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Molecular dynamics simulation of the transport properties and condensation mechanism of carbon dioxide
Gas Science and Engineering ( IF 5.285 ) Pub Date : 2022-07-06 , DOI: 10.1016/j.jngse.2022.104692
Hengguang Cao, Xuewen Cao, Junwen Chen, Xiangyang Zhao, Gaoya Ding, Dan Guo, Yang Liu, Hao Li, Jiang Bian

The application of supersonic gas separation technology to remove carbon dioxide (CO2) from natural gas is an emerging concept; however, the microscopic mechanisms of CO2 condensation remain unknown. The accuracy of various CO2 flexible force field models is evaluated in this study, and the CO2 nucleation and growth processes are elucidated using molecular dynamics simulations. The results show that the ZHU model predicts CO2 density, self-diffusion coefficient, shear viscosity, and vapor–liquid phase interface thickness with high accuracy. At low temperatures, CO2 molecules can spontaneously nucleate. The subsequent droplet growth is determined by the collision of monomer molecules with clusters as well as the merging of clusters. The mass transfer of the CO2 condensation process is aided by the droplet growth process. Furthermore, the lower the cooling temperature and the higher the initial pressure are, the shorter is the time required for CO2 nucleation, the higher is the nucleation rate, and the faster is the liquefaction. Furthermore, the temperature control method that directly controls the overall temperature of the system was discovered to force the removal of the heat transfer process from clusters to CO2 molecules, and the carrier gas temperature control method should be used in subsequent indepth research.



中文翻译:

二氧化碳输运性质和冷凝机理的分子动力学模拟

应用超音速气体分离技术去除天然气中的二氧化碳(CO 2)是一个新兴概念;然而,CO 2冷凝的微观机制仍然未知。本研究评估了各种CO 2柔性力场模型的准确性,并使用分子动力学模拟阐明了CO 2成核和生长过程。结果表明,ZHU模型对CO 2密度、自扩散系数、剪切粘度和汽液相界面厚度的预测精度较高。在低温下,CO 2分子可以自发成核。随后的液滴生长取决于单体分子与簇的碰撞以及簇的合并。液滴生长过程有助于CO 2冷凝过程的传质。此外,冷却温度越低,初始压力越高,CO 2成核所需时间越短,成核速率越高,液化越快。此外,发现直接控制系统整体温度的温度控制方法可以强制去除从簇到CO 2的传热过程分子,载气温度控制方法应在后续深入研究中使用。

更新日期:2022-07-08
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