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Revision: 4263
Committed: Tue Dec 16 21:36:32 2014 UTC (9 years, 9 months ago) by plouden
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Added RNEMD viscosity calculation references

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# Content
1 %% This BibTeX bibliography file was created using BibDesk.
2 %% http://bibdesk.sourceforge.net/
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5 %% Created for Patrick Louden at 2014-12-16 16:24:21 -0500
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8 %% Saved with string encoding Unicode (UTF-8)
9
10
11
12 @article{Cavalcanti07,
13 Author = {Cavalcanti, W. L. and Chen, X. and M{\"u}ller-Plathe, F.},
14 Date-Added = {2014-12-16 21:23:51 +0000},
15 Date-Modified = {2014-12-16 21:24:07 +0000},
16 Doi = {10.1002/pssa.200675201},
17 Issn = {1862-6319},
18 Journal = {physica status solidi (a)},
19 Keywords = {02.70.Ns, 05.10.−a, 07.05.Tp, 61.20.Ja, 66.20.+d, 67.57.Hi},
20 Number = {4},
21 Pages = {935--939},
22 Publisher = {WILEY-VCH Verlag},
23 Title = {Shear viscosity calculations through a reverse nonequilibrium method},
24 Url = {http://dx.doi.org/10.1002/pssa.200675201},
25 Volume = {204},
26 Year = {2007},
27 Bdsk-Url-1 = {http://dx.doi.org/10.1002/pssa.200675201}}
28
29 @article{Ho:2011zr,
30 Abstract = {Understanding and predicting the behavior of water, especially in contact with various surfaces, is a scientific challenge. Molecular-level understanding of hydrophobic effects and their macroscopic consequences, in particular, is critical to many applications. Macroscopically, a surface is classified as hydrophilic or hydrophobic depending on the contact angle formed by a water droplet. Because hydrophobic surfaces tend to cause water slip whereas hydrophilic ones do not, the former surfaces can yield self-cleaning garments and ice-repellent materials whereas the latter cannot. The results presented herein suggest that this dichotomy might be purely coincidental. Our simulation results demonstrate that hydrophilic surfaces can show features typically associated with hydrophobicity, namely liquid water slip. Further analysis provides details on the molecular mechanism responsible for this surprising result.},
31 Author = {Ho, Tuan Anh and Papavassiliou, Dimitrios V. and Lee, Lloyd L. and Striolo, Alberto},
32 Date-Added = {2014-12-15 15:24:31 +0000},
33 Date-Modified = {2014-12-15 15:24:33 +0000},
34 Doi = {10.1073/pnas.1105189108},
35 Eprint = {http://www.pnas.org/content/108/39/16170.full.pdf+html},
36 Journal = {Proceedings of the National Academy of Sciences},
37 Number = {39},
38 Pages = {16170-16175},
39 Title = {Liquid water can slip on a hydrophilic surface},
40 Url = {http://www.pnas.org/content/108/39/16170.abstract},
41 Volume = {108},
42 Year = {2011},
43 Bdsk-Url-1 = {http://www.pnas.org/content/108/39/16170.abstract},
44 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1105189108}}
45
46 @article{Bouzigues:2008ys,
47 Author = {Bouzigues, C. and Tabeling, P. and Bocquet, L.},
48 Date-Added = {2014-12-15 15:17:45 +0000},
49 Date-Modified = {2014-12-15 15:17:47 +0000},
50 Doi = {10.1103/PhysRevLett.101.114503},
51 Issue = {11},
52 Journal = {Phys. Rev. Lett.},
53 Month = {Sep},
54 Numpages = {4},
55 Pages = {114503},
56 Publisher = {American Physical Society},
57 Title = {Nanofluidics in the Debye Layer at Hydrophilic and Hydrophobic Surfaces},
58 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.114503},
59 Volume = {101},
60 Year = {2008},
61 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.114503},
62 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.114503}}
63
64 @article{Lasne:2008vn,
65 Author = {Lasne, D. and Maali, A. and Amarouchene, Y. and Cognet, L. and Lounis, B. and Kellay, H.},
66 Date-Added = {2014-12-15 15:15:12 +0000},
67 Date-Modified = {2014-12-15 15:15:13 +0000},
68 Doi = {10.1103/PhysRevLett.100.214502},
69 Issue = {21},
70 Journal = {Phys. Rev. Lett.},
71 Month = {May},
72 Numpages = {4},
73 Pages = {214502},
74 Publisher = {American Physical Society},
75 Title = {Velocity Profiles of Water Flowing Past Solid Glass Surfaces Using Fluorescent Nanoparticles and Molecules as Velocity Probes},
76 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.100.214502},
77 Volume = {100},
78 Year = {2008},
79 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.100.214502},
80 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.100.214502}}
81
82 @article{Schaeffel:2013kx,
83 Author = {Schaeffel, David and Yordanov, Stoyan and Schmelzeisen, Marcus and Yamamoto, Tetsuya and Kappl, Michael and Schmitz, Roman and D\"unweg, Burkhard and Butt, Hans-J\"urgen and Koynov, Kaloian},
84 Date-Added = {2014-12-15 15:13:13 +0000},
85 Date-Modified = {2014-12-15 15:13:15 +0000},
86 Doi = {10.1103/PhysRevE.87.051001},
87 Issue = {5},
88 Journal = {Phys. Rev. E},
89 Month = {May},
90 Numpages = {4},
91 Pages = {051001},
92 Publisher = {American Physical Society},
93 Title = {Hydrodynamic boundary condition of water on hydrophobic surfaces},
94 Url = {http://link.aps.org/doi/10.1103/PhysRevE.87.051001},
95 Volume = {87},
96 Year = {2013},
97 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.87.051001},
98 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.87.051001}}
99
100 @article{Sendner:2009uq,
101 Author = {Sendner, Christian and Horinek, Dominik and Bocquet, Lyderic and Netz, Roland R.},
102 Date-Added = {2014-12-15 14:58:24 +0000},
103 Date-Modified = {2014-12-15 14:58:24 +0000},
104 Doi = {10.1021/la901314b},
105 Eprint = {http://dx.doi.org/10.1021/la901314b},
106 Journal = {Langmuir},
107 Note = {PMID: 19591481},
108 Number = {18},
109 Pages = {10768-10781},
110 Title = {Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Slip, Viscosity, and Diffusion},
111 Url = {http://dx.doi.org/10.1021/la901314b},
112 Volume = {25},
113 Year = {2009},
114 Bdsk-Url-1 = {http://dx.doi.org/10.1021/la901314b}}
115
116 @article{Fennell:2005fk,
117 Author = {Fennell, Christopher J. and Gezelter, J. Daniel},
118 Date-Added = {2014-12-11 16:43:07 +0000},
119 Date-Modified = {2014-12-11 16:43:07 +0000},
120 Doi = {10.1021/ct050005s},
121 Eprint = {http://dx.doi.org/10.1021/ct050005s},
122 Journal = {Journal of Chemical Theory and Computation},
123 Number = {4},
124 Pages = {662-667},
125 Title = {Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih},
126 Url = {http://dx.doi.org/10.1021/ct050005s},
127 Volume = {1},
128 Year = {2005},
129 Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct050005s}}
130
131 @article{Young05,
132 Author = {T. Young},
133 Date-Added = {2014-12-10 22:18:00 +0000},
134 Date-Modified = {2014-12-10 22:18:37 +0000},
135 Journal = {Phil. Trans. R. Soc. Lond.},
136 Pages = {65-87},
137 Title = {An Essay on the Cohesion of Fluids},
138 Volume = {95},
139 Year = {1805}}
140
141 @article{Koishi09,
142 Author = {Koishi, Takahiro and Yasuoka, Kenji and Fujikawa, Shigenori and Ebisuzaki, Toshikazu and Zeng, Xiao Cheng},
143 Date-Added = {2014-12-10 22:10:55 +0000},
144 Date-Modified = {2014-12-10 22:12:14 +0000},
145 Journal = {PNAS},
146 Keywords = {nano, contact angle, pillars, surface},
147 Pages = {8435-8440},
148 Title = {Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface},
149 Volume = {106},
150 Year = {2009}}
151
152 @article{Molinero09,
153 Author = {Valeria Molinero and Emily B. Moore},
154 Date-Added = {2014-12-09 20:32:05 +0000},
155 Date-Modified = {2014-12-09 20:32:58 +0000},
156 Journal = {J. Phys. Chem. B.},
157 Keywords = {water model, mW model},
158 Pages = {4008-4016},
159 Title = {Water Modeled As an Intermediate Element between Carbon and Sillicon},
160 Volume = {113},
161 Year = {2009}}
162
163 @article{Garcia-Fernandez:2006pb,
164 Author = {Garc{\'\i}a Fern{\'a}ndez, Ram{\'o}n and Abascal, Jos{\'e} L. F. and Vega, Carlos},
165 Date-Added = {2014-12-09 19:23:55 +0000},
166 Date-Modified = {2014-12-09 19:23:55 +0000},
167 Doi = {http://dx.doi.org/10.1063/1.2183308},
