• A method for describing systems of spherical droplets in vapor 

      Fagersand, Håvard Mo (Master thesis, 2021)
      Det har lenge vært kjent at nanomaterialer har unike egenskaper som ikke observeres i materialer på større skala. Den unike oppførselen gjør også at nanosystemer ikke kan beskrives av de vanlige termodynamiske likningene, ...
    • 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 ...
    • 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 ...
    • Atomic origins of dendrite formation on alkali and earthalkali metal surfaces 

      Røe, Ingeborg Treu (Doctoral theses at NTNU;2021:313, Doctoral thesis, 2021)
      "The Li-ion rechargeable battery has been paramount in the on-going transition from a fossil- to a renewable energy-based society, but the state-of-the art Li-ion battery with a graphite anode is approaching its limit with ...
    • Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems 

      Bråten, Vilde; Wilhelmsen, Øivind; Schnell, Sondre Kvalvåg (Peer reviewed; Journal article, 2021)
      We present a new method for computing chemical potential differences of macroscopic systems by sampling fluctuations in small systems. The small system method, presented by Schnell et al. [Schnell et al., J. Phys. Chem. ...
    • 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 ...
    • A Computational Investigation of Rechargeable Magnesium Batteries and MXenes 

      Hadler-Jacobsen, Jacob (Doctoral theses at NTNU;2021:396, Doctoral thesis, 2021)
      Rechargeable batteries are playing an ever important role in the transition to a renewable energy based society. As of today, it is the Li-ion battery which dominates the market for high performance batteries in almost all ...
    • 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 ...
    • Development and Optimization of Processes for Liquefied Biomethane Production 

      Hashemi, Sayed Ebrahim (Doctoral theses at NTNU;2022:107, Doctoral thesis, 2022)
      The contribution of renewable energies to the globally fast-expanding transport sector is the lowest among the other sectors like power generation. Many alternative fuels have been suggested to boost the green transition ...
    • Dipentamethylene thiuram tetrasulfide-based cathodes for rechargeable magnesium batteries 

      Kaland, Henning; Hadler-Jacobsen, Jacob; Fagerli, Frode Håskjold; Wagner, Nils Peter; Schnell, Sondre Kvalvåg; Wiik, Kjell (Peer reviewed; Journal article, 2020)
      Rechargeable Mg batteries (RMBs) represent a possible route for low-cost energy storage applications, but they are lacking a satisfactory cathode material. Conventional sulfur (S8) cathodes have shown promise, yet they ...
    • 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 ...
    • 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 ...
    • 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 ...