A Ubiquitous Tool for Education in Chemical Dynamics Simulations

By Yu Zhuang, William L. Hase, P. Khadka, U. Lourderaj and Sailesh Baidya.

Published by Ubiquitous Learning: An International Journal

Format	Price
Article: Print	$US10.00
Article: Electronic	$US5.00

Chemical dynamics simulation is essential in a broad range of science and engineering investigations, and hence essential for science and engineering education. Many chemical dynamics simulations are very time consuming and require high performance computing systems, which, however, are not as affordable, and hence as ubiquitously accessible, as desk top or laptop computers. We present a cycberinfrastructure for chemical dynamics simulations which has a web portal, a high performance computing cluster, and optimized software and user interfaces that provide access to our software/hardware resources for user-friendly and worry-free simulation set-up, submission, and post-simulation analysis. This provides an effective and ubiquitously accessible education tool for both students and educators engaged in chemical dynamics simulations.

Keywords:	Chemical Dynamics Simulation, Cyberinfrastructre, Web Portal, High Performance Computing, User-Friendly, Ubiquitous Access

Ubiquitous Learning: An International Journal, Volume 1, Issue 3, pp.57-62. Article: Print (Spiral Bound). Article: Electronic (PDF File; 1.612MB).

Yu Zhuang

Associate Professor, Department of Computer Science, Texas Tech University, Lubbock, Texas, USA

Dr. Yu Zhuang is an associate professor of Computer Science at Texas Tech University. He received his Ph.D. in Mathematics and Ph.D. Computer Science both in 2000 from Louisiana State University. His research interests include high performance computing, scientific computing, parallel computing, computational mathematics, numerical analysis, and computational chemistry.

Dr. William L. Hase

Robert A. Welch Professor, Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA

Dr. Hase is Robert A. Welch Professor in the Department of Chemistry and Biochemistry at Texas Tech University. His research interests include theory of unimolecular and intramolecular dynamics, computer simulation of organic and biochemical reactions, gas-surface collisions energy transfer and chemical reactions at interfaces, and web-based computing. Dr. Hase’s research group simulates the dynamics of molecular motion and chemical reaction at an atomistic, microscopic level.

P. Khadka

Burlington Coat Factory, Burlington, New Jersey, USA

Prashant Khadka is a graduate of Texas Tech University with a Master’s degree in Software Engineering.

U. Lourderaj

Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, Texas, USA

Sailesh Baidya

Graduate Student, Department of Computer Science, Texas Tech University, Lubbock, Texas, USA

Mr. Sailesh Daidya is a Master’s student in the Department of Computer Science at Texas Tech University. His interests include human-machine interface, grid computing, cloud computing, and system administration and programming.