Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties

Sose, Abhishek T.; Mohammadi, Esmat; Achari, Preeya F.; Deshmukh, Sanket A.

doi:10.1021/acs.jpcc.1c07313

Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties

Journal Article · 19 January 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c07313· OSTI ID:1981909

Sose, Abhishek T. ^[1]; Mohammadi, Esmat ^[1]; Achari, Preeya F. ^[1]; ^[1]

Department of Chemical Engineering, Virginia Tech, Blacksburg, Virginia 24061, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981909

Journal Information:: Journal of Physical Chemistry. C, Vol. 126, Issue 4; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (93)

Molybdenum disulfide and water interaction parameters Heiranian, Mohammad; Wu, Yanbin; Aluru, Narayana R. The Journal of Chemical Physics, Vol. 147, Issue 10 https://doi.org/10.1063/1.5001264	journal	September 2017
DNA Base Detection Using a Single-Layer MoS ₂ Farimani, Amir Barati; Min, Kyoungmin; Aluru, Narayana R. ACS Nano, Vol. 8, Issue 8 https://doi.org/10.1021/nn5029295	journal	July 2014
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Single-layer MoS2 nanopores as nanopower generators Feng, Jiandong; Graf, Michael; Liu, Ke Nature, Vol. 536, Issue 7615 https://doi.org/10.1038/nature18593	journal	July 2016
Solid Lubrication with MoS2: A Review Vazirisereshk, Mohammad R.; Martini, Ashlie; Strubbe, David A. Lubricants, Vol. 7, Issue 7 https://doi.org/10.3390/lubricants7070057	journal	July 2019
Water desalination with a single-layer MoS2 nanopore Heiranian, Mohammad; Farimani, Amir Barati; Aluru, Narayana R. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9616	journal	October 2015
Two-dimensional MoS2: Properties, preparation, and applications Li, Xiao; Zhu, Hongwei Journal of Materiomics, Vol. 1, Issue 1 https://doi.org/10.1016/j.jmat.2015.03.003	journal	March 2015
Graphene and MoS2 interacting with water: A comparison by ab initio calculations Levita, Giacomo; Restuccia, Paolo; Righi, M. C. Carbon, Vol. 107 https://doi.org/10.1016/j.carbon.2016.06.072	journal	October 2016
The Role of Water in Modifying Friction within MoS ₂ Sliding Interfaces Zhao, Xueying; Perry, Scott S. ACS Applied Materials & Interfaces, Vol. 2, Issue 5 https://doi.org/10.1021/am100090t	journal	April 2010
The effect of humidity on the friction and life of unbonded molybdenum disulphide films Pritchard, C.; Midgley, J. W. Wear, Vol. 13, Issue 1 https://doi.org/10.1016/0043-1648(69)90430-X	journal	January 1969
Thin films of fullerene-like MoS2 nanoparticles with ultra-low friction and wear Chhowalla, Manish; Amaratunga, Gehan A. J. Nature, Vol. 407, Issue 6801 https://doi.org/10.1038/35025020	journal	September 2000
Hysteresis in Single-Layer MoS ₂ Field Effect Transistors Late, Dattatray J.; Liu, Bin; Matte, H. S. S. Ramakrishna ACS Nano, Vol. 6, Issue 6 https://doi.org/10.1021/nn301572c	journal	May 2012
Influences of water molecules on the electronic properties of atomically thin molybdenum disulfide Zhang, Kang; Wang, Xingli; Sun, Leimeng Applied Physics Letters, Vol. 111, Issue 4 https://doi.org/10.1063/1.4996731	journal	July 2017
Wetting behavior of MoS 2 thin films Singh, Budhi; Ali, Nasir; Chakravorty, Anusmita Materials Research Express, Vol. 6, Issue 9 https://doi.org/10.1088/2053-1591/ab2e5a	journal	July 2019
Wetting of Mono and Few-Layered WS ₂ and MoS ₂ Films Supported on Si/SiO ₂ Substrates Chow, Philippe K.; Singh, Eklavya; Viana, Bartolomeu Cruz ACS Nano, Vol. 9, Issue 3 https://doi.org/10.1021/nn5072073	journal	February 2015
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy Al-Hamdani, Yasmine S.; Rossi, Mariana; Alfè, Dario The Journal of Chemical Physics, Vol. 147, Issue 4 https://doi.org/10.1063/1.4985878	journal	July 2017
Development of non-bonded interaction parameters between hexagonal boron-nitride and water Achari, Preeya F.; Bejagam, Karteek K.; Singh, Samrendra Computational Materials Science, Vol. 161 https://doi.org/10.1016/j.commatsci.2019.02.011	journal	April 2019
Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly( N -isopropylacrylamide) Oligomers through the LCST Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh The Journal of Physical Chemistry B, Vol. 116, Issue 9 https://doi.org/10.1021/jp210788u	journal	February 2012
Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S. Soft Matter, Vol. 10, Issue 23 https://doi.org/10.1039/c3sm53044b	journal	January 2014
Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS ₂ ) Kozbial, Andrew; Gong, Xiao; Liu, Haitao Langmuir, Vol. 31, Issue 30 https://doi.org/10.1021/acs.langmuir.5b02057	journal	July 2015
Dehydration of polymer chains initiates graphene folding in water Joshi, Soumil Y.; Singh, Samrendra; Bejagam, Karteek K. Carbon, Vol. 180 https://doi.org/10.1016/j.carbon.2021.05.009	journal	August 2021
A review of computational studies of bottlebrush polymers Mohammadi, Esmat; Joshi, Soumil Y.; Deshmukh, Sanket A. Computational Materials Science, Vol. 199 https://doi.org/10.1016/j.commatsci.2021.110720	journal	November 2021
Effects of Water Intercalation and Tribochemistry on MoS ₂ Lubricity: An Ab Initio Molecular Dynamics Investigation Levita, Giacomo; Righi, Maria C. ChemPhysChem, Vol. 18, Issue 11 https://doi.org/10.1002/cphc.201601143	journal	January 2017
Adsorption and Dissociation of H₂O on Monolayered MoS₂ Edges: Energetics and Mechanism from ab Initio Simulations Ghuman, Kulbir Kaur; Yadav, Shwetank; Singh, Chandra Veer The Journal of Physical Chemistry C, Vol. 119, Issue 12 https://doi.org/10.1021/jp510899m	journal	March 2015
Wettability and friction of water on a MoS ₂ nanosheet Luan, Binquan; Zhou, Ruhong Applied Physics Letters, Vol. 108, Issue 13 https://doi.org/10.1063/1.4944840	journal	March 2016
Nanoporous MoS₂ Membrane for Water Desalination: A Molecular Dynamics Study Oviroh, Peter Ozaveshe; Jen, Tien-Chien; Ren, Jianwei Langmuir, Vol. 37, Issue 23 https://doi.org/10.1021/acs.langmuir.1c00708	journal	May 2021
Molecular Simulation of MoS2 Exfoliation Zhou, Guoqing; Rajak, Pankaj; Susarla, Sandhya Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-35008-z	journal	November 2018
Multilayer Two-Dimensional Water Structure Confined in MoS ₂ Kwac, Kijeong; Kim, In; Pascal, Tod A. The Journal of Physical Chemistry C, Vol. 121, Issue 29 https://doi.org/10.1021/acs.jpcc.7b05153	journal	July 2017
Improving the performance of heavy metal separation from water using MoS2 membrane: Molecular dynamics simulation Azamat, Jafar; Khataee, Alireza Computational Materials Science, Vol. 137 https://doi.org/10.1016/j.commatsci.2017.05.043	journal	September 2017
Computational study on the efficiency of MoS 2 membrane for removing arsenic from contaminated water Azamat, Jafar; Khataee, Alireza; Sadikoglu, Fahreddin Journal of Molecular Liquids, Vol. 249 https://doi.org/10.1016/j.molliq.2017.11.001	journal	January 2018
Water transport through graphene and MoS ₂ nanopores Liu, Chunjiao; Jin, Yakang; Li, Zhigang Journal of Applied Physics, Vol. 126, Issue 2 https://doi.org/10.1063/1.5104309	journal	July 2019
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation Delhommelle, JÉRÔMe; MilliÉ, Philippe Molecular Physics, Vol. 99, Issue 8 https://doi.org/10.1080/00268970010020041	journal	April 2001
The effects of deviations from Lorentz–Berthelot rules on the properties of a simple mixture Boda, Dezső; Henderson, Douglas Molecular Physics, Vol. 106, Issue 20 https://doi.org/10.1080/00268970802471137	journal	October 2008
Exploring the Antisticking Properties of Solid Lubricant thin Films in Transfer Molding Zhang, Sam; Zeng, Xianting; Tang, Zhenggui International Journal of Modern Physics B, Vol. 16, Issue 06n07 https://doi.org/10.1142/S0217979202010890	journal	March 2002
Surface Energy Engineering for Tunable Wettability through Controlled Synthesis of MoS ₂ Gaur, Anand P. S.; Sahoo, Satyaprakash; Ahmadi, Majid Nano Letters, Vol. 14, Issue 8 https://doi.org/10.1021/nl501106v	journal	July 2014
