Title: A study of the impact of long range interactions on the reactivity of N + N₂ using the Grid Empowered Molecular Simulator GEMS

Authors: Sergio Rampino, Fernando Pirani, Ernesto Garcia, Antonio Lagana

Addresses: Dipartimento di Chimica, Universita degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italia. ' Dipartimento di Chimica, Universita degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italia. ' Departamento de Quimica Fisica, Universidad del Pais Vasco, Paseo de la Universidad 7, 01006 Vitoria, Espana. ' Dipartimento di Chimica, Universita degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italia

Abstract: The Potential Energy Surface (PES) of the N + N₂ atom diatom system has been reformulated using the Largest Angle Generalisation of the Rotating Bond Order (LAGROBO) functional form for interpolating ab initio points in the short distance region and using a modified Lennard-Jones functional form to model the van der Waals interaction at long range. On the proposed surface extended quantum calculations have been performed using the Dynamics module of the Grid Empowered Molecular Simulator (GEMS) on the European Grid platform. The values of the calculated thermal rate coefficients fairly well reproduce the experimental results.

Keywords: chemistry; grid computing; scientific workflows; reactive scattering; quantum dynamics; quantum kinetics; nitrogen exchange reaction; potential energy surface; molecular dynamics; simulation; GEMS; thermal rate coefficients; long range interactions.

DOI: 10.1504/IJWGS.2010.033792

International Journal of Web and Grid Services, 2010 Vol.6 No.2, pp.196 - 212

Published online: 30 Jun 2010 *

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