168 Eid = 144506,
169 Journal = {The Journal of Chemical Physics},
170 Number = {14},
171 Pages = {-},
172 Title = {The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface},
173 Url = {http://scitation.aip.org/content/aip/journal/jcp/124/14/10.1063/1.2183308},
174 Volume = {124},
175 Year = {2006},
176 Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/124/14/10.1063/1.2183308},
177 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2183308}}
178
179 @article{Hirvi06,
180 Author = {Janne T. Hirvi and Tapani A. Pakkanen},
181 Date-Added = {2014-12-08 21:57:42 +0000},
182 Date-Modified = {2014-12-08 21:59:15 +0000},
183 Journal = {J. Chem. Phys.},
184 Keywords = {contact angle},
185 Pages = {144712},
186 Title = {Molecular dynamics simulations of water droplets on polymer surfaces},
187 Volume = {125},
188 Year = {2006}}
189
190 @article{Hautman91,
191 Author = {Joseph Hautman and Michael L. Klein},
192 Date-Added = {2014-12-08 21:55:44 +0000},
193 Date-Modified = {2014-12-08 21:57:40 +0000},
194 Journal = {Phys. Rev. Lett.},
195 Keywords = {contact angle},
196 Number = {13},
197 Pages = {1763-1766},
198 Title = {Microscopic Wetting Phenomena},
199 Volume = {67},
200 Year = {1991}}
201
202 @article{Ruijter99,
203 Author = {M. J. de Ruijter and T. D. Blake and J. De Coninck},
204 Date-Added = {2014-12-08 19:46:25 +0000},
205 Date-Modified = {2014-12-08 19:47:33 +0000},
206 Journal = {Langmuir},
207 Keywords = {contact angle},
208 Pages = {7836-7847},
209 Title = {Dynamic Wetting Studied by Molecular Modeling Simulations of Droplet Spreading},
210 Volume = {15},
211 Year = {1999}}
212
213 @article{Ritchie12,
214 Author = {John A. Ritchie and Jamileh Seyed Yazdi and Dusan Bratko and Alenka Luzar},
215 Date-Added = {2014-12-05 19:20:33 +0000},
216 Date-Modified = {2014-12-05 19:21:36 +0000},
217 Journal = {J. Phys. Chem. C},
218 Keywords = {surface, contact angle, electrowetting},
219 Pages = {8634-8641},
220 Title = {Metastable Sessile Nanodroplets on Nanopatterned Surfaces},
221 Volume = {116},
222 Year = {2012}}
223
224 @article{Daub11,
225 Author = {Christopher D. Daub and Dusan Bratko and Alenka Luzar},
226 Date-Added = {2014-12-05 19:19:04 +0000},
227 Date-Modified = {2014-12-05 19:20:29 +0000},
228 Journal = {J. Phys. Chem. C},
229 Keywords = {surface, contact angle, electrowetting},
230 Pages = {22393-22399},
231 Title = {Electric control of wetting by salty nanodrops: molecular dynamics simulations},
232 Volume = {115},
233 Year = {2011}}
234
235 @article{Daub10,
236 Author = {Christopher D. Daub and Jihang Wang and Shobhit Kudesia and Dusan Bratko and Alenka Luzar},
237 Date-Added = {2014-12-05 19:17:45 +0000},
238 Date-Modified = {2014-12-05 19:19:00 +0000},
239 Journal = {Faraday Discussions},
240 Keywords = {contact angle, surface, electrowetting},
241 Pages = {67-77},
242 Title = {The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop},
243 Volume = {146},
244 Year = {2010}}
245
246 @article{Daub07,
247 Author = {Christopher D. Daub and Dusan Bratko and Kevin Leung and Alenka Luzar},
248 Date-Added = {2014-12-05 19:16:05 +0000},
249 Date-Modified = {2014-12-05 19:17:33 +0000},
250 Journal = {J. Phys. Chem. C. Lett.},
251 Keywords = {contact angle, surface, electrowetting},
252 Pages = {505-509},
253 Title = {Electrowetting at the Nanoscale},
254 Volume = {111},
255 Year = {2007}}
256
257 @article{Manukyan11,
258 Author = {G. Manukyan and J. M. Oh and D. van den Ende and R. G. H. Lammertink and F. Mugele},
259 Date-Added = {2014-12-05 19:06:11 +0000},
260 Date-Modified = {2014-12-05 19:08:49 +0000},
261 Journal = {Phys. Rev. Lett.},
262 Keywords = {experimental, surface, contact angle, electrowetting},
263 Pages = {014501},
264 Title = {Electric switching of wetting states on superhydrophobic surfaces: a route towards reversible Cassie-to-Wenzel transitions},
265 Volume = {106},
266 Year = {2011}}
267
268 @article{Dhindsa06,
269 Author = {M. S. Dhindsa and N. R. Smith and J. Heikenfeld},
270 Date-Added = {2014-12-05 18:08:22 +0000},
271 Date-Modified = {2014-12-05 18:09:22 +0000},
272 Journal = {Langmuir},
273 Keywords = {experimental, surface, contact angle, electrowetting},
274 Pages = {9030-9034},
275 Title = {Reversible electrowetting of vertically aligned superhydrophobic carbon nanofibers},
276 Volume = {22},
277 Year = {2006}}
278
279 @article{Herbertson06,
280 Author = {D. L. Herbertson and C. R. Evans and N. J. Shirtcliffe and G. McHale and M. I. Newton},
281 Date-Added = {2014-12-05 18:06:20 +0000},
282 Date-Modified = {2014-12-05 18:08:17 +0000},
283 Journal = {Sensors and Actuators A},
284 Keywords = {experimental, surface, contact angle, electrowetting},
285 Pages = {189-193},
286 Title = {Electrowetting on superhydrophobic SU-8 patterned surfaces},
287 Volume = {130-131},
288 Year = {2006}}
289
290 @article{Verplanck07,
291 Author = {N. Verplanck and E. Galopin and J.-C. Camart and V. Thomy},
292 Date-Added = {2014-12-05 18:04:34 +0000},
293 Date-Modified = {2014-12-05 18:06:11 +0000},
294 Journal = {Nano Letters},
295 Keywords = {experimental,surface, contact angle, electrowetting},
296 Number = {3},
297 Pages = {813-817},
298 Title = {Reversible electrowetting on superhydrophobic silicon nanowires},
299 Volume = {7},
300 Year = {2007}}
301
302 @article{Sun04,
303 Author = {T. Sun and G. Wang and L. Feng and B. Liu and Y. Ma and L. Jiang and D. Zhu},
304 Date-Added = {2014-12-05 18:01:24 +0000},
305 Date-Modified = {2014-12-05 18:03:03 +0000},
306 Journal = {Angew. Chem. Int. Ed.},
307 Keywords = {experimental, contact angle, surface},
308 Pages = {357-360},
309 Title = {Reversible switching between superhydrophilicity and superhydrophobicity},
310 Volume = {43},
311 Year = {2004}}
312
313 @article{Liu04,
314 Author = {H. Liu and L. Feng and J. Zhai and L. Jiang and D. Zhu},
315 Date-Added = {2014-12-05 17:59:40 +0000},
316 Date-Modified = {2014-12-05 18:01:15 +0000},
317 Journal = {Langmuir},
318 Keywords = {experimental, surface, contact angle},
319 Pages = {5659-5661},
320 Title = {Reversible wettability of a chemical vapor deposition prepared ZnO film between superhydrophobicity and superhydrophilicty},
321 Volume = {20},
322 Year = {2004}}
323
324 @article{Tadanaga00,
325 Author = {K. Tadanada and J. Morinaga and A. Matsuda and T. Minami},
326 Date-Added = {2014-12-05 17:56:24 +0000},
327 Date-Modified = {2014-12-05 17:58:00 +0000},
328 Journal = {Chem. Matter.},
329 Keywords = {experimental, contact angle, surface},
330 Pages = {590-592},
331 Title = {Superhyrophobic-Superhydrophilic Micropatterning on Flowerlike Alumina Coating Film by the Sol-Gel Method},
332 Volume = {12},
333 Year = {2000}}
334
335 @article{Ahuja08,
336 Author = {A. Ahuja and J. A. Taylor and V. Lifton and A. A. Sidorenko and T. R. Salamon and E. J. Lobaton and P. Kolodner and T. N. Krupenkin},
337 Date-Added = {2014-12-05 17:48:19 +0000},
338 Date-Modified = {2014-12-05 17:50:42 +0000},
339 Journal = {Langmuir},
340 Keywords = {experimental, contact angle, nano, surface},
341 Pages = {9-14},
342 Title = {Nanonails: A Simple Geometric Approach to Electrically Tunable Superlyophobic Surfaces},
343 Volume = {24},
344 Year = {2008}}
345
346 @article{Sazaki12,
347 Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokomine, M. and Furukawa, Y.},
348 Date-Added = {2014-12-04 22:09:50 +0000},
349 Date-Modified = {2014-12-04 22:11:05 +0000},
350 Journal = {PNAS},
351 Keywords = {QLL, crystal surface},
352 Number = {4},
353 Pages = {1052-1055},
354 Title = {Quasi-liquid layers on ice crystal surfaces are made up of two different phases},
355 Volume = {109},
356 Year = {2012}}
357
358 @article{Sazaki10,
359 Author = {Sazaki, G. and Zepeda, S. and Nakatsubo, S. and Yokoyama, E. and Furukawa, Y.},
360 Date-Added = {2014-12-04 22:07:48 +0000},
361 Date-Modified = {2014-12-04 22:09:47 +0000},
362 Journal = {PNAS},
363 Keywords = {QLL, microscopy, crystal surface},
364 Number = {46},
365 Pages = {19702-19707},
