Project Period
April 1, 1006-March 31, 2001
Level of Access
Open-Access Report
Grant Number
0549187
Submission Date
5-26-2001
Abstract
Jayendran Rasaiah of the University of Maine is supported by an award from the Theoretical and Computational Chemistry program with partial funding provided by the Experimental Program to Stimulate Competitive Research for the development of computational methods to simulate water and other solvents in confined systems, such as carbon nanotubes and the interior of proteins. Other systems which are being studied include capillary evaporation of water between hydrophobic plates, water near surfaces and water between charged membranes. The development of better water potentials for a variety of applications is a major goal of the research. Rasaiah is also developing efficient and accurate methods to analyze the chemical potential of water using a combination of particle insertion and multiple histograms for insertion and removal of particles. The work is having a broader impact on our understanding of water in confined spaces, a common situation in biological systems.
Rights and Access Note
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Recommended Citation
Rasaiah, Jayendran C., "Computer simulations of confined systems" (2001). University of Maine Office of Research Administration: Grant Reports. 264.
https://digitalcommons.library.umaine.edu/orsp_reports/264
Included in
Rights Statement
Additional Participants
Post-doc
Guogang Feng
Graduate Student
Aparna Waghe
Hao Yin
Seneviratne Samaratunga
Undergraduate Student
Dylan Suvlu
Technician, Programmer
Stephen Fortune
Other Participant
Indira Silwal
Other Collaborators or Contacts
Gerhard Hummer, Chemical Physics Division, NIDDK, National Institutes of Health, Bethesda, MD
Jan. Miller, Department of Metallurgy, University of Utah, Salt Lake City, UT
Hao Du, Graduate student Department of Metallurgy, University of Utah, Salt Lake City, UT
Jianjun Zhu, Research Associate, Department of Chemistry, State University of New York, Stony Brook, NY.
Dev Thirumalai, I.P.S.T., University of Maryland, College Park, MD
Song Hi Lee, Department of Chemistry, Kyung Sung University, Pusan, S.Korea.
Subramaniann Vatheewaran, Rensselaer Polytechnic Institute, Troy, NY
Marius Clore, Chemical Physics Division, NIDDK, National Institutes of Health, Bethesda, MD
Touradj Solouki, Dept of Chemistry, University of Maine
Jan Szulejko, Dept of Chemistry, University of Maine