2-10　Evaluation of Coal Dilatation by the Addition of Organic Compounds using Molecular Dynamics Simulation

Abstract

It has been reported that addition of organic compounds to a caking coal affected coal dilatation. However, the effects of organic compounds on coal dilatation has not been studied at the molecular level. In this presentation, the density of model coal structure with the various organic compounds were calculated using a molecular dynamics simulation. As a result, the simulation showed that the organic compounds added to the caking coal reduced the density of model coal structure. Furthermore, it was confirmed that there was a good correlation between the calculation results and the experimental results.