Parameterization of Molybdenum Disulfide Interacting with Water Using the Free Energy Perturbation Method

The Journal of Physical Chemistry. B
Leili ZhangRuhong Zhou

Abstract

Water contact angles (WCA) are often used to parametrize force field parameters of novel 2D nanomaterials, such as molybdenum disulfide (MoS2), which has emerged as a promising nanomaterial in many biomedical applications due to its unique and impressive properties. However, there is a wide range of water-MoS2 contact angles in the literature depending on the aging process on the surface of a MoS2 nanosheet and/or substrate material. In this study, we revisit and optimize existing parameters for the basal plane of MoS2 with two popular water models, TIP3P and SPC/E, using the wide range of WCAs from various experiments. We develop and deploy the free energy perturbation method for parametrizing MoS2 with experimentally determined WCAs for both fresh and aged surfaces. Energy decomposition analysis on the simulation trajectories reveals that MoS2-water interaction is dominated by van der Waals interaction, which mainly comes from the top layer of MoS2. We conclude that to describe both fresh and aged MoS2 surfaces it is convenient to only adjust the Lennard-Jones parameter εS (the depth of the potential well of a sulfur atom), which displays a surprisingly linear correlation with WCAs.

References

Jul 13, 2005·The Journal of Chemical Physics·J L F AbascalC Vega
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Jan 6, 2006·The Journal of Chemical Physics·J L F Abascal, C Vega
Apr 28, 2007·The Journal of Chemical Physics·C Vega, E de Miguel
Aug 26, 1994·Science·P G Kusalik, I M Svishchev
Apr 16, 2009·The Journal of Physical Chemistry. B·Ruhong ZhouAjay K Royyuru
Feb 1, 2011·Nature Nanotechnology·B RadisavljevicA Kis
Sep 10, 2011·ACS Nano·Subhamoy GhatakArindam Ghosh
Sep 16, 2011·Journal of Computational Chemistry·Jennifer L Knight, Charles L Brooks
Nov 1, 2011·Nano Letters·Goki EdaManish Chhowalla
Apr 11, 2013·Journal of the American Chemical Society·Changfeng ZhuHua Zhang
Jul 17, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Fereshte TaherianNico F A van der Vegt
Feb 20, 2014·Proceedings of the National Academy of Sciences of the United States of America·Guillaume StirnemannBruce J Berne
Mar 5, 2014·ACS Nano·Deblina SarkarKaustav Banerjee
Jul 22, 2014·Nanoscale·Xi YangMingsheng Xu
Mar 13, 2015·The Journal of Physical Chemistry. B·Stefano PianaDavid E Shaw
Jun 5, 2015·Scientific Reports·Zonglin GuRuhong Zhou
Jul 15, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Frédéric Leroy, Florian Müller-Plathe
Jul 15, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Andrew KozbialLei Li
Jul 21, 2015·Journal of Chemical Theory and Computation·Michael J RobertsonWilliam L Jorgensen
Nov 18, 2015·Journal of Chemical Theory and Computation·James A MaierCarlos Simmerling
Mar 13, 2012·Journal of Chemical Theory and Computation·Lianqing Zheng, Wei Yang
May 11, 2010·Journal of Chemical Theory and Computation·Devleena ShivakumarWoody Sherman
Jan 9, 2016·Chemical Society Reviews·Aziz GhoufiDominic J Tildesley
Oct 1, 2016·Advanced Materials·Alper GurarslanLinyou Cao
Nov 8, 2016·Nature Methods·Jing HuangAlexander D MacKerell
Jul 6, 2017·Accounts of Chemical Research·Robert AbelRichard A Friesner
Sep 17, 2017·The Journal of Chemical Physics·Mohammad HeiranianNarayana R Aluru
Jan 10, 2018·The Journal of Physical Chemistry. B·Shulin ZhuangRuhong Zhou
Feb 22, 2018·Scientific Reports·Sibel CetinelCarlo Montemagno

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Citations

Jul 13, 2021·Frontiers in Chemistry·Rui YeDong Zhang
Nov 19, 2021·Journal of Chemical Theory and Computation·David R BellGuojing Cong

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