Isothermal-isobaric molecular dynamics simulations of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystals

Article Abstract:

A study was conducted to carry out isothermal-isobaric molecular dynamics simulations of 1,3,5,7-tetraazacyclooctane (HMX) crystals. Molecular packing computations for the alpha, beta and photon phases of HMX were carried out. The impact of thermal effects on the structural parameters of various phases of the crystal was also analyzed. Experimental results indicated that Buckingham potentials developed for hexahydro-1,3,5-triazine can be utilized as a general nitramine potential.

Crystals, Crystallization

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Simulations of the solid, liquid, and melting of 1-n-buty1-4-amino-1,2,4-triazolium bromide

Article Abstract:

Molecular dynamics simulations are used to study the solid and liquid properties and to predict the melting point of 1-n-propy1-4-amino-1,2,4-triazolium bromide ([patr][Br]) using force field based on Canongia Lopes and coworkers. The structures of the solid and liquid phases are characterized with radial distribution functions, which show that there are strong spatial correlations among neighboring ion pairs in liquid [patr][Br].

Amino acids, Bromides, Chemical properties, Bromides (Chemistry)

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Molecular dynamics simulations of the oxidation of aluminum nanoparticles

Article Abstract:

A study of the oxidation of aluminum nanoparticles is presented with classical molecular dynamics and the Streitz-Mintmire electrostatic plus (ES+) potential that allows for the variation of electrostatic charge on all atoms in the simulation. It also studied the structure and charge distributions of bulk crystalline alpha-Al2O3, a surface slab of alpha-Al2O3 with an exposed (0001) basal plane, and an isolated Al2O3 nanoparticle.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aluminum Compounds, Methods, Oxidation-reduction reaction, Oxidation-reduction reactions, Atomic properties

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