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@article{ISI:000207079300006, |
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gezelter |
3583 |
Abstract = {Non-equilibrium Molecular Dynamics Simulation |
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methods have been used to study the ability of |
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Embedded Atom Method models of the metals copper and |
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gold to reproduce the equilibrium and |
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non-equilibrium behavior of metals at a stationary |
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and at a moving solid/liquid interface. The |
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equilibrium solid/vapor interface was shown to |
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display a simple termination of the bulk until the |
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temperature of the solid reaches approximate to 90\% |
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of the bulk melting point. At and above such |
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temperatures the systems exhibit a surface |
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disodering known as surface melting. Non-equilibrium |
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simulations emulating the action of a picosecond |
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laser on the metal were performed to determine the |
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regrowth velocity. For copper, the action of a 20 ps |
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laser with an absorbed energy of 2-5 mJ/cm(2) |
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produced a regrowth velocity of 83-100 m/s, in |
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reasonable agreement with the value obtained by |
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experiment (>60 m/s). For gold, similar conditions |
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produced a slower regrowth velocity of 63 m/s at an |
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absorbed energy of 5 mJ/cm(2). This is almost a |
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factor of two too low in comparison to experiment |
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(>100 m/s). The regrowth velocities of the metals |
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seems unexpectedly close to experiment considering |
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that the free-electron contribution is ignored in |
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the Embeeded Atom Method models used.}, |
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Address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, |
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OXON, ENGLAND}, |
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Affiliation = {Clancy, P (Reprint Author), Cornell Univ, Sch Chem |
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Engn, Ithaca, NY 14853 USA. {[}Richardson, Clifton |
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F.; Clancy, Paulette] Cornell Univ, Sch Chem Engn, |
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Ithaca, NY 14853 USA.}, |
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Author = {Richardson, Clifton F. and Clancy, Paulette}, |
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Date-Added = {2010-04-07 11:24:36 -0400}, |
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Date-Modified ={2010-04-07 11:24:36 -0400}, |
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Doc-Delivery-Number ={V04SY}, |
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Issn = {0892-7022}, |
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Journal = {MOLECULAR SIMULATION}, |
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Journal-Iso = {Mol. Simul.}, |
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Keywords = {Non-equilibrium computer simulation; molecular |
53 |
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dynamics; crystal growth; Embedded Atom Method |
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models of metals}, |
55 |
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Language = {English}, |
56 |
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Number = {5-6}, |
57 |
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Number-Of-Cited-References ={36}, |
58 |
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Pages = {335-355}, |
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Publisher = {TAYLOR \& FRANCIS LTD}, |
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Subject-Category ={Chemistry, Physical; Physics, Atomic, Molecular |
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\& Chemical}, |
62 |
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Times-Cited = {7}, |
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Title = {PICOSECOND LASER PROCESSING OF COPPER AND GOLD: A |
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COMPUTER SIMULATION STUDY}, |
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Type = {Article}, |
66 |
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Unique-Id = {ISI:000207079300006}, |
67 |
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Volume = {7}, |
68 |
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Year = {1991} |
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} |
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skuang |
3580 |
|
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skuang |
3573 |
@article{ISI:000167766600035, |
72 |
gezelter |
3583 |
Abstract = {Molecular dynamics simulations are used to |
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investigate the separation of water films adjacent |
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to a hot metal surface. The simulations clearly show |
