Award Abstract #0535656
Cyberinfrastructure and Research Facilities: Developing Collaboratory Tools to Facilitate Multi-Disciplinary, Multi-Scale Research in Environmental Molecular Sciences

NSF Org:	CHE Division of Chemistry
Initial Amendment Date:	September 7, 2005
Latest Amendment Date:	April 1, 2008
Award Number:	0535656
Award Instrument:	Continuing grant
Program Manager:	Robert L. Kuczkowski CHE Division of Chemistry MPS Directorate for Mathematical & Physical Sciences
Start Date:	September 15, 2005
Expires:	August 31, 2010 (Estimated)
Awarded Amount to Date:	$2318552
Investigator(s):	Karl Mueller ktm2@psu.edu (Principal Investigator) Barbara Garrison (Co-Principal Investigator) C. Giles (Co-Principal Investigator) Prasenjit Mitra (Co-Principal Investigator)
Sponsor:	Pennsylvania State Univ University Park 110 Technology Center Building UNIVERSITY PARK, PA 16802 814/865-1372
NSF Program(s):	SCI TESTBEDS, PROJECTS, CHEMICAL INSTRUMENTATION
Field Application(s):
Program Reference Code(s):	OTHR, HPCC, 9217, 7569, 0000
Program Element Code(s):	7368, 1978, 1938

ABSTRACT

Karl Mueller, Barbara Garrison, C. L. Giles, and Prasenjit Mitra of Pennsylvania State University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This project represents a multidisciplinary approach to linking kinetic information in environmental chemistry across spatial and temporal scales. The main goal is to integrate experimental, analytical, and simulation results performed on systems from molecular to field scales in order to approximate the complex interactions controlling the fate and transport of contaminants. A federated database will be developed at the Center for Environmental Kinetics Analysis, and NSF-supported Environmental Molecular Science Institute, to improve communication among scientists working in various disciplines and at vastly different scales.

An easily queried, intelligent database can provide access to critically relevant data for a diverse community of users, enabling these users to achieve higher order scientific goals, namely, validation of results and generation of new scientific questions. In this project, a team of chemists and experts in information technology will design such a database for ready access and use, automate the uploading and collection of data, design and build a search engine and digital library for active data and information acquisition, create an interface for conducting experiments, and develop an intelligent user interface.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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Nangia, S. and Garrison, B.J..  "Reaction rates and dissolution mechanisms of quartz as a function of pH,"  J. Phys. Chem. A,  v.112,  2008,  p. 2027.

S. Nangia, N. M. Washton, K. T. Mueller, J. D. Kubicki, and B. J. Garrison.  "Study of a Family of 40 Hydroxylated beta-Cristobalite Surfaces Using Empirical Potential Energy Functions ,"  Journal of Physical Chemistry, Part C,  v.111,  2007,  p. 5169.


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