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Solubility evolution of elemental sulfur in natural gas with a varying H2S content.
Yue, Shuangli; Wang, Li; Li, Nong; Wan, Ying; Huo, Xiangyu; Wang, Xian; Yang, Mingli; Zhang, Li.
Afiliação
  • Yue S; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
  • Wang L; Research Institute of Exploration and Development, PetroChina Southwest Oil and Gasfield Company, Chengdu, 610213, China. wangli2022222@sina.com.
  • Li N; Research Institute of Exploration and Development, PetroChina Southwest Oil and Gasfield Company, Chengdu, 610213, China.
  • Wan Y; Research Institute of Exploration and Development, PetroChina Southwest Oil and Gasfield Company, Chengdu, 610213, China.
  • Huo X; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
  • Wang X; School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 21 Nanyang Link, 637371, Singapore.
  • Yang M; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
  • Zhang L; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China. lizhang@scu.edu.cn.
J Mol Model ; 30(5): 149, 2024 Apr 25.
Article em En | MEDLINE | ID: mdl-38664312
ABSTRACT
CONTEXT The solubility variations of elemental sulfur are of great importance in the prevention of sulfur deposition during the development of high-sulfur gas formations. It has been observed that the solubility varies with H2S content, which is the main solvent of elemental sulfur in natural gas. Moreover, the addition of small amounts of CH4 and/or CO2 in H2S leads to a dramatic solubility reduction of which the mechanism remains unclear. Using a modified direct coexistence method, molecular dynamics simulations are conducted to uncover the molecular mechanism of the solubility reduction. The observed solubility variations with H2S content are reproduced, and the solubility reduction is interpreted by the antisolvent effect of CH4 and CO2. While the H2S content varies in a wide range in the known high-sulfur gas formation, our simulations provide useful information for controlling the sulfur deposition in gas development.

METHODS:

Molecular dynamics simulations are carried out using the LAMMPS package. The initial models are constructed with the Packmol software. The Ballone and Jones' potential is used for S8, the Galliero's potential for H2S and CO2, and the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for CH4. The time step is set to 1 fs, and the molecular trajectories of additional 2 ns after equilibrium are collected for analysis.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Ano de publicação: 2024 Tipo de documento: Article