Time evolution of a small reactive system

We investigate the irreversible evolution of a small system in which a chemical reaction takes place. We have two main goals: the first requires to find an equation to produce a time-irreversible behavior,the second consists in introducing a simple exactly solvable model in order to understand basic...

Повний опис

Збережено в:
Бібліографічні деталі
Дата:2013
Автор: Badiali, J.P.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2013
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/120847
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Time evolution of a small reactive system / J.P. Badiali // Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 430031-13. — Бібліогр.: 27 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
Опис
Резюме:We investigate the irreversible evolution of a small system in which a chemical reaction takes place. We have two main goals: the first requires to find an equation to produce a time-irreversible behavior,the second consists in introducing a simple exactly solvable model in order to understand basic facts in chemical kinetics. Our basic tool is the transition function counting the number of paths joining two points in the reactive coordinates system. An exact quantum Smoluchowski equation is derived for the reactive system in vacuum, in presence of a solvent in equilibrium at any time with the reactive system a new Smoluchowski equation is obtained. The transition from a quantum regime to a classical one is discussed. The case of a reactive system not in equilibrium with its neighborhood is investigated in terms of path integral and via a partial differential function. Memory effects and closure assumptions are discussed. Using a simple potential model the chemical rate constant is calculated exactly and questions such as the meaning of the activation energy or the physical content of the so-called prefactor are investigated.