On microscopic simulations of nonequilibrium chemical systems

• Autorzy: Górecki J. , Górecka J. N.
• Konferencja: MD Simulations in Poland: 1st National Symposium (28-30.09.2000, Gdańsk)
• Języki publikacji: EN

Abstrakty

EN

In this paper we discuss applications of molecular dynamics in modeling of nonequilibrium effects in chemical systems. We focus our attention on simulations, which use the "reactive" hard spheres technique. It is demonstrated that information on nonequilibrium rate constant in a system with a thermally activated reaction can be easily obtained from such simulations. We also present results for a wavefront propagation in a system with an autocatalitic reaction: A + B --> A + A.

Słowa kluczowe

EN

molecular dynamics; reactive hard spheres; rate constant; chemical wave front

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2001
• Tom: Vol. 5, No 3
• Strony: 341--353
• Opis fizyczny: Bibliogr. 39 poz., rys.

Twórcy

autor

Górecki J.

• Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland

autor

Górecka J. N.

• Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland

Bibliografia

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