分子动力学
分子
化学物理
溶剂化
氢键
伦敦分散部队
六方氮化硼
扩散
水的性质
偶极子
色散(光学)
材料科学
密度泛函理论
从头算
水模型
从头算量子化学方法
化学
计算化学
范德瓦尔斯力
纳米技术
热力学
物理
石墨烯
有机化学
光学
作者
Abhijit Kayal,Amalendu Chandra
摘要
Structural and dynamical properties of interfacial water molecules near a hexagonal boron nitride sheet (h-BN) are investigated by means of Born-Oppenheimer molecular dynamics simulations. Orientational profiles in the interfacial regions reveal two distinct types of water molecules near the BN surface. Depending on the positions of the water molecules, on top of either N or B atoms, one type contains water molecules that are oriented with one OH bond pointing toward the N atoms and the other type contains water molecules that remain parallel to the BN sheet. Distinct hydrogen bonding and stabilization energies of these two types of water molecules are found from our calculations. In order to see the effects of dispersion interactions, simulations are performed with the BLYP (Becke-Lee-Yang-Parr) functional and also BLYP with Grimme's D3 corrections (BLYP-D3). An enhancement of water ordering near the surface is observed with the inclusion of dispersion corrections. Further analysis of the diffusion coefficients, rotational time correlation functions, and hydrogen bond dynamics shows that water molecules near the h-BN sheet move faster compared to bulk water molecules both translationally and rotationally. The water molecules in the first layer are found to show substantial lateral diffusion. The escape dynamics of water from the solvation layer at the BN surface is also looked at in the current study. We have also investigated some of the electronic properties of interfacial water such as the charge density and dipole moment. It is found that the water molecules at the surface of the BN sheet have a lower dipole moment than bulk molecules.
科研通智能强力驱动
Strongly Powered by AbleSci AI