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@string{cpl = {Chem. Phys. Lett.}} |
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@string{jcp = {J. Chem. Phys.}} |
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@string{jctc = {J. Chem. Theory Comput.}} |
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@string{jpcb = {J. Phys. Chem. B}} |
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@string{mp = {Mol. Phys.}} |
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@string{jcp = {J. Chem. Phys.}} |
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@book{Allen:1989fp, |
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Abstract = {{Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. They can be used to evaluate approximate theories of liquids, and to provide detailed information on the structure and dynamics of model liquids at the molecular level. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods. The first four chapters describe these methods in detail, and provide the essential background in intermolecular forces and statistical mechanics. Chapters 5 and 6 emphasize the practical aspects of writing efficient programs and analysing the simulation results. The remaining chapters cover advanced techniques, non-equilibrium methods, Brownian dynamics, quantum simulations, and some important applications. FORTRAN code is presented in the text.}}, |
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Author = {Allen, M. P. and Tildesley, D. J.}, |
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Citeulike-Article-Id = {1820925}, |
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Citeulike-Linkout-0 = {http://www.amazon.ca/exec/obidos/redirect?tag=citeulike09-20\&path=ASIN/0198556454}, |
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Citeulike-Linkout-1 = {http://www.amazon.de/exec/obidos/redirect?tag=citeulike01-21\&path=ASIN/0198556454}, |
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Citeulike-Linkout-10 = {http://www.worldcat.org/oclc/20281700}, |
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Citeulike-Linkout-2 = {http://www.amazon.fr/exec/obidos/redirect?tag=citeulike06-21\&path=ASIN/0198556454}, |
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Citeulike-Linkout-3 = {http://www.amazon.jp/exec/obidos/ASIN/0198556454}, |
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Citeulike-Linkout-4 = {http://www.amazon.co.uk/exec/obidos/ASIN/0198556454/citeulike00-21}, |
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> |
Citeulike-Linkout-5 = {http://www.amazon.com/exec/obidos/redirect?tag=citeulike07-20\&path=ASIN/0198556454}, |
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Citeulike-Linkout-6 = {http://www.worldcat.org/isbn/0198556454}, |
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Citeulike-Linkout-7 = {http://books.google.com/books?vid=ISBN0198556454}, |
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> |
Citeulike-Linkout-8 = {http://www.amazon.com/gp/search?keywords=0198556454\&index=books\&linkCode=qs}, |
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Citeulike-Linkout-9 = {http://www.librarything.com/isbn/0198556454}, |
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Date-Added = {2014-07-17 17:43:42 +0000}, |
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Date-Modified = {2014-07-17 17:43:42 +0000}, |
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Day = {29}, |
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Edition = {Reprint}, |
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Howpublished = {Paperback}, |
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Isbn = {0198556454}, |
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Keywords = {computer\_simulation\_of\_liquids, dynamics, liquids, molecular, simulations}, |
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Month = jun, |
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Posted-At = {2009-09-21 01:53:35}, |
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Priority = {2}, |
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Publisher = {Oxford University Press, USA}, |
| 50 |
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Series = {Oxford science publications}, |
| 51 |
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Title = {{Computer Simulation of Liquids}}, |
| 52 |
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Url = {http://www.amazon.com/exec/obidos/redirect?tag=citeulike07-20\&path=ASIN/0198556454}, |
| 53 |
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Year = {1989}, |
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> |
Bdsk-Url-1 = {http://www.amazon.com/exec/obidos/redirect?tag=citeulike07-20%5C&path=ASIN/0198556454}} |
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@article{Neumann:1983mz, |
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Author = {Neumann, Martin}, |
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Date-Added = {2014-07-17 16:58:07 +0000}, |
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> |
Date-Modified = {2014-07-17 17:00:43 +0000}, |
| 60 |
> |
Doi = {10.1080/00268978300102721}, |
| 61 |
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Journal = {Molecular Physics}, |
| 62 |
> |
Number = {4}, |
| 63 |
> |
Pages = {841-858}, |
| 64 |
> |
Title = {Dipole moment fluctuation formulas in computer simulations of polar systems}, |
| 65 |
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Volume = {50}, |
| 66 |
> |
Year = {1983}, |
| 67 |
> |
Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268978300102721}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268978300102721}} |
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@article{Adams:1981fr, |
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Author = {Adams, D.J. and Adams, E.M.}, |
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Date-Added = {2014-07-17 16:54:22 +0000}, |
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Date-Modified = {2014-07-17 17:01:16 +0000}, |
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Doi = {10.1080/00268978100100701}, |
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Journal = {Molecular Physics}, |
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Number = {4}, |
| 77 |
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Pages = {907-926}, |
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Title = {Static dielectric properties of the Stockmayer fluid from computer simulation}, |
| 79 |
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Volume = {42}, |
| 80 |
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Year = {1981}, |
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Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268978100100701}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268978100100701}} |
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@article{Adams:1980rt, |
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Author = {Adams, D.J.}, |
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Date-Added = {2014-07-17 16:53:50 +0000}, |
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Date-Modified = {2014-07-17 17:01:08 +0000}, |
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Doi = {10.1080/00268978000102261}, |
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Journal = {Molecular Physics}, |
| 90 |
> |
Number = {5}, |
| 91 |
> |
Pages = {1261-1271}, |
| 92 |
> |
Title = {Computer simulation of highly polar liquids: The hard sphere plus point dipole potential}, |
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> |
Volume = {40}, |
| 94 |
> |
Year = {1980}, |
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> |
Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268978000102261}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268978000102261}} |
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@article{Neumann:1983yq, |
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Author = {M. Neumann and O. Steinhauser}, |