366 Title = {Elementary steps at the surface of ice crystals visualized by advanced optical microscopy},
367 Volume = {107},
368 Year = {2010}}
369
370 @article{Nada11b,
371 Author = {H. Nada},
372 Date-Added = {2014-12-04 20:55:30 +0000},
373 Date-Modified = {2014-12-04 20:56:52 +0000},
374 Journal = {Crystal growth \& design},
375 Keywords = {Crystal growth},
376 Number = {7},
377 Pages = {3130-3136},
378 Title = {Analysis of ice crystal growth shape under high pressure using molecular dynamics simulation},
379 Volume = {11},
380 Year = {2011}}
381
382 @article{Nada08,
383 Author = {H. Nada and Y. Furukawa},
384 Date-Added = {2014-12-04 20:24:34 +0000},
385 Date-Modified = {2014-12-04 20:25:49 +0000},
386 Journal = {J. Phys. Chem. B.},
387 Keywords = {Antifreeze proteins},
388 Pages = {7111-7119},
389 Title = {Growth inhibition mechanism of an ice-water interface by a mutant of winter flounder antifreeze protein: A molecular dynamics study},
390 Volume = {112},
391 Year = {2008}}
392
393 @article{Nada11,
394 Author = {H. Nada and Y. Furukawa},
395 Date-Added = {2014-12-04 20:20:34 +0000},
396 Date-Modified = {2014-12-04 20:21:48 +0000},
397 Journal = {PCCP},
398 Keywords = {Antifreeze proteins},
399 Pages = {19936-19942},
400 Title = {Growth inhibition at the ice prismatic plane induced by a spruce budworm antifreeze protein: a molecular dynamics simulation study},
401 Volume = {13},
402 Year = {2011}}
403
404 @article{Vrbka07,
405 Author = {Vrbka, L. and Jungwirth, P.},
406 Date-Added = {2014-12-04 19:16:47 +0000},
407 Date-Modified = {2014-12-04 19:18:30 +0000},
408 Journal = {Journal of Molecular Liquids},
409 Keywords = {SPC/E, melting point, salt, NaCl},
410 Pages = {64-70},
411 Title = {Molecular dynamics simulations of freezing of water and salt solutions},
412 Volume = {134},
413 Year = {2007}}
414
415 @article{Fernandez06,
416 Author = {Garcia Fernandec, R. and Abascal, J. L. F. and Vega, C.},
417 Date-Added = {2014-12-04 19:02:51 +0000},
418 Date-Modified = {2014-12-04 19:04:36 +0000},
419 Journal = {J. Chem. Phys.},
420 Keywords = {melting point, SPC/E, TIP4P, TIP4P-Ew, TIP4P/Ice, TIP4P/2005, TIP5P, TIP5P-Ew},
421 Pages = {144506},
422 Title = {The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface},
423 Volume = {124},
424 Year = {2006}}
425
426 @article{Sanz04b,
427 Author = {E. Sanz and C. Vega and J. L. F. Abascal and L. G. MacDowell},
428 Date-Added = {2014-12-04 18:59:12 +0000},
429 Date-Modified = {2014-12-05 19:30:52 +0000},
430 Journal = {Phys. Rev. Lett.},
431 Keywords = {SPC/E, TIP4P, phase diagram},
432 Number = {25},
433 Pages = {255701},
434 Title = {Phase Diagram of Water from Computer Simulation},
435 Volume = {92},
436 Year = {2004}}
437
438 @article{Abascal07,
439 Author = {Abascal, J. L. F. and Garcia Fernandec, R. and MacDowell, L. G. and Sanz, E. and Vega, C.},
440 Date-Added = {2014-12-04 18:28:27 +0000},
441 Date-Modified = {2014-12-04 18:31:09 +0000},
442 Journal = {Journal of Molecular Liquids},
443 Keywords = {SPC, SPC/E, TIP4P, TIP4P/Ice, TIP4P/2005, melting point},
444 Pages = {214},
445 Title = {Ice: A fruitful source of information about liquid water},
446 Volume = {136},
447 Year = {2007}}
448
449 @article{Koyama04,
450 Author = {Koyama, Yuji and Tanaka, Hideki and Gao, Gunangtu and Zeng, X. C.},
451 Date-Added = {2014-12-04 18:23:38 +0000},
452 Date-Modified = {2014-12-04 18:25:40 +0000},
453 Journal = {J. Chem. Phys.},
454 Keywords = {TIP4P, TIP5P, melting point},
455 Pages = {7926},
456 Title = {Melting points and thermal expansitivities of proton-disordered hexangonal ice with several model potentials},
457 Volume = {121},
458 Year = {2004}}
459
460 @article{Wang05,
461 Author = {Wang, J. and Yoo, S. and Bai, J. and Morris, James R. and Zeng, X. C.},
462 Date-Added = {2014-12-04 18:20:24 +0000},
463 Date-Modified = {2014-12-04 18:22:11 +0000},
464 Journal = {J. Chem. Phys.},
465 Keywords = {TIP4P, TIP5P, TIP4P-Ew, TIP5P-Ew, melting point,},
466 Pages = {036101},
467 Title = {Melting temperature of ice Ih calculated from coexisting solid-liquid phases},
468 Volume = {123},
469 Year = {2005}}
470
471 @article{Gao00,
472 Author = {Gao, G. T. and Zeng, X. C.},
473 Date-Added = {2014-12-04 18:17:33 +0000},
474 Date-Modified = {2014-12-04 18:19:06 +0000},
475 Journal = {J. Chem. Phys.},
476 Keywords = {TIP4P, melting point},
477 Pages = {8534},
478 Title = {The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water},
479 Volume = {112},
480 Year = {2000}}
481
482 @article{Abascal05b,
483 Author = {Abascal, J. L. F. and Sanz, E. and Garcia Fernandec, R. and Vega, C.},
484 Date-Added = {2014-12-04 17:33:13 +0000},
485 Date-Modified = {2014-12-04 17:34:28 +0000},
486 Journal = {J. Chem. Phys.},
487 Keywords = {TIP4P/Ice, water model, ice model},
488 Pages = {234511},
489 Title = {A potential model for the study of ices and amorphous water: TIP4P/Ice},
490 Volume = {122},
491 Year = {2005}}
492
493 @article{Abascal05,
494 Author = {Abascal, J. L. F. and Vega, C.},
495 Date-Added = {2014-12-04 17:31:39 +0000},
496 Date-Modified = {2014-12-04 17:32:47 +0000},
497 Journal = {J. Chem. Phys.},
498 Keywords = {TIP4P/2005, water model},
499 Pages = {234505},
500 Title = {A general purpose model for the condensed phases of water: TIP4P/2005},
501 Volume = {123},
502 Year = {2005}}
503
504 @article{Jorgensen85,
505 Author = {Jorgensen, W. L. and Madura, J. D.},
506 Date-Added = {2014-12-04 17:28:22 +0000},
507 Date-Modified = {2014-12-04 17:30:26 +0000},
508 Journal = {Mol. Phys.},
509 Pages = {1381-1392},
510 Title = {Temperature and size dependence for monte carlo simulations of TIP4P water},
511 Volume = {56},
512 Year = {1985}}
513
514 @article{Berendsen81,
515 Author = {Berendsen, H. J. C. and Postma, J. P. M and van Gunsteren, W. F. and Hermans, J.},
516 Date-Added = {2014-12-04 17:24:52 +0000},
517 Date-Modified = {2014-12-10 22:31:51 +0000},
518 Journal = {Intermolecular Forces},
519 Pages = {331},
520 Title = {Interaction models for water in relation to protein hydration},
521 Year = {1981}}
522
523 @article{Bell08,
524 Author = {Bell, Robin E.},
525 Date-Added = {2014-12-04 16:42:53 +0000},
526 Date-Modified = {2014-12-04 16:44:20 +0000},
527 Journal = {Nature Geoscience},
528 Keywords = {ice-water friction},
529 Pages = {297-304},
530 Title = {The role of subglacial water in ice-sheet mass balance},
531 Volume = {1},
532 Year = {2008}}
533
534 @article{Cuffey99,
535 Author = {Cuffey, K. M. and Conway, H. and Hallet, B. and Gades, A. M. and Raymond, C. F.},
536 Date-Added = {2014-12-04 16:22:37 +0000},
537 Date-Modified = {2014-12-04 16:40:21 +0000},
538 Journal = {Geophysical Research Letters},
539 Keywords = {ice-water friction},
540 Pages = {751-754},
541 Title = {Interfacial water in polar glaciers and glacier sliding at -17 C},
542 Volume = {26},
543 Year = {1999}}
544
545 @article{Lishman13,
546 Author = {Lishman, B. and Sammonds, P. R. and Feltham, D. L.},
547 Date-Added = {2014-12-04 15:49:46 +0000},
548 Date-Modified = {2014-12-04 22:46:37 +0000},
549 Journal = {Cold Regions Science and Technology},
550 Keywords = {ice-ice friction},
551 Pages = {9-13},
552 Title = {Critical slip and time dependence in sea ice friction},
553 Volume = {90-91},
554 Year = {2013}}
555
556 @article{Pritchard12,
557 Author = {Pritchard, R. S. and Knoke, G. S. and Echert, D. C. "Skip"},
558 Date-Added = {2014-12-04 15:42:01 +0000},
559 Date-Modified = {2014-12-04 15:44:47 +0000},
560 Journal = {Cold Regions Science and Technology},
561 Keywords = {ice-ice friction},
562 Pages = {8-16},
563 Title = {Sliding friction of sea ice blocks},
564 Volume = {76-77},
565 Year = {2012}}
566
567 @article{Sukhorukov13,
568 Author = {Sukhorukov, S. and Loset, S.},
569 Date-Added = {2014-12-04 15:39:43 +0000},
570 Date-Modified = {2014-12-04 15:41:18 +0000},
571 Journal = {Cold Regions Science and Technology},
572 Keywords = {ice-ice friction},
573 Pages = {1-12},
574 Title = {Friction of sea ice on sea ice},
575 Volume = {94},
