Modeling Complex Supercritical Fluids
{'Code': '07020000', 'Directorate': {'Abbreviation': 'ENG', 'LongName': 'Directorate For Engineering'}, 'Division': {'Abbreviation': 'CBET', 'LongName': 'Div Of Chem, Bioeng, Env, & Transp Sys'}}
{'SignBlockName': 'Robert M. Wellek', 'PO_EMAI': None, 'PO_PHON': None}
This project is aimed at developing new predictive models for the               thermodynamic properties of complex supercritical fluid systems.                Lattice-gas models are developed for systems in which multiple fluid            phases are formed.  The effects of polar and hydrogen-bonding solvents          and solutes are modeled by the use of orientationally asymmetric                interaction energies.  New methods are used to compute the models'              properties and to account for the far-reaching effects of the critical          anomalies in these systems.  These methods are based on mean-field              renormalization techniques that will, for the first time, be extended           to molecular models in which size and orientational effects are                 present.  In this research, the PI identifies the sources of error in           existing group-contribution models for mixture properties.                      Furthermore, the PI develops, using interaction-site potentials,                rigorous group-interaction models for predicting the excess properties          of aqueous solutions of hydrocarbons and organics when experimental             data are unavailable.  Monte Carlo and molecular dynamics simulations           are used.  Although the focus of this work is on mixtures at moderate           pressures, the group-interaction models are also applicable at high             pressures.  In particular, they can be used to predict significant              physical properties, such as limiting infinite dilution activity                coefficients.  In the research, these "data" are used to determine the          parameters in the lattice-gas models, thereby yielding predictive               methods for complex supercritical fluid systems.
{'FirstName': 'Patrick', 'LastName': 'McMahon', 'PI_MID_INIT': 'D', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Patrick D McMahon', 'EmailAddress': None, 'NSF_ID': '000208582', 'StartDate': '11/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Wisconsin-Madison', 'CityName': 'MADISON', 'ZipCode': '537151218', 'PhoneNumber': '6082623822', 'StreetAddress': '21 North Park Street', 'StreetAddress2': 'Suite 6301', 'CountryName': 'United States', 'StateName': 'Wisconsin', 'StateCode': 'WI', 'CONGRESSDISTRICT': '02', 'CONGRESS_DISTRICT_ORG': 'WI02', 'ORG_DUNS_NUM': '161202122', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF WISCONSIN SYSTEM', 'ORG_PRNT_DUNS_NUM': '041188822'}
{'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': '8714841.xml'}