20 records found

1

## Authored

Spectral line shape models can successfully reproduce experimental Rayleigh-Brillouin spectra, but they need knowledge about the bulk viscosity ηb. Light scattering involves GHz frequencies, but since ηb is only documented at low frequencies, ηb is usually left as a free param ...

## Finite-size effects of diffusion coefficients computed from molecular dynamics

### A review of what we have learned so far

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 com ...

## Transport Properties of Fluids

### Methodology and Force Field Improvement using Molecular Dynamics Simulations

The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear viscosity of water. The SPC/E and TIP ...

## 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 sin ...

## CO_{2} solubility in small carboxylic acids

### Monte Carlo simulations and PC-SAFT modeling

Carbon dioxide (CO_{2}) can electrochemically be converted to a range of products including formic acid (HCOOH) and acetic acid (CH_{3}COOH). The yield of the products in an electrolysis cell depends on the solubility of CO_{2} in the (aqueous) mixture.
...

## CO_{2} solubility in small carboxylic acids

### Monte Carlo simulations and PC-SAFT modeling

Carbon dioxide (CO_{2}) can electrochemically be converted to a range of products including formic acid (HCOOH) and acetic acid (CH_{3}COOH). The yield of the products in an electrolysis cell depends on the solubility of CO_{2} in the (aqueous) mixture.
...

## Prediction of composition-dependent self-diffusion coefficients in binary liquid mixtures

### The missing link for Darken-based models

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- ...

## Optimizing nonbonded interactions of the OPLS force field for aqueous solutions of carbohydrates

### How to capture both thermodynamics and dynamics

Knowledge on thermodynamic and transport properties of aqueous solutions of carbohydrates is of great interest for process and product design in the food, pharmaceutical, and biotechnological industries. Molecular simulation is a powerful tool to calculate these properties, bu ...

Vapour–liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of mol ...

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 o ...

A method is proposed for calculating the shear viscosity of a liquid from finite-size effects of self-diffusion coefficients in Molecular Dynamics simulations. This method uses the difference in the self-diffusivities, computed from at least two system sizes, and an analytic e ...

For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principl ...

## Thermodynamic and transport properties of crown-ethers

### Force field development and molecular simulations

Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the ...

Monte Carlo (MC) simulations in ensembles with a fixed chemical potential or fugacity, for example the grand-canonical or the osmotic ensemble, are often used to compute phase equilibria. Chemical potentials can be computed either with an equation of state (EoS) or from molecu ...