A5062704726- Advanced Thermodynamics and Statistical Mechanics
- Phase Equilibria and Thermodynamics
- Fuel Cells and Related Materials
- Process Optimization and Integration
- nanoparticles nucleation surface interactions
- Membrane-based Ion Separation Techniques
- thermodynamics and calorimetric analyses
- Spectroscopy and Quantum Chemical Studies
- Electrocatalysts for Energy Conversion
- Advanced Battery Materials and Technologies
- Field-Flow Fractionation Techniques
- Advanced Thermoelectric Materials and Devices
- Enhanced Oil Recovery Techniques
- Advanced battery technologies research
- Advanced Battery Technologies Research
- Thermal Expansion and Ionic Conductivity
- Hydrocarbon exploration and reservoir analysis
- Thermal properties of materials
- Material Dynamics and Properties
- Quantum, superfluid, helium dynamics
- Advanced Control Systems Optimization
- Zeolite Catalysis and Synthesis
- Gas Dynamics and Kinetic Theory
- Molten salt chemistry and electrochemical processes
- Advancements in Solid Oxide Fuel Cells
Norwegian University of Science and Technology
2016-2025
Chemnitz University of Technology
2023
Walter de Gruyter (Germany)
2023
Trondheim Kommune
2014-2023
Délégation Provence et Corse
2023
Japan Science and Technology Agency
2023
Delft University of Technology
2008-2017
European Thermodynamics (United Kingdom)
2017
657 Oslo
2016
École Polytechnique Fédérale de Lausanne
2014
A recently developed non-equilibrium molecular dynamics algorithm for heat conduction is used to compute the thermal conductivity, diffusion factor, and of transfer in binary Lennard-Jones mixtures. An internal energy flux established with local source sink terms kinetic energy. Simulations isotope mixtures covering a range densities mass ratios show that lighter component prefers hot side system at stationary state. This implies positive factor definition we have adopted here. The basis...
Exact expressions for finite-volume Kirkwood-Buff (KB) integrals are derived hyperspheres in one, two, and three dimensions. These scale linearly with inverse system size. From this, accurate estimates of KB infinite systems obtained, it is shown that they converge much better than the traditional expressions. We show this approach very suitable computation from molecular dynamics simulations, as we obtain open by simulating closed systems.
Knowledge of the mechanical properties clathrate hydrates is central for studying hydrate-bearing sediments, their associated applications in wellbore stability, exploitation stratum deformation, geological disaster prevention, and risk assessment CO2 buried oceans. However, because limited understanding hydrate formation conditions methods to investigate these, still poor even controversial some extent. This paper reviews current experimental theoretical results on hydrates, discusses...
We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy correction factor. For mixtures, same formalism leads very convenient method obtain so-called total correlation function integrals, also often referred as Kirkwood-Buff integrals. Using finite size scaling, obtained for extrapolated system limit provided that is sufficiently far from critical point. As derived our...
Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well ductile flow accompanying dissociation artificial polycrystalline hydrates the laboratory, destabilising mechanisms under deformation their grain-boundary structures have not yet been elucidated at molecular level. Here we report direct dynamics simulations material monocrystalline mechanical loading. The results show dislocation-free brittle failure an unexpected...
Flow field designs for the bipolar plates of proton exchange membrane fuel cell are reviewed; including serpentine, parallel, interdigitated, mesh type or their mixtures, furthermore 2D circular and 3D tubular geometries, porous, fractal biomimetic flow fields. The advantages / disadvantages tendencies from optimizations discussed. performance each design is compared to conventional serpentine field. Good give uniform gas distributions, low pressure drop transport sufficient rib area provide...
Reverse electrodialysis of saline solutions (RED) is a renewable energy technology with large potential. Key components in the system are ion exchange membranes. This work evaluates efficiency commercially available anion and cation selective membranes for RED. Their often described apparent transport number question, this depends on salt concentration. It known since long that water transference coefficient contributes to number, but much recent literature RED takes permselectivity as...
We investigate the response of bulk liquid water to a temperature gradient using nonequilibrium molecular dynamics simulations. It is shown that thermal polarizes in direction gradient, leading non-negligible electrostatic field whose origin lies reorientation under conditions. The dependence magnitude with agreement thermodynamics theory. conclude gradients order ${10}^{8}\text{ }\text{ }\mathrm{K}/\mathrm{m}$ could result fairly large polarizations $\ensuremath{\sim}{10}^{6}\text{...
We investigate using transient non-equilibrum molecular dynamics simulation the temperature relaxation process of three structurally different proteins in water, namely; myoglobin, green fluorescence protein (GFP) and two conformations Ca2+-ATPase protein. By modeling solution heat diffusion equation we compute thermal conductivity diffusivity proteins, as well conductance protein–water interface. Our results indicate that can be described a macroscopic approach. The interface has order...
We report the through-plane thermal conductivities of several widely used carbon porous transport layers (PTLs) and their contact resistance to an aluminum polarization plate. these values both for wet dry samples at different compaction pressures. show that depending on type PTL existence residual water, conductivity materials varies from 0.15 W K−1 m−1 1.6 m−1, one order magnitude. This behavior is same varying 0.8 m2 K W−1 11×10−4 W−1. For PTLs, decreases with increasing...
Understanding the thermal and mechanical properties of CH4 CO2 hydrates is essential for replacement with in natural hydrate deposits as well sequestration storage. In this work, we present isothermal compressibility, isobaric expansion coefficient specific heat capacity fully occupied single-crystal sI-CH4 hydrates, their mixture using molecular dynamics simulations. Eight rigid/nonpolarisable water interaction models three potentials were selected to examine atomic interactions sI...
An approach for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simulations is presented and demonstrated a ternary chloroform–acetone–methanol liquid mixture. In our approach, are calculated the Maxwell–Stefan (MS) so-called matrix of thermodynamic factors. MS describe friction between different species can be computed MD simulations. The factor describes deviation ideal mixing behavior difficult to extract both experiments Here, we show that in systems...