Background and activities
Our research is focused on numerical simulations, specifically focusing on thermodynamics properties, both in equilibrium and non-equilibrium. More specifically, we focus on two topics: transport in Magnesium Ion batteries, an alternative battery technology, and nanothermodynamics, which is describing thermal properties of systems consisting of just a few atoms. In our work we use molecular simulations, where we explicitly model single atoms, and how they interact with each other.
From the autumn 2018 we will start working on the RCN funded FRIPRO project NanoTherm, where we will study how thermodynamics can be used to describe connections between heat and energy in molecular machines.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2019) Kirkwood-Buff integrals from molecular simulation. Fluid Phase Equilibria. vol. 489.
- (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. 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).
- (2012) Assessing the coupled heat and mass transport of hydrogen through a palladium membrane. Journal of Membrane Science. vol. 394-395.
- (2011) External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation. Journal of Physical Chemistry C. vol. 115 (31).
- (2011) Calculating Thermodynamic Properties from Fluctuations at Small Scales. Journal of Physical Chemistry B. vol. 115 (37).