Microsecond molecular dynamics simulations of the kinetic pathways of gas hydrate formation from solid surfaces.

Abstract

In this paper, we report microsecond molecular dynamics simulations of the kinetic pathway of CO(2) hydrate formation triggered by hydroxylated silica surfaces. Our simulation results show that the nucleation of the CO(2) hydrate is a three-stage process. First, an icelike layer is formed closest to the substrates on the nanosecond scale. Then, on the… (More)
DOI: 10.1021/la105088b

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