“动态超分子”假说预测烷烃吸收CO2相平衡

采用“动态超分子假说”对烷烃吸收CO₂相平衡进行了研究，并结合最小二乘法和试算对烷烃数据进行拟合，得到相关参数，拟合值和文献实验值的线性相关度均大于0.95，符合良好。研究表明，烷烃分子之间形成的同种“动态超分子”对吸收过程影响较大，远远大于CO₂同种超分子和溶剂与CO₂之间形成的异种超分子，而且其随着烷烃碳链增加，“动态超分子”形成概率和稳定性均降低，吸收能力逐渐增强。文中还研究了模型参数对拟合结果的影响，及其最佳取值范围。

Utilization of “instantaneous molecule cluster” hypothesis to predict VLE in CO2 absorption using alkanes

In this paper, the hypothesis of "instantaneous molecule cluster" is used to predict the VLE in CO₂ absorption using alkanes. It is shown that the predicted values are consistent well with the experimental values in literature, with the linear correlation coefficient larger than 0.95. The results also reveal that the effect of homogenous instantaneous molecule cluster among alkane molecules is the key factor and is more significant than that of homogenous instantaneous molecule cluster among CO₂ molecules and that of heterogeneous instantaneous molecule cluster between solvent and CO₂ molecules. As carbon chain elongates, formation probability and stability of instantaneous molecule cluster decreases, and absorption capacity increases. The effects of parameters on VLE and their best ranges are also discussed.