576 Year = {2013}}
577
578 @article{Casassa91,
579 Author = {Casassa, G. and Narita, H. and Maeno, N.},
580 Date-Added = {2014-12-04 15:36:55 +0000},
581 Date-Modified = {2014-12-04 15:39:02 +0000},
582 Journal = {J. Appl. Phys.},
583 Keywords = {ice-ice friction},
584 Number = {6},
585 Pages = {3745},
586 Title = {Shear cell experiments of snow and ice friction},
587 Volume = {69},
588 Year = {1991}}
589
590 @article{Golding10,
591 Author = {N. Golding, E. M. Schulson, C. E. Renshaw},
592 Date-Added = {2014-12-04 15:28:06 +0000},
593 Date-Modified = {2014-12-04 15:29:04 +0000},
594 Journal = {Acta Materialia},
595 Pages = {5043-5056},
596 Title = {Shear faulting and localized heating in ice: The influence of confinement},
597 Volume = {58},
598 Year = {2010}}
599
600 @article{Samadashvili13,
601 Annote = {Molecular dynamics simulations of ice Ih where two blocks of ice are compressed against on another with a load at varying temperatures and sheared past one another. This study was conducted at multiple loads and multiple temperatures to determine the behavior of the coefficient of friction, as well as with several water models including the SPC, TIP4P, TIP4P/2005, and TIP4P/Ice.},
602 Author = {N. Samadashvili and B. Reischl and T. Hynninen and T. Ala-Nissila and A. S. Foster},
603 Date-Added = {2014-12-04 14:55:07 +0000},
604 Date-Modified = {2014-12-05 19:29:39 +0000},
605 Journal = {Friction},
606 Keywords = {ice friction},
607 Pages = {242-251},
608 Title = {Atomistic simulations of friction at an ice-ice interface},
609 Volume = {1},
610 Year = {2013}}
611
612 @article{Sanz04,
613 Annote = {Using the MC (and Rahman-Parrinello-type MC), and Gibbs-Duhem, the phase diagram for the TIP4P water model is generated. Ices (I, II, III, V, VI, and VII) are found to be stable, while ices (IV, IX) are found to be metastable. Ice I melting point at p=1bar to be Tm = 232(5)K. TIP5P ice I melting point found to be Tm=274(5)K. },
614 Author = {E. Sanz and C. Vega and J. L. F. Abascal and L. G. MacDowell},
615 Date-Added = {2014-11-25 17:32:43 +0000},
616 Date-Modified = {2014-12-05 19:30:08 +0000},
617 Journal = {J. Chem. Phys.},
618 Keywords = {Ice, phase diagram, TIP4P, TIP5P},
619 Number = {2},
620 Pages = {1165},
621 Title = {Tracing the phase diagram of the gour-site water potential (TIP4P)},
622 Volume = {121},
623 Year = {2004}}
624
625 @article{Zhang14,
626 Annote = {Investigated the effect of surface roughness of a LJ surface on rate of ice nucleation using mW water model. Nucleation found to be promoted if surface roughness if the characteristic length of the surface matches well with ice crystal. Surface "roughness" was a pillared surface, similar to Cassie-Wenzel transition surfaces.},
627 Author = {Xiang-Xiong, Min Chen, Ming Fu},
628 Date-Added = {2014-11-21 19:45:57 +0000},
629 Date-Modified = {2014-11-21 19:49:05 +0000},
630 Journal = {J. Chem. Phys.},
631 Pages = {124709},
632 Title = {Impact of surface nanostructure on ice nucleation},
633 Volume = {141},
634 Year = {2014}}
635
636 @article{Conde08,
637 Annote = {MD simulations of ice Ih / vaccum interfaces with the SPC/E, TIP4P, TIP4P/Ice, and Tip4P/2005 water models. Used tetrahedrality as measurement of liquid layer thickness. },
638 Author = {M. M. Conde, C. Vega, A. Patrykiejew},
639 Date-Added = {2014-11-21 19:16:18 +0000},
640 Date-Modified = {2014-12-04 22:38:15 +0000},
641 Journal = {J. Chem. Phys.},
642 Keywords = {QLL},
643 Pages = {014702-1},
644 Title = {The thickness of a liquid layer on the free surface of ice as obtained from computer simulation},
645 Volume = {129},
646 Year = {2008}}
647
648 @article{Limmer14,
649 Author = {David T. Limmer and David Chandler},
650 Date-Added = {2014-11-19 19:31:03 +0000},
651 Date-Modified = {2014-12-04 22:47:00 +0000},
652 Journal = {J. Chem. Phys.},
653 Keywords = {QLL, mW model},
654 Pages = {18C505-1},
655 Title = {Premelting, fluctuations, and coarse-graining of water-ice interface},
656 Volume = {141},
657 Year = {2014}}
658
659 @article{Louden13,
660 Author = {Louden, Patrick B. and Gezelter, J. Daniel},
661 Date-Added = {2014-06-24 14:10:37 +0000},
662 Date-Modified = {2014-06-24 14:10:53 +0000},
663 Doi = {http://dx.doi.org/10.1063/1.4832378},
664 Eid = 194710,
665 Journal = {The Journal of Chemical Physics},
666 Number = {19},
667 Pages = {-},
668 Title = {Simulations of solid-liquid friction at ice-Ih/water interfaces},
669 Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
670 Volume = {139},
671 Year = {2013},
672 Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832378},
673 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4832378}}
674
675 @article{Beaglehole93,
676 Author = {Beaglehole, D. and Wilson, P.},
677 Date-Added = {2013-09-10 14:24:51 +0000},
678 Date-Modified = {2013-09-10 14:24:58 +0000},
679 Doi = {10.1021/j100144a025},
680 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100144a025},
681 Journal = {The Journal of Physical Chemistry},
682 Number = {42},
683 Pages = {11053-11055},
684 Title = {Thickness and anisotropy of the ice-water interface},
685 Url = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
686 Volume = {97},
687 Year = {1993},
688 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100144a025},
689 Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100144a025}}
690
691 @article{Bryk02,
692 Author = {Taras Bryk and A. D. J. Haymet},
693 Date-Added = {2013-09-10 14:23:32 +0000},
694 Date-Modified = {2013-09-10 14:23:42 +0000},
695 Doi = {10.1063/1.1519538},
696 Journal = {The Journal of Chemical Physics},
697 Keywords = {liquid structure; molecular dynamics method; water; ice; interface structure},
698 Number = {22},
699 Pages = {10258-10268},
700 Publisher = {AIP},
701 Title = {Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces},
702 Url = {http://link.aip.org/link/?JCP/117/10258/1},
703 Volume = {117},
704 Year = {2002},
705 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/117/10258/1},
706 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1519538}}
707
708 @article{Gay02,
709 Author = {S. C. Gay and E. J. Smith and A. D. J. Haymet},
710 Date-Added = {2013-09-10 14:22:50 +0000},
711 Date-Modified = {2013-09-10 14:22:54 +0000},
712 Doi = {10.1063/1.1471556},
713 Journal = {The Journal of Chemical Physics},
714 Keywords = {ice; melting; molecular dynamics method; crystal structure; digital simulation},
715 Number = {20},
716 Pages = {8876-8880},
717 Publisher = {AIP},
718 Title = {Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water},
719 Url = {http://link.aip.org/link/?JCP/116/8876/1},
720 Volume = {116},
721 Year = {2002},
722 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/116/8876/1},
723 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1471556}}
724
725 @article{Duman:2001qy,
726 Author = {Duman, John G},
727 Date-Added = {2013-09-10 14:21:59 +0000},
728 Date-Modified = {2013-09-10 14:22:07 +0000},
729 Doi = {10.1146/annurev.physiol.63.1.327},
730 Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physiol.63.1.327},
731 Journal = {Annual Review of Physiology},
732 Note = {PMID: 11181959},
733 Number = {1},
734 Pages = {327-357},
735 Title = {ANTIFREEZE AND ICE NUCLEATOR PROTEINS IN TERRESTRIAL ARTHROPODS},
736 Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
737 Volume = {63},
738 Year = {2001},
739 Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physiol.63.1.327},
740 Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physiol.63.1.327}}
741
742 @article{Chapsky97,
743 Author = {Chapsky, Lars and Rubinsky, Boris},
744 Date = {1997/07/21},
745 Date-Added = {2013-09-10 14:21:02 +0000},
746 Date-Modified = {2013-09-10 14:21:09 +0000},
747 Id = {S0014-5793(97)00787-4},
748 Isbn = {0014-5793},
749 Journal = {FEBS letters},
750 Journal1 = {FEBS letters},
751 Journal2 = {FEBS Lett},
752 Keywords = {Antifreeze proteins; Protein adsorption; Temperature gradient thermometry; Ice},
753 Month = {07},
754 Number = {1},
755 Pages = {241--244},
