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

Yugai Huang1,2,3, Yu Shang1,4, Wenqing Li1, Jiajing He1, Hairong Zhou1, Bin Gu1,*

Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science and Technology, Nanjing, 210044, China.
Department of Chemistry, Jiangsu Second Normal University, Nanjing, 210013, China.
Queen’s University, Belfast, Northern Ireland, Belfast BT7 1NN, UK.
School of Applied Meteorology, Nanjing University of Information Science and Technology, Nanjing, 210044, China.

*Corresponding Author: Bin Gu. Email: email.

Computers, Materials & Continua 2019, 61(2), 701-710. https://doi.org/10.32604/cmc.2019.03109

Abstract

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.

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Cite This Article

Y. Huang, Y. Shang, W. Li, J. He, H. Zhou et al., "The topology sampling of h2so4·nh3 with meta-dynamics method," Computers, Materials & Continua, vol. 61, no.2, pp. 701–710, 2019. https://doi.org/10.32604/cmc.2019.03109



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