Prediction of Sorption and Diffusion in Zeolite Catalysts
{'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 is an exploratory study of the phenomena of sorption and                   diffusion of hydrocarbons in pentasil zeolites.  It is undertaken               as a first step towards the development of reliable methods for                 the quantitative prediction of these phenomena from microscopic                 structure and chemical constitution.  The systems                               methane/silicalite and butane/silicalite are investigated in                    depth, as test cases.  Powerful computational techniques                        (evaluation of configurational integrals, molecular dynamics,                   grand canonical ensemble Monte Carlo) are employed to simulate                  these systems at an atomistic level, deduce equilibrium sorption                isotherms and self-diffusion coefficients, and extend the                       fundamental understanding of underlying molecular mechanisms far                beyond its present status.  Theoretical predictions will be                     checked against available experimental evidence.  In addition, an               experimental effort will be initiated for the preparation of well               characterized, large crystal silicalite samples and the direct                  measurement of sorption and diffusion by gravimetric techniques.                The molecular simulation methods developed in this preliminary                  study are quite general.  Once their predictive power is                        established in well defined test systems, their application to a                wide variety of zeolites and sorbates will be straightforward.                  The long range objective of this research is to arrive at a self-               consistent microscopic picture of sorption and diffusion, useful                for the molecular engineering design of zeolite systems for                     separations and catalytic applications.
[{'FirstName': 'Doros N.', 'LastName': 'Theodorou', 'PI_MID_INIT': None, 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Doros N. Theodorou', 'EmailAddress': None, 'NSF_ID': '000106235', 'StartDate': '01/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}, {'FirstName': 'Alexis', 'LastName': 'Bell', 'PI_MID_INIT': 'T', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Alexis T Bell', 'EmailAddress': 'bell@cchem.berkeley.edu', 'NSF_ID': '000172916', 'StartDate': '01/01/1988', 'EndDate': None, 'RoleCode': 'Co-Principal Investigator'}]
{'Name': 'University of California-Berkeley', 'CityName': 'BERKELEY', 'ZipCode': '947101749', 'PhoneNumber': '5106433891', 'StreetAddress': '1608 4TH ST STE 201', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'California', 'StateCode': 'CA', 'CONGRESSDISTRICT': '12', 'CONGRESS_DISTRICT_ORG': 'CA12', 'ORG_UEI_NUM': 'GS3YEVSS12N6', 'ORG_LGL_BUS_NAME': 'REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE', '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': '8718027.xml'}