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ms2: A molecular simulation tool for thermodynamic properties, release 3.0
TLDR
A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011; Glass et al. 2014) is presented. Expand
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Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.
TLDR
We present a round robin study on molecular simulations of thermodynamic properties of uids. Expand
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Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics
ABSTRACT An equation of state is presented for describing thermodynamic properties of the Lennard-Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed usingExpand
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Marbles in Inaction: Counterfactual Simulation and Causation by Omission
TLDR
We extend the counterfactual simulation model of causal judgment (Gerstenberg, Goodman, Lagnado, & Tenenbaum, 2014) to handle the second problem. Expand
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Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
TLDR
Data on the thermophysical properties of Lennard-Jones fluid, which were sampled with molecular dynamics and Monte Carlo simulations, were reviewed and assessed. Expand
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Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory.
A systematic study of interfacial properties of binary mixtures of simple fluids was carried out by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are described byExpand
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MolMod – an open access database of force fields for molecular simulations of fluids
ABSTRACT The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de and contains intermolecular force fields for over 150 pure fluids at present. It was developedExpand
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Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory
The vapor–liquid interface of the Lennard-Jones truncated and shifted (LJTS) fluid with a cutoff radius of 2.5σ is investigated for temperatures covering the range between the triple point and theExpand
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Molecular Dynamics Simulation Study of Mechanical Effects of Lubrication on a Nanoscale Contact Process
Using molecular dynamics simulation, we study the effect of a lubricant on indentation and scratching of a Fe surface. By comparing a dry reference case with two lubricated contacts—differing in theExpand
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Preemption in Singular Causation Judgments: A Computational Model
TLDR
We propose a new measure of causal attribution and embed it into the structure induction model of singular causation (SISC; Stephan & Waldmann, 2014). Expand
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