Theoretical Studies of Etching and Growth Dynamics at       Surfaces
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
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With support from this grant in the Theoretical and                             Computational Chemistry program, Dr. Garrison will investigate,                 via molecular dynamics simulations, the reactions of gases with                 solid surfaces in order to gain a microscopic and fundamental                   understanding of the atomic motions involved.  Emphasis will be                 placed on reactions that involve either the growth or                           destruction (etching) of the solid itself.  A fundamental                       understanding of this process is needed for the interpretation                  of experimental data ranging from the energy and angular                        distributions used in determining surface structures to the                     fragmentation patterns observed in the ejection process when                    large biomolecules are bombarded.  To realistically model these                 processes, however, it will first be necessary to unify the                     description of the many-body interaction potentials or force                    fields for these systems.  Hence, Dr. Garrison and her students                 will work on this problem by studing specific rhodium surfaces.                                                                                                 The relationship between the microscopic motion of atoms during                 chemical reactions at crystal surfaces and macroscopic                          observables such as reaction rates has been sought by                           experimentalists and theoreticians alike for the last several                   decades.  The development of such a relationship has been                       difficult for each research community.  Techniques for                          performing well-defined experiments at surfaces are only                        recently being perfected.  Theoretical methods for examining                    detailed reaction mechanisms are dependent upon the                             availability of reliable manybody interaction potentials.  Ab                   initio methods which can be successfully applied to define and                  the interaction between small numbers of atoms become                           cumbersome and computationally prohibitive for large ensembles                  of atoms.  Dr. Garrison expects to develop new theoretical                      approaches which may be applied to describing chemical                          reactions which occur at solid surfaces with an emphasis on                     those processes that involve either the growth or destruction                   of the solid itself.
{'FirstName': 'Barbara', 'LastName': 'Garrison', 'PI_MID_INIT': 'J', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Barbara J Garrison', 'EmailAddress': 'bjg@psu.edu', 'NSF_ID': '000421897', 'StartDate': '11/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
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{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
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