756 Publisher = {Elsevier Science B.V.},
757 Title = {Kinetics of antifreeze protein-induced ice growth inhibition},
758 Ty = {ABST},
759 Url = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true},
760 Volume = {412},
761 Year = {1997},
762 Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0014579397007874?showall=true}}
763
764 @article{Weber83,
765 Annote = {doi: 10.1021/j100244a057},
766 Author = {Weber, Thomas A. and Stillinger, Frank H.},
767 Booktitle = {The Journal of Physical Chemistry},
768 Da = {1983/10/01},
769 Date = {1983/10/01},
770 Date-Added = {2013-09-10 14:20:08 +0000},
771 Date-Modified = {2013-09-10 14:20:17 +0000},
772 Doi = {10.1021/j100244a057},
773 Isbn = {0022-3654},
774 Journal = {The Journal of Physical Chemistry},
775 Journal1 = {J. Phys. Chem.},
776 M3 = {doi: 10.1021/j100244a057},
777 Month = {2013/09/10},
778 Number = {21},
779 Pages = {4277--4281},
780 Publisher = {American Chemical Society},
781 Title = {Molecular dynamics study of ice crystallite melting},
782 Ty = {JOUR},
783 Url = {http://dx.doi.org/10.1021/j100244a057},
784 Volume = {87},
785 Year = {1983},
786 Year1 = {1983},
787 Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100244a057}}
788
789 @article{Han92,
790 Author = {Han, K. and Hale, B. N.},
791 Date-Added = {2013-09-10 14:19:03 +0000},
792 Date-Modified = {2013-09-10 14:19:07 +0000},
793 Doi = {10.1103/PhysRevB.45.29},
794 Issue = {1},
795 Journal = {Phys. Rev. B},
796 Month = {Jan},
797 Pages = {29--35},
798 Publisher = {American Physical Society},
799 Title = {Monte Carlo study of a simple model bulk-ice-Ih system: \textit{P} - \textit{T} melting behavior at constant volume},
800 Url = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
801 Volume = {45},
802 Year = {1992},
803 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.45.29},
804 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.45.29}}
805
806 @article{Hayward02,
807 Abstract = {Orientational order parameters for four crystallographically distinct ice/water interfaces are defined and measured in molecular dynamics computer simulations of the CF1 central force model of water. We find that all interfaces are broad{,} with consistently different orientational structures found among the four interfaces. We also define and measure a local order parameter in the interfaces related to oxygen-oxygen coordination number{,} and show that this measure of the interfacial width is extremely broad. Combining recent results for the translational order parameters{,} average density order parameters and diffusion coefficient order parameters{,} for this model of water{,} coupled with other simulations of rigid models of water{,} a clear picture of the structure of the ice/water interface emerges. This also reveals a possible explanation for the differential accumulation of certain solutes at the ice/water interface.},
808 Author = {Hayward, Jennifer A. and Haymet, A. D. J.},
809 Date-Added = {2013-09-10 14:18:04 +0000},
810 Date-Modified = {2013-09-10 14:18:11 +0000},
811 Doi = {10.1039/B202039D},
812 Issue = {15},
813 Journal = {Phys. Chem. Chem. Phys.},
814 Pages = {3712-3719},
815 Publisher = {The Royal Society of Chemistry},
816 Title = {The ice/water interface: orientational order parameters for the basal{,} prism{,} {20[2 with combining macron]1}{,} and {2[1 with combining macron][1 with combining macron]0} interfaces of ice Ih},
817 Url = {http://dx.doi.org/10.1039/B202039D},
818 Volume = {4},
819 Year = {2002},
820 Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202039D}}
821
822 @article{Nada95,
823 Author = {Hiroki Nada and Yoshinori Furukawa},
824 Date-Added = {2013-09-10 14:16:57 +0000},
825 Date-Modified = {2013-09-10 14:17:03 +0000},
826 Doi = {10.1143/JJAP.34.583},
827 Journal = {Japanese Journal of Applied Physics},
828 Number = {Part 1, No. 2A},
829 Numpages = {5},
830 Pages = {583-588},
831 Publisher = {The Japan Society of Applied Physics},
832 Title = {Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics Study},
833 Url = {http://jjap.jsap.jp/link?JJAP/34/583/},
834 Volume = {34},
835 Year = {1995},
836 Bdsk-Url-1 = {http://jjap.jsap.jp/link?JJAP/34/583/},
837 Bdsk-Url-2 = {http://dx.doi.org/10.1143/JJAP.34.583}}
838
839 @article{Nada12,
840 Author = {Nada, Hiroki and Furukawa, Yoshinori},
841 Date = {2012/07//print},
842 Date-Added = {2013-09-10 14:15:54 +0000},
843 Date-Modified = {2013-09-10 14:16:01 +0000},
844 Isbn = {0032-3896},
845 Journal = {Polym J},
846 Month = {07},
847 Number = {7},
848 Pages = {690--698},
849 Publisher = {The Society of Polymer Science, Japan},
850 Title = {Antifreeze proteins: computer simulation studies on the mechanism of ice growth inhibition},
851 Ty = {JOUR},
852 Url = {http://dx.doi.org/10.1038/pj.2012.13},
853 Volume = {44},
854 Year = {2012},
855 Bdsk-Url-1 = {http://dx.doi.org/10.1038/pj.2012.13}}
856
857 @article{Ewald,
858 Author = {Christopher J. Fennell and J. Daniel Gezelter},
859 Date-Added = {2013-09-10 14:14:59 +0000},
860 Date-Modified = {2013-09-10 14:15:03 +0000},
861 Doi = {10.1063/1.2206581},
862 Eid = {234104},
863 Journal = {The Journal of Chemical Physics},
864 Keywords = {Lennard-Jones potential; liquid theory; molecular dynamics method},
865 Number = {23},
866 Numpages = {12},
867 Pages = {234104},
868 Publisher = {AIP},
869 Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
870 Url = {http://link.aip.org/link/?JCP/124/234104/1},
871 Volume = {124},
872 Year = {2006},
873 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/124/234104/1},
874 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}
875
876 @article{Laage08,
877 Author = {Laage, Damien and Hynes, James T.},
878 Date-Added = {2013-09-10 13:29:18 +0000},
879 Date-Modified = {2013-09-10 13:29:25 +0000},
880 Doi = {10.1021/jp805217u},
881 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp805217u},
882 Journal = {The Journal of Physical Chemistry B},
883 Note = {PMID: 18942871},
884 Number = {45},
885 Pages = {14230-14242},
886 Title = {On the Molecular Mechanism of Water Reorientation},
887 Url = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
888 Volume = {112},
889 Year = {2008},
890 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp805217u},
891 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp805217u}}
892
893 @article{Kumar09,
894 Abstract = {We introduce the space-dependent correlation function C Q(r) and time-dependent autocorrelation function C Q(t) of the local tetrahedral order parameter Q ≡ Q(r,t). By using computer simulations of 512 waterlike particles interacting through the transferable interaction potential with five points (TIP5 potential), we investigate C Q(r) in a broad region of the phase diagram. We find that at low temperatures C Q(t) exhibits a two-step time-dependent decay similar to the self-intermediate scattering function and that the corresponding correlation time τQ displays a dynamic cross-over from non-Arrhenius behavior for T > T W to Arrhenius behavior for T < T W, where T W denotes the Widom temperature where the correlation length has a maximum as T is decreased along a constant-pressure path. We define a tetrahedral entropy S Q associated with the local tetrahedral order of water molecules and find that it produces a major contribution to the specific heat maximum at the Widom line. Finally, we show that τQ can be extracted from S Q by using an analog of the Adam--Gibbs relation.},
895 Author = {Kumar, Pradeep and Buldyrev, Sergey V. and Stanley, H. Eugene},
896 Date-Added = {2013-09-10 13:27:51 +0000},
897 Date-Modified = {2013-09-10 13:27:58 +0000},
898 Doi = {10.1073/pnas.0911094106},
899 Eprint = {http://www.pnas.org/content/106/52/22130.full.pdf+html},
900 Journal = {Proceedings of the National Academy of Sciences},
901 Number = {52},
902 Pages = {22130-22134},
903 Title = {A tetrahedral entropy for water},
904 Url = {http://www.pnas.org/content/106/52/22130.abstract},
905 Volume = {106},
906 Year = {2009},