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that the water layers nearest the surface overheat |
76 |
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and undergo explosive boiling. For thick films, the |
77 |
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expansion of the vaporized molecules near the |
78 |
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surface forces the outer water layers to move away |
79 |
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from the surface. These results are of interest for |
80 |
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mass spectrometry of biological molecules, steam |
81 |
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cleaning of surfaces, and medical procedures.}, |
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|
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
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Affiliation = {Garrison, BJ (Reprint Author), Penn State Univ, |
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Dept Chem, University Pk, PA 16802 USA. Penn State |
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Univ, Dept Chem, University Pk, PA 16802 USA. Penn |
86 |
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State Univ, Inst Mat Res, University Pk, PA 16802 |
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USA. Univ Virginia, Dept Mat Sci \& Engn, |
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Charlottesville, VA 22903 USA.}, |
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Author = {Dou, YS and Zhigilei, LV and Winograd, N and |
90 |
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|
Garrison, BJ}, |
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Date-Added = {2010-03-11 15:32:14 -0500}, |
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Date-Modified ={2010-03-11 15:32:14 -0500}, |
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Doc-Delivery-Number ={416ED}, |
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Issn = {1089-5639}, |
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Journal = {J. Phys. Chem. A}, |
96 |
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Journal-Iso = {J. Phys. Chem. A}, |
97 |
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Keywords-Plus ={MOLECULAR-DYNAMICS SIMULATIONS; ASSISTED |
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|
LASER-DESORPTION; FROZEN AQUEOUS-SOLUTIONS; |
99 |
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|
COMPUTER-SIMULATION; ORGANIC-SOLIDS; VELOCITY |
100 |
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|
DISTRIBUTIONS; PARTICLE BOMBARDMENT; |
101 |
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|
MASS-SPECTROMETRY; PHASE EXPLOSION; LIQUID WATER}, |
102 |
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Language = {English}, |
103 |
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Month = {MAR 29}, |
104 |
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Number = {12}, |
105 |
|
|
Number-Of-Cited-References ={65}, |
106 |
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Pages = {2748-2755}, |
107 |
|
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Publisher = {AMER CHEMICAL SOC}, |
108 |
|
|
Subject-Category ={Chemistry, Physical; Physics, Atomic, Molecular |
109 |
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|
\& Chemical}, |
110 |
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Times-Cited = {66}, |
111 |
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Title = {Explosive boiling of water films adjacent to heated |
112 |
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|
surfaces: A microscopic description}, |
113 |
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Type = {Article}, |
114 |
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Unique-Id = {ISI:000167766600035}, |
115 |
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Volume = {105}, |
116 |
|
|
Year = {2001} |
117 |
|
|
} |
118 |
skuang |
3573 |
|
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skuang |
3565 |
@article{ISI:000273472300004, |
120 |
gezelter |
3583 |
Abstract = {The reverse nonequilibrium molecular dynamics |
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(RNEMD) method calculates the shear viscosity of a |
122 |
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fluid by imposing a nonphysical exchange of momentum |
123 |
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|
and measuring the resulting shear velocity |
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gradient. In this study we investigate the range of |
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momentum flux values over which RNEMD yields usable |
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(linear) velocity gradients. We find that nonlinear |
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velocity profiles result primarily from gradients in |
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fluid temperature and density. The temperature |
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gradient results from conversion of heat into bulk |
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kinetic energy, which is transformed back into heat |
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elsewhere via viscous heating. An expression is |
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derived to predict the temperature profile resulting |
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from a specified momentum flux for a given fluid and |
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simulation cell. Although primarily bounded above, |
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we also describe milder low-flux limitations. RNEMD |
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results for a Lennard-Jones fluid agree with |
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equilibrium molecular dynamics and conventional |
