4 papers
Structural and dynamical behavior of methane-water systems under nanoconfinement
José Torres-Arenas, Ángel M. Fernández-Fernández, Martín Pérez-Rodríguez +1
We investigate the structural and dynamical behavior of methane water systems under nanoconfinement using molecular dynamics simulations across pore widths from 1 to 5 nm. Structur…
Methane hydrate nucleation frustration and dimensional reduction of structural order under nanoconfinement
Jose Torres-Arenas, Ãngel M. Fernández-Fernández, MartÃn Pérez-RodrÃguez +1
Methane hydrate nucleation under nanoconfinement remains poorly understood due to the complex interplay between geometric restriction and molecular ordering. Here, we investigate t…
Molecular simulation of methane hydrate growth confined into a silica pore
Ãngel M. Fernández-Fernández, MarÃa 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…
On the interfacial properties of hydroquinone: realistic and coarse-grained molecular models from computer simulation
M. J. Torrejón, B. RodrÃguez GarcÃa, J. Algaba +6
In this work, we determine the vapor-liquid (VL) coexistence and interfacial properties of the hydroquinone (HQ) pure system from molecular dynamics simulations. We employ th…