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. ***