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nonequilibrium molecular dynamics calculations at |
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low shear, but RNEMD underpredicts viscosity |
140 |
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relative to conventional NEMD at high shear.}, |
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Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON |
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QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 |
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USA}, |
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Affiliation = {Tenney, CM (Reprint Author), Univ Notre Dame, Dept |
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Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre |
146 |
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Dame, IN 46556 USA. {[}Tenney, Craig M.; Maginn, |
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|
Edward J.] Univ Notre Dame, Dept Chem \& Biomol |
148 |
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Engn, Notre Dame, IN 46556 USA.}, |
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Article-Number ={014103}, |
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Author = {Tenney, Craig M. and Maginn, Edward J.}, |
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Author-Email = {ed@nd.edu}, |
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|
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Date-Added = {2010-03-09 13:08:41 -0500}, |
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Date-Modified ={2010-03-09 13:08:41 -0500}, |
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Doc-Delivery-Number ={542DQ}, |
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|
Doi = {10.1063/1.3276454}, |
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Funding-Acknowledgement ={U.S. Department of Energy |
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{[}DE-FG36-08G088020]}, |
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Funding-Text = {Support for this work was provided by the |
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U.S. Department of Energy (Grant |
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No. DE-FG36-08G088020)}, |
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Issn = {0021-9606}, |
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|
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Journal = {J. Chem. Phys.}, |
163 |
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Journal-Iso = {J. Chem. Phys.}, |
164 |
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|
Keywords = {Lennard-Jones potential; molecular dynamics method; |
165 |
|
|
Navier-Stokes equations; viscosity}, |
166 |
|
|
Keywords-Plus ={CURRENT AUTOCORRELATION-FUNCTION; IONIC LIQUID; |
167 |
|
|
SIMULATIONS; TEMPERATURE}, |
168 |
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|
Language = {English}, |
169 |
|
|
Month = {JAN 7}, |
170 |
|
|
Number = {1}, |
171 |
|
|
Number-Of-Cited-References ={20}, |
172 |
|
|
Publisher = {AMER INST PHYSICS}, |
173 |
|
|
Subject-Category ={Physics, Atomic, Molecular \& Chemical}, |
174 |
|
|
Times-Cited = {0}, |
175 |
|
|
Title = {Limitations and recommendations for the calculation |
176 |
|
|
of shear viscosity using reverse nonequilibrium |
177 |
|
|
molecular dynamics}, |
178 |
|
|
Type = {Article}, |
179 |
|
|
Unique-Id = {ISI:000273472300004}, |
180 |
|
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Volume = {132}, |
181 |
|
|
Year = {2010}, |
182 |
|
|
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3276454} |
183 |
|
|
} |
184 |
skuang |
3565 |
|
185 |
skuang |
3582 |
@article{Clancy:1992, |
186 |
gezelter |
3583 |
Abstract = {The regrowth velocity of a crystal from a melt |
187 |
|
|
depends on contributions from the thermal |
188 |
|
|
conductivity, heat gradient, and latent heat. The |
189 |
|
|
relative contributions of these terms to the |
190 |
|
|
regrowth velocity of the pure metals copper and gold |
191 |
|
|
during liquid-phase epitaxy are evaluated. These |
192 |
|
|
results are used to explain how results from |
193 |
|
|
previous nonequilibrium molecular-dynamics |
194 |
|
|
simulations using classical potentials are able to |
195 |
|
|
predict regrowth velocities that are close to the |
196 |
|
|
experimental values. Results from equilibrium |
197 |
|
|
molecular dynamics showing the nature of the |
198 |
|
|
solid-vapor interface of an |
199 |
|
|
embedded-atom-method-modeled Cu57Ni43 alloy at a |
200 |
|
|
temperature corresponding to 62\% of the melting |
201 |
|
|
point are presented. The regrowth of this alloy |
202 |
|
|
following a simulation of a laser-processing |
203 |
|
|
experiment is also given, with use of nonequilibrium |
204 |
|
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molecular-dynamics techniques. The thermal |
205 |
|
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conductivity and temperature gradient in the |
206 |
|
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simulation of the alloy are compared to those for |
207 |
|
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the pure metals.}, |
208 |
|
|
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 |
209 |
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USA}, |
210 |
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|
Affiliation = {CORNELL UNIV,SCH CHEM ENGN,ITHACA,NY 14853.}, |
211 |
|
|
Author = {Richardson, C.~F. and Clancy, P}, |
212 |
|
|
Date-Added = {2010-01-12 16:17:33 -0500}, |
213 |
|
|
Date-Modified ={2010-04-08 17:18:25 -0400}, |
214 |
|
|
Doc-Delivery-Number ={HX378}, |
215 |
|
|
Issn = {0163-1829}, |
216 |
|
|
Journal = {Phys. Rev. B}, |
217 |
|
|
Journal-Iso = {Phys. Rev. B}, |
218 |
|
|
Keywords-Plus ={SURFACE SEGREGATION; MOLECULAR-DYNAMICS; |
219 |
|
|
TRANSITION-METALS; SOLIDIFICATION; GROWTH; CU; NI}, |
220 |
|
|
Language = {English}, |
221 |
|
|
Month = {JUN 1}, |
222 |
|
|
Number = {21}, |
223 |
|
|
Number-Of-Cited-References ={24}, |
224 |
|
|
