• Are MXenes Suitable as Cathode Material for Rechargeable Mg Batteries? 

      Kaland, Henning; Hadler-Jacobsen, Jacob; Fagerli, Frode Håskjold; Wagner, Nils Peter; Wang, Zhaohui; Selbach, Sverre Magnus; Vullum-Bruer, Fride; Wiik, Kjell; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2020)
      MXenes, a type of two-dimensional transition metal carbide/nitride, have received significant attention for electrochemical storage applications. With substantial capacities predicted for Mg ions, MXenes have been considered ...
    • CO2 induced phase transitions in diamine-appended metal-organic frameworks 

      Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre Kvalvåg; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend (Journal article; Peer reviewed, 2015)
      Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal organic framework. These materials exhibit a step in the adsorption isotherm ...
    • Cooperative insertion of CO2 in diamine-appended metal-organic frameworks 

      McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian; Bloch, Eric D.; Gygi, David; Dani, Alessandro; Crocella, Valentina; Giordanino, Filippo; Odoh, Samuel O.; Drisdell, Walter S.; Vlaisavljevich, Bess; Dzubak, Allison L.; Poloni, Roberta; Schnell, Sondre Kvalvåg; Planas, Nora; Lee, Kyuho; Pascal, Tod; Wan, Liwen F.; Prendergast, David; Neaton, Jeffrey B.; Smit, Berend; Kortright, Jeffrey B.; Gagliardi, Laura; Bordiga, Silvia; Reimer, Jeffrey A.; Long, Jeffrey R. (Journal article; Peer reviewed, 2015)
      The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning ...
    • Cryogenic vs. absorption biogas upgrading in liquefied biomethane production – An energy efficiency analysis 

      Hashemi, Sayed Ebrahim; Sarker, Shiplu; Lien, Kristian Myklebust; Schnell, Sondre Kvalvåg; Austbø, Bjørn (Journal article; Peer reviewed, 2019)
      Production of liquefied biomethane (LBM) from biogas comprises two major energy intensive processes; upgrading to increase the methane concentration and refrigeration to liquefy the upgraded biogas. Amine-based absorption ...
    • Crystal Structure Influences Migration along Li and Mg Surfaces 

      Røe, Ingeborg Treu; Selbach, Sverre Magnus; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2020)
      Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the migration energy barrier (MEB) for surface transport as a descriptor for dendrite nucleation and ...
    • Finite-size 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 ...
    • 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 ...
    • 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 ...
    • 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 ...
    • 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 ...
    • Two-Phase Equilibrium Conditions in Nanopores 

      Rauter, Michael Tobias; Galteland, Olav; Erdos, Mate; Moultos, Othonas A.; Vlugt, Thijs J.H.; Schnell, Sondre Kvalvåg; Bedeaux, Dick; Kjelstrup, Signe (Peer reviewed; Journal article, 2020)
      It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill’s systematic thermodynamic analysis of confined systems to ...
    • What Are the Best Materials To Separate a Xenon/Krypton Mixture? 

      Simon, Cory M.; Mercado, Rocio; Schnell, Sondre Kvalvåg; Smit, Berend; Haranczyk, Maciej (Journal article; Peer reviewed, 2015)
      Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure–property relationships for rational design. Because of the complexity of this problem, ...