Registry-Dependent Potential for Interfaces of Water with Graphene
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water–graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional theory. The parametrization of the interlayer potential demonstrat...
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Published in | Journal of physical chemistry. C Vol. 127; no. 18; pp. 8704 - 8713 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
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American Chemical Society
11.05.2023
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Abstract | An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water–graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional theory. The parametrization of the interlayer potential demonstrates a satisfactory agreement with the reference data set of binding energy curves and sliding potential energy surfaces for various configurations of a water molecule deposited on monolayer graphene, indicating that the developed force field significantly enhances the accuracy in the empirical description of water–graphene interfacial interactions. The water contact angles of monolayer and multilayer graphene extracted from molecular dynamics simulations based on this force field are close to the experimental measurements and predict the hydrophilic nature of graphene. The theoretical approach proposed in this work can be easily adapted to heterointerfaces formed with water and other two-dimensional materials, providing a reliable and versatile platform for studying the wetting properties of these materials. |
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AbstractList | An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water–graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional theory. The parametrization of the interlayer potential demonstrates a satisfactory agreement with the reference data set of binding energy curves and sliding potential energy surfaces for various configurations of a water molecule deposited on monolayer graphene, indicating that the developed force field significantly enhances the accuracy in the empirical description of water–graphene interfacial interactions. The water contact angles of monolayer and multilayer graphene extracted from molecular dynamics simulations based on this force field are close to the experimental measurements and predict the hydrophilic nature of graphene. The theoretical approach proposed in this work can be easily adapted to heterointerfaces formed with water and other two-dimensional materials, providing a reliable and versatile platform for studying the wetting properties of these materials. |
Author | Yao, Yuanpeng Liu, Ze Feng, Zhicheng Liu, Jianxin Wu, Bozhao Ouyang, Wengen |
AuthorAffiliation | State Key Laboratory of Water Resources and Hydropower Engineering Science Department of Engineering Mechanics, School of Civil Engineering |
AuthorAffiliation_xml | – name: Department of Engineering Mechanics, School of Civil Engineering – name: State Key Laboratory of Water Resources and Hydropower Engineering Science |
Author_xml | – sequence: 1 givenname: Zhicheng surname: Feng fullname: Feng, Zhicheng organization: Department of Engineering Mechanics, School of Civil Engineering – sequence: 2 givenname: Yuanpeng surname: Yao fullname: Yao, Yuanpeng organization: Department of Engineering Mechanics, School of Civil Engineering – sequence: 3 givenname: Jianxin surname: Liu fullname: Liu, Jianxin organization: Department of Engineering Mechanics, School of Civil Engineering – sequence: 4 givenname: Bozhao surname: Wu fullname: Wu, Bozhao organization: Department of Engineering Mechanics, School of Civil Engineering – sequence: 5 givenname: Ze orcidid: 0000-0002-9906-5351 surname: Liu fullname: Liu, Ze organization: State Key Laboratory of Water Resources and Hydropower Engineering Science – sequence: 6 givenname: Wengen orcidid: 0000-0001-8700-1978 surname: Ouyang fullname: Ouyang, Wengen email: w.g.ouyang@whu.edu.cn organization: State Key Laboratory of Water Resources and Hydropower Engineering Science |
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Title | Registry-Dependent Potential for Interfaces of Water with Graphene |
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