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cond-mat.stat-mech2008
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…
cond-mat.stat-mech2008
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…