Understanding modern molecular dynamics: techniques and applications

Article Abstract:

Issues concerning the use of high-speed computers to study microscopic details of chemical processes are presented. The Newtonian or Hamiltonian and the Liouvelle approach are reviewed.

Chemistry, Physical and theoretical, Physical chemistry, Chemical processes, Quantum chemistry

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Constrained isothermal-isobaric molecular dynamics with full atomic virial

Article Abstract:

A study was conducted to investigate the isothermal-isobaric molecular dynamics methods in system subject to holonomic constraints with the goal of devising equations of motion in which the scaling is performed on atomic positions. The result demonstrates that the Kneller-Mulders equations generate an isothermal-isobaric ensemble distribution only for systems with nonzero total force.

Virilism

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Molecular dynamics simulations of aqueous solutions of ethanolamines

Article Abstract:

The molecular dynamics simulations performed at constant temperature and pressure to explore ethanolamines pure components and in aqueous solutions are presented. The excess molar volume is slightly overestimated in diethanolamine (DEA) at all concentrations and in methyldiethanolamine (MDEA) at low concentrations of ethanolamine.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Ethanolamines, Aqueous solution reactions, Chemical properties

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