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超临界CO₂中正烷烃溶解行为的多尺度计算机模拟

A Multi-scale Computer Simulation of the Solvation Behavior of n-Alkane in Supercritical Carbon Dioxide

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【Author】 YANG Siyu;JIAO Guisheng;L Wenfeng;YANG Yongzhi;QIAN Hujun;JIA Chuyuan;TANG Jun;Research Institute of Petroleum Exploration & Development;Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry,Jilin University;College of Chemistry,Jilin University;

【机构】中国石油勘探开发研究院；吉林大学理论化学研究所理论化学计算国家重点实验室；吉林大学化学学院；

【摘要】利用分子动力学和耗散粒子动力学相结合的多尺度计算机模拟方法研究正烷烃在超临界CO2中的溶解行为.先在微观尺度利用分子动力学模拟方法计算得到超临界CO2和正烷烃的密度及溶度等物性参数,再构造耗散粒子粗粒化模型,利用耗散粒子动力学模拟C39在超临界CO2中的溶解行为,通过直观图像及序参量对其溶解行为进行表征,并计算C39在超临界CO2中的最小混相压.更多还原

【Abstract】 The solvation behavior of n-alkane in supercritical CO2 was studied via the multi-scale computer simulations combining atomistic molecular dynamics(MD)and dissipative particle dynamics(DPD)techniques.Firstly,the physical properties such as density,solubility parameter were calculated from atomistic molecular dynamics simulations.Next,a dissipative particle dynamics model was constructed with the solubility parameters to simulate the solvation behavior of n-C39 in supercritical CO2.The solubility of n-C39 in supercritical CO2 at different pressures was measured by visual images and order parameters.The minimum miscible pressure of n-C39 in supercritical CO2 was also estimated based on the order parameter values at different pressures.更多还原