| 18 |
|
|
| 19 |
|
@string{mp = {Mol. Phys.}} |
| 20 |
|
|
| 21 |
+ |
@string{jcp = {J. Chem. Phys.}} |
| 22 |
|
|
| 23 |
+ |
|
| 24 |
|
@article{Price:1984fk, |
| 25 |
|
Author = {Price, S.L. and Stone, A.J. and Alderton, M.}, |
| 26 |
|
Date-Added = {2013-12-28 17:30:24 +0000}, |
| 27 |
|
Date-Modified = {2013-12-28 17:30:33 +0000}, |
| 28 |
|
Doi = {10.1080/00268978400101721}, |
| 29 |
< |
Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268978400101721}, |
| 28 |
< |
Journal = {Molecular Physics}, |
| 29 |
> |
Journal = mp, |
| 30 |
|
Number = {4}, |
| 31 |
|
Pages = {987-1001}, |
| 32 |
|
Title = {Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry}, |
| 41 |
|
Date-Added = {2013-12-28 17:29:00 +0000}, |
| 42 |
|
Date-Modified = {2013-12-28 17:29:00 +0000}, |
| 43 |
|
Doi = {10.1080/00268970601075238}, |
| 44 |
< |
Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268970601075238}, |
| 44 |
< |
Journal = {Molecular Physics}, |
| 44 |
> |
Journal = mp, |
| 45 |
|
Number = {20-21}, |
| 46 |
|
Pages = {3225-3235}, |
| 47 |
|
Title = {Expressions for forces and torques in molecular simulations using rigid bodies}, |
| 57 |
|
Date-Modified = {2013-12-27 15:45:02 +0000}, |
| 58 |
|
Doi = {http://dx.doi.org/10.1063/1.4827055}, |
| 59 |
|
Eid = 174107, |
| 60 |
< |
Journal = {The Journal of Chemical Physics}, |
| 60 |
> |
Journal = jcp, |
| 61 |
|
Number = {17}, |
| 62 |
|
Pages = {-}, |
| 63 |
|
Title = {Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system}, |
| 73 |
|
Date-Modified = {2013-12-27 15:42:57 +0000}, |
| 74 |
|
Doi = {http://dx.doi.org/10.1063/1.4739789}, |
| 75 |
|
Eid = 054314, |
| 76 |
< |
Journal = {The Journal of Chemical Physics}, |
| 76 |
> |
Journal = jcp, |
| 77 |
|
Number = {5}, |
| 78 |
|
Pages = {-}, |
| 79 |
|
Title = {Simple and accurate scheme to compute electrostatic interaction: Zero-dipole summation technique for molecular system and application to bulk water}, |
| 89 |
|
Date-Modified = {2013-12-27 15:43:08 +0000}, |
| 90 |
|
Doi = {http://dx.doi.org/10.1063/1.3582791}, |
| 91 |
|
Eid = 164107, |
| 92 |
< |
Journal = {The Journal of Chemical Physics}, |
| 92 |
> |
Journal = jcp, |
| 93 |
|
Number = {16}, |
| 94 |
|
Pages = {-}, |
| 95 |
|
Title = {Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle}, |
| 138 |
|
Date-Added = {2013-09-25 19:45:42 +0000}, |
| 139 |
|
Date-Modified = {2013-09-25 19:45:42 +0000}, |
| 140 |
|
Doi = {10.1021/la400226g}, |
| 141 |
– |
Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g}, |
| 141 |
|
Journal = {Langmuir}, |
| 142 |
|
Number = {18}, |
| 143 |
|
Pages = {5563-5572}, |
| 144 |
|
Title = {Enhanced Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][{Tf2N}]) Confined in Silica Slit Pores: A Molecular Simulation Study}, |
| 146 |
– |
Url = {http://pubs.acs.org/doi/abs/10.1021/la400226g}, |
| 145 |
|
Volume = {29}, |
| 146 |
|
Year = {2013}, |
| 147 |
|
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/la400226g}, |
| 175 |
|
Date-Added = {2013-12-06 16:46:56 +0000}, |
| 176 |
|
Date-Modified = {2013-12-06 16:46:56 +0000}, |
| 177 |
|
Doc-Delivery-Number = {{575VN}}, |
| 180 |
– |
Doi = {{10.1088/0953-8984/22/15/155106}}, |
| 178 |
|
Funding-Acknowledgement = {{Biotechnology and Biological Sciences Research Council (BBSRC)}}, |
| 179 |
|
Funding-Text = {{This work has been funded by the Biotechnology and Biological Sciences Research Council (BBSRC).}}, |
| 180 |
|
Issn = {{0953-8984}}, |
