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

研究启动奖：高分子材料计算机模拟研究启动

• 批准号: 9410081
• 负责人: John Dorgan
• 金额: $ 9.76万
• 依托单位: Colorado School of Mines
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-09-01 至 1997-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9410081&HistoricalAwards=false
• 关键词: Research; Initiation; Award; Computer; Simulation

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.

摘要 CTS-9410081 科罗拉多矿业学院 负责人：约翰·R·多根 (John R. Dorgan) 正在寻求聚合物材料计算机模拟的一项举措。 无机界面共聚物链的蒙特卡罗（MC）模拟被开发为表面活性聚合物试剂合理设计的基础。 具体使用的MC技术是Pakula的协作运动算法；与其他模拟方法相比，它具有显着的优势。 模拟提供了平衡条件下吸收的共聚物层的详细结构信息（链构象、吸收量、链段分布等）。 该结构信息可以根据共聚物链段/基材相互作用的强度、共聚物的特定嵌段排序、溶剂质量和表面异质性来计算。 将模拟结果与明确的实验数据进行比较可以确定模型参数。 经过验证，MC算法可用于预测目的，允许针对特定目的进行共聚物层的先验设计。