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Release Mechanisms of Poly(ethylene glycol) Macroions from Aqueous Charged Nanodroplets

Jun Kyung Chung and Styliani Consta* Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7 J. Phys. Chem. B, 2012, 116 (19), pp 5777–5785

Mechanisms of Phase Transformations of TiO2 Nanotubes and Nanorods

Andrei Buin, Styliani Consta*, and Tsun-Kong Sham
Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7
J. Phys. Chem. C, 2011, 115 (45), pp 22257–22264

Submitting jobs on the theory cluster

Job Submission

To submit a 4 processor job on the cluster run the following command

qsub -N jobname -pe openmpi 4 submit_gromacs.bash

where submit_gromacs.bash is the following file in your work directory

Molecular modelling tutorial

A live debian system could be installed onto a memory key. Please, provide me with a key and I 'll burn a copy for you. Booting from the memory key you can make few runs without modifying your computer or installing additional software. Otherwise check www.gromacs.org and install Gromacs on your computer.

In the home directory of the default user styliani you can find an example of MD run using Gromacs package.

Open a terminal window.

~$ cd teaching

Files in the example directory

Teaching

CHEM 4444a "Computer Simulations in Chemistry" Fall

THE UNIVERSITY OF WESTERN ONTARIO
DEPARTMENT OF CHEMISTRY
CHEMISTRY 4444A/B-FALL 2010

CHEM 4444a-Computer Simulations in Chemistry

Rare event dynamics and reaction rates

Many processes in chemical and biological systems such as chemical reactions, conformational changes of macromolecules, nucleation processes in solution or in other condensed phases take place by infrequent fluctuations of the locations of the molecules in the solvent and the reactive system. Capturing these special fluctuations that finally determine the mechanism and rate of the process is a challenging problem in computations. This problem lies at the heart of chemistry.

Zhang Hui is leaving for an academic position in China

Group photo

Jun Chung, Daniella Mei, Styliani Constas, Serge Ayissi and Zhang Hui

Molecular simulations of the conformational behavior of 1-chloropropane adsorbed in Faujasite-type zeolite. 4490 project, 2009

The increased awareness of the environmental hazards of chlorinated halocarbons (CHCs) has led to the development of new separation and catalytic conversion processes of CHCs. Faujasite zeolite is the most widely used material in separation processes in petroleum industry and is a candidate for the catalytic decomposition of CHCs. In this project molecular simulations will be performed by inserting molecules of 1-chloropropane in the Faujasite zeolite matrix.

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