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 inJournal of physical chemistry. C Vol. 127; no. 18; pp. 8704 - 8713
Main Authors Feng, Zhicheng, Yao, Yuanpeng, Liu, Jianxin, Wu, Bozhao, Liu, Ze, Ouyang, Wengen
Format Journal Article
LanguageEnglish
Published American Chemical Society 11.05.2023
Subjects
C: Physical Properties of Materials and Interfaces
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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.
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
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  organization: State Key Laboratory of Water Resources and Hydropower Engineering Science
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Snippet An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water–graphene interface is presented. The force field is...
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SubjectTerms C: Physical Properties of Materials and Interfaces
Title Registry-Dependent Potential for Interfaces of Water with Graphene
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