• Bridging scales with thermodynamics: From nano to macro 

      Kjelstrup, Signe; Schnell, Sondre K.; Vlugt, Thijs J.H.; Simon, Jean-Marc; Bardow, André; Bedeaux, Dick; Trinh, Thuat (Journal article; Peer reviewed, 2014)
      We have recently developed a method to calculate thermodynamic properties of macroscopic systems by extrapolating properties of systems of molecular dimensions. Appropriate scaling laws for small systems were derived using ...
    • Equilibrium properties of the reaction H2=2H by classical molecular dynamics simulations 

      Skorpa, Ragnhild; Simon, Jean-Marc; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2014)
      We have developed a classical molecular dynamics model for the hydrogen dissociation reaction, containing two- and three-particle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for ...
    • Kirkwood-Buff integrals from molecular simulation 

      Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Simon, Jean-Marc; Vlugt, Thijs J.H. (Journal article; Peer reviewed, 2019)
      The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial ...
    • Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects 

      Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Moultos, Othonas A.; Economou, Ioannis; Vlugt, Thijs J.H.; Simon, Jean-Marc (Peer reviewed; Journal article, 2020)
      Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires ...
    • Size and shape effects on the thermodynamic properties of nanoscale volumes of water 

      Strøm, Bjørn; Simon, Jean-Marc; Schnell, Sondre Kvalvåg; Kjelstrup, Signe; He, Jianying; Bedeaux, Dick (Journal article; Peer reviewed, 2017)
      Small systems are known to deviate from the classical thermodynamic description, among other things due to their large surface area to volume ratio compared to corresponding big systems. As a consequence, extensive ...
    • Thermodynamic Characterization Of Two Layers Of CO2 On A Graphite Surface 

      Trinh, Thuat; Bedeaux, Dick; Simon, Jean-Marc; Kjelstrup, Signe (Journal article; Peer reviewed, 2014)
      We find by examination of density profiles that carbon dioxide adsorbs on graphite in two distinct layers. We report the activity coefficient, entropy and enthalpy for CO2 in each layer using a convenient computational ...