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.

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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.

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This page is a summary of: Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments, Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry,
DOI: 10.1039/c7cp05715f.
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