Browsing NTNU Open by Author "Kjelstrup, Signe"
Now showing items 41-60 of 113
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Ionic liquids as thermoelectric converter materials
Roest, Didrik Lindberg (Master thesis, 2016)The interplay of heat flow and electrification phenomena at solid/fluid interfaces gives origin to intriguing effects such as Peltier's and Seebeck's, which is of great interest for applications such as production of ... -
Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit
Simon, Jean-Marc; Krüger, Peter; Schnell, Sondre Kvalvåg; Vlugt, Thijs J.H.; Kjelstrup, Signe; Bedeaux, Dick (Peer reviewed; Journal article, 2022)The Kirkwood–Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood–Buff integrals (KBIs), to particle ... -
Legendre-Fenchel transforms capture layering transitions in porous media
Galteland, Olav; Bering, Eivind; Kristiansen, Kim; Bedeaux, Dick; Kjelstrup, Signe (Peer reviewed; Journal article, 2022)We have investigated the state of a nanoconfined fluid in a slit pore in the canonical and isobaric ensembles. The systems were simulated with molecular dynamics simulations. The fluid has a transition to a close-packed ... -
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)Single-molecular 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 molecular-dynamics simulations that isometric and ... -
Lifetime of Li-ion Secondary Batteries and Measurement of Key Parameters for Internal Temperature Profile Assessment
Richter, Frank (Doctoral theses at NTNU;2019:46, Doctoral thesis, 2019)The thesis’ purpose was to contribute to the understanding of thermal gradients within Li-ion secondary batteries. A first step was the determination of thermal conductivities of various electrode materials and separators. ... -
Local equilibrium in liquid phase shock waves
Maltby, Tage Winther; Hafskjold, Bjørn; Bedeaux, Dick; Kjelstrup, Signe; Wilhelmsen, Øivind (Peer reviewed; Journal article, 2023) -
Local thermodynamic description of isothermal single-phase flow in porous media
Galteland, Olav; Rauter, Michael Tobias; Bratvold, Mina S.; Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2022)Darcy's law for porous media transport is given a new local thermodynamic basis in terms of the grand potential of confined fluids. The local effective pressure gradient is determined using non-equilibrium molecular dynamics, ... -
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 ... -
Membrane processes relevant for the polymer electrolyte fuel cell
Kolstad, Aleksander (Master thesis, 2013)Research in the Proton Exchange Membrane Fuel Cell (PEMFC) is important toget an efficient fuel cell that can be used as an energy carrier, for example in thetransport sector. Understanding the different phenomena and ... -
Minimum entropy production in a distillation column for air separation described by a continuous non-equilibrium model
Kingston, Diego; Wilhelmsen, Øivind; Kjelstrup, Signe (Journal article; Peer reviewed, 2020)In this work, we apply the rate-based model of Taylor and Krishna to describe the separation of air in a low-pressure, packed distillation column. By use of numerical optimization, we identify the temperature profile for ... -
Modelling of two-phase equilibrium, stability and steady-state flow in porous media
Gjennestad, Magnus Aashammer (Doctoral theses at NTNU;2020:364, Doctoral thesis, 2020)This thesis concerns fundamental aspects of coexistence and flow of two fluid phases within porous media. Specifically, the focus is on thermodynamic stability and equilibrium on the scale of a single pore and on macroscopic ... -
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 ... -
Molecular Simulations of Gas Hydrates: Stability and Transport Properties
Waage, Magnus Heskestad (Doctoral theses at NTNU;2018:213, Doctoral thesis, 2018)At high pressures, mixtures of water and gas can form a crystalline compund called a gas hydrate. A considerable amount of methane hydrate exists at the sea floor and in permafrost regions. It is desirable to harvest this ... -
Molten Carbonate Electrolyte Based Thermocell for High Temperature Waste Heat Recovery
Kandhasamy, Sathiyaraj (Doctoral theses at NTNU;2018:321, Doctoral thesis, 2019)Industrial processes for the production of metals and alloys by metallurgical and electrochemical methods generate a lot of waste heat due to irreversible losses. This waste heat could be used as a power source to produce ... -
Nanoparticle Dynamics in Composite Hydrogels Exposed to Low-Frequency Focused Ultrasound
Einen, Caroline; Price, Sebastian Everard Nordby; Ulvik, Kim; Gjennestad, Magnus Aashammer; Hansen, Rune; Kjelstrup, Signe; Davies, Catharina de Lange (Peer reviewed; Journal article, 2023)Pulsed focused ultrasound (FUS) in combination with microbubbles has been shown to improve delivery and penetration of nanoparticles in tumors. To understand the mechanisms behind this treatment, it is important to evaluate ... -
Nanothermodynamic Description and Molecular Simulation of a Single-Phase 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 single-phase and single-component fluid in a slit pore using Hill’s thermodynamics of small systems. Hill’s theory has been named ... -
Nanothermodynamics and Molecular Simulations of Fluids in Porous Media
Galteland, Olav (Doctoral theses at NTNU;2022:144, Doctoral thesis, 2022)The thermodynamic and transport properties of fluids confined to porous media are in this thesis investigated with nanothermodynamics, non-equilibrium thermodynamics, and molecular simulations. Non-equilibrium thermodynamics ... -
Nanothermodynamics of a Single-Phase Fluid Confined in a Complex Porous Medium
Varughese, Kevin Kottakkakathu (Master thesis, 2021)Nanotermodynamiske teorier og ideer blir her brukt på små systemer, spesifikt et porøsmedium, ved hjelp av Monte Carlo simulasjoner med Molekylær Dynamikk basert på "Grand Canonical Ensemble". Til å begynne med tester vi ... -
Nature-inspired geometrical design of a chemical reactor
Magnanelli, Elisa; Solberg, Simon Birger Byremo; Kjelstrup, Signe (Journal article; Peer reviewed, 2019)We explore the possibility to actively use the system geometry to search for states of minimum entropy production in a chemical reactor. This idea is inspired by the energy-efficient mass and energy transfer that takes ...