Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models
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Abstract
The underlying principle of surface wettability has obtained great attentions for the development of novel functional surfaces. Molecular dynamics simulations has been widely utilized to obtain molecular-level details of surface wettability that is commonly quantified in term of contact angle of a liquid droplet on the surface. In this work, the sensitivity of contact angle calculation at various degrees of surface hydrophilicity to the adopted potential models of water: SPC/E, TIP4P, and TIP5P, is investigated. The simulation cell consists of a water droplet on a structureless surface whose hydrophilicity is modified by introducing a scaling factor to the water-surface interaction parameter. The simulation shows that the differences in contact angle described by the potential models are systematic and become more visible with the increase of the surface hydrophilicity. An alternative method to compute a contact angle based on the height of center-of-mass of the droplet is also evaluated, and the resulting contact angles are generally larger than those determined from the liquid-gas interfacial line.
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References
M. Liu, S. Wang and L. Jiang, Nature-inspired superwettability systems, Nature Reviews Materials, 2017, 2, 17036.
Y. Zheng, H. Bai, Z. Huang, X. Tian, F.-Q. Nie, Y. Zhao, J. Zhai and L. Jiang, Directional water collection on wetted spider silk, Nature, 2010, 463, 640–643.
A. R. Parker and C. R. Lawrence, Water capture by a desert beetle, Nature, 2001, 414, 33–34.
J. Iturri, L. Xue, M. Kappl, L. García-Fernández, W. J. P. Barnes, H.-J. Butt and A. del Campo, Torrent Frog-Inspired Adhesives: Attachment to Flooded Surfaces, Advanced Func- tional Materials, 2015, 25, 1499–1505.
Y. Huang, Y. Hu, C. Zhu, F. Zhang, H. Li, X. Lu and S. Meng, Long-Lived Multifunctional Superhydrophobic Heterostructure Via Molecular Self-Supply, Advanced Materials Interfaces, 2016, 3, 1500727.
H. Bellanger, T. Darmanin, E. Taffin de Givenchy and F. Guittard, Chemical and Physical Pathways for the Preparation of Superoleophobic Surfaces and Related Wetting Theories, Chemical Reviews, 2014, 114, 2694–2716.
R. Blossey, Self-cleaning surfaces - Virtual realities, Nature Materials, 2003, 2, 301–306.
E. Vazirinasab, R. Jafari and G. Momen, Application of super-hydrophobic coatings as a corrosion barrier: A review, Surface and Coatings Technology, 2018, 341, 40–56.
Y. Taga, Recent progress in coating technology for surface modification of automotive glass, Journal of Non-Crystalline Solids, 1997, 218, 335–341.
J. Yong, J. Huo, F. Chen, Q. Yang and X. Hou, Oil/water separation based on natural materials with super-wettability: re- cent advances, Physical Chemistry Chemical Physics, 2018, 20, 25140–25163.
M. Lampin, R. Warocquier-Clerout, C. Legris, M. Degrange and M. F. Sigot-Luizard, Correlation between substratum roughness and wettability, cell adhesion, and cell migration, Journal of Biomedical Materials Research, 1997, 36, 99–108.
K. Ichimura, Light-Driven Motion of Liquids on a Photoresponsive Surface, Science, 2000, 288, 1624–1626.
J. Lahann, A Reversibly Switching Surface, Science, 2003, 299, 371–374.
M.Brehm,J.M.Scheiger,A.WelleandP.A.Levkin,Reversible Surface Wettability by Silanization, Advanced Materials Interfaces, 2020, 7, 1–8.
M. Voué and J. De Coninck, Spreading and wetting at the mi- croscopic scale: Recent developments and perspectives, Acta Materialia, 2000, 48, 4405–4417.
D. Brutin and V. Starov, Recent advances in droplet wetting and evaporation, Chemical Society Reviews, 2018, 47, 558–585.
Y. Gao, C. Zhu, C. Zuhlke, D. Alexander, J. S. Francisco and X. C. Zeng, Turning a superhydrophilic surface weakly hydrophilic: Topological wetting states, Journal of the American Chemical Society, 2020, 142, 18491–18502.
V. Khosravi, S. M. Mahmood, D. Zivar and H. Sharifigaliuk, Investigating the applicability of molecular dynamics simulation for estimating the wettability of sandstone hydrocarbon formations, ACS Omega, 2020, 5, 22852–22860.
A. Silvestri, E. Ataman, A. Budi, S. L. Stipp, J. D. Gale and P. Raiteri, Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects, Langmuir, 2019, 35, 16669–16678.
F. Ghalami, T. Sedghamiz, E. Sedghamiz, F. Khashei and E. Zahedi, Molecular Dynamics Simulation of Wetting and Interfacial Properties of Multicationic Ionic Liquid Nanodroplets on Boron Nitride Monolayers: A Comparative Approach, Journal of Physical Chemistry C, 2019, 123, 13551–13560.
S. Gim, H. K. Lim and H. Kim, Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atom- istic Level, Journal of Physical Chemistry Letters, 2018, 9, 1750–1758.
