XY plane snapshots of equilibrated configurations of H2 (red) adsorption in syndiotactic polystyrene (sPS) at T=60 K obtained by

Grand Canonical Monte Carlo simulations: δ phase (left) sPS and ε phase (right) sPS using a Lennard-Jones potential.

Kevin R. Arriola González, Alejandro Gil-Villegas & Susana Figueroa-Gerstenmaier (2023) Quantum effects of hydrogen storage in ϵ and δ semicrystalline phases of syndiotactic

polystyrene through adsorption, Molecular Physics, 121:19-20, DOI: 10.1080/00268976.2023.2244611

Liquid-Vapor phase equilibria of palmitic acid at T=760 K were obtained through Molecular Dynamics simulation using the NVT

ensemble with N=3000 molecules and the TraPPE-UA forcefield. Simulation box dimensions were 13.5 nm × 13.5 nm × 27.0 nm.

Determination of liquid–vapor equilibrium and critical properties of fatty acids for biodiesel production through molecular dynamics. Kevin R. Arriola González,

J.C. Armas-Perez, E. Vázquez-Núñez, J.C. Cárdenas, A. Mendoza, J.A. Reyes-Aguilera and S. Figueroa-Gerstenmaier, J. Phys.: Condens. Matter 2022, 34, 214002, DOI: 10.1088/1361-648X/ac5996

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XY plane snapshots of equilibrated configurations of H2 (red) adsorption in syndiotactic polystyrene (sPS) at T=60 K obtained by

Liquid-Vapor phase equilibria of palmitic acid at T=760 K were obtained through Molecular Dynamics simulation using the NVT

SIMULATION GALLERY