|Institute:||Centre for Nano and Micro Mechanics (CNMM),
LAMMPS is an open source molecular dynamics simulation package distributed by Sandia National Laboratories.
Thanks to CAS@Home, a research group at CNMM, Tsinghua University, is using a general purpose LAMMPS job submission interface to run several different projects that require large scale molecular dynamics simulations.
The first LAMMPS project to be run like this by CNMM aims to perform atomistic simulations to study molecular gas diffusion and transport through nanoscale channels. The researchers on this project include Yu Wan and Josef Ellingsen, the principal investigator is Zhiping Xu.
Credit: Yu Wan and Zhiping Xu/Tsinghua University
The motivation behind this research is to design high-efficiency and low-cost filtration to remove volatile organic compounds (VOCs) from nitrogen and oxygen. In other words, this is fundamental research in new ways of filtering potentially dangerous chemical substances out of the air we breathe.
The filters being studied are based on hierarchical networks involving nanostructured materials. The calculations carried out by the volunteers, when analysed statistically, can provide free energy profiles for molecular diffusion.
The LAMMPS/BOINC job submission interface used in these studies is developed in collaboration between the Institute of High Energy Physics, CAS, Space Science Laboratory, UC Berkeley, and CNMM, Tsinghua University. The LAMMPS/BOINC interface is freely available for other scientists to use and adapt for their own research. For more information please contact CAS@home.