On the characterization of inhomogeneity of the density distribution in supercritical fluids via molecular dynamics simulation and data mining analysis.

摘要: We combined molecular dynamics simulation and DBSCAN algorithm (Density Based Spatial Clustering of Application with Noise) in order to characterize the local density inhomogeneity distribution supercritical fluids. The is an that capable finding arbitrarily shaped domains, where domains are defined as dense regions separated by low-density regions. domain distributions Ar system sub- conditions along 50 bar isobar associated occurrence a maximum fluctuation number particles domains. This coincides temperature, Tα, at which thermal expansion occurs. Furthermore, using Voronoi polyhedral analysis, we characterized structure results show increasing temperature below increase mainly border while inc...