Pages = {12260-12268}, |
225 |
|
|
Publisher = {AMERICAN PHYSICAL SOC}, |
226 |
|
|
Subject-Category ={Physics, Condensed Matter}, |
227 |
|
|
Times-Cited = {11}, |
228 |
|
|
Title = {CONTRIBUTION OF THERMAL-CONDUCTIVITY TO THE |
229 |
|
|
CRYSTAL-REGROWTH VELOCITY OF |
230 |
|
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EMBEDDED-ATOM-METHOD-MODELED METALS AND |
231 |
|
|
METAL-ALLOYS}, |
232 |
|
|
Type = {Article}, |
233 |
|
|
Unique-Id = {ISI:A1992HX37800010}, |
234 |
|
|
Volume = {45}, |
235 |
|
|
Year = {1992} |
236 |
|
|
} |
237 |
skuang |
3563 |
|
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|
|
@article{ISI:000090151400044, |
239 |
gezelter |
3583 |
Abstract = {We have applied a new nonequilibrium molecular |
240 |
|
|
dynamics (NEMD) method {[}F. Muller-Plathe, |
241 |
|
|
J. Chem. Phys. 106, 6082 (1997)] previously applied |
242 |
|
|
to monatomic Lennard-Jones fluids in the |
243 |
|
|
determination of the thermal conductivity of |
244 |
|
|
molecular fluids. The method was modified in order |
245 |
|
|
to be applicable to systems with holonomic |
246 |
|
|
constraints. Because the method involves imposing a |
247 |
|
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known heat flux it is particularly attractive for |
248 |
|
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systems involving long-range and many-body |
249 |
|
|
interactions where calculation of the microscopic |
250 |
|
|
heat flux is difficult. The predicted thermal |
251 |
|
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conductivities of liquid n-butane and water using |
252 |
|
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the imposed-flux NEMD method were found to be in a |
253 |
|
|
good agreement with previous simulations and |
254 |
|
|
experiment. (C) 2000 American Institute of |
255 |
|
|
Physics. {[}S0021-9606(00)50841-1].}, |
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|
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Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY |
257 |
|
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11747-4501 USA}, |
258 |
|
|
Affiliation = {Bedrov, D (Reprint Author), Univ Utah, Dept Chem \& |
259 |
|
|
Fuels Engn, 122 S Cent Campus Dr,Rm 304, Salt Lake |
260 |
|
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City, UT 84112 USA. Univ Utah, Dept Chem \& Fuels |
261 |
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Engn, Salt Lake City, UT 84112 USA. Univ Utah, Dept |
262 |
|
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Mat Sci \& Engn, Salt Lake City, UT 84112 USA.}, |
263 |
|
|
Author = {Bedrov, D and Smith, GD}, |
264 |
|
|
Date-Added = {2009-11-05 18:21:18 -0500}, |
265 |
|
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Date-Modified ={2009-11-05 18:21:18 -0500}, |
266 |
|
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Doc-Delivery-Number ={369BF}, |
267 |
|
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Issn = {0021-9606}, |
268 |
|
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Journal = {J. Chem. Phys.}, |
269 |
|
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Journal-Iso = {J. Chem. Phys.}, |
270 |
|
|
Keywords-Plus ={EFFECTIVE PAIR POTENTIALS; TRANSPORT-PROPERTIES; |
271 |
|
|
CANONICAL ENSEMBLE; NORMAL-BUTANE; ALGORITHMS; |
272 |
|
|
SHAKE; WATER}, |
273 |
|
|
Language = {English}, |
274 |
|
|
Month = {NOV 8}, |
275 |
|
|
Number = {18}, |
276 |
|
|
Number-Of-Cited-References ={26}, |
277 |
|
|
Pages = {8080-8084}, |
278 |
|
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Publisher = {AMER INST PHYSICS}, |
279 |
|
|
Subject-Category ={Physics, Atomic, Molecular \& Chemical}, |
280 |
|
|
Times-Cited = {23}, |
281 |
|
|
Title = {Thermal conductivity of molecular fluids from |
282 |
|
|
molecular dynamics simulations: Application of a new |
283 |
|
|
imposed-flux method}, |
284 |
|
|
Type = {Article}, |
285 |
|
|
Unique-Id = {ISI:000090151400044}, |
286 |
|
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Volume = {113}, |
287 |
|
|
Year = {2000} |
288 |
|
|
} |
289 |
skuang |
3563 |
|
290 |
|
|
@article{ISI:000231042800044, |
291 |
gezelter |
3583 |
Abstract = {The reverse nonequilibrium molecular dynamics |
292 |
|
|
method for thermal conductivities is adapted to the |
293 |
|
|
investigation of molecular fluids. The method |
294 |
|
|
generates a heat flux through the system by suitably |
295 |
|
|
exchanging velocities of particles located in |
296 |
|
|
different regions. From the resulting temperature |
297 |
|
|
gradient, the thermal conductivity is then |
298 |
|
|
calculated. Different variants of the algorithm and |
299 |
|
|
their combinations with other system parameters are |
300 |
|
|
tested: exchange of atomic velocities versus |
301 |
|
|
exchange of molecular center-of-mass velocities, |
302 |
|
|
different exchange frequencies, molecular models |
303 |
|
|
with bond constraints versus models with flexible |
304 |
|
|
bonds, united-atom versus all-atom models, and |
305 |
|
|
presence versus absence of a thermostat. To help |
306 |
|
|
establish the range of applicability, the algorithm |
307 |
|
|
is tested on different models of benzene, |
308 |
|
|
cyclohexane, water, and n-hexane. We find that the |
309 |
|
|
algorithm is robust and that the calculated thermal |
310 |
|
|
conductivities are insensitive to variations in its |
311 |
|
|
control parameters. The force field, in contrast, |
312 |
|
|
has a major influence on the value of the thermal |
313 |
|
|
conductivity. While calculated and experimental |
314 |
|
|
thermal conductivities fall into the same order of |
315 |
|
|
magnitude, in most cases the calculated values are |
316 |
|
|
systematically larger. United-atom force fields seem |
317 |
|
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to do better than all-atom force fields, possibly |
318 |
|
|
because they remove high-frequency degrees of |
319 |
|
|
freedom from the simulation, which, in nature, are |
320 |
|
|
quantum-mechanical oscillators in their ground state |