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Date-Added = {2014-07-17 16:52:21 +0000}, |
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Date-Modified = {2014-07-17 17:00:52 +0000}, |
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Doi = {http://dx.doi.org/10.1016/0009-2614(83)80585-5}, |
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Issn = {0009-2614}, |
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Journal = {Chemical Physics Letters}, |
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Number = {4--5}, |
| 106 |
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Pages = {417 - 422}, |
| 107 |
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Title = {On the calculation of the dielectric constant using the Ewald-Kornfeld tensor}, |
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Volume = {95}, |
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Year = {1983}, |
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Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483805855}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(83)80585-5}} |
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@article{Price:1984fk, |
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Author = {Price, S.L. and Stone, A.J. and Alderton, M.}, |
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Language = {{English}}, |
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Number = {{15}}, |
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Number-Of-Cited-References = {{96}}, |
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Pages = {{155106}}, |
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Publisher = {{IOP PUBLISHING LTD}}, |
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Research-Areas = {{Physics}}, |
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Times-Cited = {{7}}, |
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Volume = {{22}}, |
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Web-Of-Science-Categories = {{Physics, Condensed Matter}}, |
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Year = {{2010}}, |
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Pages = {{155106}}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1088/0953-8984/22/15/155106}} |
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@article{ISI:000298664400012, |
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Language = {{English}}, |
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Number = {{12}}, |
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Number-Of-Cited-References = {{154}}, |
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Pages = {{e28637}}, |
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Publisher = {{PUBLIC LIBRARY SCIENCE}}, |
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Research-Areas = {{Life Sciences \& Biomedicine - Other Topics}}, |
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Times-Cited = {{0}}, |
| 339 |
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Volume = {{6}}, |
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Web-Of-Science-Categories = {{Biology}}, |
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Year = {{2011}}, |
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Pages = {{e28637}}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1371/journal.pone.0028637}} |
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@article{schnieders:124114, |
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Year = {2007}} |
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@article{Fennell:2006zl, |
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author = "Fennell, Christopher J. and Gezelter, J. Daniel", |
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title = "Is the {E}wald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", |
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journal = jcp, |
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year = "2006", |
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volume = "124", |
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number = "23", |
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< |
eid = 234104, |
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pages = "-", |
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url = "http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581", |
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doi = "http://dx.doi.org/10.1063/1.2206581" |
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} |
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Author = {Fennell, Christopher J. and Gezelter, J. Daniel}, |
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Doi = {http://dx.doi.org/10.1063/1.2206581}, |
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> |
Eid = 234104, |
| 693 |
> |
Journal = jcp, |
| 694 |
> |
Number = {23}, |
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> |
Pages = {-}, |
| 696 |
> |
Title = {Is the {E}wald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
| 697 |
> |
Url = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581}, |
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Volume = {124}, |
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> |
Year = {2006}, |
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Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581}, |
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}} |
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@article{Chen:2004du, |
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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.}, |
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Bdsk-Url-1 = {http://dx.doi.org/10.1073/pnas.0600282103}} |
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@article{Rodgers:2006nw, |
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title = {Attraction Between Like-Charged Walls: Short-Ranged Simulations Using Local Molecular Field Theory}, |
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author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.}, |
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< |
journal = {Phys. Rev. Lett.}, |
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< |
volume = {97}, |
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issue = {9}, |
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< |
pages = {097801}, |
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< |
numpages = {4}, |
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< |
year = {2006}, |
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< |
month = {Aug}, |
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< |
publisher = {American Physical Society}, |
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< |
doi = {10.1103/PhysRevLett.97.097801}, |
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url = {http://link.aps.org/doi/10.1103/PhysRevLett.97.097801} |
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< |
} |
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< |
|
| 739 |
> |
Author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.}, |
| 740 |
> |
Doi = {10.1103/PhysRevLett.97.097801}, |
| 741 |
> |
Issue = {9}, |
| 742 |
> |
Journal = {Phys. Rev. Lett.}, |
| 743 |
> |
Month = {Aug}, |
| 744 |
> |
Numpages = {4}, |
| 745 |
> |
Pages = {097801}, |
| 746 |
> |
Publisher = {American Physical Society}, |
| 747 |
> |
Title = {Attraction Between Like-Charged Walls: Short-Ranged Simulations Using Local Molecular Field Theory}, |
| 748 |
> |
Url = {http://link.aps.org/doi/10.1103/PhysRevLett.97.097801}, |
| 749 |
> |
Volume = {97}, |
| 750 |
> |
Year = {2006}, |
| 751 |
> |
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.97.097801}, |
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> |
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.97.097801}} |
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@article{Denesyuk:2008ez, |
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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.}, |
