Research Initiation Award: Initiation of Research in the Computer Simulation of Polymeric Materials

摘要CTS-9410081科罗拉多矿业学院P.I.： John R.道根 在聚合物材料的计算机模拟的倡议是追求。 用蒙特卡罗方法模拟共聚物链在无机界面上的行为，为表面活性剂的合理设计提供了依据。 具体的MC技术使用的是Pakula的合作运动算法，比其他仿真方法的显着优势。 模拟提供了详细的结构信息（链构象，吸收量，链段轮廓等）。关于平衡条件下的吸收共聚物层。 该结构信息可以基于共聚物链段/底物相互作用的强度、共聚物的特定嵌段测序、溶剂质量和表面异质性来计算。 比较的模拟结果与定义良好的实验数据允许模型参数的确定。 在验证后，MC算法可用于预测目的，允许共聚物层的先验设计用于特定目的。

ABSTRACT CTS-9410081 Colorado School of Mines P.I.: John R. Dorgan An initiative in the computer simulation of polymeric materials is pursued. Monte Carlo (MC) simulation of copolymer chains at inorganic interfaces is developed as a basis for the rational design of surface active polymeric agents. The specific MC technique used is the cooperative-motion algorithm of Pakula; significant advantages over other simulation methods are demonstrated. The simulations provide detailed structural information (chain conformations, absorbed amounts, chain segment profiles, etc.) about the absorbed copolymer layer under equilibrium conditions. This structural information can be calculated based on the strength of the copolymer segment/substrate interaction, the specific block sequencing of the copolymer, solvent quality, and surface heterogeneity. Comparison of simulation results with well defined experimental data allows the determination of model parameters. Upon verification, the MC algorithm may be used for predictive purposes allowing the apriori design of copolymer layers for specific purposes.