Van der Waals Force Isolation of Monolayer MoS ₂ Gurarslan, Alper; Jiao, Shuping; Li, Tai-De Advanced Materials, Vol. 28, Issue 45 https://doi.org/10.1002/adma.201601581	journal	September 2016
Parametrization of Stillinger–Weber potential based on valence force field model: application to single-layer MoS ₂ and black phosphorus Jiang, Jin-Wu Nanotechnology, Vol. 26, Issue 31 https://doi.org/10.1088/0957-4484/26/31/315706	journal	July 2015
Molecular dynamics simulations of single-layer molybdenum disulphide (MoS ₂ ): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity Jiang, Jin-Wu; Park, Harold S.; Rabczuk, Timon Journal of Applied Physics, Vol. 114, Issue 6 https://doi.org/10.1063/1.4818414	journal	August 2013
A force-matching Stillinger-Weber potential for MoS ₂ : Parameterization and Fisher information theory based sensitivity analysis Wen, Mingjian; Shirodkar, Sharmila N.; Plecháč, Petr Journal of Applied Physics, Vol. 122, Issue 24 https://doi.org/10.1063/1.5007842	journal	December 2017
Bending response of single layer MoS ₂ Xiong, Si; Cao, Guoxin Nanotechnology, Vol. 27, Issue 10 https://doi.org/10.1088/0957-4484/27/10/105701	journal	February 2016
Thermal transport properties of MoS ₂ and MoSe ₂ monolayers Kandemir, Ali; Yapicioglu, Haluk; Kinaci, Alper Nanotechnology, Vol. 27, Issue 5 https://doi.org/10.1088/0957-4484/27/5/055703	journal	January 2016
The buckling of single-layer MoS ₂ under uniaxial compression Jiang, Jin Wu Nanotechnology, Vol. 25, Issue 35 https://doi.org/10.1088/0957-4484/25/35/355402	journal	August 2014
Mechanical properties of MoS ₂ /graphene heterostructures Jiang, Jin-Wu; Park, Harold S. Applied Physics Letters, Vol. 105, Issue 3 https://doi.org/10.1063/1.4891342	journal	July 2014
Deformation Mechanisms of Vertically Stacked WS ₂ /MoS ₂ Heterostructures: The Role of Interfaces Susarla, Sandhya; Manimunda, Praveena; Morais Jaques, Ygor ACS Nano, Vol. 12, Issue 4 https://doi.org/10.1021/acsnano.8b01786	journal	March 2018
The Spatial Structure in Liquid Water Kusalik, P. G.; Svishchev, I. M. Science, Vol. 265, Issue 5176 https://doi.org/10.1126/science.265.5176.1219	journal	August 1994
Flexible simple point-charge water model with improved liquid-state properties Wu, Yujie; Tepper, Harald L.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136877	journal	January 2006
Simple intramolecular model potentials for water Dang, Liem X.; Pettitt, B. Montgomery. The Journal of Physical Chemistry, Vol. 91, Issue 12 https://doi.org/10.1021/j100296a048	journal	June 1987
Parametrization of a reactive many-body potential for Mo–S systems Liang, Tao; Phillpot, Simon R.; Sinnott, Susan B. Physical Review B, Vol. 79, Issue 24 https://doi.org/10.1103/PhysRevB.79.245110	journal	June 2009
Erratum: Parametrization of a reactive many-body potential for Mo--S systems [Phys. Rev. B 79 , 245110 (2009)] Liang, Tao; Phillpot, Simon R.; Sinnott, Susan B. Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.199903	journal	May 2012
Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulfide (MoS ₂ ) Stewart, J. A.; Spearot, D. E. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 4 https://doi.org/10.1088/0965-0393/21/4/045003	journal	March 2013
Empirical chemical pseudopotential theory of molecular and metallic bonding Abell, G. C. Physical Review B, Vol. 31, Issue 10 https://doi.org/10.1103/PhysRevB.31.6184	journal	May 1985
New empirical approach for the structure and energy of covalent systems Tersoff, J. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevB.37.6991	journal	April 1988
Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Brenner, Donald W. Physical Review B, Vol. 46, Issue 3 https://doi.org/10.1103/PhysRevB.46.1948.2	journal	July 1992
ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS ₂ ) Ostadhossein, Alireza; Rahnamoun, Ali; Wang, Yuanxi The Journal of Physical Chemistry Letters, Vol. 8, Issue 3 https://doi.org/10.1021/acs.jpclett.6b02902	journal	January 2017
Computer simulation of local order in condensed phases of silicon Stillinger, Frank H.; Weber, Thomas A. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5262	journal	April 1985
