聚合物溶液分子热力学基团贡献模型的应用研究

APPLIED STUDY OF MOLECULAR THERMODYNAMICS GROUP CONTRIBUTION MODES FOR POLYMER SOLUTION

在目前聚合物溶液分子热力学模型基础上，通过分析比较得出几个较好模型，然后利用实验数据优化拟合，筛选出Ｇｒｏｕｐ－ＣｏｎｔｒｉｂｕｔｉｏｎＭｏｔｈｏｄｆｏｒｅｓｔｉｍａｔｉｏｎｏｆｔｈｅｔａｔｅｍｐｅｒａｔｕｒｅａｎｄｐｈａｓｅＥｑｕｉｌｉｂｒｉａｏｆｐｏｌｙｍｅｒｓｏｌｕｔｉｏｎ（简称ＧＣＭ模型）作为今后考察、改进和模型参数基团化的首选模型，并进一步用ＧＣＭ模型关联了常温下笔者所测的汽液平衡实验数据以及文献中一些系统的汽液平衡数据，得到了可基团化的能量相互作用模型参数。关联结果表明ＧＣＭ模型对种类广泛的系统的汽液平衡是适用的。

UNIFAC FV model, Elbro FV model and GCM(group contribution method) were applied to correlate the vapor liquid equilibria for some of solvent/polymer system, the correlated results were compared with the experimental data. These results show that the new GCM model is prior to other model. And then, the GCM model was applied to correlate experiments data of thirteen different systems and others′. The group contribution interaction energy parameters δε ij for solvnet/polymer systems were determined, these results show that the GCM model is applied for vapor liquid equilibria of many solvent/polymer systems.