We are a theoretical chemistry research group in the Department of Chemistry at the University of Wisconsin - Madison. Our interests lie in applying the methods of equilibrium and non-equilibrium statistical mechanics, liquid state theory, and computer simulation to condensed matter and complex fluids. Current research includes multi-scale modeling of beta peptide, self-assembly process of beta peptide, ice-crystallisation , poly-electrolytes,disordered materials, biophysics, and polymers.

Group members

Professor Arun Yethiraj Dr. Chwen-Yang Shew Dr. Rajesh Khare Dr. Herb Fynewever Dr. Rakwoo Chang Dr. Kamakshi Jagannathan Dr. Bong June Sung Dr. Govardhan Reddy Mr. Jun Soo Kim Mr. Xiao Zhu Mr. Jagannath Mondal Dr. Yijie Li Mr. Zhe Wu

Research

In our laboratory, the techniques of statistical mechanics and computer simulation are applied to the study of problems of interest in macromolecular science. Research areas include:

Ice crystallisation and mechanism of Antifreezing Substances.
Self-assembly process of beta peptide
Electro-optical property of hyper-branched polymer
Polyelectrolyte solutions
Dynamics of fluids in disordered materials
Membrane biophysics
Diffusion and reaction in random media
Liquid crystal and polymer mixtures

Publications

If you are looking for a reference, you can access a list of Prof. Yethiraj's publications. Here is a list of some recent papers:

G. Reddy and A. Yethiraj, "Implicit and explicit solvent models for the computer simulation of dilute polymer solutions", Macromolecules (in press).pdf
A. Yethiraj, "A Monte Carlo simulation study of branched polymers", J. Chem. Phys. (in press).
K. Jagannathan, B. J. Sung, and A. Yethiraj, "Dynamics of probes in model glassy matrices", Phys. Rev. Lett. 97, 145503 (2006).pdf
S. Link, W-S. Chang, A. Yethiraj, and P. F. Barbara, "Anisotropic Diffusion of Elongated and Aligned Polymer Chains in a Nematic Solvent", J. Phys. Chem. B 110, 19799-19803 (2006).pdf
B. J. Sung and A. Yethiraj, "Lateral Diffusion and Percolation in Membranes", Phys. Rev. Lett. 96, 228103 (2006).pdf
G. Reddy, R. Chang, and A. Yethiraj, "Adsorption and dynamics of a single polyelectrolyte chain near a planar charged surface: Molecular dynamics simulations with explicit solvent", J. Chem. Theor. And Comput. 2, 630-636 (2006).pdf
Y. Tang, G. Cao. X. Chen, J. Yoo, A. Yethiraj, and Q. Cui, "A finite element framework for studying the mechanical response of macromolecules: Application to the gating of the mechanosensitive channel, MscL", Biophysical J. 91, 1248 (2006).pdf
R. Khare, P. Keblinski, and A. Yethiraj, "Molecular dynamics simulations of heat and momentum transfer at a solid-fluid interface: Relationship between thermal and velocity slip", Int J. Heat and Mass Transfer 49, 3401 (2006).pdf
R. Chang and A. Yethiraj, "Dynamics of chain molecules in disordered materials", Phys. Rev. Lett. 96, 107802 (2006).pdf
R. Chang and A. Yethiraj, "Dilute solutions of strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent", Macromolecules 39, 821-828 (2006). pdf
S. Link, W-S. Chang, A. Yethiraj, and P. F. Barbara, "Orthogonal Orientations for Solvation of Polymer Molecules in Smectic Solvents", Phys. Rev. Lett. 96, 017801 (2006). pdf
B. J. Sung and A. Yethiraj, "Integral equation theory for randomly coupled mutliblock copolymer melts: Effect of block size on the phase behavior", J. Chem. Phys. 123, 214901 (2005) pdf
B. J. Sung and A. Yethiraj, "Molecular dynamics simulations of non-classical kinetics in reversible diffusion-controlled bimolecular reactions", J. Chem. Phys. 123, 114503 (2005). pdf

Send a message to yethiraj@chem.wisc.edu if you would like reprints or preprints.

Miscellaneous

If you have questions about this server, please write to yethiraj@chem.wisc.edu.

Local pages

"Official" Arun Yethiraj page
List of Faculty
UW Madison phone book
Theoretical Chemistry Institute
Physical Chemistry Division
Department of Chemistry
University of Wisconsin