Research paperComputational DFTComputational MDAnisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron NitrideZhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu et al.2025·10.1021/acs.langmuir.3c01612·arXiv:2306.07687AbstractThis study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the SCAN functional, the developed force field demonstrates consistency with reference data sets, including binding energy curves and sliding potential energy surfaces for various configurations involving a water molecule adsorbed atop the h-BN surface. Utilizing this anisotropic force field, molecular dynamics simulations show atomically flat pristine h-BN is hydrophobic, while atomic-step roughness yields hydrophilic behavior with a calculated water contact angle of about 64°, close to experimental values ranging from 52° to 67°.Read more
DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.4 propertiesSimulated Supercell DftBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on atomically flat pristine h-BN surface.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on h-BN surface with atomic steps / roughness.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
Research paperComputational DFTComputational MDAnisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron NitrideZhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu et al.2025·10.1021/acs.langmuir.3c01612·arXiv:2306.07687AbstractThis study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the SCAN functional, the developed force field demonstrates consistency with reference data sets, including binding energy curves and sliding potential energy surfaces for various configurations involving a water molecule adsorbed atop the h-BN surface. Utilizing this anisotropic force field, molecular dynamics simulations show atomically flat pristine h-BN is hydrophobic, while atomic-step roughness yields hydrophilic behavior with a calculated water contact angle of about 64°, close to experimental values ranging from 52° to 67°.Read more
DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.4 propertiesSimulated Supercell DftBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on atomically flat pristine h-BN surface.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on h-BN surface with atomic steps / roughness.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
Research paperComputational DFTComputational MDAnisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron NitrideZhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu et al.2025·10.1021/acs.langmuir.3c01612·arXiv:2306.07687AbstractThis study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the SCAN functional, the developed force field demonstrates consistency with reference data sets, including binding energy curves and sliding potential energy surfaces for various configurations involving a water molecule adsorbed atop the h-BN surface. Utilizing this anisotropic force field, molecular dynamics simulations show atomically flat pristine h-BN is hydrophobic, while atomic-step roughness yields hydrophilic behavior with a calculated water contact angle of about 64°, close to experimental values ranging from 52° to 67°.Read more
DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.4 propertiesSimulated Supercell DftBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on atomically flat pristine h-BN surface.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on h-BN surface with atomic steps / roughness.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
Research paperComputational DFTComputational MDAnisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron NitrideZhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu et al.2025·10.1021/acs.langmuir.3c01612·arXiv:2306.07687AbstractThis study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the SCAN functional, the developed force field demonstrates consistency with reference data sets, including binding energy curves and sliding potential energy surfaces for various configurations involving a water molecule adsorbed atop the h-BN surface. Utilizing this anisotropic force field, molecular dynamics simulations show atomically flat pristine h-BN is hydrophobic, while atomic-step roughness yields hydrophilic behavior with a calculated water contact angle of about 64°, close to experimental values ranging from 52° to 67°.Read more
DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.4 propertiesSimulated Supercell DftBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on atomically flat pristine h-BN surface.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
MD model of water on h-BN surface with atomic steps / roughness.1 propertySimulatedBNStudied MaterialH₂OStudied MaterialExpand