| 193 |
|
Volume = {{22}}, |
| 194 |
|
Web-Of-Science-Categories = {{Physics, Condensed Matter}}, |
| 195 |
|
Year = {{2010}}, |
| 196 |
+ |
Pages = {{155106}}, |
| 197 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1088/0953-8984/22/15/155106}} |
| 198 |
|
|
| 199 |
|
@article{ISI:000298664400012, |
| 231 |
|
Date-Added = {2013-12-06 16:46:56 +0000}, |
| 232 |
|
Date-Modified = {2013-12-06 16:46:56 +0000}, |
| 233 |
|
Doc-Delivery-Number = {{870JD}}, |
| 236 |
– |
Doi = {{10.1371/journal.pone.0028637}}, |
| 234 |
|
Funding-Acknowledgement = {{United Kingdom Engineering and Physical Sciences Research Council (EPSRC)\{{[}\}EP/G050708/1]}}, |
| 235 |
|
Funding-Text = {{This work was supported by the United Kingdom Engineering and Physical Sciences Research Council (EPSRC) under grant number EP/G050708/1 (http://www.epsrc.ac.uk). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.}}, |
| 236 |
|
Issn = {{1932-6203}}, |
| 249 |
|
Volume = {{6}}, |
| 250 |
|
Web-Of-Science-Categories = {{Biology}}, |
| 251 |
|
Year = {{2011}}, |
| 252 |
+ |
Pages = {{e28637}}, |
| 253 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1371/journal.pone.0028637}} |
| 254 |
|
|
| 255 |
|
@article{schnieders:124114, |
| 598 |
|
Year = {2007}} |
| 599 |
|
|
| 600 |
|
@article{Fennell:2006zl, |
| 601 |
< |
Abstract = {We investigate pairwise electrostatic interaction methods and show that there are viable computationally efficient (O(N)) alternatives to the Ewald summation for typical modern molecular simulations. These methods are extended from the damped and cutoff-neutralized Coulombic sum originally proposed by Wolf [J. Chem. Phys. 110, 8255 (1999)]. One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle-mesh Ewald summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations. (c) 2006 American Institute of Physics.}, |
| 602 |
< |
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
| 603 |
< |
Author = {Fennell, Christopher~J. and Gezelter, J.~Daniel}, |
| 604 |
< |
Date = {JUN 21 2006}, |
| 605 |
< |
Date-Added = {2013-12-06 16:42:41 +0000}, |
| 606 |
< |
Date-Modified = {2013-12-06 16:42:41 +0000}, |
| 607 |
< |
Doi = {ARTN 234104}, |
| 608 |
< |
Journal = jcp, |
| 609 |
< |
Publisher = {AMER INST PHYSICS}, |
| 610 |
< |
Timescited = {15}, |
| 611 |
< |
Title = {Is the {E}wald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
| 614 |
< |
Volume = {124}, |
| 615 |
< |
Year = {2006}, |
| 616 |
< |
Bdsk-Url-1 = {http://dx.doi.org/234104}} |
| 601 |
> |
author = "Fennell, Christopher J. and Gezelter, J. Daniel", |
| 602 |
> |
title = "Is the {E}wald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", |
| 603 |
> |
journal = jcp, |
| 604 |
> |
year = "2006", |
| 605 |
> |
volume = "124", |
| 606 |
> |
number = "23", |
| 607 |
> |
eid = 234104, |
| 608 |
> |
pages = "-", |
| 609 |
> |
url = "http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581", |
| 610 |
> |
doi = "http://dx.doi.org/10.1063/1.2206581" |
| 611 |
> |
} |
| 612 |
|
|
| 613 |
|
@article{Chen:2004du, |
| 614 |
|
