Browsing NTNU Open by Author "Bedeaux, Dick"
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A Monte Carlo Algorithm for Immiscible TwoPhase 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 steadystate 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, JeanMarc; 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 twophase 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 twophase 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, JeanMarc; 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 threeparticle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for ... 
Finitesize 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 ... 
FluidFluid Interfaces of MultiComponent 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 fluidfluid 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 solidsolid 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, 201604)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 nanothermodynamics 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 nanothermodynamics. 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 nonequilibrium 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 rigidions force field. Simulations cover the temperature ... 
Multicomponent interfacial transport as described by the square gradient model: evaporation and condensation.
Glavatskiy, Kirill (Doktoravhandlinger ved NTNU, 15038181; 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 nonpolarizable mixtures. We ... 
Multicomponent interfacial transport as described by the square gradient model: evaporation and condensation.
Glavatskiy, Kirill (Doktoravhandlinger ved NTNU, 15038181; 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 nonpolarizable mixtures. We ... 
Nonisothermal transport of multiphase 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 ... 
Nonisothermal transport of multiphase 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 multiphase fluids in a nondeformable, porous medium exposed to differences in pressure, temperature, and chemical potentials. Thermodynamic extensive variables on the ... 
Nonequilibrium thermodynamics of surfaces captures the energy conversions in a shock wave
Hafskjold, Bjørn; Bedeaux, Dick; Kjelstrup, Signe; Wilhelmsen, Øivind (Peer reviewed; Journal article, 2020)A theory for the entropy production in a shock wave was developed using Gibbs’ excess properties in the framework of nonequilibrium thermodynamics (NET) of surfaces. The theory was used to analyze numerical results from ... 
Phase transitions in multicomponent systems at the nanoscale: 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 NanoPorous 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 nanoconfined or nanoporous medium, meaning a medium where thermodynamic equations need be adjusted for smallness. On ...