458 citations · 1.2k across the 11 of their papers we have counts for
11 papers
Molecular simulation of methane hydrate growth confined into a silica pore
Ángel M. Fernández-Fernández, María M. Conde, Germán Pérez-Sánchez +2
The growth of a methane hydrate seed within a silica slit pore of fixed width has been studied using AllAtom Molecular Dynamics (AA-MD). An AA force field has been used to describe…
Scaled charges for ions: an improvement but not the final word for modeling electrolytes in water
S. Blazquez, M. M. Conde, C. Vega
In this work we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na and Cl using the following values for…
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
S. Blazquez, C. Vega, M. M. Conde
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a metha…
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: extension to the ions F, Br, I, Rb, Cs
Samuel Blazquez, Maria M. Conde, Jose L. F. Abascal +1
In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb + and Cs + and the anions F, Br and I. These ions were the remainin…
Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
Ulf R. Pedersen
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for c…
The phase diagram of water from quantum simulations
Carl McBride, Eva G. Noya, Juan L. Aragones +2
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the…