321 |
|
|
and do not contribute to heat conduction.}, |
322 |
|
|
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
323 |
|
|
Affiliation = {Zhang, MM (Reprint Author), Int Univ Bremen, POB |
324 |
|
|
750 561, D-28725 Bremen, Germany. Int Univ Bremen, |
325 |
|
|
D-28725 Bremen, Germany. Banco Cent Brasil, Desup, |
326 |
|
|
Diesp, BR-01310922 Sao Paulo, Brazil.}, |
327 |
|
|
Author = {Zhang, MM and Lussetti, E and de Souza, LES and |
328 |
|
|
M\"{u}ller-Plathe, F}, |
329 |
|
|
Date-Added = {2009-11-05 18:17:33 -0500}, |
330 |
|
|
Date-Modified ={2009-11-05 18:17:33 -0500}, |
331 |
|
|
Doc-Delivery-Number ={952YQ}, |
332 |
|
|
Doi = {10.1021/jp0512255}, |
333 |
|
|
Issn = {1520-6106}, |
334 |
|
|
Journal = {J. Phys. Chem. B}, |
335 |
|
|
Journal-Iso = {J. Phys. Chem. B}, |
336 |
|
|
Keywords-Plus ={LENNARD-JONES LIQUIDS; TRANSPORT-COEFFICIENTS; |
337 |
|
|
SWOLLEN POLYMERS; SHEAR VISCOSITY; MODEL SYSTEMS; |
338 |
|
|
SIMULATION; BENZENE; FLUIDS; POTENTIALS; DIFFUSION}, |
339 |
|
|
Language = {English}, |
340 |
|
|
Month = {AUG 11}, |
341 |
|
|
Number = {31}, |
342 |
|
|
Number-Of-Cited-References ={42}, |
343 |
|
|
Pages = {15060-15067}, |
344 |
|
|
Publisher = {AMER CHEMICAL SOC}, |
345 |
|
|
Subject-Category ={Chemistry, Physical}, |
346 |
|
|
Times-Cited = {17}, |
347 |
|
|
Title = {Thermal conductivities of molecular liquids by |
348 |
|
|
reverse nonequilibrium molecular dynamics}, |
349 |
|
|
Type = {Article}, |
350 |
|
|
Unique-Id = {ISI:000231042800044}, |
351 |
|
|
Volume = {109}, |
352 |
|
|
Year = {2005}, |
353 |
|
|
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0512255%7D} |
354 |
|
|
} |
355 |
skuang |
3563 |
|
356 |
|
|
@article{ISI:A1997YC32200056, |
357 |
gezelter |
3583 |
Abstract = {Equilibrium molecular dynamics simulations have |
358 |
|
|
been carried out in the microcanonical ensemble at |
359 |
|
|
300 and 255 K on the extended simple point charge |
360 |
|
|
(SPC/E) model of water {[}Berendsen et al., |
361 |
|
|
J. Phys. Chem. 91, 6269 (1987)]. In addition to a |
362 |
|
|
number of static and dynamic properties, thermal |
363 |
|
|
conductivity lambda has been calculated via |
364 |
|
|
Green-Kubo integration of the heat current time |
365 |
|
|
correlation functions (CF's) in the atomic and |
366 |
|
|
molecular formalism, at wave number k=0. The |
367 |
|
|
calculated values (0.67 +/- 0.04 W/mK at 300 K and |
368 |
|
|
0.52 +/- 0.03 W/mK at 255 K) are in good agreement |
369 |
|
|
with the experimental data (0.61 W/mK at 300 K and |
370 |
|
|
0.49 W/mK at 255 K). A negative long-time tail of |
371 |
|
|
the heat current CF, more apparent at 255 K, is |
372 |
|
|
responsible for the anomalous decrease of lambda |
373 |
|
|
with temperature. An analysis of the dynamical modes |
374 |
|
|
contributing to lambda has shown that its value is |
375 |
|
|
due to two low-frequency exponential-like modes, a |
376 |
|
|
faster collisional mode, with positive contribution, |
377 |
|
|
and a slower one, which determines the negative |
378 |
|
|
long-time tail. A comparison of the molecular and |
379 |
|
|
atomic spectra of the heat current CF has suggested |
380 |
|
|
that higher-frequency modes should not contribute to |
381 |
|
|
lambda in this temperature range. Generalized |
382 |
|
|
thermal diffusivity D-T(k) decreases as a function |
383 |
|
|
of k, after an initial minor increase at k = |
384 |
|
|
k(min). The k dependence of the generalized |
385 |
|
|
thermodynamic properties has been calculated in the |
386 |
|
|
atomic and molecular formalisms. The observed |
387 |
|
|
differences have been traced back to intramolecular |
388 |
|
|
or intermolecular rotational effects and related to |
389 |
|
|
the partial structure functions. Finally, from the |
390 |
|
|
results we calculated it appears that the SPC/E |
391 |
|
|
model gives results in better agreement with |
392 |
|
|
experimental data than the transferable |
393 |
|
|
intermolecular potential with four points TIP4P |
394 |
|
|
water model {[}Jorgensen et al., J. Chem. Phys. 79, |
395 |
|
|
926 (1983)], with a larger improvement for, e.g., |
396 |
|
|
diffusion, viscosities, and dielectric properties |
397 |
|
|
and a smaller one for thermal conductivity. The |
398 |
|
|
SPC/E model shares, to a smaller extent, the |
399 |
|
|
insufficient slowing down of dynamics at low |
400 |
|
|
temperature already found for the TIP4P water |
401 |
|
|
model.}, |
402 |
|
|
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 |
403 |
|
|
USA}, |
404 |
|
|
Affiliation = {UNIV PISA,DIPARTIMENTO CHIM \& CHIM IND,I-56126 |
405 |
|
|
PISA,ITALY. CNR,IST FIS ATOM \& MOL,I-56127 |
406 |
|
|
PISA,ITALY.}, |
407 |
|
|
Author = {Bertolini, D and Tani, A}, |
408 |
|
|
Date-Added = {2009-10-30 15:41:21 -0400}, |
409 |
|
|
Date-Modified ={2009-10-30 15:41:21 -0400}, |
410 |
|
|
Doc-Delivery-Number ={YC322}, |
411 |
|
|
Issn = {1063-651X}, |
412 |
|
|
Journal = {Phys. Rev. E}, |
413 |
|
|
Journal-Iso = {Phys. Rev. E}, |
414 |
|
|
Keywords-Plus ={TIME-CORRELATION-FUNCTIONS; LENNARD-JONES LIQUID; |
415 |
|
|
TRANSPORT-PROPERTIES; SUPERCOOLED WATER; DENSITY; |
416 |
|
|
SIMULATIONS; RELAXATION; VELOCITY; ELECTRON; |
417 |
|
|
FLUIDS}, |
418 |
|
|
Language = {English}, |
419 |
|
|
Month = {OCT}, |
420 |
|
|
Number = {4}, |
421 |
|
|
Number-Of-Cited-References ={35}, |
422 |
|
|
Pages = {4135-4151}, |
423 |
|
|
Publisher = {AMERICAN PHYSICAL SOC}, |
424 |
|
|
Subject-Category ={Physics, Fluids \& Plasmas; Physics, |
425 |
|
|
Mathematical}, |
426 |
|
|
Times-Cited = {18}, |
427 |
|
|
Title = {Thermal conductivity of water: Molecular dynamics |
428 |
|
|
and generalized hydrodynamics results}, |
429 |
|
|
Type = {Article}, |
430 |
|
|
Unique-Id = {ISI:A1997YC32200056}, |
431 |
|
|
Volume = {56}, |
432 |
|
|
Year = {1997} |
433 |
|
|
} |
434 |
skuang |
3563 |
|
435 |
skuang |
3532 |
@article{Meineke:2005gd, |
436 |
gezelter |
3583 |
Abstract = {OOPSE is a new molecular dynamics simulation program |
437 |
|
|
that is capable of efficiently integrating equations |
438 |
