• A Monte Carlo Algorithm for Immiscible Two-Phase Flow in Porous Media 

      Savani, Isha; Sinha, Santanu; Hansen, Alex; Bedeaux, Dick; Kjelstrup, Signe; Vassvik, Morten (Journal article; Peer reviewed, 2017)
      We present a Markov Chain Monte Carlo algorithm based on the Metropolis algorithm for simulation of the flow of two immiscible fluids in a porous medium under macroscopic steady-state conditions using a dynamical pore ...
    • A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon 

      Trinh, Thuat; van Erp, Titus Sebastiaan; Bedeaux, Dick; Kjelstrup, Signe; Grande, Carlos Adolfo (Journal article; Peer reviewed, 2015)
      Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of ...
    • 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 ...
    • Ensemble distribution for immiscible two-phase flow in porous media 

      Savani, Isha; Bedeaux, Dick; Kjelstrup, Signe; Vassvik, Morten; Sinha, Santanu; Hansen, Alex (Journal article, 2017)
      We construct an ensemble distribution to describe steady immiscible two-phase flow of two incompressible fluids in a porous medium. The system is found to be ergodic. The distribution is used to compute macroscopic flow ...
    • Entropy facilitated active transport 

      Rubi, Miguel; Lervik, Anders; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2017)
      We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ...
    • Entropy facilitated active transport 

      Rubi, J.M.; Lervik, Anders; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2017)
      We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ...
    • 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 ...
    • Finite-size effects of Kirkwood–Buff integrals from molecular simulations 

      Dawass, Noura; Kruger, Pieter; Schnell, Sondre Kvalvåg; Bedeaux, Dick; Kjelstrup, Signe; Simon, Jean Marc; Vlugt, Thijs (Journal article; Peer reviewed, 2017)
      The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic ...
    • Fluid-Fluid Interfaces of Multi-Component Mixtures in Local Equilibrium 

      Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2018)
      We derive in a new way that the intensive properties of a fluid-fluid Gibbs interface are independent of the location of the dividing surface. When the system is out of global equilibrium, this finding is not trivial: In ...
    • Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system 

      Rurali, R.; Colombo, L.; Cartoixà, X.; Wilhelmsen, Øivind; Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2016-04)
      We perform computational experiments using nonequilibrium molecular dynamics simulations, showing that the interface between two solid materials can be described as an autonomous thermodynamic system. We verify the local ...
    • Hill's nano-thermodynamics is equivalent with Gibbs' thermodynamics for surfaces of constant curvatures 

      Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2018)
      We review first how properties of curved surfaces can be studied using Hill’s thermodynamics, also called nano-thermodynamics. We proceed to show for the first time that Hill’s analysis is equivalent to Gibbs analysis for ...
    • Molecular alignment in molecular fluids induced by coupling between density and thermal gradients 

      Daub, Christopher David; Tafjord, Joakim; Kjelstrup, Signe; Bedeaux, Dick; Bresme, Fernando (Journal article; Peer reviewed, 2016)
      We investigate, using non-equilibrium molecular dynamics simulations and theory, the response of molecular fluids confined in slit pores under the influence of a thermal gradient and/or an applied force. The applied force ...
    • Molecular Dynamics Simulations of Metal / Molten Alkali Carbonate Interfaces 

      Roest, D.L.; Ballone, P.A.; Bedeaux, Dick; Kjelstrup, Signe (Journal article, 2017)
      Neutral and charged interfaces between molten alkali carbonates M2CO3 (M = Li, Na, and K) and planar solid walls have been investigated by molecular dynamics based on a rigid-ions force field. Simulations cover the temperature ...
    • Multi-component interfacial transport as described by the square gradient model: evaporation and condensation. 

      Glavatskiy, Kirill (Doktoravhandlinger ved NTNU, 1503-8181; 2009:176, Doctoral thesis, 2009)
      The aim of this thesis is to build a theoretical approach which allows to describe the behavior of fluid during evaporation and condensation in multicomponent systems. We consider isotropic non-polarizable mixtures. We ...
    • Multi-component interfacial transport as described by the square gradient model: evaporation and condensation. 

      Glavatskiy, Kirill (Doktoravhandlinger ved NTNU, 1503-8181; 2009:176, Doctoral thesis, 2009)
      The aim of this thesis is to build a theoretical approach which allows to describe the behavior of fluid during evaporation and condensation in multicomponent systems. We consider isotropic non-polarizable mixtures. We ...
    • Non-isothermal transport of multi-phase fluids in porous media. Constitutive equations 

      Kjelstrup, Signe; Bedeaux, Dick; Hansen, Alex; Hafskjold, Bjørn; Galteland, Olav (Peer reviewed, Journal article, 2019)
      We define a representative elementary volume of a porous medium in terms of lumped extensive variables, including properties of homogeneous phases, interfaces, and contact lines. Using the grand potential, we define the ...
    • Non-isothermal transport of multi-phase fluids in porous media; The entropy production 

      Kjelstrup, Signe; Bedeaux, Dick; Hansen, Alex; Hafskjold, Bjørn; Galteland, Olav (Journal article; Peer reviewed, 2018)
      We derive the entropy production for transport of multi-phase fluids in a non-deformable, porous medium exposed to differences in pressure, temperature, and chemical potentials. Thermodynamic extensive variables on the ...
    • Phase transitions in multicomponent systems at the nano-scale: the existence of a minimal bubble size 

      Wilhelmsen, Øivind; Bedeaux, Dick; Kjelstrup, Signe; Reguera, David (Journal article; Peer reviewed, 2014)
      The formation of nanoscale droplets/bubbles from a metastable bulk phase is still connected to many unresolved scientific questions. In this work we analyze the stability of multicomponent liquid droplets and bubbles in ...
    • Pressures Inside a Nano-Porous Medium. The Case of a Single Phase Fluid 

      Galteland, Olav; Bedeaux, Dick; Hafskjold, Bjørn; Kjelstrup, Signe (Journal article; Peer reviewed, 2019)
      We define the pressure of a porous medium in terms of the grand potential and compute its value in a nano-confined or nano-porous medium, meaning a medium where thermodynamic equations need be adjusted for smallness. On ...
    • Pressures inside a nano-porous medium. The case of a single phase fluid 

      Galteland, Olav; Kjelstrup, Signe; Bedeaux, Dick (Research report, 2018)
      We define the pressure of a porous medium in terms of the grand potential, and compute its value in a nano-confined or nano-porous medium, meaning a medium where thermodynamic equations need be adjusted for smallness. On ...