Prediction of the boiling and critical points of polycyclic aromatic hydrocarbons via Wang-Landau simulations and machine learning
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.11.030
Abstract: Abstract We use molecular simulations and machine learning to determine the vapor-liquid equilibria (VLE) properties of polycyclic aromatic hydrocarbons (PAHs). First, we perform Hybrid Monte Carlo Wang-Landau (HMC-WL) simulations on reference PAHs and evaluate VLE… read more here.
Keywords: simulations machine; aromatic hydrocarbons; machine; machine learning ... See more keywords
Wang–Landau approach to the simulation of water clusters
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Simulation"
DOI: 10.1080/08927022.2018.1506119
Abstract: ABSTRACT The Wang–Landau Monte Carlo method [Wang FG, Landau DP. Efficient, multiple-range random walk algorithm to calculate the density of states. Phys Rev Lett. 2001;86:2050-2053; Determining the density of states for classical statistical models: a… read more here.
Keywords: wang landau; water; simulation water; water clusters ... See more keywords
Control of accuracy in the Wang-Landau algorithm.
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DOI: 10.1103/physreve.96.043307
Abstract: The Wang-Landau (WL) algorithm has been widely used for simulations in many areas of physics. Our analysis of the WL algorithm explains its properties and shows that the difference of the largest eigenvalue of the… read more here.
Keywords: wang landau; landau algorithm; control accuracy; accuracy wang ... See more keywords
Estimating the partition function zeros by using the Wang-Landau Monte Carlo algorithm
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the Korean Physical Society"
DOI: 10.3938/jkps.70.561
Abstract: The concept of the partition function zeros is one of the most efficient methods for investigating the phase transitions and the critical phenomena in various physical systems. Estimating the partition function zeros requires information on… read more here.
Keywords: wang landau; landau monte; function zeros; partition function ... See more keywords