|
|
of motion for atom types with orientational degrees |
439 |
|
|
of freedom (e.g. #sticky# atoms and point |
440 |
|
|
dipoles). Transition metals can also be simulated |
441 |
|
|
using the embedded atom method (EAM) potential |
442 |
|
|
included in the code. Parallel simulations are |
443 |
|
|
carried out using the force-based decomposition |
444 |
|
|
method. Simulations are specified using a very |
445 |
|
|
simple C-based meta-data language. A number of |
446 |
|
|
advanced integrators are included, and the basic |
447 |
|
|
integrator for orientational dynamics provides |
448 |
|
|
substantial improvements over older quaternion-based |
449 |
|
|
schemes.}, |
450 |
|
|
Address = {111 RIVER ST, HOBOKEN, NJ 07030 USA}, |
451 |
|
|
Author = {Meineke, M. A. and Vardeman, C. F. and Lin, T and Fennell, |
452 |
|
|
CJ and Gezelter, J. D.}, |
453 |
|
|
Date-Added = {2009-10-01 18:43:03 -0400}, |
454 |
|
|
Date-Modified ={2010-04-13 09:11:16 -0400}, |
455 |
|
|
Doi = {DOI 10.1002/jcc.20161}, |
456 |
|
|
Isi = {000226558200006}, |
457 |
|
|
Isi-Recid = {142688207}, |
458 |
|
|
Isi-Ref-Recids ={67885400 50663994 64190493 93668415 46699855 |
459 |
|
|
89992422 57614458 49016001 61447131 111114169 |
460 |
|
|
68770425 52728075 102422498 66381878 32391149 |
461 |
|
|
134477335 53221357 9929643 59492217 69681001 |
462 |
|
|
99223832 142688208 94600872 91658572 54857943 |
463 |
|
|
117365867 69323123 49588888 109970172 101670714 |
464 |
|
|
142688209 121603296 94652379 96449138 99938010 |
465 |
|
|
112825758 114905670 86802042 121339042 104794914 |
466 |
|
|
82674909 72096791 93668384 90513335 142688210 |
467 |
|
|
23060767 63731466 109033408 76303716 31384453 |
468 |
|
|
97861662 71842426 130707771 125809946 66381889 |
469 |
|
|
99676497}, |
470 |
|
|
Journal = {J. Comp. Chem.}, |
471 |
|
|
Keywords = {OOPSE; molecular dynamics}, |
472 |
|
|
Month = feb, |
473 |
|
|
Number = {3}, |
474 |
|
|
Pages = {252-271}, |
475 |
|
|
Publisher = {JOHN WILEY \& SONS INC}, |
476 |
|
|
Times-Cited = {9}, |
477 |
|
|
Title = {OOPSE: An object-oriented parallel simulation engine |
478 |
|
|
for molecular dynamics}, |
479 |
|
|
Volume = {26}, |
480 |
|
|
Year = {2005}, |
481 |
|
|
Bdsk-Url-1 = |
482 |
|
|
{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000226558200006}, |
483 |
|
|
Bdsk-Url-2 = {http://dx.doi.org/10.1002/jcc.20161} |
484 |
|
|
} |
485 |
skuang |
3532 |
|
486 |
|
|
@article{ISI:000080382700030, |
487 |
gezelter |
3583 |
Abstract = {A nonequilibrium method for calculating the shear |
488 |
|
|
viscosity is presented. It reverses the |
489 |
|
|
cause-and-effect picture customarily used in |
490 |
|
|
nonequilibrium molecular dynamics: the effect, the |
491 |
|
|
momentum flux or stress, is imposed, whereas the |
492 |
|
|
cause, the velocity gradient or shear rate, is |
493 |
|
|
obtained from the simulation. It differs from other |
494 |
|
|
Norton-ensemble methods by the way in which the |
495 |
|
|
steady-state momentum flux is maintained. This |
496 |
|
|
method involves a simple exchange of particle |
497 |
|
|
momenta, which is easy to implement. Moreover, it |
498 |
|
|
can be made to conserve the total energy as well as |
499 |
|
|
the total linear momentum, so no coupling to an |
500 |
|
|
external temperature bath is needed. The resulting |
501 |
|
|
raw data, the velocity profile, is a robust and |
502 |
|
|
rapidly converging property. The method is tested on |
503 |
|
|
the Lennard-Jones fluid near its triple point. It |
504 |
|
|
yields a viscosity of 3.2-3.3, in Lennard-Jones |
505 |
|
|
reduced units, in agreement with literature |
506 |
|
|
results. {[}S1063-651X(99)03105-0].}, |
507 |
|
|
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
508 |
|
|
Affiliation = {Muller-Plathe, F (Reprint Author), Max Planck Inst |
509 |
|
|
Polymerforsch, Ackermannweg 10, D-55128 Mainz, |
510 |
|
|
Germany. Max Planck Inst Polymerforsch, D-55128 |
511 |
|
|
Mainz, Germany.}, |
512 |
|
|
Author = {M\"{u}ller-Plathe, F}, |
513 |
|
|
Date-Added = {2009-10-01 14:07:30 -0400}, |
514 |
|
|
Date-Modified ={2009-10-01 14:07:30 -0400}, |
515 |
|
|
Doc-Delivery-Number ={197TX}, |
516 |
|
|
Issn = {1063-651X}, |
517 |
|
|
Journal = {Phys. Rev. E}, |
518 |
|
|
Journal-Iso = {Phys. Rev. E}, |
519 |
|
|
Language = {English}, |
520 |
|
|
Month = {MAY}, |
521 |
|
|
Number = {5, Part A}, |
522 |
|
|
Number-Of-Cited-References ={17}, |
523 |
|
|
Pages = {4894-4898}, |
524 |
|
|
Publisher = {AMERICAN PHYSICAL SOC}, |
525 |
|
|
Subject-Category ={Physics, Fluids \& Plasmas; Physics, |
526 |
|
|
Mathematical}, |
527 |
|
|
Times-Cited = {57}, |
528 |
|
|
Title = {Reversing the perturbation in nonequilibrium |
529 |
|
|
molecular dynamics: An easy way to calculate the |
530 |
|
|
shear viscosity of fluids}, |
531 |
|
|
Type = {Article}, |
532 |
|
|
Unique-Id = {ISI:000080382700030}, |
533 |
|
|
Volume = {59}, |
534 |
|
|
Year = {1999} |
535 |
|
|
} |
536 |
skuang |
3532 |
|
537 |
skuang |
3528 |
@article{ISI:000246190100032, |
538 |
gezelter |
3583 |
Abstract = {Atomistic simulations are conducted to examine the |
539 |
|
|
dependence of the viscosity of |
540 |
|
|
1-ethyl-3-methylimidazolium |
541 |
|
|
bis(trifluoromethanesulfonyl)imide on temperature |
542 |
|
|
and water content. A nonequilibrium molecular |
543 |
|
|
dynamics procedure is utilized along with an |
544 |
|
|
established fixed charge force field. It is found |
545 |
|
|
that the simulations quantitatively capture the |
546 |
|
|
temperature dependence of the viscosity as well as |
547 |
|
|
the drop in viscosity that occurs with increasing |
548 |
|
|
water content. Using mixture viscosity models, we |
549 |
|
|
show that the relative drop in viscosity with water |
550 |
|
|
content is actually less than that that would be |
551 |
|
|
predicted for an ideal system. This finding is at |
552 |
|
|
odds with the popular notion that small amounts of |
553 |
|
|
water cause an unusually large drop in the viscosity |
554 |
|
|
of ionic liquids. The simulations suggest that, due |
555 |
