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 ... 
Adsorption of an Ideal Gas on a Small Spherical Adsorbent
Strøm, Bjørn André; Bedeaux, Dick; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2021)The ideal gas model is an important and useful model in classical thermodynamics. This remains so for small systems. Molecules in a gas can be adsorbed on the surface of a sphere. Both the free gas molecules and the adsorbed ... 
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 ... 
Entropy production beyond the thermodynamic limit from singlemolecule stretching simulations
Bering, Eivind; Kjelstrup, Signe; Bedeaux, Dick; Rubi, Miguel; de Wijn, Astrid S. (Peer reviewed; Journal article, 2020)Singlemolecular systems are a test bed to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. Isometric and isotensional singlemolecule stretching experiments and their ... 
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 ... 
Gibbs ensemble Monte Carlo simulation of fluids in confinement: Relation between the differential and integral pressures
Erdős, Máté; Galteland, Olav; Bedeaux, Dick; Kjelstrup, Signe; Moultos, Othonas A.; Vlugt, Thijs J.H. (Peer reviewed; Journal article, 2020)The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. ... 
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 ... 
A Legendre–Fenchel Transform for Molecular Stretching Energies
Bering, Eivind; Bedeaux, Dick; Kjelstrup, Signe; de Wijn, Astrid S.; Latella, Ivan; Rubi, Miguel (Peer reviewed; Journal article, 2020)Singlemolecular polymers can be used to analyze to what extent thermodynamics applies when the size of the system is drastically reduced. We have recently verified using moleculardynamics simulations that isometric and ... 
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 ... 
Nanothermodynamic Description and Molecular Simulation of a SinglePhase Fluid in a Slit Pore
Galteland, Olav; Bedeaux, Dick; Kjelstrup, Signe (Peer reviewed; Journal article, 2021)We have described for the first time the thermodynamic state of a highly confined singlephase and singlecomponent fluid in a slit pore using Hill’s thermodynamics of small systems. Hill’s theory has been named ...