Research Projects Supported by HKU's High Performance Computing Facilities
Project Title:
“Non-equilibrium Molecular Dynamics Simulation of Ion Transport in
Nanostructures”
“Molecular Simulation of Nanometals”
The technique employed
is molecular dynamics, which solves the Newton’s equations of motions of a
many body system. Non-equilibrium means that an external electric field is
present to move the ions and accelerate changes to be observable. Ionic
mobility in nanostructures are important in materials science (e.g. lithium
battery, fuel cells) and in biology (e.g. ion channels in membranes).
Mixed metal nanoparticles have properties different than bulk metals. Mixed
metals such as platinum-cobalt are investigated for their structural
properties. These materials can have catalytic activity (e.g. in a fuel cell
electrode) and magnetic properties (e.g. in recording media).
Using advanced
computational techniques to tackle important scientific and technological
problems, the research project will bring international attention to HKU’s
research and academic activities. Through international peer reviewed
publications and conferences, the results are disseminated and promote HKU’s
image. On the subject matter of the project, there have been invitations to
present at meetings, to write review articles, to referee publications and
grant proposals at the international level.
The results of the project can be useful for experimental studies in
important scientific and technology areas such as materials and biophysics.
In the long run, community will benefit from these research, e.g. batteries
of longer life.
Papers published, e.g.:
1. Y.W. Tang, T. Szalai, and K.-Y. Chan, “Diffusivity
and Conductivity of a Solvent Primitive Model Electrolyte in a Nanopore by
Equilibrium and Nonequilibrium Molecular Dynamics Simulations”, J. Phys.
Chem. A 105 (2001) 9616-9623.
2. Y.W. Tang, T. Szalai, and K.-Y. Chan,
“Non-Equilibrium Molecular Dynamics Simulation Study of the Frequency
Dependent Conductivity of a Primitive Model Electrolyte in a Nanopore”,
Molec. Phys., 100 (2002) 1497-1505.
3. Y.W. Tang, K.-Y. Chan, and I. Szalai,
“One-dimensional Capacitance Behavior of Electrolytes in a Nanopore”, Nano
Letters, 3(2) (2003) 217-221.4. Y.H. Chui and K.-Y. Chan, “Analyses of
Surface and Core Atoms in a Platinum Nanoparticle”, Phys. Chem. Chem. Phys.,
5 (2003) 2869-2874.)
RGC grants awarded (e.g. “Electrolytes in Nanopores” 1999-2002, “Mixed Metal
Nanoparticles in Fuel Cell Electrode Reactions”)
“Electrolytes in Nanostructures” Chapter in “Nano-Surface Chemistry”, edited by Morton Rosoff, Marcel and Dekker, 2001.
Invited Talks:
1. Department of Biophysics, Rush Medical Centre, Chicago, 1998.
2. "Activity and Structure of Confined Electrolytes", Division of Physical Chemistry, 1999 Spring Meeting of the American Chemical Society, Anaheim, U.S.A., March 21-25.
3. "Molecular Simulation Techniques", 195th Electrochemical Society Meeting, Seattle, U.S.A., May 2-8, 1999.
4. Pacifichem 2000 Symposium, (December 14-19, 2000, Honolulu), Symposium on “Fluids at Interfaces”, The 2000 International Chemical Congress of Pacific Basin Societies.
5. Workshop on “Electrochemical Interfaces”, 3-5 May 2001, Brigham Young University, Provo, Utah, U.S.A.
6. Yangtze Conference on Fluids and Interfaces, Oct. 12-18, 2002. 7. International Symposium on Large-Scale Computing Methods for Materials Chemistry and Bioscience, Tohoku University, Sendai, Japan, Nov. 27, 2003.)
The HPC Cluster can provide extra computational time and power to speed up progress of the project, especially for simulations with thousands of molecules.