|
|
to preferential association of water with anions and |
556 |
|
|
the formation of water clusters, the excess molar |
557 |
|
|
volume is negative. This means that dissolved water |
558 |
|
|
is actually less effective at lowering the viscosity |
559 |
|
|
of these mixtures when compared to a solute obeying |
560 |
|
|
ideal mixing behavior. The use of a nonequilibrium |
561 |
|
|
simulation technique enables diffusive behavior to |
562 |
|
|
be observed on the time scale of the simulations, |
563 |
|
|
and standard equilibrium molecular dynamics resulted |
564 |
|
|
in sub-diffusive behavior even over 2 ns of |
565 |
|
|
simulation time.}, |
566 |
|
|
Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, |
567 |
|
|
Affiliation = {Maginn, EJ (Reprint Author), Univ Notre Dame, Dept |
568 |
|
|
Chem \& Biomol Engn, 182 Fitzpatrick Hall, Notre |
569 |
|
|
Dame, IN 46556 USA. Univ Notre Dame, Dept Chem \& |
570 |
|
|
Biomol Engn, Notre Dame, IN 46556 USA.}, |
571 |
|
|
Author = {Kelkar, Manish S. and Maginn, Edward J.}, |
572 |
|
|
Author-Email = {ed@nd.edu}, |
573 |
|
|
Date-Added = {2009-09-29 17:07:17 -0400}, |
574 |
|
|
Date-Modified ={2009-09-29 17:07:17 -0400}, |
575 |
|
|
Doc-Delivery-Number ={163VA}, |
576 |
|
|
Doi = {10.1021/jp0686893}, |
577 |
|
|
Issn = {1520-6106}, |
578 |
|
|
Journal = {J. Phys. Chem. B}, |
579 |
|
|
Journal-Iso = {J. Phys. Chem. B}, |
580 |
|
|
Keywords-Plus ={MOLECULAR-DYNAMICS SIMULATION; MOMENTUM IMPULSE |
581 |
|
|
RELAXATION; FORCE-FIELD; TRANSPORT-PROPERTIES; |
582 |
|
|
PHYSICAL-PROPERTIES; SIMPLE FLUID; CHLORIDE; MODEL; |
583 |
|
|
SALTS; ARCHITECTURE}, |
584 |
|
|
Language = {English}, |
585 |
|
|
Month = {MAY 10}, |
586 |
|
|
Number = {18}, |
587 |
|
|
Number-Of-Cited-References ={57}, |
588 |
|
|
Pages = {4867-4876}, |
589 |
|
|
Publisher = {AMER CHEMICAL SOC}, |
590 |
|
|
Subject-Category ={Chemistry, Physical}, |
591 |
|
|
Times-Cited = {35}, |
592 |
|
|
Title = {Effect of temperature and water content on the shear |
593 |
|
|
viscosity of the ionic liquid |
594 |
|
|
1-ethyl-3-methylimidazolium |
595 |
|
|
bis(trifluoromethanesulfonyl)imide as studied by |
596 |
|
|
atomistic simulations}, |
597 |
|
|
Type = {Article}, |
598 |
|
|
Unique-Id = {ISI:000246190100032}, |
599 |
|
|
Volume = {111}, |
600 |
|
|
Year = {2007}, |
601 |
|
|
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0686893%7D}, |
602 |
|
|
Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0686893} |
603 |
|
|
} |
604 |
skuang |
3528 |
|
605 |
skuang |
3527 |
@article{MullerPlathe:1997xw, |
606 |
gezelter |
3583 |
Abstract = {A nonequilibrium molecular dynamics method for |
607 |
|
|
calculating the thermal conductivity is |
608 |
|
|
presented. It reverses the usual cause and effect |
609 |
|
|
picture. The ''effect,'' the heat flux, is imposed |
610 |
|
|
on the system and the ''cause,'' the temperature |
611 |
|
|
gradient is obtained from the simulation. Besides |
612 |
|
|
being very simple to implement, the scheme offers |
613 |
|
|
several advantages such as compatibility with |
614 |
|
|
periodic boundary conditions, conservation of total |
615 |
|
|
energy and total linear momentum, and the sampling |
616 |
|
|
of a rapidly converging quantity (temperature |
617 |
|
|
gradient) rather than a slowly converging one (heat |
618 |
|
|
flux). The scheme is tested on the Lennard-Jones |
619 |
|
|
fluid. (C) 1997 American Institute of Physics.}, |
620 |
|
|
Address = {WOODBURY}, |
621 |
|
|
Author = {M\"{u}ller-Plathe, F.}, |
622 |
|
|
Cited-Reference-Count ={13}, |
623 |
|
|
Date = {APR 8}, |
624 |
|
|
Date-Added = {2009-09-21 16:51:21 -0400}, |
625 |
|
|
Date-Modified ={2009-09-21 16:51:21 -0400}, |
626 |
|
|
Document-Type ={Article}, |
627 |
|
|
Isi = {ISI:A1997WR62000032}, |
628 |
|
|
Isi-Document-Delivery-Number ={WR620}, |
629 |
|
|
Iso-Source-Abbreviation ={J. Chem. Phys.}, |
630 |
|
|
Issn = {0021-9606}, |
631 |
|
|
Journal = {J. Chem. Phys.}, |
632 |
|
|
Language = {English}, |
633 |
|
|
Month = {Apr}, |
634 |
|
|
Number = {14}, |
635 |
|
|
Page-Count = {4}, |
636 |
|
|
Pages = {6082--6085}, |
637 |
|
|
Publication-Type ={J}, |
638 |
|
|
Publisher = {AMER INST PHYSICS}, |
639 |
|
|
Publisher-Address ={CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, |
640 |
|
|
WOODBURY, NY 11797-2999}, |
641 |
|
|
Reprint-Address ={MullerPlathe, F, MAX PLANCK INST POLYMER RES, |
642 |
|
|
D-55128 MAINZ, GERMANY.}, |
643 |
|
|
Source = {J CHEM PHYS}, |
644 |
|
|
Subject-Category ={Physics, Atomic, Molecular & Chemical}, |
645 |
|
|
Times-Cited = {106}, |
646 |
|
|
Title = {A simple nonequilibrium molecular dynamics method |
647 |
|
|
for calculating the thermal conductivity}, |
648 |
|
|
Volume = {106}, |
649 |
|
|
Year = {1997} |
650 |
|
|
} |
651 |
skuang |
3527 |
|
652 |
|
|
@article{Muller-Plathe:1999ek, |
653 |
gezelter |
3583 |
Abstract = {A novel non-equilibrium method for calculating |
654 |
|
|
transport coefficients is presented. It reverses the |
655 |
|
|
experimental cause-and-effect picture, e.g. for the |
656 |
|
|
calculation of viscosities: the effect, the momentum |
657 |
|
|
flux or stress, is imposed, whereas the cause, the |
658 |
|
|
velocity gradient or shear rates, is obtained from |
659 |
|
|
the simulation. It differs from other |
660 |
|
|
Norton-ensemble methods by the way, in which the |
661 |
|
|
steady-state fluxes are maintained. This method |
662 |
|
|
involves a simple exchange of particle momenta, |
663 |
|
|
which is easy to implement and to analyse. Moreover, |
664 |
|
|
it can be made to conserve the total energy as well |
665 |
|
|
as the total linear momentum, so no thermostatting |
666 |
|
|
is needed. The resulting raw data are robust and |
667 |
|
|
rapidly converging. The method is tested on the |
668 |
|
|
calculation of the shear viscosity, the thermal |
669 |
|
|
conductivity and the Soret coefficient (thermal |
670 |
|
|
diffusion) for the Lennard-Jones (LJ) fluid near its |
671 |
|
|
triple point. Possible applications to other |
672 |
|
|
