Sondre Kvalvåg Schnell
Bakgrunn og aktiviteter
Vår forskning dreier seg om bruk av numeriske simuleringer av system for å bestemme termodynamiske egenskaper, både i likevekt og ikke-likevekt. Spesielt fokuserer vi på to tema: transport i Magnesiumion batteri, en alternativ batteriteknologi, og nanotermodynamikk, som er et forsøk på å beskrive hvordan masse, varme, og arbeid henger sammen i svært små systemer, og hva som skiller disse systemene fra store system. I arbeidet bruker vi molekyl simuleringer, simuleringer som eksplisitt tar hensyn til enkelt-atomer, og modellerer interaksjonene og hvordan de påvirker hverandre.
Fra høsten 2018 vil vi begynne å jobbe med Forskingsrådsfinansierte FRIPRO prosjektet NanoTherm, der vi skal studere hvordan termodynamikk kan brukes for å beskrive sammenhengen mellom varme og energi i molekylære maskiner.
Nåværende PhD-studenter:
I tillegg er jeg med-veileder for:
Vitenskapelig, faglig og kunstnerisk arbeid
Et utvalg av nyere tidsskriftspublikasjoner, kunstneriske produksjoner, bok, inklusiv bokdeler og rapport-del. Se alle publikasjoner i databasen
Tidsskriftspublikasjoner
- (2020) Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects. Nanomaterials.
- (2020) Are MXenes Suitable as Cathode Materials for Rechargeable Mg Batteries?. Sustainable Energy & Fuels. vol. 4 (6).
- (2020) Two-Phase Equilibrium Conditions in Nanopores. Nanomaterials.
- (2020) Crystal Structure Influences Migration along Li and Mg Surfaces. The Journal of Physical Chemistry Letters. vol. 11 (8).
- (2019) Kirkwood-Buff integrals from molecular simulation. Fluid Phase Equilibria. vol. 486.
- (2019) Optimization of an absorption-based biogas upgrading and liquefaction process. Chemical Engineering Transactions. vol. 76.
- (2019) Cryogenic vs. absorption biogas upgrading in liquefied biomethane production – An energy efficiency analysis. Fuel. vol. 245.
- (2018) Finite-size effects of Kirkwood–Buff integrals from molecular simulations. Molecular Simulation. vol. 44 (7).
- (2017) Size and shape effects on the thermodynamic properties of nanoscale volumes of water. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (13).
- (2017) Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations. Journal of Physical Chemistry C. vol. 121 (28).
- (2016) High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas. Molecular Systems Design & Engineering. vol. 1.
- (2016) Computing properties of the hydrogen dissociation reaction in and away from equilibrium. Molecular Simulation. vol. 42 (16).
- (2015) Nanoporous materials can tune the critical point of a pure substance. Angewandte Chemie International Edition. vol. 54 (48).
- (2015) Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model. Molecular Simulation. vol. 41 (15).
- (2015) Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. vol. 519 (7543).
- (2015) What Are the Best Materials To Separate a Xenon/Krypton Mixture?. Chemistry of Materials. vol. 27 (12).
- (2015) CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. vol. 6 (9).
- (2014) Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation. Journal of Chemical Physics. vol. 141 (14).
- (2013) Kirkwood-Buff Integrals for Finite Volumes. The Journal of Physical Chemistry Letters. vol. 4 (2).
- (2012) Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations. Industrial & Engineering Chemistry Research. vol. 51 (30).