120 citations · 279 across the 5 of their papers we have counts for
5 papers
Variational Umbrella Seeding for Calculating Nucleation Barriers
Willem Gispen, Jorge R. Espinosa, Eduardo Sanz +2
In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far…
Seeding Approach to nucleation in the NVT ensemble: the case of bubble cavitation in overstretched Lennard Jones fluids
Pablo Rosales-Pelaez, Ignacio Sanchez-Burgos, Chantal Valeriani +2
Simulations are widely used to study nucleation in first order phase transitions due to the fact that they have access to the relevant length and time scales. However, simulations…
The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations
J. R. Espinosa, C. Vega, E. Sanz
The interfacial free energy between a crystal and a fluid, γ cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty…
The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation
Eduardo Sanz, Carl McBride, Carlos Vega
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to …
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…