A review of advancements in coarse-grained molecular dynamics simulations Joshi, Soumil Y.; Deshmukh, Sanket A. Molecular Simulation, Vol. 47, Issue 10-11 https://doi.org/10.1080/08927022.2020.1828583	journal	October 2020
PSO-Assisted Development of New Transferable Coarse-Grained Water Models Bejagam, Karteek K.; Singh, Samrendra; An, Yaxin The Journal of Physical Chemistry B, Vol. 122, Issue 6 https://doi.org/10.1021/acs.jpcb.7b10542	journal	February 2018
Development of New Transferable Coarse-Grained Models of Hydrocarbons An, Yaxin; Bejagam, Karteek K.; Deshmukh, Sanket A. The Journal of Physical Chemistry B, Vol. 122, Issue 28 https://doi.org/10.1021/acs.jpcb.8b03822	journal	June 2018
Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models An, Yaxin; Bejagam, Karteek K.; Deshmukh, Sanket A. The Journal of Physical Chemistry B, Vol. 123, Issue 4 https://doi.org/10.1021/acs.jpcb.8b07990	journal	January 2019
Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents An, Yaxin; Singh, Samrendra; Bejagam, Karteek K. Macromolecules, Vol. 52, Issue 13 https://doi.org/10.1021/acs.macromol.9b00615	journal	June 2019
Development of non-bonded interaction parameters between graphene and water using particle swarm optimization: Development of Non-Bonded Interaction Parameters Bejagam, Karteek K.; Singh, Samrendra; Deshmukh, Sanket A. Journal of Computational Chemistry, Vol. 39, Issue 12 https://doi.org/10.1002/jcc.25141	journal	December 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K Mark, Pekka; Nilsson, Lennart The Journal of Physical Chemistry A, Vol. 105, Issue 43 https://doi.org/10.1021/jp003020w	journal	November 2001
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
The Lennard-Jones potential: when (not) to use it Wang, Xipeng; Ramírez-Hinestrosa, Simón; Dobnikar, Jure Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP05445F	journal	January 2020
Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model Bejagam, Karteek K.; An, Yaxin; Singh, Samrendra The Journal of Physical Chemistry Letters, Vol. 9, Issue 22 https://doi.org/10.1021/acs.jpclett.8b02956	journal	October 2018
Machine-Learned Coarse-Grained Models Bejagam, Karteek K.; Singh, Samrendra; An, Yaxin The Journal of Physical Chemistry Letters, Vol. 9, Issue 16 https://doi.org/10.1021/acs.jpclett.8b01416	journal	July 2018
Drop size dependence of soil-water contact angle in relation to the droplet geometry and line tension Leelamanie, Dewpura A. L.; Karube, Jutaro Soil Science and Plant Nutrition, Vol. 58, Issue 6 https://doi.org/10.1080/00380768.2012.745798	journal	December 2012
Direct and accurate measurement of size dependent wetting behaviors for sessile water droplets Park, Jimin; Han, Hyung-Seop; Kim, Yu-Chan Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep18150	journal	December 2015
The effect of drop size on contact angle Good, Robert J.; Koo, M. N. Journal of Colloid and Interface Science, Vol. 71, Issue 2 https://doi.org/10.1016/0021-9797(79)90239-X	journal	September 1979
Effect of contact deformations on the adhesion of particles Derjaguin, B. V.; Muller, V. M.; Toporov, Yu. P. Journal of Colloid and Interface Science, Vol. 53, Issue 2 https://doi.org/10.1016/0021-9797(75)90018-1	journal	November 1975
Non-slipping adhesive contact of a rigid cylinder on an elastic power-law graded half-space Jin, Fan; Guo, Xu International Journal of Solids and Structures, Vol. 47, Issue 11-12 https://doi.org/10.1016/j.ijsolstr.2010.02.010	journal	June 2010
Low Cost and Lithography-free Stamp fabrication for Microcontact Printing Khadpekar, Akshada J.; Khan, Moin; Sose, Abhishek Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-018-36521-x	journal	January 2019
III. An essay on the cohesion of fluids Young, Thomas Philosophical Transactions of the Royal Society of London, Vol. 95, p. 65-87 https://doi.org/10.1098/rstl.1805.0005	journal	January 1805
