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Microscopic Models for Chemical Thermodynamics

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(1)Microscopic Models for Chemical Thermodynamics Vadim A. Malyshev. To cite this version: Vadim A. Malyshev. Microscopic Models for Chemical Thermodynamics. [Research Report] RR-5200, INRIA. 2004, pp.22. �inria-00070792�. HAL Id: inria-00070792 https://hal.inria.fr/inria-00070792 Submitted on 19 May 2006. HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers.. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés..

(2) INSTITUT NATIONAL DE RECHERCHE EN INFORMATIQUE ET EN AUTOMATIQUE. Microscopic Models for Chemical Thermodynamics V. A. Malyshev INRIA, France. N° 5200 May 2004. ISSN 0249-6399. ISRN INRIA/RR--5200--FR+ENG. THÈME 1. apport de recherche.

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(213)  = µ6

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(225) T N_R^cgŽj@vR\ –

(226) T¬PR^l`T π1 c1,e = π2 c2,e v21 π1 = π2 v12. vjj 0. C. K1 < K 2. T ujj 0 (T ). ujj 0. Tj + K j − K j 0 ≥ 0. ujj 0 (T ) = 0 gβ (r) = P (|ξ| > r). wjj 0. Oc,β (t). 0. ξ. β. Oc,β (t). {1, 2}. v21 = w21 , v12 = gβ (K2 − K1 )w12. . J1 = X˙ 1. J1 =. dc1 dt. dc1 = c2 u21 − c1 u12 , c2 = c − c1 dt J1 =. 1 − exp(−βA) + u−1 12 exp(−βA). u−1 21. .0/ 1S .32.

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