Industry/University Collaboration:  Mixtures of Polar and   Associating Liquids
{'Code': '07020000', 'Directorate': {'Abbreviation': 'ENG', 'LongName': 'Directorate For Engineering'}, 'Division': {'Abbreviation': 'CBET', 'LongName': 'Div Of Chem, Bioeng, Env, & Transp Sys'}}
{'SignBlockName': 'Jeffrey Foltz', 'PO_EMAI': 'jfoltz@nsf.gov', 'PO_PHON': '7032924231'}
This project is aimed at developing a predictive theory for the                 thermodynamics and phase equilibria of fluid mixtures in which                  molecular association, due to H-bonding and complexing is important.            A simple and successful theory has been derived recently for such               mixtures; this is developed for practical use in the form of an                 equation of state.  Fundamental aspects of the research include the             development of more realistic intermolecular force models and an                extension to multiple binding sites in a molecule.  The proposed                equation of state uses a reference term that includes the effects of            association as well as those of the repulsive forces.  Extensive                comparisons with experimental data and with existing equations of               state are presented.  In parallel, the investigators carry out both             molecular dynamics and Monte Carlo computer simulations of such                 fluids, in order to test both the theory and the force models.                  Included in the investigations is a study of adsorption and surface             tension at fluid-fluid interfaces for such fluids.  This work is an             Industry-University Collaboration between Cornell and the Exxon                 Research and Engineering Company.                                                                                                                               Existing equations of state are, almost without exception, based on             the idea of a reference fluid of hard molecules (usually hard spheres)          that exhibit repulsive forces only.  Such an equation cannot describe           substances in which molecular association occurs due to strongly                attractive off-center sites.  Such association occurs in a wide                 variety of industrially important substances.  The current method of            dealing with this problem is to use the existing equations of state             with the addition of the "chemical" approximation, in which chemical            reactions are postulated to account for the association.  This                  introduces temperature dependent equilibrium constants into the                 equations.  In practice, these may not be available from independent            experiments and must be fitted to thermodynamic data.  This results in          a method of little predictive value, particularly for multicomponent            solutions.  The proposed work is aimed at replacing such methods by a           physical approach that is soundly based in statistical mechanics and            has greater predictive value.
[{'FirstName': 'Keith', 'LastName': 'Gubbins', 'PI_MID_INIT': 'E', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Keith E Gubbins', 'EmailAddress': 'keg@ncsu.edu', 'NSF_ID': '000263114', 'StartDate': '10/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}, {'FirstName': 'William', 'LastName': 'Streett', 'PI_MID_INIT': 'B', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'William B Streett', 'EmailAddress': None, 'NSF_ID': '000355661', 'StartDate': '10/15/1987', 'EndDate': None, 'RoleCode': 'Co-Principal Investigator'}]
{'Name': 'Cornell University', 'CityName': 'ITHACA', 'ZipCode': '148502820', 'PhoneNumber': '6072555014', 'StreetAddress': '341 PINE TREE RD', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'New York', 'StateCode': 'NY', 'CONGRESSDISTRICT': '19', 'CONGRESS_DISTRICT_ORG': 'NY19', 'ORG_UEI_NUM': 'G56PUALJ3KT5', 'ORG_LGL_BUS_NAME': 'CORNELL UNIVERSITY', 'ORG_PRNT_UEI_NUM': None}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '1414', 'Text': 'INTERFAC PROCESSES & THERMODYN'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8714003.xml'}