Networked computing for ab initio modeling the chemical storage of alternative energy: Fifth term report (September-November 2016)
Abstract
During the last term, the work was centered in the implementation of a long range potential, based on the Electrostatic interaction plus van der Waals (as Improved Lennard-Jones by Pirani) to the CXZ PES, the development of the finite reactor script, to enable gas species changes along kinetic Monte Carlo simulations, and the ROBO coordinates applied to the PES MF1 and MF2 which describe the long-range interaction for the N 2 + O 2 system.References
1] C. Martí, L. Pacifici, C. Coletti, A. Laganà.A quantum-classical study of the OH + H 2 reactive andinelastic collisions.Chem. Phys. Lett. (on the Press)
2] J. Chen, X. Xu, X. Xu, D. H. Zhang, A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks, J. Chem. Phys. 138 (22) (2013) 154301.
3] F. Pirani, S. Brizi, L. F. Roncaratti, P. Casavecchia, D. Cappelletti, F. Vecchicattivi,Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations. Phys. Chem. Chem. Phys., 2008, 10, 5489–5503.
4] C. MartíAliod, Networked computing for ab initio modeling the chemical storage of alternative energy: Third term report (March-May 2016).VIRT&L-COMM.9.2016.5.
2] J. Chen, X. Xu, X. Xu, D. H. Zhang, A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks, J. Chem. Phys. 138 (22) (2013) 154301.
3] F. Pirani, S. Brizi, L. F. Roncaratti, P. Casavecchia, D. Cappelletti, F. Vecchicattivi,Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations. Phys. Chem. Chem. Phys., 2008, 10, 5489–5503.
4] C. MartíAliod, Networked computing for ab initio modeling the chemical storage of alternative energy: Third term report (March-May 2016).VIRT&L-COMM.9.2016.5.