907 Bdsk-Url-1 = {http://www.pnas.org/content/106/52/22130.abstract},
908 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0911094106}}
909
910 @article{Furse08,
911 Author = {Furse, Kristina E. and Corcelli, Steven A.},
912 Date-Added = {2013-09-10 13:25:57 +0000},
913 Date-Modified = {2013-09-10 13:26:03 +0000},
914 Doi = {10.1021/ja803728g},
915 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja803728g},
916 Journal = {Journal of the American Chemical Society},
917 Note = {PMID: 18767841},
918 Number = {39},
919 Pages = {13103-13109},
920 Title = {The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA},
921 Url = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
922 Volume = {130},
923 Year = {2008},
924 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja803728g},
925 Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja803728g}}
926
927 @article{Pit99,
928 Author = {Pit, Remmelt and Hervet, Hubert and L{\'e}ger, Liliane},
929 Date-Added = {2013-09-09 22:18:25 +0000},
930 Date-Modified = {2013-09-09 22:18:35 +0000},
931 Doi = {10.1023/A:1019161101812},
932 Issn = {1023-8883},
933 Journal = {Tribology Letters},
934 Keywords = {slip; lubrication; friction; lyophobic; liquid--solid interface},
935 Language = {English},
936 Number = {2-3},
937 Pages = {147-152},
938 Publisher = {Kluwer Academic Publishers-Plenum Publishers},
939 Title = {Friction and slip of a simple liquid at a solid surface},
940 Url = {http://dx.doi.org/10.1023/A%3A1019161101812},
941 Volume = {7},
942 Year = {1999},
943 Bdsk-Url-1 = {http://dx.doi.org/10.1023/A%3A1019161101812},
944 Bdsk-Url-2 = {http://dx.doi.org/10.1023/A:1019161101812}}
945
946 @article{Berendsen87,
947 Author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
948 Date-Added = {2013-09-09 22:17:15 +0000},
949 Date-Modified = {2013-09-09 22:17:24 +0000},
950 Doi = {10.1021/j100308a038},
951 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100308a038},
952 Journal = {The Journal of Physical Chemistry},
953 Number = {24},
954 Pages = {6269-6271},
955 Title = {The missing term in effective pair potentials},
956 Url = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
957 Volume = {91},
958 Year = {1987},
959 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100308a038},
960 Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100308a038}}
961
962 @article{Wilson10,
963 Author = {Wilson, P. W. and Haymet, A. D. J.},
964 Date-Added = {2013-09-09 22:15:46 +0000},
965 Date-Modified = {2013-09-09 22:16:06 +0000},
966 Doi = {10.1021/jp105001c},
967 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp105001c},
968 Journal = {The Journal of Physical Chemistry B},
969 Number = {39},
970 Pages = {12585-12588},
971 Title = {Effect of Ice Growth Rate on the Measured Workman - Reynolds Freezing Potential between Ice and Dilute NaCl Solutions},
972 Url = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
973 Volume = {114},
974 Year = {2010},
975 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp105001c},
976 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp105001c}}
977
978 @article{Karim88,
979 Author = {Omar A. Karim and A. D. J. Haymet},
980 Date-Added = {2013-09-09 22:12:57 +0000},
981 Date-Modified = {2013-09-09 22:13:11 +0000},
982 Doi = {10.1063/1.455363},
983 Journal = {The Journal of Chemical Physics},
984 Keywords = {ICE; WATER; INTERFACE STRUCTURE; MOLECULAR DYNAMICS CALCULATIONS; CORRELATION FUNCTIONS},
985 Number = {11},
986 Pages = {6889-6896},
987 Publisher = {AIP},
988 Title = {The ice/water interface: A molecular dynamics simulation study},
989 Url = {http://link.aip.org/link/?JCP/89/6889/1},
990 Volume = {89},
991 Year = {1988},
992 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/89/6889/1},
993 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455363}}
994
995 @article{Hayward01,
996 Author = {Jennifer A. Hayward and A. D. J. Haymet},
997 Date-Added = {2013-09-09 22:11:25 +0000},
998 Date-Modified = {2013-09-09 22:11:33 +0000},
999 Doi = {10.1063/1.1333680},
1000 Journal = {The Journal of Chemical Physics},
1001 Keywords = {ice; water; molecular dynamics method; interface phenomena; density; diffusion},
1002 Number = {8},
1003 Pages = {3713-3726},
1004 Publisher = {AIP},
1005 Title = {The ice/water interface: Molecular dynamics simulations of the basal, prism, {202-bar 1}, and {21-bar 1-bar 0} interfaces of ice Ih},
1006 Url = {http://link.aip.org/link/?JCP/114/3713/1},
1007 Volume = {114},
1008 Year = {2001},
1009 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/3713/1},
1010 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1333680}}
1011
1012 @article{Karim90,
1013 Author = {Omar A. Karim and Paul A. Kay and A. D. J. Haymet},
1014 Date-Added = {2013-09-09 22:10:33 +0000},
1015 Date-Modified = {2013-09-09 22:10:40 +0000},
1016 Doi = {10.1063/1.457730},
1017 Journal = {The Journal of Chemical Physics},
1018 Keywords = {ICE; WATER; INTERFACES; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS CALCULATIONS; INTERFACE STRUCTURE; SURFACE PROPERTIES; MOLECULAR ORIENTATION; DIFFUSION; DENSITY},
1019 Number = {7},
1020 Pages = {4634-4635},
1021 Publisher = {AIP},
1022 Title = {The ice/water interface: A molecular dynamics simulation using the simple point charge model},
1023 Url = {http://link.aip.org/link/?JCP/92/4634/1},
1024 Volume = {92},
1025 Year = {1990},
1026 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/92/4634/1},
1027 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.457730}}
1028
1029 @article{Hirsch04,
1030 Author = {Hirsch, Tomas K. and Ojam{\"a}e, Lars},
1031 Date-Added = {2013-09-09 18:46:26 +0000},
1032 Date-Modified = {2013-09-09 18:47:19 +0000},
1033 Doi = {10.1021/jp048434u},
1034 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048434u},
1035 Journal = {The Journal of Physical Chemistry B},
1036 Number = {40},
1037 Pages = {15856-15864},
1038 Title = {Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies},
1039 Url = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
1040 Volume = {108},
1041 Year = {2004},
1042 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048434u},
1043 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048434u}}
1044
1045 @article{Laage11,
1046 Author = {Laage, Damien and Stirnemann, Guillaume and Sterpone, Fabio and Rey, Rossend and Hynes, James T.},
1047 Date-Added = {2013-09-09 18:43:55 +0000},
1048 Date-Modified = {2013-09-09 18:44:03 +0000},
1049 Doi = {10.1146/annurev.physchem.012809.103503},
1050 Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.012809.103503},
1051 Journal = {Annual Review of Physical Chemistry},
1052 Note = {PMID: 21219140},
1053 Number = {1},
1054 Pages = {395-416},
1055 Title = {Reorientation and Allied Dynamics in Water and Aqueous Solutions},
1056 Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
1057 Volume = {62},
1058 Year = {2011},
1059 Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.012809.103503},
1060 Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.012809.103503}}
1061
1062 @article{PhysRevLett.70.2726,
1063 Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
1064 Date-Added = {2013-09-09 17:57:57 +0000},
1065 Date-Modified = {2013-09-09 17:57:57 +0000},
1066 Doi = {10.1103/PhysRevLett.70.2726},
1067 Issue = {18},
1068 Journal = {Phys. Rev. Lett.},
1069 Month = {May},
1070 Pages = {2726--2729},
1071 Publisher = {American Physical Society},
1072 Title = {Hydrodynamic boundary conditions and correlation functions of confined fluids},
1073 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
1074 Volume = {70},
1075 Year = {1993},
1076 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.70.2726},
1077 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.70.2726}}
1078
1079 @article{PhysRevE.49.3079,
1080 Author = {Bocquet, Lyd\'eric and Barrat, Jean-Louis},
1081 Date-Added = {2013-09-09 17:57:29 +0000},
1082 Date-Modified = {2013-09-09 17:57:29 +0000},
1083 Doi = {10.1103/PhysRevE.49.3079},
1084 Issue = {4},