transport coefficients and more complicated systems |
673 |
|
|
are discussed. (C) 1999 Elsevier Science Ltd. All |
674 |
|
|
rights reserved.}, |
675 |
|
|
Address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 |
676 |
|
|
1GB, OXON, ENGLAND}, |
677 |
|
|
Author = {M\"{u}ller-Plathe, F and Reith, D}, |
678 |
|
|
Date-Added = {2009-09-21 16:47:07 -0400}, |
679 |
|
|
Date-Modified ={2009-09-21 16:47:07 -0400}, |
680 |
|
|
Isi = {000082266500004}, |
681 |
|
|
Isi-Recid = {111564960}, |
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|
|
Isi-Ref-Recids ={64516210 89773595 53816621 60134000 94875498 |
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|
|
60964023 90228608 85968509 86405859 63979644 |
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|
|
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685 |
|
|
83735333 99953572 88476740 110174781 111564963 |
686 |
|
|
6599000 75892253}, |
687 |
|
|
Journal = {Computational and Theoretical Polymer Science}, |
688 |
|
|
Keywords = {viscosity; Ludwig-Soret effect; thermal |
689 |
|
|
conductivity; Onsager coefficents; non-equilibrium |
690 |
|
|
molecular dynamics}, |
691 |
|
|
Number = {3-4}, |
692 |
|
|
Pages = {203-209}, |
693 |
|
|
Publisher = {ELSEVIER SCI LTD}, |
694 |
|
|
Times-Cited = {15}, |
695 |
|
|
Title = {Cause and effect reversed in non-equilibrium |
696 |
|
|
molecular dynamics: an easy route to transport |
697 |
|
|
coefficients}, |
698 |
|
|
Volume = {9}, |
699 |
|
|
Year = {1999}, |
700 |
|
|
Bdsk-Url-1 = |
701 |
|
|
{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000082266500004} |
702 |
|
|
} |
703 |
skuang |
3527 |
|
704 |
|
|
@article{Viscardy:2007lq, |
705 |
gezelter |
3583 |
Abstract = {The thermal conductivity is calculated with the |
706 |
|
|
Helfand-moment method in the Lennard-Jones fluid |
707 |
|
|
near the triple point. The Helfand moment of thermal |
708 |
|
|
conductivity is here derived for molecular dynamics |
709 |
|
|
with periodic boundary conditions. Thermal |
710 |
|
|
conductivity is given by a generalized Einstein |
711 |
|
|
relation with this Helfand moment. The authors |
712 |
|
|
compute thermal conductivity by this new method and |
713 |
|
|
compare it with their own values obtained by the |
714 |
|
|
standard Green-Kubo method. The agreement is |
715 |
|
|
excellent. (C) 2007 American Institute of Physics.}, |
716 |
|
|
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON |
717 |
|
|
QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 |
718 |
|
|
USA}, |
719 |
|
|
Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
720 |
|
|
Date-Added = {2009-09-21 16:37:20 -0400}, |
721 |
|
|
Date-Modified ={2009-09-21 16:37:20 -0400}, |
722 |
|
|
Doi = {DOI 10.1063/1.2724821}, |
723 |
|
|
Isi = {000246453900035}, |
724 |
|
|
Isi-Recid = {156192451}, |
725 |
|
|
Isi-Ref-Recids ={18794442 84473620 156192452 41891249 90040203 |
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|
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|
|
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|
|
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729 |
|
|
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730 |
|
|
156192449}, |
731 |
|
|
Journal = {J. Chem. Phys.}, |
732 |
|
|
Month = may, |
733 |
|
|
Number = {18}, |
734 |
|
|
Publisher = {AMER INST PHYSICS}, |
735 |
|
|
Times-Cited = {3}, |
736 |
|
|
Title = {Transport and Helfand moments in the Lennard-Jones |
737 |
|
|
fluid. II. Thermal conductivity}, |
738 |
|
|
Volume = {126}, |
739 |
|
|
Year = {2007}, |
740 |
|
|
Bdsk-Url-1 = |
741 |
|
|
{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900035}, |
742 |
|
|
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724821} |
743 |
|
|
} |
744 |
skuang |
3527 |
|
745 |
|
|
@article{Viscardy:2007bh, |
746 |
gezelter |
3583 |
Abstract = {The authors propose a new method, the Helfand-moment |
747 |
|
|
method, to compute the shear viscosity by |
748 |
|
|
equilibrium molecular dynamics in periodic |
749 |
|
|
systems. In this method, the shear viscosity is |
750 |
|
|
written as an Einstein-type relation in terms of the |
751 |
|
|
variance of the so-called Helfand moment. This |
752 |
|
|
quantity is modified in order to satisfy systems |
753 |
|
|
with periodic boundary conditions usually considered |
754 |
|
|
in molecular dynamics. They calculate the shear |
755 |
|
|
viscosity in the Lennard-Jones fluid near the triple |
756 |
|
|
point thanks to this new technique. They show that |
757 |
|
|
the results of the Helfand-moment method are in |
758 |
|
|
excellent agreement with the results of the standard |
759 |
|
|
Green-Kubo method. (C) 2007 American Institute of |
760 |
|
|
Physics.}, |
761 |
|
|
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON |
762 |
|
|
QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 |
763 |
|
|
USA}, |
764 |
|
|
Author = {Viscardy, S. and Servantie, J. and Gaspard, P.}, |
765 |
|
|
Date-Added = {2009-09-21 16:37:19 -0400}, |
766 |
|
|
Date-Modified ={2009-09-21 16:37:19 -0400}, |
767 |
|
|
Doi = {DOI 10.1063/1.2724820}, |
768 |
|
|
Isi = {000246453900034}, |
769 |
|
|
Isi-Recid = {156192449}, |
770 |
|
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Isi-Ref-Recids ={18794442 89109900 84473620 86837966 26564374 |
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|
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|
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|
|
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778 |
|
|
132156782 156192451}, |
779 |
|
|
Journal = {J. Chem. Phys.}, |
780 |
|
|
Month = may, |
781 |
|
|
Number = {18}, |
782 |
|
|
Publisher = {AMER INST PHYSICS}, |
783 |
|
|
Times-Cited = {1}, |
784 |
|
|
Title = {Transport and Helfand moments in the Lennard-Jones |
785 |
|
|
fluid. I. Shear viscosity}, |
786 |
|
|
Volume = {126}, |
787 |
|
|
Year = {2007}, |
788 |
|
|
Bdsk-Url-1 = |
789 |
|
|
{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000246453900034}, |
790 |
|
|
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2724820} |
791 |
|
|
} |
792 |
|
|
|