微囊藻毒素吸附树脂设计与制备

项目名称： 微囊藻毒素吸附树脂设计与制备

项目编号： No.20874094

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 金属学与金属工艺

项目作者： 梁好均

作者单位： 中国科学技术大学

项目金额： 35万元

中文摘要： 采用理论计算方法围绕高分子在表面的吸附、微通道中迁移和不同溶液环境中链构象进行了系统研究，其结果将为特异选择性吸附树脂制备提供理论指导。蒙特卡罗模拟和微正则结合考察了高分子链在固体表面的吸附行为，发现吸附过程除伴随公认的热力学二级热力学相变外，特定温度区间内还呈现一级热力学相变特性，此发现加深了人们对高分子吸附本质的理解；密度泛函理论和蒙特卡罗模拟结合研究了聚电解质在带相同电荷表面上的吸附，表明反离子的居中媒介作用造成了平均静电势分布的电荷反转效应；耗散粒子动力学方法研究了高分子链在流场作用下迁移穿过微通道的动态过程，结果发现流体力学作用能有效加速高分子链迁移穿过微通道进程，提高分子链成功迁移穿过微通道概率，并观察到高分子链是以全伸展和双折叠等多种构象穿过微通道；采用耗散粒子动力学方法研究了高分子单链伴随淬火过程的塌缩行为，系统考察了流体力学相互作用对过程的影响，得到与现存所发现的不同结果，即塌缩过程中高分子链不会陷入"香肠"构象的亚稳态；实验方面采用QCM系统考察了微囊藻毒素在不同修饰基团聚苯乙烯树脂表面的吸附行为，发现中性溶液，氨基修饰表面为藻毒素分子的最优吸附条件。

中文关键词： 藻毒素；吸附；耗散粒子动力学；蒙特卡罗；密度泛函理论

英文摘要： The investigations via the couple of Monte Carlo simulation and microcanonical analysis on the adsorption of a polymer chain at a solid surface demonstrated that, in addition to the well-recognized second-order transition, the first-order transition also exists in some conditions. The applications of density functional theory and Monte Carlo simulations together to the investigations on the polyelectrolyte adsorption at like-charged surfaces indicated that the surface mean electrostatic potential shows a clear evidence of charge inversion when two layers of like charges are mediated by multivalent counterions. The dynamics of flow-induced translocation of polymers through a fluidic channel has been studied by dissipative particle dynamics (DPD) approach. The conformational changes and translocation dynamics of polymers through the fluidic channel have also been investigated, and two different translocation processes, i.e., the single-file and double-folded translocation events, have been observed in detail. The dynamics of a collapsing polymer under a temperature quench is investigated by dissipative particles dynamics. Hydrodynamic interactions are preserved naturally by incorporating explicit solvent particles in this approach. For all the quench depths and chain lengths used in our study, collapse proceeds without the chain getting trapped in a metastable "sausage" configuration, as reported in some earlier studies. Polystyrene of different functional groups was synthesized and the adsorptions of MC-LR onto those resins were monitored by QCM-D (quartz crystal microbalance-dissipation). Both the adsorption pH and the surface properties had a considerable effect on the adsorption amount, while the adsorption temperature had little. It was suggested that ammonium polystyrene would be a good candidate for MC-LR adsorption at neutral pH conditions.

英文关键词： Microcystis aeruginosa; adsorption; DPD;MC; Density Functional therory