The Topology Sampling of H2SO4·NH3 with Meta-Dynamics Method

• 作者: Bin Gu Hairong Zhou Jiajing He Wenqing Li Yu Shang Yugai Huang
• 来源期刊: 计算机、材料和连续体(英文)
• 学科: 化学
• 关键词: Structure sampling H2SO4 and NH3 meta-dynamics ACCELERATION temperature effects
• 年，卷（期）: 2019,（8）
• 页码范围: 701-710
• 页数: 10页
• 分类号: O62

摘要

The configurations of molecular clusters have significant impacts on their growth into fine particles in atmosphere.In this paper,we explore the topology space of the structure of H2SO4·NH3 dimer with a novel sampling technique of meta-dynamics(MTD)method and ab initio molecular dynamics simulations.The simulations are carried out at the temperatures of both 50 K and 242 K,which represent the typical high and low latitudes of troposphere.The results show that,compared with only traditional MD simulations,the structure samplings are significantly accelerated with MTD method.Therefore,more isomers of the dimer are discovered within the same simulation time scale.In addition,the results show that MTD is more efficient for circumstances with high temperature.