U.S.-U.K. Cooperative Research: Computer Simulations of     Nonpolar and Polar Flexible Model Compounds
{'Code': '01090000', 'Directorate': {'Abbreviation': 'O/D', 'LongName': 'Office Of The Director'}, 'Division': {'Abbreviation': 'OISE', 'LongName': 'Office Of Internatl Science &Engineering'}}
{'SignBlockName': 'Pierre Perrolle', 'PO_EMAI': None, 'PO_PHON': None}
This award will support ongoing collaboration in statistical                    mechanics between Dr. Sohail Murad, University of Illinois at                   Chicago and Dr. J. G. Powles, University of Kent at                             Canterbury, England.  The objective of this project is to                       carry out a comprehensive study of the effect of molecular                      flexibility on the static and dynamic properties of small                       polar and nonpolar molecules.  It is well known that to model                   accurately, larger molecules (e.g n-butane) one must account                    for molecular flexibility.  However some recent studies appear                  to indicate that even vibrational flexibility of otherwise                      rigid molecules may be important, especially for some dynamic                   properties.  The investigators will examine this question.                                                                                                      The proposed studies will be carried out on diatomic and                        triatomic molecules, with point charges placed appropriately                    to mimic polar molecules.  The models will include bond                         stretching and bond angle bending.  The liquid state will be                    examined using both equilibrium and nonequilibrium molecular                    dynamics.  This will make it possible to investigate a wide                     range of properties.  By comparing results for rigid molecules                  to those with different degrees of flexibility, the                             investigators hope to identify properties most sensitive to                     flexibility for more detailed analysis.  This proposed project                  represents a collaboration between two highly qualified                         researchers, that is likely to result in a better                               understanding of the thermodynamic and transport properties of                  small molecules, especially those with vibrational degrees of                   freedom.
{'FirstName': 'Sohail', 'LastName': 'Murad', 'PI_MID_INIT': None, 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Sohail Murad', 'EmailAddress': 'murad@iit.edu', 'NSF_ID': '000263867', 'StartDate': '05/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Illinois at Chicago', 'CityName': 'CHICAGO', 'ZipCode': '606124305', 'PhoneNumber': '3129962862', 'StreetAddress': '809 S MARSHFIELD AVE M/C 551', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Illinois', 'StateCode': 'IL', 'CONGRESSDISTRICT': '07', 'CONGRESS_DISTRICT_ORG': 'IL07', 'ORG_UEI_NUM': 'W8XEAJDKMXH3', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF ILLINOIS', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '594600', 'Text': 'UNITED KINGDOM'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8721785.xml'}