Phase Diagrams of Fluid Mixtures by Simulation
{'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}
Research Summary:  The objective of this project is the investigation           of phase equilibrium properties of fluid mixtures by computer                   simulation in a new ensemble.  The Gibbs ensemble Monte Carlo                   simulation technique enables the direct determination of the                    properties of two coexisting fluid phases (e.g., a liquid at                    equilibrium with its vapor) from a single computer experiment.  The             first part of this project will be the extension of the Gibbs                   technique to multicomponent systems.  The method will then be applied           for the determination of the effect of intermolecular potential                 parameters (size, shape and polarity of the components of a                     mixture) on the mixture critical curves and the presence of                     azeotropes, liquid-liquid and fluid-fluid immiscibility gaps.                   By selecting appropriate models for the intermolecular                          interactions, the behavior of systems that approximate real                     mixtures of engineering interest will then be studied.                          Finally, a comparison between direct computer simulation                        results and theoretical or semi-empirical models will be                        performed.                                                                                                                                                      Innovation/Novelty:  The Gibbs method (recently proposed by the                 PI) is the first practical technique available for exact determination          of phase equilibria in complex systems with given intermolecular                interactions.  Until now, the calculation of phase equilibria from              simulation was extremely difficult because a large number of laborious          free-energy determinations was required.  This research will provide            extensive phase equilibrium data on well-defined model systems.  Such           data are not currently available, despite the significant role they             can play in the development of improved theoretical and semi-empirical          models for the thermodynamic behavior of fluids.  In addition,                  realistic mixtures of engineering importance will be studied for the            first time by exact simulation methods.                                                                                                                         Technical Impact and Significance:  Detailed knowledge of the phase             behavior of fluid mixtures is needed for the efficient design and               operation of many separation processes in chemical engineering (e.g.,           distillation, liquid-liquid extraction, enhanced oil recovery), but             similar needs may arise in many other fields, including geophysics,             biomedicine and the study of dense planetary atmospheres.  The                  proposed research will significantly contribute to the development of           molecular simulation techniques (to complement experiment and theory)           for this purpose.  The new simulation methodology can also find                 applications for the molecular-based study of a wide range of                   industrially important phenomena.  Examples of such possibilities               would be the study of adsorption by solids and physical equilibria in           microporous catalysts (relevant for the oil and chemical process                industries), micelle formation and stability in surfactant sytems               (important for the cosmetics and pharmaceuticl industries, as well as           for the study of living systems), and equilibria in the presence of             semi-permeable membranes (significant for the development of new                separation methods for the biotechnology industry).
{'FirstName': 'Athanassios', 'LastName': 'Panagiotopoulos', 'PI_MID_INIT': 'Z', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Athanassios Z Panagiotopoulos', 'EmailAddress': 'azp@princeton.edu', 'NSF_ID': '000099357', 'StartDate': '07/01/1987', 'EndDate': None, 'RoleCode': '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': '141400', 'Text': 'INTERFAC PROCESSES & THERMODYN'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8708734.xml'}