In this work we illustrate a Grid-empowered [1] simulation approach to the study of vibrational state-specific collision cross sections and rate constants of elementary gas phase processes involving carbon oxides [2,3]. The objective of the work is to further develop the tools of the so called Grid Empowered Molecular Simulator (GEMS) [4] supporting collaborative work within the recently approved EGI Virtual Team [5] for the Chemistry, Molecular and Materials Science and Technology (CMMST) proposed in the withe paper approved in the Computational Chemistry Division of Euchems in its last meeting (August 2012) [6]. At same time the objective of the work is also the use of GEMS for running massive calculations for use in the theoretical modeling of the Earth and planetary atmospheric reentry and of non-equilibrium reactive gas flows containing CO2 and CO molecules [7,8]. The section of GEMS used for that purpose is based on classical trajectory simulations of the collision dynamics and on a bond-bond semiempirical description of the intermolecular interaction potential, that allows the formulation of full dimension potential energy surfaces (the main input of simulations) for small and medium size systems. In particular extended calculations have been performed for vibrational excitation of CO2, dissociation and de-excitation by another CO2 molecule. Extensions to other processes relevant for the modeling of gaseous flows and atmospheres, such as CO + CO → C + CO2 and CO2 + N2, are object of current work. Here the case of CO2 + CO2 collision cross sections and rates will be presented as an example of extensive application of the method.

STATE-TO-STATE CROSS SECTIONS AND RATE CONSTANTS OF ENERGY TRANSFER AND DISSOCIATION OF CARBON OXIDES IN GAS FLOWS, EARTH AND PLANETARY ATMOSPHERES

LOMBARDI, Andrea;FAGINAS LAGO, Maria Noelia;LAGANA', Antonio
2013

Abstract

In this work we illustrate a Grid-empowered [1] simulation approach to the study of vibrational state-specific collision cross sections and rate constants of elementary gas phase processes involving carbon oxides [2,3]. The objective of the work is to further develop the tools of the so called Grid Empowered Molecular Simulator (GEMS) [4] supporting collaborative work within the recently approved EGI Virtual Team [5] for the Chemistry, Molecular and Materials Science and Technology (CMMST) proposed in the withe paper approved in the Computational Chemistry Division of Euchems in its last meeting (August 2012) [6]. At same time the objective of the work is also the use of GEMS for running massive calculations for use in the theoretical modeling of the Earth and planetary atmospheric reentry and of non-equilibrium reactive gas flows containing CO2 and CO molecules [7,8]. The section of GEMS used for that purpose is based on classical trajectory simulations of the collision dynamics and on a bond-bond semiempirical description of the intermolecular interaction potential, that allows the formulation of full dimension potential energy surfaces (the main input of simulations) for small and medium size systems. In particular extended calculations have been performed for vibrational excitation of CO2, dissociation and de-excitation by another CO2 molecule. Extensions to other processes relevant for the modeling of gaseous flows and atmospheres, such as CO + CO → C + CO2 and CO2 + N2, are object of current work. Here the case of CO2 + CO2 collision cross sections and rates will be presented as an example of extensive application of the method.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1156550
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