Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems

Journal of Chemical Theory and Computation
Jaehyeok Jin, Gregory A Voth

Abstract

Interfacial systems are fundamentally important in many processes. However, constructing coarse-grained (CG) models for such systems is a significant challenge due to their inhomogeneous nature. This problem is made worse due to the generally nontransferable nature of the interactions in CG models across different phases. In this paper, we address these challenges by systematically constructing ultra-coarse-grained (UCG) models for interfaces, in which the CG sites are allowed to have internal states. We find that a multiscale coarse-grained (MS-CG) representation of a single CG site model fails to identify the directionality of a molecule and is unable to reproduce the correct phase coexistence for aspherical molecules. In contrast with conventional MS-CG models, the UCG methodology allows chemical and environmental changes to be captured by modulating the interactions between internal states. In this work, we design the internal states to depend on local particle density to distinguish different phases in liquid/vapor or liquid/liquid interfaces. These UCG models are able to capture phase coexistence and recapitulate structures, notably at state points in which the MS-CG method yields poor results. Interestingly, effective pa...Continue Reading

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Citations

Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Thomas D PotterMark R Wilson
Mar 11, 2020·Physical Chemistry Chemical Physics : PCCP·Zhefu Li, Gregory A Voth
Aug 3, 2018·The Journal of Chemical Physics·Yining HanGregory A Voth
Apr 22, 2019·The Journal of Chemical Physics·Jaehyeok JinGregory A Voth
Dec 10, 2020·The Journal of Chemical Physics·Joseph F Rudzinski, Tristan Bereau
Dec 16, 2020·The Journal of Chemical Physics·Michael DeLyser, W G Noid
Sep 27, 2018·Biophysical Journal·Harshwardhan H KatkarGregory A Voth
Mar 5, 2021·Frontiers in Molecular Biosciences·Jinyin ZhaFei Xia
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
Apr 13, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Fabian BerressemArash Nikoubashman
Jun 3, 2021·International Journal of Molecular Sciences·Xiaoyong Cao, Pu Tian
Jun 19, 2021·The Journal of Physical Chemistry. B·Siyoung Kim, Gregory A Voth
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
Oct 26, 2018·Journal of Chemical Theory and Computation·Jaehyeok JinGregory A Voth
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
Sep 3, 2021·Journal of Chemical Theory and Computation·Thomas D PotterMark A Miller

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