Abstract = {Structural and thermodynamic properties of ionic fluids are related to those of a simpler "mimic" system with short ranged intermolecular interactions in a spatially varying effective field by use of local molecular field (LMF) theory, already successfully applied to nonuniform simple fluids. By consistently using the LMF approximation to describe only the slowly varying part of the Coulomb interaction, which we view as arising from a rigid Gaussian charge distribution with an appropriately chosen width a, exceptionally accurate results can be found. In this paper we study a uniform system of charged hard spheres in a uniform neutralizing background, where these ideas can be presented in their simplest form. At low densities the LMF theory reduces to a generalized version of the Poisson-Boltzmann approximation, but the predicted structure factor satisfies the exact Stillinger-Lovett moment conditions, and with optimal choice of or the lowest order approximation remains accurate for much stronger couplings. At high density and strong couplings the pair correlation function in the uniform mimic system with short ranged interactions is very similar to that of the full ionic system. A simple analytic formula can then describe the difference in internal energy between the ionic system and the associated mimic system.}, |
| 646 |
|
Bdsk-Url-1 = {http://dx.doi.org/10.1073/pnas.0600282103}} |
| 647 |
|
|
| 648 |
|
@article{Rodgers:2006nw, |
| 649 |
< |
Abstract = {Effective attraction between like-charged walls mediated by counterions is studied using local molecular field (LMF) theory. Monte Carlo simulations of the "mimic system" given by LMF theory, with short-ranged "Coulomb core" interactions in an effective single particle potential incorporating a mean-field average of the long-ranged Coulomb interactions, provide a direct test of the theory, and are in excellent agreement with more complex simulations of the full Coulomb system by Moreira and Netz [Eur. Phys. J. E 8, 33 (2002)]. A simple, generally applicable criterion to determine the consistency parameter sigma(min) needed for accurate use of the LMF theory is presented.}, |
| 650 |
< |
Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, |
| 651 |
< |
Author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.}, |
| 652 |
< |
Date = {SEP 1 2006}, |
| 653 |
< |
Date-Added = {2013-12-06 16:42:41 +0000}, |
| 654 |
< |
Date-Modified = {2013-12-06 16:42:41 +0000}, |
| 655 |
< |
Doi = {ARTN 097801}, |
| 656 |
< |
Journal = prl, |
| 657 |
< |
Publisher = {AMERICAN PHYSICAL SOC}, |
| 658 |
< |
Timescited = {1}, |
| 659 |
< |
Title = {Attraction between like-charged walls: Short-ranged simulations using local molecular field theory}, |
| 660 |
< |
Volume = {97}, |
| 661 |
< |
Year = {2006}, |
| 667 |
< |
Bdsk-Url-1 = {http://dx.doi.org/097801}} |
| 649 |
> |
title = {Attraction Between Like-Charged Walls: Short-Ranged Simulations Using Local Molecular Field Theory}, |
| 650 |
> |
author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.}, |
| 651 |
> |
journal = {Phys. Rev. Lett.}, |
| 652 |
> |
volume = {97}, |
| 653 |
> |
issue = {9}, |
| 654 |
> |
pages = {097801}, |
| 655 |
> |
numpages = {4}, |
| 656 |
> |
year = {2006}, |
| 657 |
> |
month = {Aug}, |
| 658 |
> |
publisher = {American Physical Society}, |
| 659 |
> |
doi = {10.1103/PhysRevLett.97.097801}, |
| 660 |
> |
url = {http://link.aps.org/doi/10.1103/PhysRevLett.97.097801} |
| 661 |
> |
} |
| 662 |
|
|
| 663 |
+ |
|
| 664 |
|
@article{Denesyuk:2008ez, |
| 665 |
|
