• 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 ...
    • 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 ...
    • Mechanical instability of monocrystalline and polycrystalline methane hydrates 

      Wu, Jianyang; Ning, Fulong; Trinh, Thuat; Kjelstrup, Signe; Vlugt, Thijs J.H.; He, Jianying; Skallerud, Bjørn Helge; Zhang, Zhiliang (Journal article; Peer reviewed, 2015)
      Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well as ductile flow accompanying hydrate dissociation in artificial polycrystalline methane hydrates ...
    • Mechanical properties of bi- and poly-crystalline ice 

      Cao, Pinqiang; Wu, Jianyang; Zhang, Zhisen; Fang, Bin; Peng, Li; Li, Tianshu; Vlugt, Thijs J.H.; Ning, Fulong (Journal article; Peer reviewed, 2018)
      A sound knowledge of fundamental mechanical properties of water ice is of crucial importance to address a wide range of applications in earth science, engineering, as well as ice sculpture and winter sports, such as ice ...
    • Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice 

      Cao, Pinqiang; Ning, Fulong; Wu, Jianyang; Cao, Boxiao; Li, Tianshu; Sveinsson, Henrik Andersen; Liu, Zhichao; Vlugt, Thijs J.H.; Hyodo, Masayuki (Peer reviewed; Journal article, 2020)
      Water ice and gas hydrates can coexist in the permafrost and polar regions on Earth and in the universe. However, the role of ice in the mechanical response of ice-contained methane hydrates is still unclear. Here, we ...
    • Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations 

      Waage, Magnus Heskestad; Vlugt, Thijs J.H.; Kjelstrup, Signe (Journal article, 2017)
      Molecular Monte Carlo simulations are used to compute the three-phase (hydrate–liquid water–gas) equilibrium lines of methane and carbon dioxide hydrates, using the Transferable Potentials for Phase Equilibria model for ...
    • Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface 

      Trinh, Thuat; Vlugt, Thijs J.H.; Hagg, May-Britt; Kjelstrup, Signe; Bedeaux, Dick (Journal article; Peer reviewed, 2013)
      We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to ...
    • Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation 

      Dawass, Noura; Wanderley, Ricardo Ramos; Ramdin, Mahinder; Moultos, Othonas A.; Knuutila, Hanna K; Vlugt, Thijs J.H. (Peer reviewed; Journal article, 2020)
      Knowledge on the solubility of gases, especially carbon dioxide (CO2), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, ...
    • Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields 

      Trinh, Thuat; Vlugt, Thijs J.H.; Kjelstrup, Signe (Journal article; Peer reviewed, 2014)
      We report a systematic investigation of the thermal conductivity of various three-site models of carbon dioxide (CO2) using nonequilibrium molecular dynamics in the temperature range 300–1000 K and for pressures up to 200 ...
    • Two-Phase Equilibrium Conditions in Nanopores 

      Rauter, Michael Tobias; Galteland, Olav; Erdos, Mate; Moultos, Othonas A.; Vlugt, Thijs J.H.; Schnell, Sondre Kvalvåg; Bedeaux, Dick; Kjelstrup, Signe (Peer reviewed; Journal article, 2020)
      It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill’s systematic thermodynamic analysis of confined systems to ...