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.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code:

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.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code:

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.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code: