Publications by authors named "Meryll Barraco"
Article Synopsis
- Two generic force fields were enhanced with partial charges to create all-atom empirical potentials for studying the crystal structures of organic phloroglucinol (Phg) and inorganic hexachlorocyclotriphosphazene (HCCP) at various temperatures.
- HCCP-Phg network polymers might be useful as hydrogen barrier layers for automotive hydrogen storage, but effective modeling requires accurate representation of these molecules in their dense phases.
- Molecular dynamics simulations showed that both force fields accurately maintained the crystal structures, with Phg stabilized by hydrogen bonds and HCCP by van der Waals forces, and performed well under constant pressure, correlating with experimental crystallographic data.
This work compares eight classical H molecular models in the gas phase taken from the existing literature. All models are based on Lennard-Jones (LJ) 12-6 terms for the van der Waals interactions and hence easier to transfer to multiphase molecular simulations than more sophisticated potentials. The H potentials tested include one-site, two-site, three-site, and five-site models, with the sites being either the H atoms, the center-of-mass of the H molecule, or massless sites.
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