Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H2S-rich Gases
Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H2S-rich Gases
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吉布斯系综和 NPT 蒙特卡罗模拟在富 H2S 气体改进工艺开发中的应用
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
P. Mougin
中科院分区：
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作者：
P. Ungerer;A. Wender;Grégoire Demoulin;E. Bourasseau;P. Mougin
由于 H2S 具有高毒性和腐蚀性，用于生产富含硫化氢 (H2S) 的天然气的改进工艺设计普遍缺乏实验数据。我们在此提出蒙特卡罗模拟在预测所需流体特性方面的前瞻性应用。第一步是根据纯组分特性（蒸气压、汽化焓、液体密度、高压下的超临界密度）选择水、H2S、二氧化碳 (CO2) 和甲烷的分子间势。第二步涉及使用两相和三相吉布斯系综模拟来预测甲烷-H2S-水系统的二元和三元混合物的相图。第三步，计算大范围压力、温度和成分下 CO2-H2S 系统的密度和过剩焓。与现有实验数据的比较表明，可以一致地预测所有研究的属性，而无需对二进制数据进行参数校准。研究结果还基于分子自缔合提供了对富含 H2S 流体中水溶性的定性理解。
The design of improved processes for producing hydrogen sulphide (H2S)-rich natural gases faces a general scarcity of experimental data, because of the high toxicity and corrosive character of H2S. We present here a prospective application of Monte Carlo simulation to predict desired fluid properties. A first step was the selection of intermolecular potentials for water, H2S, carbon dioxide (CO2) and methane on the basis of pure component properties (vapour pressures, vapourisation enthalpies, liquid densities, supercritical densities at high pressure). A second step involved the prediction of phase diagrams of binary and ternary mixtures of the methane–H2S–water system, using two-phase and three-phase Gibbs ensemble simulations. In a third step the density and excess enthalpy of the CO2–H2S system were computed for a large range of pressure, temperature and compositions. Comparison with available experimental data showed that all investigated properties could be consistently predicted without needing parameter calibration on binary data. The results also provided a qualitative understanding of water solubility in H2S-rich fluids based on molecular self-association.