Dynamical correlations and long-time tails in chemical reactions. A molecular dynamics study |
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| Institution: | 1. Chemical Engineering Faculty, Sahand University of Technology, Sahand New Town, Tabriz, Iran;2. Multiphase Systems Research Lab., School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran;1. State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;2. Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology, School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;1. Beykent University, Engineering and Architecture Faculty, Chemical Engineering Department, Ayazağa, İstanbul, Turkey;2. Malaviya National Institute of Technology (MNIT), Department of Chemical Engineering, Jaipur, Rajasthan, India;3. Chemical and Materials Engineering Department, Faculty of Engineering, King Abdulaziz University, Jeddah, Saudi Arabia;4. Department of Chemical Engineering, Polytechnic School, Federal University of Bahia (UFBA), Salvador, Brazil;5. İstanbul Esenyurt University, Engineering and Architecture Faculty, Industrial Engineering Department, Esenyurt, İstanbul, Turkey;1. Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil;2. Fundação de Ciência e Tecnologia, Porto Alegre, RS, Brazil;1. Graduate Institute of Animal Vaccine Technology, National Pingtung University of Science and Technology, 1, Shuefu Road, Neipu, Pingtung 91201, Taiwan;2. Department of Tropical Agriculture and International Cooperation, National Pingtung University of Science and Technology, 1, Shuefu Road, Neipu, Pingtung 91201, Taiwan |
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| Abstract: | A simple hard-sphere and disk model of a chemical reaction of the type A + B ⇌ C + D is studied by molecular dynamics (MD). Ensemble and time averages are carried out so that the MD calculation simulates chemical relaxation in a homogeneous system which is in equilibrium with respect to the mechanical degrees of freedom. For large times, the decay of the concentrations of the different species is not given by the expected exponential law but shows a long-time tail instead. A simple explanation of the effect is given in terms of recollision events (dynamical correlations) between pairs of particles. It is argued that non-exponential decay of the kind observed might be a general phenomenon in chemical reactions. |
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