76 citations · 688 across the 24 of their papers we have counts for
3 papers · 1 filter
The range of meta stability of ice-water melting for two simple models of water
Carl McBride, Carlos Vega, Eduardo Sanz +2
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E mo…
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…
Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim's thermodynamic perturbation theory and computer simulations
L. González MacDowell, M. Mueller, C. Vega +1
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Re…