Blar i NTNU Open på forfatter "Schnell, Sondre Kvalvåg"
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High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas
Braun, Efrem; Zurhelle, Alexander; Thijssen, Wouter; Schnell, Sondre Kvalvåg; Lin, Li-Chiang; Kim, Jihan; Thompson, Joshua; Smit, Berend (Journal article; Peer reviewed, 2016)With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 ... -
The Importance of Stacking and Coordination for Li, Na, and Mg Diffusion and Intercalation in Ti3C2T2 MXene
Hadler-Jacobsen, Jacob; Schnell, Sondre Kvalvåg (Journal article; Peer reviewed, 2022) -
Intercalation of CO₂, water and diglyme in MXenes using molecular simulations
Bjørlo, Alexander (Master thesis, 2018)Since its discovery in 2011, MXenes have gained a lot of attention for their application in energy storage. Their combination of being a two dimensional material, as well as having excellent electronic and mechanical ... -
Kirkwood-Buff integrals from molecular simulation
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Simon, Jean-Marc; Vlugt, Thijs J.H. (Journal article; Peer reviewed, 2019)The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial ... -
Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Moultos, Othonas A.; Economou, Ioannis; Vlugt, Thijs J.H.; Simon, Jean-Marc (Peer reviewed; Journal article, 2020)Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires ... -
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 ... -
Lithium cations mobility in a coarse-grained polymer embedded with Lennard Jones particles using non-equilibrium molecular dynamics
Zhao, Anqi (Master thesis, 2022)Kompositt faststoffelektrolytter er lovende alternativer til de eksisterende flytende elektrolyttene i litium-batterier fordi de kan brukes med litium-metall som anode. Hovedproblemet med slike polymer-baserte faste ... -
Local surface crystal structure fluctuation on Li, Na and Mg metal anodes
Røe, Ingeborg Treu; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2022)Dendrite formation occurs on Li, Na, and Mg metal anodes in rechargeable batteries, and is a safety challenge, as well as a limiting factor for increasing energy- and power density. However, the behaviour of the dendrites ... -
Molecular Dynamics Simulation of the Graphite-Electrolyte Interface in Lithium-Ion Batteries
Puntervold, Astrid Harboe (Master thesis, 2023)Energilagring er nøkkelen for å muliggjøre effektiv utnyttelse av fornybare energikilder. Prognoser viser at den globale etterspørselen etter litium-ion-batterier forventes en årlig vekst på rundt 33 % innen 2030. Selv ... -
Nanoporous materials can tune the critical point of a pure substance
Braun, Efrem; Chen, Joseph J.; Schnell, Sondre Kvalvåg; Lin, Li-Chiang; Reimer, Jeffrey A.; Smit, Berend (Journal article; Peer reviewed, 2015)Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal–organic frameworks (IRMOFs) exhibit true vapor–liquid phase equilibria where the effective critical ... -
Optimization of an Absorption-Based Biogas Upgrading and Liquefaction Process
Hashemi, Sayed Ebrahim; Lien, Kristian Myklebust; Schnell, Sondre Kvalvåg; Austbø, Bjørn (Journal article; Peer reviewed, 2019)The present work proposes a methodology for optimization of a liquefied biomethane (LBM) production plant. The LBM production plant comprises amine-based absorption upgrading followed by a single expander refrigeration ... -
Size and shape effects on the thermodynamic properties of nanoscale volumes of water
Strøm, Bjørn; Simon, Jean-Marc; Schnell, Sondre Kvalvåg; Kjelstrup, Signe; He, Jianying; Bedeaux, Dick (Journal article; Peer reviewed, 2017)Small systems are known to deviate from the classical thermodynamic description, among other things due to their large surface area to volume ratio compared to corresponding big systems. As a consequence, extensive ... -
Slow surface diffusion on Cu substrates in Li metal batteries
Røe, Ingeborg Treu; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2021)Dendrite growth on the lithium metal anode still obstructs a widespread commercialization of high energy density lithium metal batteries. In this work, we investigate how the crystal structure of the copper foil current ... -
Small Size Effects in Open and Closed Systems: What Can We Learn from Ideal Gases about Systems with Interacting Particles?
Bråten, Vilde; Bedeaux, Dick; Wilhelmsen, Øivind; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2021)Small systems have higher surface area-to-volume ratios than macroscopic systems. The thermodynamics of small systems therefore deviates from the description of classical thermodynamics. One consequence of this is that ... -
Theoretical and Experimental Determination of Thermomechanical Properties of Epoxy-SiO2 Nanocomposites
Adnan, Mohammed Mostafa; Kroyan, Arpenik; Srivastava, Chaman; Grammatikos, Sotirios; Glaum, Julia; Ese, Marit-Helen Glomm; Schnell, Sondre Kvalvåg; Einarsrud, Mari-Ann (Peer reviewed; Journal article, 2023)Improvements in the thermomechanicalproperties of epoxy upon inclusion of well-dispersed SiO2nanoparticles have been demonstrated both experimentally and through molecular dynamics simulations.The SiO2was represented by ... -
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane
Rauter, Michael Tobias; Schnell, Sondre Kvalvåg; Hafskjold, Bjørn; Kjelstrup, Signe Helene (Peer reviewed; Journal article, 2021)We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant ... -
Thermodynamic analysis of different methanation reactors for biogas upgrading
Hashemi, Sayed Ebrahim; Lien, Kristian Myklebust; Schnell, Sondre Kvalvåg; Austbø, Bjørn (Peer reviewed; Journal article, 2020)Biomethane production from biogas can be increased by methanation of carbon dioxide with hydrogen through the Sabatier reaction. In this work, the performance of the methanation process is investigated under isothermal and ... -
Thermodynamic Insight in Design of Methanation Reactor with Water Removal Considering Nexus between CO2 Conversion and Irreversibilities
Hashemi, Sayed Ebrahim; Lien, Kristian Myklebust; Hillestad, Magne; Schnell, Sondre Kvalvåg; Austbø, Bjørn (Journal article; Peer reviewed, 2021)The inevitable nexus between energy use and CO2 emission necessitates the development of sustainable energy systems. The conversion of CO2 to CH4 using green H2 in power-to-gas applications in such energy systems has ... -
Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations
Witherspoon, Velencia J.; Yu, Lucy M.; Jawahery, Sudi; Braun, Efrem; Moosavi, Seyed Mohamad; Schnell, Sondre Kvalvåg; Smit, Berend; Reimer, Jeffrey A. (Journal article; Peer reviewed, 2017)We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework ... -
Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte
Kjelstrup, Signe Helene; Gunnarshaug, Astrid Fagertun; Gullbrekken, Øystein; Schnell, Sondre Kvalvåg; Lervik, Anders (Peer reviewed; Journal article, 2023)Transport properties are essential for the understanding and modeling of electrochemical cells, in particular complex systems like lithium-ion batteries. In this study, we demonstrate how a certain degree of freedom in the ...