复杂溶液环境中纳米颗粒的跨膜输运研究

项目名称： 复杂溶液环境中纳米颗粒的跨膜输运研究

项目编号： No.21204093

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 高分子科学

项目作者： 苏加叶

作者单位： 中国科学院化学研究所

项目金额： 25万元

中文摘要： 采用计算机模拟的方法，研究在复杂溶液环境中（全原子水溶液，盐溶液，有浓度梯度的非均匀溶液等）纳米颗粒的跨膜输运动力学。这里将考察两类膜，一是带有纳米通道的固体膜（与多孔纳滤膜材料实验相关）；二是磷脂生物膜（与生物膜实验相关）。在第一类膜情况下，研究水溶液中的输运问题，建立纳米颗粒输运的流量和时间与纳米通道的尺寸，表面亲疏水性质，外驱动力等的关系，并尝试采用朗之万（Langevin）方程解析数值模拟的结果，为实验上纳米颗粒的过滤与分离，以及高效纳米载体的设计提供理论参考；研究盐溶液中的情况，建立输运的流量、时间与盐浓度的关系，加深对细胞膜内外复杂环境作用的理解。在第二类膜的情况下，研究水溶液和盐溶液中，纳米颗粒表面的亲疏水特性对其跨膜过程的影响，以及对膜造成的破坏，设计高效可行的纳米载体，与实验上不同表面性质纳米颗粒的复杂生物作用作对比，加深对纳米颗粒细胞毒性机理的认识。

中文关键词： 纳米颗粒；离子；水分子；输运；计算机模拟

英文摘要： We use computer simulations to study the transport of nanoparticles through membranes in a complex solvent, where the solvent contains atomic water, salt solvent, solvent with salt gradients and so on. We mainly consider two types of membranes. One is solid membrane with a nanochannel embedded and the other is biological membrane. Under the first type of membrane, we focus on the effect of nanochannel dimension, nanoparticle's hydrophilic/hydrophobic nature, and external driving force on the transport properties (flux, translocation time and so on), and try to analyze our simulation results by Langevin dynamics. These studies should have deep implications for the filtration or separation of nanoparticles, as well as for the design of high-efficient nanocontainers in experimental research. We will further study the transport dynamics in salt solvent, with the aim to establish the dependence of flux and translocation time on the salt concentration and/or salt gradient, which may help us to understand the complex biological environment in/out cell membranes. For the second type of membrane, we study the transport properties both in water and salt solvent, taking into account the influence of nanoparticle's surface properties as well as salt concentration. We also see about the rupture of membrane induced by the tra

英文关键词： Nanoparticle；Ion；Water molecule；Transport；Computer simulation