95 citations · 179 across the 9 of their papers we have counts for
4 papers · 1 filter
Spherically averaged versus angle-dependent interactions in quadrupolar fluids
Bortolo Matteo Mognetti, Martin Oettel, Leonid Yelash +3
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular proper…
Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide
Bortolo Matteo Mognetti, Leonid Yelash, Peter Virnau +4
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the t…
Calculation of local pressure tensors in systems with many-body interactions
Hendrik Heinz, Wolfgang Paul, Kurt Binder
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has bee…
Simulation of models for the glass transition: Is there progress?
Kurt Binder, Jörg Baschnagel, Walter Kob +1
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching t…