CAREER: Molecular Modeling Studies of Poly(ethylene oxide) and Poly(propylene oxide) in Aqueous Solution

9624475史密斯这是一个新的职业生涯奖的综合研究和教育计划。 由于计算机硬件和计算算法的显著改进，聚合物的分子模拟在过去几年中取得了显著进展。 随着这些技术在材料研究中越来越多地被利用，对精确描述分子间和分子内相互作用的力场的需求也相应增加，同时也需要让研究生和本科生了解这些方法的力量、效用和局限性。 本研究将利用量子化学从头算和分子动力学模拟研究聚氧化乙烯（PEO）和聚氧化丙烯（PPO）在水溶液中的性质。 待回答的主要问题涉及这些聚合物与水溶剂的相互作用，其中一种聚合物是水溶性的（PEO），另一种是非水溶性的（PPO）。 这些问题是非常令人感兴趣的，因为PEO和PEO/PPO共聚物用于各种各样的应用中，其中所需的性能由聚合物在水溶液中的行为决定。 其中之一是表面改性，为许多重要应用提供蛋白质和细胞抗性，包括控释剂，包封酶和可注射治疗和诊断剂。 PEO聚合物的优异的抗蛋白质性质被认为是PEO的独特溶液性质及其在水溶液中的分子构象的结果。 为了让本科生接触这些建模技术，将设立一个计算材料科学计划。 该计划将包括一个新的材料科学/分子物理课程的高年级本科生和研究生。 本课程将强调分子性质与材料行为之间的关系。 本文将介绍预测材料性能的半经验方法和自适应方法，并详细分析这些方法的优点和局限性。 在计算材料研究实验室（CMSL），学生将获得实践经验，使用这些技术在定义明确的分子建模实验室项目。 CMSL将配备功能强大的工作站和建模软件，非常适合本科教育和研究。对计算材料科学研究感兴趣的本科生将有机会使用CMSL设施设计和执行项目。 %这是一个新的职业生涯奖的综合研究和教育计划。 由于计算机硬件和计算算法的显著改进，聚合物的分子模拟在过去几年中取得了显著进展。 随着这些技术在材料研究中越来越多地被利用，对精确描述分子间和分子内相互作用的力场的需求也相应增加，同时也需要让研究生和本科生了解这些方法的力量、效用和局限性。 本研究将利用量子化学从头算和分子动力学模拟研究聚氧化乙烯（PEO）和聚氧化丙烯（PPO）在水溶液中的性质。 待回答的主要问题涉及这些聚合物与水溶剂的相互作用，其中一种聚合物是水溶性的（PEO），另一种是非水溶性的（PPO）。 这些问题是非常令人感兴趣的，因为PEO和PEO/PPO共聚物用于各种各样的应用中，其中所需的性能由聚合物在水溶液中的行为决定。 其中之一是表面改性，以提供蛋白质和细胞抗性，用于许多重要的应用，包括控释剂、包封的酶和注射治疗剂和诊断剂。 PEO聚合物的优异的抗蛋白质性质被认为是PEO的独特溶液性质及其在水溶液中的分子构象的结果。 为了让本科生接触这些建模技术，将设立一个计算材料科学计划。 该计划将包括一个新的材料科学/分子物理课程的高年级本科生和研究生。 该课程将强调分子性质和材料行为之间的关系。 半经验和原子的方法来预测材料的性能将被介绍，并在长度的方法的优势和局限性进行检查。 在计算材料研究实验室（CMSL），学生将获得实践经验，使用这些技术在定义明确的分子建模实验室项目。 CMSL将配备功能强大的工作站和建模软件，非常适合本科教育和研究。对计算材料科学研究感兴趣的本科生将有机会使用CMSL设施设计和执行项目。 ***

9624475 Smith This is a new CAREER award for an integrated research and education program. Due to dramatic improvements in computer hardware and computational algorithms, molecular modeling of polymers has seen significant advances in the last few years. As these techniques become increasingly utilized tools in materials research, the need for force fields which accurately describe intermolecular and intramolecular interactions will correspondingly increase, as will the need to expose both graduate and undergraduate students to the power and utility, and limitations, of these methods. In this grant, the properties of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in aqueous solution will be investigated via ab initio quantum chemistry calculations and molecular dynamics simulations. The main questions to be answered relate to the interactions of these polymers, one of which is water soluble (PEO) and the other which is not (PPO), with the water solvent. These issues are of great interest because PEO and PEO/PPO copolymers are used in a wide variety of applications where the desired properties are determined by the behavior of the polymers in aqueous solution. Among these is the modification of surfaces to provide protein and cell resistance for many important applications, including controlled release agents, encapsulated enzymes and injectable therapeutic and diagnostic agents. The excellent protein resistant properties of PEO polymers are believed to be a result of the unique solution properties of PEO and its molecular conformation in aqueous solution. In order to expose undergraduate students to these modeling techniques, a Computational Materials Science Program will be instituted. The program will consist of a new materials science/molecular physics course for upper-division undergraduate and graduate students. The course will emphasize the relationships between molecular properties and materials behavior. Both semi-empirical and ato mistic methods for predicting materials properties will be introduced, and the strengths and limitations of the methods will be examined at length. In the Computational Materials Research Laboratory (CMSL), the students will gain hands-on experience using these techniques in well-defined molecular modeling laboratory projects. The CMSL will be equipped with powerful workstations and modeling software which is well suited for undergraduate education and research. Undergraduate students interested in research in computational materials science will have the opportunity to design and perform projects using CMSL facilities. %%% This is a new CAREER award for an integrated research and education program. Due to dramatic improvements in computer hardware and computational algorithms, molecular modeling of polymers has seen significant advances in the last few years. As these techniques become increasingly utilized tools in materials research, the need for force fields which accurately describe intermolecular and intramolecular interactions will correspondingly increase, as will the need to expose both graduate and undergraduate students to the power and utility, and limitations, of these methods. In this grant, the properties of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in aqueous solution will be investigated via ab initio quantum chemistry calculations and molecular dynamics simulations. The main questions to be answered relate to the interactions of these polymers, one of which is water soluble (PEO) and the other which is not (PPO), with the water solvent. These issues are of great interest because PEO and PEO/PPO copolymers are used in a wide variety of applications where the desired properties are determined by the behavior of the polymers in aqueous solution. Among these is the modification of surfaces to provide protein and cell resistance for many important applications, including controlled release agents, encapsulated enzymes and inje ctable therapeutic and diagnostic agents. The excellent protein resistant properties of PEO polymers are believed to be a result of the unique solution properties of PEO and its molecular conformation in aqueous solution. In order to expose undergraduate students to these modeling techniques, a Computational Materials Science Program will be instituted. The program will consist of a new materials science/molecular physics course for upper-division undergraduate and graduate students. The course will emphasize the relationships between molecular properties and materials behavior. Both semi-empirical and atomistic methods for predicting materials properties will be introduced, and the strengths and limitations of the methods will be examined at length. In the Computational Materials Research Laboratory (CMSL), the students will gain hands-on experience using these techniques in well-defined molecular modeling laboratory projects. The CMSL will be equiped with powerful workstations and modeling software which is well suited for undergraduate education and research. Undergraduate students interested in research in computational materials science will have the opportunity to design and perform projects using CMSL facilities. ***