1085 Journal = {Phys. Rev. E},
1086 Month = {Apr},
1087 Pages = {3079--3092},
1088 Publisher = {American Physical Society},
1089 Title = {Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids},
1090 Url = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
1091 Volume = {49},
1092 Year = {1994},
1093 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.49.3079},
1094 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevE.49.3079}}
1095
1096 @article{Mundy1997305,
1097 Author = {Christopher J. Mundy and Sundaram Balasubramanian and Michael L. Klein},
1098 Date-Added = {2013-09-09 17:02:36 +0000},
1099 Date-Modified = {2013-09-09 18:38:42 +0000},
1100 Doi = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4},
1101 Issn = {0378-4371},
1102 Journal = {Physica A: Statistical Mechanics and its Applications},
1103 Number = {1--2},
1104 Pages = {305 - 314},
1105 Title = {Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics},
1106 Url = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
1107 Volume = {240},
1108 Year = {1997},
1109 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0378437197001544},
1110 Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0378-4371(97)00154-4}}
1111
1112 @article{Bresme08,
1113 Author = {Bresme, Fernando and Lervik, Anders and Bedeaux, Dick and Kjelstrup, Signe},
1114 Date-Added = {2013-09-09 13:16:41 +0000},
1115 Date-Modified = {2013-09-09 13:16:47 +0000},
1116 Doi = {10.1103/PhysRevLett.101.020602},
1117 Issue = {2},
1118 Journal = {Phys. Rev. Lett.},
1119 Month = {Jul},
1120 Numpages = {4},
1121 Pages = {020602},
1122 Publisher = {American Physical Society},
1123 Title = {Water Polarization under Thermal Gradients},
1124 Url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
1125 Volume = {101},
1126 Year = {2008},
1127 Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.101.020602},
1128 Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.101.020602}}
1129
1130 @article{Nada03,
1131 Author = {Hiroki Nada and Jan P. J. M. van der Eerden},
1132 Date-Added = {2013-09-09 13:15:08 +0000},
1133 Date-Modified = {2013-09-09 13:15:17 +0000},
1134 Doi = {10.1063/1.1562610},
1135 Journal = {The Journal of Chemical Physics},
1136 Keywords = {potential energy functions; ice; water; melting point; Monte Carlo methods; thermodynamic properties; liquid structure},
1137 Number = {16},
1138 Pages = {7401-7413},
1139 Publisher = {AIP},
1140 Title = {An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H[sub 2]O},
1141 Url = {http://link.aip.org/link/?JCP/118/7401/1},
1142 Volume = {118},
1143 Year = {2003},
1144 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/118/7401/1},
1145 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1562610}}
1146
1147 @article{Wierzbicki07,
1148 Author = {Wierzbicki, Andrzej and Dalal, Pranav and Cheatham, Thomas E. and Knickelbein, Jared E. and Haymet, A. D. J. and Madura, Jeffry D.},
1149 Date = {2007/09/01},
1150 Date-Added = {2013-09-09 13:13:07 +0000},
1151 Date-Modified = {2013-09-09 13:13:15 +0000},
1152 Id = {S0006-3495(07)71405-4 DOI - 10.1529/biophysj.107.105189},
1153 Isbn = {0006-3495},
1154 Journal = {Biophysical journal},
1155 Journal1 = {Biophysical journal},
1156 Journal2 = {Biophys J},
1157 Month = {09},
1158 Number = {5},
1159 Pages = {1442--1451},
1160 Publisher = {Cell Press},
1161 Title = {Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins},
1162 Ty = {ABST},
1163 Url = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054},
1164 Volume = {93},
1165 Year = {2007},
1166 Bdsk-Url-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0006349507714054}}
1167
1168 @article{OOPSE,
1169 Author = {Meineke, Matthew A. and Vardeman, Charles F. and Lin, Teng and Fennell, Christopher J. and Gezelter, J. Daniel},
1170 Date-Added = {2013-09-03 20:42:45 +0000},
1171 Date-Modified = {2013-09-03 20:42:45 +0000},
1172 Doi = {10.1002/jcc.20161},
1173 Issn = {1096-987X},
1174 Journal = {Journal of Computational Chemistry},
1175 Keywords = {OOPSE, molecular dynamics},
1176 Number = {3},
1177 Pages = {252--271},
1178 Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
1179 Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics},
1180 Url = {http://dx.doi.org/10.1002/jcc.20161},
1181 Volume = {26},
1182 Year = {2005},
1183 Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20161}}
1184
1185 @misc{openmd,
1186 Author = {J. Daniel Gezelter and Joseph Michalka and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
1187 Date-Added = {2013-09-03 20:42:37 +0000},
1188 Date-Modified = {2013-09-03 20:42:37 +0000},
1189 Howpublished = {Available at {\tt http://openmd.org}},
1190 Title = {{OpenMD, an Open Source Engine for Molecular Dynamics}}}
1191
1192 @article{Buch:2008fk,
1193 Abstract = {The physics of the ice crystal surface and its interaction with adsorbates are not only of fundamental interest but also of considerable importance to terrestrial and planetary chemistry. Yet the atomic-level structure of even the pristine ice surface at low temperature is still far from well understood. This computational study focuses on the pattern of dangling H and dangling O (lone pairs) atoms at the basal ice surface. Dangling atoms serve as binding sites for adsorbates capable of hydrogen- and electrostatic bonding. Extension of the well known orientational disorder (``proton disorder'') of bulk crystal ice to the surface would naturally suggest a disordered dangling atom pattern; however, extensive computer simulations employing two different empirical potentials indicate significant free energy preference for a striped phase with alternating rows of dangling H and dangling O atoms, as suggested long ago by Fletcher [Fletcher NH (1992) Philos Mag 66:109--115]. The presence of striped phase domains within the basal surface is consistent with the hitherto unexplained minor fractional peaks in the helium diffraction pattern observed 10 years ago. Compared with the disordered model, the striped model yields improved agreement between computations and experimental ppp-polarized sum frequency generation spectra.},
1194 Author = {Buch, V. and Groenzin, H. and Li, I. and Shultz, M. J. and Tosatti, E.},
1195 Date-Added = {2013-09-03 20:15:03 +0000},
1196 Date-Modified = {2013-09-03 20:15:11 +0000},
1197 Doi = {10.1073/pnas.0710129105},
1198 Eprint = {http://www.pnas.org/content/105/16/5969.full.pdf+html},
1199 Journal = {Proceedings of the National Academy of Sciences},
1200 Number = {16},
1201 Pages = {5969-5974},
1202 Title = {Proton order in the ice crystal surface},
1203 Url = {http://www.pnas.org/content/105/16/5969.abstract},
1204 Volume = {105},
1205 Year = {2008},
1206 Bdsk-Url-1 = {http://www.pnas.org/content/105/16/5969.abstract},
1207 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.0710129105}}
1208
1209 @article{Wilson08,
1210 Author = {Wilson, P. W. and Haymet, A. D. J.},
1211 Date-Added = {2013-09-03 20:09:39 +0000},
1212 Date-Modified = {2013-09-09 22:14:12 +0000},
1213 Doi = {10.1021/jp804047x},
1214 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp804047x},
1215 Journal = {The Journal of Physical Chemistry B},
1216 Note = {PMID: 18720967},
1217 Number = {37},
1218 Pages = {11750-11755},
1219 Title = {Workman - Reynolds Freezing Potential Measurements between Ice and Dilute Salt Solutions for Single Ice Crystal Faces},
1220 Url = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
1221 Volume = {112},
1222 Year = {2008},
1223 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp804047x},
1224 Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp804047x}}
1225
1226 @article{Smith05,
1227 Author = {E. J. Smith and T. Bryk and A. D. J. Haymet},
1228 Date-Added = {2013-09-03 20:03:24 +0000},
1229 Date-Modified = {2013-09-03 20:03:30 +0000},
1230 Doi = {10.1063/1.1953578},
1231 Eid = {034706},
1232 Journal = {The Journal of Chemical Physics},
1233 Keywords = {chlorine; sodium; ice; water; positive ions; negative ions; free energy; solvation; molecular dynamics method; interface phenomena; melting point},
