Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Zhicheng Feng; Zhangke Lei; Yuanpeng Yao; Jianxin Liu; Bozhao Wu; Wengen Ouyang

doi:10.1021/acs.langmuir.3c01612

Paper details

Research paper

Computational DFTComputational MD

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Zhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu et al.

2025·10.1021/acs.langmuir.3c01612·arXiv:2306.07687

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

4 properties

Simulated Supercell DftBNStudied MaterialH₂OStudied Material

MD model of water on atomically flat pristine h-BN surface.

1 property

SimulatedBNStudied MaterialH₂OStudied Material

MD model of water on h-BN surface with atomic steps / roughness.

1 property

SimulatedBNStudied MaterialH₂OStudied Material

Materials

hexagonal boron nitride

Studied Material

Also known as

h-BN

studied material

water

H₂O

Studied Material

studied material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	primitive-cell lattice constant a	2.489angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	B-N bond length	1.436angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	O-H bond length	0.964angstrom	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Angle	H-O-H bond angle	105.16deg	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Water Contact Angle	pristine h-BN	115deg	BN	MD model of water on atomically flat pristine h-BN surface.	—
Water Contact Angle	roughened h-BN with atomic steps	64deg	BN	MD model of water on h-BN surface with atomic steps / roughn	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	primitive-cell lattice constant a	2.489angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	B-N bond length	1.436angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	O-H bond length	0.964angstrom	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Angle	H-O-H bond angle	105.16deg	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Water Contact Angle	pristine h-BN	115deg	BN	MD model of water on atomically flat pristine h-BN surface.	—
Water Contact Angle	roughened h-BN with atomic steps	64deg	BN	MD model of water on h-BN surface with atomic steps / roughn	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	primitive-cell lattice constant a	2.489angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	B-N bond length	1.436angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	O-H bond length	0.964angstrom	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Angle	H-O-H bond angle	105.16deg	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Water Contact Angle	pristine h-BN	115deg	BN	MD model of water on atomically flat pristine h-BN surface.	—
Water Contact Angle	roughened h-BN with atomic steps	64deg	BN	MD model of water on h-BN surface with atomic steps / roughn	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	primitive-cell lattice constant a	2.489angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	B-N bond length	1.436angstrom	BN	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Length	O-H bond length	0.964angstrom	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Bond Angle	H-O-H bond angle	105.16deg	H₂O	DFT model of a water molecule adsorbed atop monolayer h-BN i	—
Water Contact Angle	pristine h-BN	115deg	BN	MD model of water on atomically flat pristine h-BN surface.	—
Water Contact Angle	roughened h-BN with atomic steps	64deg	BN	MD model of water on h-BN surface with atomic steps / roughn	—

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Samples

DFT model of a water molecule adsorbed atop monolayer h-BN in the 'one-leg' and 'zero-leg' configurations.

MD model of water on atomically flat pristine h-BN surface.

MD model of water on h-BN surface with atomic steps / roughness.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations