Dynamics and Structure of Polyatomic Fluids
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Richard Hilderbrandt', 'PO_EMAI': None, 'PO_PHON': None}
In this project in the Theoretical and Computational Chemistry                  Subprogram of the Physical Chemistry Program, Evans will work                   on the theory of the intermolecular structure and dynamics of a                 hard smooth convex body (HCB) model of polyatomic molecules.                    The overall theme of the project is to understand the                           predictions of the simplest model that can serve as a reference                 system for future work.                                                                                                                                         In one project pertaining to self diffusion the aim is to                       analyze the effects of caging versus momentum feedback                          recollisions on the translational and rotational dynamics of                    nonspherical molecules in dense fluids.  The HCB model has been                 applied to gas phase reaction dynamics and it successfully                      interprets steric effects on cross sections in oriented                         molecule reactions.  Plans include extension of this model to                   incorporate energy bottlenecks in chemical reactions.  When the                 HCB model is applied to the analysis of structural order in                     liquids, it predicts how the solvent aligns around a solute.                    The work will be extended to analyze long and short range                       orientational order in liquids of nonspherical molecules.  The                  present analytical theory, combined with the computer                           simulations on precisely the same systems, provides an                          unobscured look at the properties of fluids of polyatomic                       molecules.
{'FirstName': 'Glenn', 'LastName': 'Evans', 'PI_MID_INIT': 'T', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Glenn T Evans', 'EmailAddress': 'glenn.evans@orst.edu', 'NSF_ID': '000194113', 'StartDate': '11/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Oregon State University', 'CityName': 'CORVALLIS', 'ZipCode': '973318655', 'PhoneNumber': '5417374933', 'StreetAddress': '1500 SW JEFFERSON AVE', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Oregon', 'StateCode': 'OR', 'CONGRESSDISTRICT': '04', 'CONGRESS_DISTRICT_ORG': 'OR04', 'ORG_UEI_NUM': 'MZ4DYXE1SL98', 'ORG_LGL_BUS_NAME': 'OREGON STATE UNIVERSITY', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8814170.xml'}