1234 Number = {3},
1235 Numpages = {16},
1236 Pages = {034706},
1237 Publisher = {AIP},
1238 Title = {Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl[sup -] and Na[sup +] in the ice/water interface},
1239 Url = {http://link.aip.org/link/?JCP/123/034706/1},
1240 Volume = {123},
1241 Year = {2005},
1242 Bdsk-Url-1 = {http://link.aip.org/link/?JCP/123/034706/1},
1243 Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1953578}}
1244
1245 @article{Sakai96,
1246 Author = {Hideki Sakai},
1247 Date-Added = {2013-09-03 20:01:26 +0000},
1248 Date-Modified = {2013-09-03 20:01:36 +0000},
1249 Doi = {http://dx.doi.org/10.1016/0039-6028(96)01033-3},
1250 Issn = {0039-6028},
1251 Journal = {Surface Science},
1252 Keywords = {Surface melting},
1253 Number = {3},
1254 Pages = {387 - 392},
1255 Title = {How does a slab-shaped solid melt?},
1256 Url = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
1257 Volume = {348},
1258 Year = {1996},
1259 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602896010333},
1260 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(96)01033-3}}
1261
1262 @article{Sakai96B,
1263 Author = {Hideki Sakai},
1264 Date-Added = {2013-09-03 20:00:35 +0000},
1265 Date-Modified = {2013-09-03 20:01:43 +0000},
1266 Doi = {http://dx.doi.org/10.1016/0039-6028(95)01263-X},
1267 Issn = {0039-6028},
1268 Journal = {Surface Science},
1269 Keywords = {Surface melting},
1270 Number = {1--3},
1271 Pages = {285 - 291},
1272 Title = {Surface-induced melting of small particles},
1273 Url = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
1274 Volume = {351},
1275 Year = {1996},
1276 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/003960289501263X},
1277 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)01263-X}}
1278
1279 @article{Vanfleet95,
1280 Author = {Richard R. Vanfleet and J.M. Mochel},
1281 Date-Added = {2013-09-03 19:59:42 +0000},
1282 Date-Modified = {2013-09-03 19:59:51 +0000},
1283 Doi = {http://dx.doi.org/10.1016/0039-6028(95)00728-8},
1284 Issn = {0039-6028},
1285 Journal = {Surface Science},
1286 Keywords = {Wetting},
1287 Number = {1--2},
1288 Pages = {40 - 50},
1289 Title = {Thermodynamics of melting and freezing in small particles},
1290 Url = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
1291 Volume = {341},
1292 Year = {1995},
1293 Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602895007288},
1294 Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(95)00728-8}}
1295
1296 @article{Granasy95,
1297 Author = {Granasy, Laszlo},
1298 Date-Added = {2013-09-03 19:58:11 +0000},
1299 Date-Modified = {2013-09-03 19:58:23 +0000},
1300 Doi = {10.1021/j100038a061},
1301 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100038a061},
1302 Journal = {The Journal of Physical Chemistry},
1303 Number = {38},
1304 Pages = {14182-14187},
1305 Title = {Diffuse Interface Analysis of Ice Nucleation in Undercooled Water},
1306 Url = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
1307 Volume = {99},
1308 Year = {1995},
1309 Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100038a061},
1310 Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100038a061}}
1311
1312 @article{Meister29012013,
1313 Abstract = {Antifreeze proteins (AFPs) are specific proteins that are able to lower the freezing point of aqueous solutions relative to the melting point. Hyperactive AFPs, identified in insects, have an especially high ability to depress the freezing point by far exceeding the abilities of other AFPs. In previous studies, we postulated that the activity of AFPs can be attributed to two distinct molecular mechanisms: (i) short-range direct interaction of the protein surface with the growing ice face and (ii) long-range interaction by protein-induced water dynamics extending up to 20 {\AA} from the protein surface. In the present paper, we combine terahertz spectroscopy and molecular simulations to prove that long-range protein--water interactions make essential contributions to the high antifreeze activity of insect AFPs from the beetle Dendroides canadensis. We also support our hypothesis by studying the effect of the addition of the osmolyte sodium citrate.},
1314 Author = {Meister, Konrad and Ebbinghaus, Simon and Xu, Yao and Duman, John G. and DeVries, Arthur and Gruebele, Martin and Leitner, David M. and Havenith, Martina},
1315 Date-Added = {2013-09-03 19:22:18 +0000},
1316 Date-Modified = {2013-09-03 19:22:18 +0000},
1317 Doi = {10.1073/pnas.1214911110},
1318 Eprint = {http://www.pnas.org/content/110/5/1617.full.pdf+html},
1319 Journal = {Proceedings of the National Academy of Sciences},
1320 Number = {5},
1321 Pages = {1617-1622},
1322 Title = {Long-range protein--water dynamics in hyperactive insect antifreeze proteins},
1323 Url = {http://www.pnas.org/content/110/5/1617.abstract},
1324 Volume = {110},
1325 Year = {2013},
1326 Bdsk-Url-1 = {http://www.pnas.org/content/110/5/1617.abstract},
1327 Bdsk-Url-2 = {http://dx.doi.org/10.1073/pnas.1214911110}}
1328
1329 @article{Nada05,
1330 Author = {H. Nada and Y. Furukawa},
1331 Date-Added = {2013-08-30 00:03:37 +0000},
1332 Date-Modified = {2013-09-03 19:53:16 +0000},
1333 Journal = {Journal of Crystal Growth},
1334 Pages = {242-256},
1335 Title = {Anisotropy in growth kinetics at interfaces between proton-disordered hexagonal ice and water: A molecular dynamics study using the six-site model of \ce{H2O}},
1336 Volume = {283},
1337 Year = {2005}}
1338
1339 @article{Bryk04,
1340 Author = {T. Bryk and A. D. J. Haymet},
1341 Date-Added = {2013-07-15 18:33:15 +0000},
1342 Date-Modified = {2013-07-15 18:34:17 +0000},
1343 Journal = {Journal of Molecular Liquids},
1344 Pages = {47-50},
1345 Title = {Charge separation at the ice/water interface: a molecular dynamics simulation study of solute ions at the ice basal plane},
1346 Volume = {112},
1347 Year = {2004}}
1348
1349 @article{Rick03,
1350 Author = {S. W. Rick and A. D. J. Haymet},
1351 Date-Added = {2013-07-15 16:05:32 +0000},
1352 Date-Modified = {2013-07-15 16:06:41 +0000},
1353 Journal = {J. Chem. Phys.},
1354 Number = {20},
1355 Pages = {9291-9296},
1356 Title = {Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations},
1357 Volume = {118},
1358 Year = {2003}}
1359
1360 @article{Davidchack12,
1361 Author = {Davidchack, Ruslan L. and Handel, Richard and Anwar, Jamshed and Brukhno, Andrey V.},
1362 Date-Added = {2013-07-11 21:25:47 +0000},
1363 Date-Modified = {2013-07-11 21:34:56 +0000},
1364 Doi = {10.1021/ct300193e},
1365 Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300193e},
1366 Journal = {Journal of Chemical Theory and Computation},
1367 Number = {7},
1368 Pages = {2383-2390},
1369 Title = {Ice Ih--Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions},
1370 Url = {http://pubs.acs.org/doi/abs/10.1021/ct300193e},
1371 Volume = {8},
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1669 @article{Bryk04b,
1670 Abstract = {The density-temperature diagram for SPC/E water at one bar pressure is studied with correct treatment of long-range potentials. The density maximum was obtained at temperature 240 K. The melting temperature for ice Ih is estimated to be 225$\pm$5 K from the simulations of ice/water coexistence. A local order parameter for ice/water interface is discussed.},
1671 Author = {Bryk, Taras and Haymet, A.D.J.},
1672 Date-Modified = {2014-12-04 18:01:49 +0000},
1673 Doi = {doi:10.1080/0892702031000152172},
1674 Journal = {Molecular Simulation},
1675 Keyword = {Ice, Melting temperature, Phase diagram, Water},
1676 Number = {2-1},
1677 Pages = {131-135},
1678 Title = {The Ice/Water Interface: Density-Temperature Phase Diagram for the SPC/E Model of Liquid Water},
1679 Url = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1680 Volume = {30},
1681 Year = {2004},
1682 Bdsk-Url-1 = {http://www.ingentaconnect.com/content/tandf/gmos/2004/00000030/F0020002/art00009},
1683 Bdsk-Url-2 = {http://dx.doi.org/10.1080/0892702031000152172}}