Abstract: The molecular simulation method was introduced in the context of membrane filtration process of biomolecules to investigate the effect of monomer structure on its charge property, and also the interaction between membrane and biomolecules, thus providing theoretical information on the selection of monomers in membrane charge modification.Amino acids and dipeptides were taken as samples in the simulation process. Hyperchem software was used to investigate membrane modification by acrylic acid, quaternary ammonium compound and their derivatives, and the appropriate operation conditions in microfiltration process of biomolecules.The experimental work on membrane charge modification confirmed the simulation results. Interaction energy results also proved to be in agreement with previous experimental work. The present study illustrated that the molecular simulation method could be of practical importance in the design of separation material and optimization of separation process.

摘要： 以生物分子的膜过滤过程为应用背景，采用分子模拟方法考察不同结构的单体分子对膜表面电位、膜与生物分子相互作用能的影响，以此为基础选择适宜的单体分子进行膜改性以降低因吸附生物分子而导致的膜污染.以氨基酸和二肽为例，采用Hyperchem软件计算考察了丙烯酸、季铵盐及它们的衍生物分子进行膜改性时的效果及其用于生物分子膜过滤时的适宜操作条件.模拟计算结果与实验结果吻合，有关相互作用能的计算结果也与前期实验结果相符.本研究显示出分子模拟技术在分离材料设计和分离过程优化方面所具有的良好应用前景.