Line tension approaching a first-order wetting transition: Experimental results from contact angle measurements Wang, J. Y.; Betelu, S.; Law, B. M. Physical Review E, Vol. 63, Issue 3 https://doi.org/10.1103/PhysRevE.63.031601	journal	February 2001
On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes Werder, T.; Walther, J. H.; Jaffe, R. L. The Journal of Physical Chemistry B, Vol. 112, Issue 44 https://doi.org/10.1021/jp8083106	journal	November 2008
Surface tension of the most popular models of water by using the test-area simulation method Vega, C.; de Miguel, E. The Journal of Chemical Physics, Vol. 126, Issue 15 https://doi.org/10.1063/1.2715577	journal	April 2007
Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models Yuet, Pak K.; Blankschtein, Daniel The Journal of Physical Chemistry B, Vol. 114, Issue 43 https://doi.org/10.1021/jp1067022	journal	November 2010
Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation Essafri, Ilham; Le breton, Jean-Christophe; Saint-Jalmes, Arnaud Molecular Simulation, Vol. 45, Issue 4-5 https://doi.org/10.1080/08927022.2018.1502427	journal	July 2018
The impact of line tension on the contact angle of nanodroplets Peng, Hong; Birkett, Greg R.; Nguyen, Anh V. Molecular Simulation, Vol. 40, Issue 12 https://doi.org/10.1080/08927022.2013.828210	journal	September 2013
Impact of Negative Line Tension on the Shape of Nanometer-Size Sessile Droplets Berg, John K.; Weber, Constans M.; Riegler, Hans Physical Review Letters, Vol. 105, Issue 7 https://doi.org/10.1103/PhysRevLett.105.076103	journal	August 2010
Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study Dutta, Ravi C.; Khan, Sandip; Singh, Jayant K. Fluid Phase Equilibria, Vol. 302, Issue 1-2 https://doi.org/10.1016/j.fluid.2010.07.006	journal	March 2011
Modelling drug adsorption in metal–organic frameworks: the role of solvent Sose, Abhishek T.; Cornell, Hannah D.; Gibbons, Bradley J. RSC Advances, Vol. 11, Issue 28 https://doi.org/10.1039/D1RA01746B	journal	January 2021
Gold Dispersion and Activation on the Basal Plane of Single-Layer MoS ₂ Merida, Cindy S.; Le, Duy; Echeverria, Elena M. The Journal of Physical Chemistry C, Vol. 122, Issue 1 https://doi.org/10.1021/acs.jpcc.7b07632	journal	December 2017
Substrate mediated electronic and excitonic reconstruction in a MoS₂ monolayer Yang, Yulin; Song, Tingting; Zhang, Xiaoman Journal of Materials Chemistry C, Vol. 8, Issue 34 https://doi.org/10.1039/C9TC05881H	journal	January 2020
Abnormal Properties of Low‐Dimensional Confined Water Wang, Dianyu; Tian, Ye; Jiang, Lei Small, Vol. 17, Issue 31 https://doi.org/10.1002/smll.202100788	journal	June 2021
Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field Yue, Qu; Shao, Zhengzheng; Chang, Shengli Nanoscale Research Letters, Vol. 8, Issue 1 https://doi.org/10.1186/1556-276X-8-425	journal	January 2013
Gas adsorption on MoS ₂ /WS ₂ in-plane heterojunctions and the I–V response: a first principles study Sun, Jie; Lin, Na; Ren, Hao RSC Advances, Vol. 6, Issue 21 https://doi.org/10.1039/C5RA24592C	journal	January 2016
Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements Leroy, Frédéric The Journal of Chemical Physics, Vol. 145, Issue 16 https://doi.org/10.1063/1.4966215	journal	October 2016
Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD Giorgino, Toni Computer Physics Communications, Vol. 185, Issue 1 https://doi.org/10.1016/j.cpc.2013.08.022	journal	January 2014
Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes Martí, J.; Gordillo, M. C. Physical Review B, Vol. 63, Issue 16 https://doi.org/10.1103/PhysRevB.63.165430	journal	April 2001
Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet Rana, Malay Kumar; Chandra, Amalendu The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4804300	journal	May 2013
Structural study of supercritical water. I. Nuclear magnetic resonance spectroscopy Matubayasi, Nobuyuki; Wakai, Chihiro; Nakahara, Masaru The Journal of Chemical Physics, Vol. 107, Issue 21 https://doi.org/10.1063/1.475205	journal	December 1997

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