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Molecular Dynamics Simulation of Two Toluene Molecules in Vacuum Using GROMACS
Prasha Maskey (1) (1) St. Xavier’s College, Loyola Campus — Kathmandu, Nepal Toluene is an extensively used solvent for chemical synthesis and pharmaceutical production. In spite of its abundant use, the dynamics of its bimolecular interactions remain insufficiently characterised in scientific literature. In this study, GROMACS was employed to investigate collision dynamics between two molecules of toluene to identify energy exchange mechanisms. This draws a simple analogy to
Apr 61 min read
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