Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments

Siddharth Gautam, Thu Le, Alberto Striolo, David Cole
  • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry
  • DOI: 10.1039/c7cp05715f

Comparison of experiments and computer simulations to understand molecular motion in nano-pores

What is it about?

Computer simulations are usually employed to aid and interpret experimental results. Here we go a step further by directly calculating experimental quantities accessible in neutron scattering experiments and comparing them with the experimental data. The experiments show that motion of propane in silica nano-pores gets faster at higher pressure, a behavior that is contrary to the behavior of bulk propane. Experimentally accessible quantities calculated from the simulation confirm this and provide an explanation to this observation.

Why is it important?

This is an important example of how computer simulations can aid experiments better when quantities accessible in the experiments are calculated from the simulations.

The following have contributed to this page: Siddharth Gautam