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，授予一个综合研究和教育项目。由于计算机硬件和计算算法的显著改进，聚合物的分子建模在过去几年中取得了重大进展。随着这些技术越来越多地被用于材料研究，对准确描述分子间和分子内相互作用的力场的需求将相应增加，使研究生和本科生接触到这些方法的强大和实用以及局限性的需求也将相应增加。在这项资助中，我们将通过从头算量子化学计算和分子动力学模拟来研究聚氧乙烯(PEO)和聚环氧丙烷(PPO)在水溶液中的性质。需要回答的主要问题涉及这些聚合物与水溶剂的相互作用，其中一个聚合物是水溶性的(PEO)，另一个不是(PPO)。这些问题之所以引起人们的极大兴趣，是因为PEO和PEO/PPO共聚物被广泛应用于所需的性能由聚合物在水溶液中的行为决定的应用中。其中包括对表面进行修饰，为许多重要应用提供蛋白质和细胞抵抗力，包括控释剂、微囊酶和可注射治疗和诊断试剂。PEO聚合物优异的抗蛋白质性能被认为是由于PEO独特的溶液性质及其在水溶液中的分子构象所致。为了让本科生接触到这些建模技术，将建立一个计算材料科学课程。该项目将包括一门新的材料科学/分子物理课程，面向高年级本科生和研究生。本课程将强调分子性质和材料行为之间的关系。将介绍用于预测材料性能的半经验方法和ATO方法，并将详细地检验这些方法的优点和局限性。在计算材料研究实验室(CMSL)，学生将获得在明确定义的分子建模实验室项目中使用这些技术的实践经验。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。%这是为一个综合研究和教育项目颁发的新的职业奖项。由于计算机硬件和计算算法的显著改进，聚合物的分子建模在过去几年中取得了重大进展。随着这些技术越来越多地被用于材料研究，对准确描述分子间和分子内相互作用的力场的需求将相应增加，使研究生和本科生接触到这些方法的强大和实用以及局限性的需求也将相应增加。在这项资助中，我们将通过从头算量子化学计算和分子动力学模拟来研究聚氧乙烯(PEO)和聚环氧丙烷(PPO)在水溶液中的性质。需要回答的主要问题涉及这些聚合物与水溶剂的相互作用，其中一个聚合物是水溶性的(PEO)，另一个不是(PPO)。这些问题之所以引起人们的极大兴趣，是因为PEO和PEO/PPO共聚物被广泛应用于所需的性能由聚合物在水溶液中的行为决定的应用中。其中包括对表面进行改性，为许多重要应用提供蛋白质和细胞抵抗力，包括控释剂、微囊酶和可注射治疗和诊断试剂。PEO聚合物优异的抗蛋白质性能被认为是由于PEO独特的溶液性质及其在水溶液中的分子构象所致。为了让本科生接触到这些建模技术，将建立一个计算材料科学课程。该项目将包括一门新的材料科学/分子物理课程，面向高年级本科生和研究生。本课程将强调分子性质和材料行为之间的关系。将介绍用于预测材料性能的半经验方法和原子方法，并将详细地检验这些方法的优点和局限性。在计算材料研究实验室(CMSL)，学生将获得在明确定义的分子建模实验室项目中使用这些技术的实践经验。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. ***