Blar i NTNU Open på forfatter "Hafskjold, Bjørn"
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A molecular dynamics study of prolate ellipsoidal nanoparticles adsorbed at liquid-vapour interfaces
Galteland, Olav (Master thesis, 2017)Nanoparticles may adsorb strongly at liquid-vapour interfaces and form layers, which may be a source for new and interesting materials. It is not fully understood how the nanoparticles adsorbed at the interface interact, ... -
Calculations of Resistivity Coefficients and Mass Flux in a Two-Phase Binary Lennard-Jones/spline System Using Non-Equilibrium Thermodynamics and Molecular Dynamics
Edvardsen, Laura (Master thesis, 2018)Fresh water has a vital role in our everyday life. However, it is also increasingly scarce and it is important to obtain better understanding of water purification processes to secure global access to clean water. There ... -
Development of an inventory for Alternative Conceptions among students in chemistry
Eggen, Per-Odd; Persson, Rolf Jonas; Jacobsen, Elisabeth Egholm; Hafskjold, Bjørn (Journal article; Peer reviewed, 2017)A Chemistry concept inventory has been developed for assessing students learning and identifying the alternative conceptions that students may have in general chemistry. The conceptions in question are assumed to be mainly ... -
Evaluation of Different Methods for Computation of Kirkwood-Buff Integrals in the Thermodynamic Limit from Molecular Dynamics Simulations
Bråten, Vilde (Master thesis, 2018)The total correlation integrals can provide useful information about the local structure of fluids, both for mixtures and for pure materials. These integrals are commonly referred to as Kirkwood-Buff integrals, due to their ... -
Investigation of the Seebeck Effect and the Soret Effect in Ionic Systems Using Molecular Dynamics
Veie, Kristine (Master thesis, 2018)Molecular dynamics simulations were performed in order to investigate the Soret and Seebeck effect in an electrolyte solution consisting of LiCl and water. A pure water system was also constructed in order to study the ... -
Non-equilibrium molecular dynamics simulations of the transient Ludwig-Soret effect in a binary Lennard-Jones/spline mixture
Hafskjold, Bjørn (Journal article, 2017)A binary isotope mixture of Lennard-Jones/spline particles at equilibrium was perturbed by a sudden change in the system's boundary temperatures. The system's response was determined by non-equilibrium molecular dynamics ... -
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 ... -
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 non-equilibrium thermodynamics (NET) of surfaces. The theory was used to analyze numerical results from ... -
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 ... -
Solvent-Mediated Forces between Ellipsoidal Nanoparticles Adsorbed at Liquid–Vapor Interfaces
Bresme, Fernando; Hafskjold, Bjørn (Peer reviewed; Journal article, 2020)Classical capillary theory predicts that a non-neutrally wetting ellipsoidal particle adsorbed at a liquid–vapor interface will deform the interface. The deformation gives rise to anisotropic capillary forces of a quadrupolar ... -
Theory and simulation of shock waves: Entropy production and energy conversion
Hafskjold, Bjørn; Bedeaux, Dick; Kjelstrup, Signe; Wilhelmsen, Øivind (Journal article; Peer reviewed, 2021)We have considered a shock wave as a surface of discontinuity and computed the entropy production using nonequilibrium thermodynamics for surfaces. The results from this method, which we call the “Gibbs excess method” ... -
Thermodynamic properties of the 3D Lennard-Jones/spline model
Hafskjold, Bjørn; Travis, Karl; Bailey, Amanda H.; Hammer, Morten; Aasen, Ailo; Wilhelmsen, Øivind (Peer reviewed; Journal article, 2019)In the Lennard-Jones spline (LJ/s) model, the Lennard-Jones (LJ) potential is truncated and splined so that both the pair potential and the force continuously approach zero at rc ≈ 1.74σ. It exhibits the same structural ... -
Transient Heat Flow in a One-component Lennard-Jones/spline Fluid. A Non-equilibrium Molecular Dynamics Study
Hafskjold, Bjørn (Journal article, 2017)A one-component Lennard-Jones/spline fluid at equilibrium was perturbed by a sudden change of the temperature at one of the system’s boundaries. The system’s response was determined by non-equilibrium molecular dynamics ...