M. Khalkhali, H. Zhang and Q. Liu, Effects of Thickness and Adsorption of Airborne Hydrocarbons on Wetting Properties of MoS2: An Atomistic Simulation Study, Journal of Physical Chemistry C, 2018, 122, 6737–6747.
S. W. Hung and J. Shiomi, Dynamic Wetting of Nanodroplets on Smooth and Patterned Graphene-Coated Surface, Journal of Physical Chemistry C, 2018, 122, 8423–8429.
S. Gao, Q. Liao, W. Liu and Z. Liu, Effects of Solid Fraction on Droplet Wetting and Vapor Condensation: A Molecular Dy- namic Simulation Study, Langmuir, 2017, 33, 12379–12388. S. Malali and M. Foroutan, Study of Wetting Behavior of 25 BMIM+/PF6- Ionic Liquid on TiO2 (110) Surface by Molecular Dynamics Simulation, Journal of Physical Chemistry C, 2017, 121, 11226–11233.
M. Khalkhali, N. Kazemi, H. Zhang and Q. Liu, Wetting at the nanoscale: A molecular dynamics study, Journal of Chemical Physics, 2017, 146, 1–12.
L. Hakim, W. Dita Saputri and S. M. Ulfa, Molecular dynamcs simulation of a reversible hydrophobic-hydrophilic func- tionalized surface, 2016 International Electronics Symposium (IES), 2016, 215–218.
S. Chen, J. Wang, T. Ma and D. Chen, Molecular dynamics simulations of wetting behavior of water droplets on polytetrafluorethylene surfaces, The Journal of Chemical Physics, 2014, 140, 114704.
Y. Wu and N. R. Aluru, Graphitic carbon-water nonbonded interaction parameters, Journal of Physical Chemistry B, 2013, 117, 8802–8813.
A. Shahraz, A. Borhan and K. A. Fichthorn, Wetting on physi- cally patterned solid surfaces: The relevance of molecular dynamics simulations to macroscopic systems, Langmuir, 2013, 29, 11632–11639.
Q. Yuan and Y.-P. Zhao, Wetting on flexible hydrophilic pillar-arrays, Scientific Reports, 2013, 3, 3–8.
J. T. Hirvi and T. a. Pakkanen, Molecular dynamics simulations of water droplets on polymer surfaces, The Journal of Chemical Physics, 2006, 125, 144712.
T. Werder, J. H. Walther, R. L. Jaffe, T. Halicioglu and P. Koumoutsakos, On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nan- otubes, Journal of Physical Chemistry B, 2003, 107, 1345– 1352.
H. J. Berendsen, J. R. Grigera and T. P. Straatsma, The missing term in effective pair potentials, Journal of Physical Chemistry, 1987, 91, 6269–6271.
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, Comparison of simple potential functions for simulating liquid water, The Journal of Chemical Physics, 1983, 79, 926–935.
M. W. Mahoney and W. L. Jorgensen, A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions, The Journal of Chemical Physics, 2000, 112, 8910.
E. Sanz, C. Vega, J. Abascal and L. MacDowell, Phase Diagram of Water from Computer Simulation, Physical Review Letters, 2004, 92, 23–26.
M. W. Mahoney and W. L. Jorgensen, Diffusion constant of the TIP5P model of liquid water, The Journal of Chemical Physics, 2001, 114, 363.
C. Vega and J. L. Abascal, Simulating water with rigid non-polarizable models: A general perspective, Physical Chemistry
Chemical Physics, 2011, 13, 19663–19688.
C. Vega, Water: One molecule, two surfaces, one mistake, Molecular Physics, 2015, 113, 1145–1163.
T. D. Blake, A. Clarke, J. De Coninck and M. J. De Ruijter, Contact angle relaxation during droplet spreading: Comparison between molecular kinetic theory and molecular dynamics, Langmuir, 1997, 13, 2164–2166.
M. J. de Ruijter, T. D. Blake and J. De Coninck, Dynamic wetting studied by molecular modeling simulations of droplet spreading, Langmuir, 1999, 15, 7836–7847.
G. Scocchi, D. Sergi, C. D’Angelo and A. Ortona, Wetting and contact-line effects for spherical and cylindrical droplets on graphene layers: A comparative molecular-dynamics investi- gation, Physical Review E, 2011, 84, 061602.
J. Hautman and M. L. Klein, Microscopic Wetting Phenomena, Physical Review Letters, 1989, 6762, 1763–1766.
B. Hess, C. Kutzner, D. Van Der Spoel and E. Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation, Journal of Chemical Theory and Computation, 2008, 4, 435–447.
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess and E. Lindah, Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX, 2015, 1-2, 19–25.
G. Camisasca, H. Pathak, K. T. Wikfeldt and L. G. M. Petters- son, Radial distribution functions of water: Models vs experiments, The Journal of Chemical Physics, 2019, 151, 044502.
S. Nosé, A unified formulation of the constant temperature molecular dynamics methods, The Journal of Chemical Physics, 1984, 81, 511–519.
W. G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Physical Review A, 1985, 31, 1695–1697.
S. Miyamoto and P. A. Kollman, Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models, Journal of Computational Chemistry, 1992, 13, 952–962.