Learn More
Recently there has been a lot of interest in graph-based analysis. One of the most important aspects of graph-based analysis is to measure similarity between nodes in a graph. SimRank is a simple and influential measure of this kind, based on a solid graph theoretical model. However, existing methods on SimRank computation suffer from two limitations: 1)(More)
Achieving melting point around room temperature is important for applications of ionic liquids. In this work, molecular dynamics simulations are carried out to investigate the solid-liquid transition of ionic liquid 1-ethyl-3-methyl imidazolium bromide ([emim]Br) by direct heating, hysteresis, void-nucleation, sandwich, and microcanonical ensemble(More)
We use density functional theory to resolve the role of polyvinylpyrrolidone (PVP) in the shape-selective synthesis of Ag nanostructures. At the segment level, PVP binds more strongly to Ag(100) than Ag(111) because of a surface-sensitive balance between direct binding and van der Waals attraction. At the chain level, correlated segment binding leads to a(More)
We use molecular dynamics simulations to study the melting of pentane and hexane monolayers adsorbed on the basal plane of graphite. For both of these systems, the temperature-dependent structures and the melting temperatures agree well with experiment. A detailed analysis reveals that a mechanism involving the promotion of molecules to the second layer(More)
Recently there has been a lot of interest in graph-based analysis. One of the most important aspects of graph-based analysis is to measure similarity between nodes in a graph. SimRank is a simple and influential measure of this kind, based on a solid graph theoretical model. However, existing methods on SimRank computation suffer from two limitations: 1)(More)
Molecular dynamics simulations are carried out to study the interfacial profiles of alkali metal fluoride solutions (NaF, KF, RbF, and CsF) at 1 atm and 300 K. For these solutions, we find that the occupancy of the cations in the interfacial region is comparable to or greater than that of the F(-) anion. Cations that have weaker hydration abilities have(More)
  • 1