By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on the combination of collaborative interoperable service oriented computing and the usage of high performance – high throughput technologies, the results of crossed molecular beam experiments have been virtually simulated and compared with the real (measured) laboratory data for the reactive system OH+CO. The direct comparison of theoretically predicted laboratory angular distributions with experimental raw data avoids possible uncertainties associated with the analysis of crossed beam experiments, in which trial centre-of-mass functions are tested until the best-fit of the experimental data is achieved. To make such a comparison as accurate as possible, the rotational distributions of the OH radicals employed in previous crossed beam experiments have been characterized by laser-induced-fluorescence. The capability of performing massive calculations using grid-distributed technologies has allowed the running of quasiclassical trajectory calculations for all the initial rotational states of the OH radicals present in the beam (from the ground rotational state NOH=1 up to NOH=10) on three different potential energy surfaces and the comparison of related outcomes.
The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N=1-10)+CO(j=0-3) reaction
LAGANA', Antonio;CASAVECCHIA, Piergiorgio;BALUCANI, Nadia
2012
Abstract
By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on the combination of collaborative interoperable service oriented computing and the usage of high performance – high throughput technologies, the results of crossed molecular beam experiments have been virtually simulated and compared with the real (measured) laboratory data for the reactive system OH+CO. The direct comparison of theoretically predicted laboratory angular distributions with experimental raw data avoids possible uncertainties associated with the analysis of crossed beam experiments, in which trial centre-of-mass functions are tested until the best-fit of the experimental data is achieved. To make such a comparison as accurate as possible, the rotational distributions of the OH radicals employed in previous crossed beam experiments have been characterized by laser-induced-fluorescence. The capability of performing massive calculations using grid-distributed technologies has allowed the running of quasiclassical trajectory calculations for all the initial rotational states of the OH radicals present in the beam (from the ground rotational state NOH=1 up to NOH=10) on three different potential energy surfaces and the comparison of related outcomes.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
