Deng Lijun, Zhou Nian, Tang Shan, Li Ying
College of Aerospace Engineering, Chongqing University, Chongqing, 400044, P. R. China.
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China.
Phys Chem Chem Phys. 2019 Aug 14;21(30):16804-16817. doi: 10.1039/c9cp02790d. Epub 2019 Jul 23.
We present an improved Dreiding force field for single layer black phosphorus (SLBP) obtained by first-principle calculations in conjunction with the particle swarm optimization algorithm and molecular dynamics (MD) simulations. The proposed Dreiding force field can describe material properties of the SLBP very well in comparison with first-principle calculations and the Stillinger-Weber potential, including Young's modulus, Poisson's ratio, shear modulus, bending stiffness and phonon spectrum. Through the improved Dreiding force field, the wetting of a water nanodroplet and the adsorption of a villin headpiece on SLBP under compressive deformation are also studied by MD simulations. The simulation results show that the microscopic contact angle increases with the level of compressive strain on the SLBP. Meanwhile, the compressive strain reduces disruption caused by SLBP to the structure of the villin headpiece. The proposed Dreiding force field shows great potential to describe the interaction between SLBP and water molecules. It can be further used to simulate the transport of water on SLBP, especially under mechanical deformation, and interactions between SLBP and biological systems.
我们展示了一种通过第一性原理计算结合粒子群优化算法和分子动力学（MD）模拟获得的用于单层黑磷（SLBP）的改进版Dreiding力场。与第一性原理计算和斯廷林格-韦伯势相比，所提出的Dreiding力场能够很好地描述SLBP的材料特性，包括杨氏模量、泊松比、剪切模量、弯曲刚度和声子谱。通过改进的Dreiding力场，还利用MD模拟研究了水纳米液滴在SLBP上的润湿性以及压缩变形下维林头部在SLBP上的吸附。模拟结果表明，微观接触角随SLBP上压缩应变水平的增加而增大。同时，压缩应变减少了SLBP对维林头部结构的破坏。所提出的Dreiding力场在描述SLBP与水分子之间的相互作用方面显示出巨大潜力。它可进一步用于模拟水在SLBP上的传输，特别是在机械变形下的传输，以及SLBP与生物系统之间的相互作用。
