AB

André Bardow

24 records found

Organic Rankine cycle (ORC) systems are a class of distributed power-generation systems that are suitable for the efficient conversion of low-to-medium temperature thermal energy to useful power. These versatile systems have significant potential to contribute in diverse ways to ...
The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived. The generalized finite-size correction term was validated for the ternary molecular mixture chloroform/acetone/methanol a ...
The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a compre ...

OCTP

A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single ...

Toward the integrated design of organic rankine cycle power plants

A method for the simultaneous optimization of working fluid, thermodynamic cycle, and turbine

The conventional design of organic Rankine cycle (ORC) power systems starts with the selection of the working fluid and the subsequent optimization of the corresponding thermodynamic cycle. More recently, systematic methods have been proposed integrating the selection of the work ...

Toward Optimal Metal–Organic Frameworks for Adsorption Chillers

Insights from the Scale-Up of MIL-101(Cr) and NH2-MIL-125

The metal–organic frameworks (MOFs) MIL-101(Cr) and NH2-MIL-125 offer high adsorption capacities and have therefore been suggested for sustainable energy conversion in adsorption chillers. Herein, these MOFs are benchmarked to commercial Siogel. The evaluation method c ...
Mutual diffusion coefficients can be successfully predicted with models based on the Darken equation. However, Darken-based models require composition-dependent self-diffusion coefficients which are rarely available. In this work, we present a predictive model for composition-dep ...
Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard-Jones systems. A strong dependency of computed diffusivities on the system size was obse ...