Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model

doi:10.1016/j.cjche.2020.07.043

中国化学工程学报 ›› 2021, Vol. 29 ›› Issue (3): 2-9.DOI: 10.1016/j.cjche.2020.07.043

• Special Issue on Frontiers of Chemical Engineering Thermodynamics • 上一篇下一篇

Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model

Luchao Jin¹, Yongming He², Guobing Zhou³, Qiuhao Chang³, Liangliang Huang³, Xingru Wu³

1 Alchemy Sciences Inc., 6002 Rogerdale Rd, Ste 125, Houston, TX 77072, USA;
2 College of Energy, Chengdu Science and Technology University, Chengdu 610059, China;
3 University of Oklahoma, 100 East Boyd st, Sarkeys Energy Center 1210, Norman, OK 73019, USA

收稿日期:2020-06-02 修回日期:2020-06-26 出版日期:2021-03-28 发布日期:2021-05-13
通讯作者: Xingru Wu

Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model

Luchao Jin¹, Yongming He², Guobing Zhou³, Qiuhao Chang³, Liangliang Huang³, Xingru Wu³

1 Alchemy Sciences Inc., 6002 Rogerdale Rd, Ste 125, Houston, TX 77072, USA;
2 College of Energy, Chengdu Science and Technology University, Chengdu 610059, China;
3 University of Oklahoma, 100 East Boyd st, Sarkeys Energy Center 1210, Norman, OK 73019, USA

Received:2020-06-02 Revised:2020-06-26 Online:2021-03-28 Published:2021-05-13
Contact: Xingru Wu

摘要/Abstract

摘要： This work applied molecular dynamics (MD) simulation to calculate densities of natural gas mixtures at extremely high pressure (>138 MPa) and high temperature (>200 ℃) conditions (xHPHT) to bridge the knowledge and technical gaps between experiments and classical theories. The experimental data are scarce at these conditions which are also out of assumptions for classical predictive correlations, such as the Dranchuk & Abou-Kassem (DAK) equation of state (EOS). Force fields of natural gas components were carefully chosen from literatures and the simulation results are validated with experimental data. The largest relative error is 2.67% for pure hydrocarbons, 2.99% for C1/C3 mixture, 7.85% for C1/C4 mixture, and 8.47% for pure H₂S. These satisfactory predictions demonstrate that the MD simulation approach is reliable to predict natural- and acid-gases thermodynamic properties. The validated model is further used to generate data for the study of the EOS with pressure up to 276 MPa and temperature up to 573 K. Our results also reveal that the Dranchuk & Abou-Kassem (DAK) EOS is capable of predicting natural gas compressibility to a satisfactory accuracy at xHPHT conditions, which extends the confidence range of the DAK EOS.

关键词: High-pressure high temperature, Z-factor, Molecular dynamics simulation, Natural gas density, Correlations

Abstract: This work applied molecular dynamics (MD) simulation to calculate densities of natural gas mixtures at extremely high pressure (>138 MPa) and high temperature (>200 ℃) conditions (xHPHT) to bridge the knowledge and technical gaps between experiments and classical theories. The experimental data are scarce at these conditions which are also out of assumptions for classical predictive correlations, such as the Dranchuk & Abou-Kassem (DAK) equation of state (EOS). Force fields of natural gas components were carefully chosen from literatures and the simulation results are validated with experimental data. The largest relative error is 2.67% for pure hydrocarbons, 2.99% for C1/C3 mixture, 7.85% for C1/C4 mixture, and 8.47% for pure H₂S. These satisfactory predictions demonstrate that the MD simulation approach is reliable to predict natural- and acid-gases thermodynamic properties. The validated model is further used to generate data for the study of the EOS with pressure up to 276 MPa and temperature up to 573 K. Our results also reveal that the Dranchuk & Abou-Kassem (DAK) EOS is capable of predicting natural gas compressibility to a satisfactory accuracy at xHPHT conditions, which extends the confidence range of the DAK EOS.

Key words: High-pressure high temperature, Z-factor, Molecular dynamics simulation, Natural gas density, Correlations

Luchao Jin, Yongming He, Guobing Zhou, Qiuhao Chang, Liangliang Huang, Xingru Wu. Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model[J]. 中国化学工程学报, 2021, 29(3): 2-9.

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Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model

Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model

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