Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids

Journal of Chemical Theory and Computation
Alireza MoradzadehN R Aluru

Abstract

We develop coarse-grained force fields (CGFFs) for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids. To obtain CGFF parameters, we employ a systematic coarse-graining approach based on the relative entropy (RE) method to reproduce not only the structure but also the thermodynamic properties of the reference all-atom molecular model. Our systematic coarse-graining approach adds a constraint to the RE minimization using the Lagrange multiplier method in order to reproduce thermodynamic properties such as pressure. The Boltzmann inversion technique is used to obtain the bonded interactions, and the non-bonded and long-range electrostatic interactions are obtained using the constrained relative entropy method. The structure and pressure obtained from the coarse-grained (CG) models for different alkyl chain lengths are in agreement with the all-atom molecular dynamics simulations at different thermodynamic states. We also find that the dynamical properties, such as diffusion, of the CG model preserve the faster dynamics of bulky cation compared to the anion. The methodology developed here for reproduction of thermodynamic properties and treatment of long-range Coulombic interactions is a...Continue Reading

References

Oct 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·A P Lyubartsev, A Laaksonen
Feb 7, 2002·Journal of the American Chemical Society·Eleanor D BatesJames H Davis
Aug 29, 2002·Nature Structural Biology·Martin Karplus, J Andrew McCammon
Aug 20, 2003·Journal of Computational Chemistry·Dirk ReithFlorian Müller-Plathe
Sep 1, 2005·Journal of the American Chemical Society·Yanting Wang, Gregory A Voth
Feb 24, 2006·The Journal of Physical Chemistry. B·Yanting WangGregory A Voth
Jul 21, 2006·The Journal of Physical Chemistry. B·Sergei Izvekov, Gregory A Voth
Aug 4, 2006·The Journal of Physical Chemistry. B·Qiang ShiGregory A Voth
Dec 3, 2008·The Journal of Chemical Physics·M Scott Shell
Feb 10, 2009·The European Physical Journal. E, Soft Matter·Han WangKurt Kremer
Jun 12, 2010·The Journal of Physical Chemistry. B·Durba RoyMark Maroncelli
Sep 16, 2010·The Journal of Physical Chemistry. B·Durba Roy, Mark Maroncelli
Sep 28, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Aviel Chaimovich, M Scott Shell
Mar 10, 2011·The Journal of Chemical Physics·Aviel Chaimovich, M Scott Shell
Apr 21, 2012·The Journal of Physical Chemistry. B·Durba Roy, Mark Maroncelli
Apr 19, 2013·Physical Chemistry Chemical Physics : PCCP·Yong-Lei WangAatto Laaksonen
May 30, 2013·Proceedings of the National Academy of Sciences of the United States of America·Matthew A GebbieJacob N Israelachvili
Aug 30, 2013·Physical Chemistry Chemical Physics : PCCP·Céline MerletMathieu Salanne
Mar 22, 2014·Nature Materials·Svyatoslav KondratAlexei A Kornyshev
Apr 10, 2014·The Journal of Chemical Physics·Sébastien TrémentBernard Rousseau
Oct 21, 2014·Journal of Chemical Theory and Computation·Anand Srivastava, Gregory A Voth
Jun 2, 2015·Chemical Reviews·Robert HayesRob Atkin
Jun 4, 2015·Proceedings of the National Academy of Sciences of the United States of America·Matthew A GebbieJacob N Israelachvili
Jul 21, 2015·PloS One·S Y MashayakChristoph Junghans
Aug 6, 2015·The Journal of Physical Chemistry. B·Juan C AraqueClaudio J Margulis
Aug 12, 2015·The Journal of Physical Chemistry Letters·Yong Zhang, Edward J Maginn
Jun 5, 2014·The Journal of Physical Chemistry Letters·Eudes Eterno Fileti, Vitaly V Chaban
Aug 19, 2015·Physical Chemistry Chemical Physics : PCCP·Nicolas VoeltzelLaurent Joly
Sep 16, 2015·Journal of the American Chemical Society·Clarisse PeanMathieu Salanne
Aug 13, 2013·Journal of Chemical Theory and Computation·Enrico SpigaMatteo Dal Peraro
Mar 13, 2012·Journal of Chemical Theory and Computation·Guang FengPeter T Cummings
Jun 14, 2011·Journal of Chemical Theory and Computation·Jia-Wei ShenChristine Peter
Oct 11, 2011·Journal of Chemical Theory and Computation·Katharina WendlerLuigi Delle Site
Dec 8, 2009·Journal of Chemical Theory and Computation·Victor RühleDenis Andrienko
Sep 11, 2012·Journal of Chemical Theory and Computation·Ana C F MendonçaAgílio A H Pádua
Apr 14, 2009·Journal of Chemical Theory and Computation·Yanting WangGregory A Voth
May 1, 2006·Journal of Chemical Theory and Computation·Sergei Izvekov, Gregory A Voth
Dec 8, 2015·The Journal of Physical Chemistry Letters·Yadong HeBobby G Sumpter
Jan 2, 2016·The Journal of Physical Chemistry Letters·Jenel Vatamanu, Dmitry Bedrov
Jan 2, 2016·The Journal of Physical Chemistry Letters·O Y FajardoMichael Urbakh
Apr 5, 2016·Chemical Communications : Chem Comm·Kun DongJianji Wang

❮ Previous
Next ❯

Citations

Jun 20, 2019·Physical Review. E·David Rosenberger, Nico F A van der Vegt
Oct 22, 2020·Physical Chemistry Chemical Physics : PCCP·Majid Moosavi, Zahra Ostadsharif Memar
Nov 4, 2020·The Journal of Chemical Physics·Jurgis RuzaRafael Gómez-Bombarelli
Mar 1, 2021·The Journal of Chemical Physics·Marvin P BernhardtNico F A van der Vegt
Feb 13, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sebastian KlothMichael Vogel
Feb 17, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Joseph F RudzinskiMichael Vogel
Jul 10, 2021·The Journal of Chemical Physics·A Moradzadeh, N R Aluru
Apr 18, 2019·Journal of Chemical Theory and Computation·David RosenbergerNico F A van der Vegt
Nov 19, 2019·The Journal of Physical Chemistry Letters·Alireza Moradzadeh, Narayana R Aluru
Mar 2, 2019·The Journal of Physical Chemistry Letters·Alireza Moradzadeh, Narayana R Aluru
Aug 24, 2021·Journal of Controlled Release : Official Journal of the Controlled Release Society·Xiying WuJianping Qi

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

The Journal of Physical Chemistry. B
Yanting WangGregory A Voth
Journal of Chemical Theory and Computation
Jörg Sauter, Andrea Grafmüller
The Journal of Physical Chemistry. B
Pu LiuGregory A Voth
© 2022 Meta ULC. All rights reserved