Three proposed molecular dynamics simulation projects on Pi system - Prof. Sun Huai, School of Chemistry and Chemical Engineering
Project:  Three proposed molecular dynamics simulation projects on Pi system
Abstract:  Along with the rapid advances of computer technologies, molecular dynamics simulations have been extended to greater application areas. The time and length scales of simulation have been raised by several magnitudes in recent years. However, it is still very difficult to reach the large scales by using workstations or small clusters. The High Performance Computer π provides a unique opportunity for us to do the large scale simulations. We are conducting three projects on the π system: 1) Predicting surface concentrations and critical micelle concentrations of surfactant solutions, 2) Using enhanced sampling techniques to simulate initial chemical reactions in zeolite synthesizes, 3) Studying the structures and properties of surfactant and polymers on the interfaces. In these projects, it is planned to use the π to push the simulation time and length scales to a new level so that the simulated data can be directly compared with the experimental data. It is hoped that these simulations can also be used to help developing and validating new simulation techniques.

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