Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy

The Journal of Physical Chemistry. B
Tanmoy Sanyal, M Scott Shell

Abstract

Bottom-up coarse-grained (CG) models are now regularly pursued to enable large length and time scale molecular simulations of complex, often macromolecular systems. However, predicting fluid phase equilibria using such models remains fundamentally challenging. A major problem stems from the typically low transferability of CG models beyond the densities and/or compositions at which they are parametrized, which is necessary if they are to describe distinct structural and thermodynamic properties unique to each phase. CG model transferability is compounded by the representation of the inherently multibody coarse interactions using pair potentials that neglect higher order effects. Here, we propose to construct transferable single site CG models of liquid mixtures by supplementing traditional CG pair interactions with local density potentials, which constitute a computationally inexpensive mean-field approach to describe many-body effects, in that site energies are modulated by the local solution environment. To illustrate the approach, we use intra- and interspecies local density potentials to develop CG models of benzene-water solutions that show impressive transferability in structural metrics (pair correlation functions, densi...Continue Reading

References

Apr 1, 1995·Protein Science : a Publication of the Protein Society·K A DillH S Chan
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Apr 1, 1993·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·F H Stillinger, T Head-Gordon
Oct 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·A P Lyubartsev, A Laaksonen
Dec 5, 1988·Physical Review Letters·A M Ferrenberg, R H Swendsen
Sep 18, 1989·Physical Review Letters·A M Ferrenberg, R H Swendsen
Jul 13, 2000·Protein Science : a Publication of the Protein Society·C CzaplewskiH A Scheraga
Apr 1, 1992·Proceedings of the National Academy of Sciences of the United States of America·L R Pratt, A Pohorille
Jan 1, 1990·Journal of the American Chemical Society·A Pohorille, L R Pratt
Aug 20, 2003·Journal of Computational Chemistry·Dirk ReithFlorian Müller-Plathe
Mar 12, 2004·Annual Review of Physical Chemistry·J J de PabloF A Escobedo
Jul 21, 2004·Journal of Computational Chemistry·Chris OostenbrinkWilfred F van Gunsteren
Oct 31, 2006·Journal of Structural Biology·Amy Y ShihKlaus Schulten
Apr 21, 2007·The Journal of Chemical Physics·Margaret E JohnsonArd A Louis
Feb 1, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Zhenyu YanH Eugene Stanley
Apr 25, 2008·The Journal of Chemical Physics·Erik C Allen, Gregory C Rutledge
Oct 30, 2008·The Journal of Physical Chemistry. B·Valeria Molinero, Emily B Moore
Dec 3, 2008·The Journal of Chemical Physics·M Scott Shell
Jan 29, 2009·The Journal of Chemical Physics·Erik C Allen, Gregory C Rutledge
Feb 10, 2009·The European Physical Journal. E, Soft Matter·Han WangKurt Kremer
Mar 13, 2009·Physical Chemistry Chemical Physics : PCCP·Aviel Chaimovich, M Scott Shell
Jun 3, 2009·The Journal of Chemical Physics·Erik C Allen, Gregory C Rutledge
Nov 1, 1947·The Journal of Physical and Colloid Chemistry·H L CUPPLES
May 6, 2010·The Journal of Chemical Physics·Avisek Das, Hans C Andersen
May 6, 2010·The Journal of Chemical Physics·Luca LariniGregory A Voth
Jun 17, 2010·The Journal of Physical Chemistry. B·Yanting Wang, Gregory A Voth
Sep 28, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Aviel Chaimovich, M Scott Shell
Jan 27, 2012·The Journal of Physical Chemistry. B·Jocelyn M RodgersBerend Smit
Feb 4, 2012·The Journal of Physical Chemistry. B·Scott P Carmichael, M Scott Shell
Nov 7, 2012·The Journal of Chemical Physics·Chia-Chun FuL Gary Leal
Sep 14, 2013·The Journal of Chemical Physics·W G Noid
Oct 30, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Aviel Chaimovich, M Scott Shell
Jan 17, 2013·The Journal of Physical Chemistry Letters·Peter KrügerJean-Marc Simon
Nov 19, 2015·Journal of Chemical Theory and Computation·Joseph F Rudzinski, William G Noid
Mar 12, 2013·Journal of Chemical Theory and Computation·Pritam Ganguly, Nico F A van der Vegt
Dec 10, 2013·Journal of Chemical Theory and Computation·Pritam Ganguly, Nico F A van der Vegt
May 8, 2012·Journal of Chemical Theory and Computation·Pritam GangulyNico F A van der Vegt
Aug 10, 2010·Journal of Chemical Theory and Computation·Alessandra VillaNico F A van der Vegt
Jan 1, 2008·Journal of Chemical Theory and Computation·Berk Hess
Mar 1, 2008·Journal of Chemical Theory and Computation·Berk HessErik Lindahl
Jul 1, 2005·Journal of Chemical Theory and Computation·Pim Schravendijk, Nico F A van der Vegt

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Citations

Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Thomas D PotterMark R Wilson
Dec 16, 2019·The Journal of Chemical Physics·Michael R DeLyser, W G Noid
Apr 4, 2020·The Journal of Chemical Physics·Nobahar ShahidiManolis Doxastakis
Jan 5, 2019·Physical Review Letters·Tristan Bereau, Joseph F Rudzinski
Aug 17, 2020·Physical Review. E·Peter Vanya, James A Elliott
Jun 20, 2019·Physical Review. E·David Rosenberger, Nico F A van der Vegt
Jan 12, 2021·Journal of Chemical Theory and Computation·Peter T LakeMartin McCullagh
Dec 16, 2020·The Journal of Chemical Physics·Michael DeLyser, W G Noid
Dec 10, 2020·The Journal of Chemical Physics·Joseph F Rudzinski, Tristan Bereau
Mar 1, 2021·The Journal of Chemical Physics·Yining HanGregory A Voth
Dec 7, 2018·Current Opinion in Structural Biology·Alexander J Pak, Gregory A Voth
Feb 17, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Joseph F RudzinskiMichael Vogel
Apr 18, 2019·Journal of Chemical Theory and Computation·David RosenbergerNico F A van der Vegt
Sep 26, 2020·Journal of Chemical Theory and Computation·Jaehyeok JinGregory A Voth
Jan 12, 2019·Journal of Chemical Theory and Computation·Gregor Deichmann, Nico F A van der Vegt
Feb 1, 2019·Journal of Chemical Theory and Computation·Alexander J PakGregory A Voth
Jul 16, 2020·Journal of Chemical Information and Modeling·Peiyuan GaoAlexandre M Tartakovsky
Jul 19, 2019·The Journal of Physical Chemistry Letters·Jaehyeok JinGregory A Voth
Dec 20, 2018·The Journal of Physical Chemistry. B·Gregor DeichmannNico F A van der Vegt
Aug 29, 2019·ACS Omega·Kévin KempferPatrice Malfreyt
Sep 3, 2021·Journal of Chemical Theory and Computation·Thomas D PotterMark A Miller
Dec 24, 2021·Physical Chemistry Chemical Physics : PCCP·Akash BanerjeeMeenakshi Dutt

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