Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics

The Journal of Physical Chemistry. B
Vitalie BoţanRoland Faller

Abstract

The polymer poly(N-isopropylacrylamide) (PNIPAM) is studied using a novel combination of multiscale modeling methodologies. We develop an iterative Boltzmann inversion potential of concentrated PNIPAM solutions and combine it with lattice Boltzmann as a Navier-Stokes equation solver for the solvent. We study in detail the influence of the methodology on statics and dynamics of the system. The combination is successful and significantly simpler and faster than other mapping techniques for polymer solution while keeping the correct hydrodynamics. The model can semiquantitatively describe the correct phase behavior and polymer dynamics.

References

May 1, 1997·Biophysical Journal·D van der Spoel, H J Berendsen
Aug 20, 2003·Journal of Computational Chemistry·Dirk ReithFlorian Müller-Plathe
Dec 20, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Thomas SoddemannKurt Kremer
Jul 21, 2004·Journal of Computational Chemistry·Chris OostenbrinkWilfred F van Gunsteren
Feb 24, 2005·Chemical Society Reviews·Carolina de Las Heras AlarconCameron Alexander
Apr 20, 2005·The Journal of Chemical Physics·O Berk UstaJason E Butler
Nov 28, 2006·Advanced Drug Delivery Reviews·Dirk Schmaljohann
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
Mar 6, 2009·The Journal of Physical Chemistry. B·Zeeshan AhmedSanford A Asher
Nov 26, 2010·The Journal of Physical Chemistry. B·Hongbo DuXianghong Qian
Sep 26, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Aashish JainJ Ravi Prakash
Feb 11, 2015·The Journal of Physical Chemistry. B·Lauren J AbbottMark J Stevens
Jul 21, 2015·PloS One·S Y MashayakChristoph Junghans
Dec 8, 2009·Journal of Chemical Theory and Computation·Victor RühleDenis Andrienko
Feb 9, 2010·Journal of Chemical Theory and Computation·David M HuangAdam J Moulé
Jan 3, 2016·The Journal of Chemical Physics·Lauren J Abbott, Mark J Stevens
Mar 19, 2016·The Journal of Physical Chemistry. B·Vitalie BotanKai Leonhard
Dec 16, 2016·The Journal of Physical Chemistry. B·Yunwon KangJun Soo Kim
Jan 23, 2017·The Journal of Chemical Physics·Tiago E de OliveiraPaulo A Netz
May 22, 2017·The Journal of Chemical Physics·Irene Adroher-BenítezGerardo Odriozola

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Citations

Aug 4, 2020·Physical Chemistry Chemical Physics : PCCP·H A Pérez-Ramírez, G Odriozola
Oct 30, 2018·The Journal of Physical Chemistry Letters·Karteek K BejagamSanket A Deshmukh

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