Abstract = {We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other short-ranged core interactions and is simulated explicitly. The averaged effects of the remaining long-ranged part are taken into account through a self-consistently determined effective external field. The theory contains an adjustable length parameter sigma that specifies the cutoff distance for the short-ranged interaction. This can be chosen to minimize the errors resulting from the mean-field treatment of the complementary long-ranged part. Here we suggest that in many cases an accurate approximation to the effective field can be obtained directly from the equilibrium charge density given by the Debye theory of screening, thus eliminating the need for a self-consistent treatment. In the limit sigma -> 0, this assumption reduces to the classical Debye approximation. We examine the numerical performance of this approximation for a simple model of a symmetric ionic mixture. Our results for thermodynamic and structural properties of uniform ionic mixtures agree well with similar results of Ewald simulations of the full ionic system. In addition, we have used the simplified theory in a grand-canonical simulation of a nonuniform ionic mixture where an ion has been fixed at the origin. Simulations using short-ranged truncations of the Coulomb interactions alone do not satisfy the exact condition of complete screening of the fixed ion, but this condition is recovered when the effective field is taken into account. We argue that this simplified approach can also be used in the simulations of more complex nonuniform systems. (c) 2008 American Institute of Physics.}, |
| 666 |
|
Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
| 668 |
|
Date = {MAR 28 2008}, |
| 669 |
|
Date-Added = {2013-12-06 16:42:41 +0000}, |
| 670 |
|
Date-Modified = {2013-12-06 16:42:41 +0000}, |
| 676 |
– |
Doi = {ARTN 124109}, |
| 671 |
|
Journal = jcp, |
| 672 |
|
Publisher = {AMER INST PHYSICS}, |
| 673 |
|
Timescited = {0}, |
| 762 |
|
@article{Forrest:2012ly, |
| 763 |
|
Annote = {doi: 10.1021/jp306084t}, |
| 764 |
|
Author = {Forrest, Katherine A. and Pham, Tony and McLaughlin, Keith and Belof, Jonathan L. and Stern, Abraham C. and Zaworotko, Michael J. and Space, Brian}, |
| 771 |
– |
Booktitle = jpcc, |
| 765 |
|
Da = {2012/07/26}, |
| 766 |
|
Date = {2012/06/25}, |
| 767 |
|
Date-Added = {2013-12-06 16:42:41 +0000}, |
| 769 |
|
Doi = {10.1021/jp306084t}, |
| 770 |
|
Isbn = {1932-7447}, |
| 771 |
|
Journal = jpcc, |
| 779 |
– |
Journal1 = {J. Phys. Chem. C}, |
| 772 |
|
M3 = {doi: 10.1021/jp306084t}, |
| 773 |
|
Number = {29}, |
| 774 |
|
Pages = {15538--15549}, |
| 894 |
|
Author = {W. Smith}, |
| 895 |
|
Date-Added = {2013-07-10 15:18:02 +0000}, |
| 896 |
|
Date-Modified = {2013-07-10 15:24:21 +0000}, |
| 897 |
< |
Journal = {CCP5 Information quarterly}, |
| 897 |
> |
Journal = {CCP5 Information Quarterly}, |
| 898 |
|
Pages = {13-25}, |
| 899 |
|
Title = {Point multipoles in the \uppercase{E}wald summation}, |
| 900 |
|
Volume = 4, |
| 1003 |
|
Date-Added = {2013-09-17 16:23:13 +0000}, |
| 1004 |
|
Date-Modified = {2013-09-17 16:23:13 +0000}, |
| 1005 |
|
Doi = {10.1143/PTP.24.432}, |
| 1014 |
– |
Eprint = {http://ptp.oxfordjournals.org/content/24/2/432.full.pdf+html}, |
| 1006 |
|
Journal = {Progress of Theoretical Physics}, |
| 1007 |
|
Number = {2}, |
| 1008 |
|
Pages = {432-454}, |
| 1018 |
|
Date-Added = {2013-09-17 16:22:11 +0000}, |
| 1019 |
|
Date-Modified = {2013-09-17 16:22:11 +0000}, |
| 1020 |
|
Doi = {10.1143/PTP.30.412a}, |
| 1030 |
– |
Eprint = {http://ptp.oxfordjournals.org/content/30/3/412.1.full.pdf+html}, |
| 1021 |
|
Journal = {Progress of Theoretical Physics}, |
| 1022 |
|
Number = {3}, |
| 1023 |
|
Pages = {412}, |
