Engineering Initiation Award:  Group-Interaction Models for Liquid Mixtures
{'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}
Technical Summary: The objectives of this project are:  (1) Identify            the sources of error in existing group-contribution models for the              thermodynamic properties used in chemical process design; (2) develop,          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;               (3) employ N, p, T Monte Carlo and molecular dynamics simulations               to determine the fundamental limitations on the predictive                      capability of group-interaction and group-contribution models;                  (4) use simulations and molecular perturbation theory to study                  the effect of the choice of interaction-sites on predictions for                excess properties and to develop a table of group-interaction                   parameters from experimental mixture data; (5) suggest how                      simplified engineering equations for activity coefficients can be               modified to account for the influence of intramolecular structure               on both the combinatorial and residual contributions; (6) develop               a practical design tool by combining the rigorous molecular                     theory with the engineering correlative approach, in particular,                use the new group-interaction models to predict significant                     physical properties, such as infinite dilution activity                         coefficients, at the temperatures of interest; and (7) use simple               activity coefficient models to predict the composition                          dependence.
{'FirstName': 'Patrick', 'LastName': 'McMahon', 'PI_MID_INIT': 'D', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Patrick D McMahon', 'EmailAddress': None, 'NSF_ID': '000208582', 'StartDate': '08/01/1987', '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': '8708940.xml'}