IDEA: interface dynamics and energetics algorithm

Dario Duca, Giampaolo Barone, Varga, Dario Duca, Giampaolo Barone, Sergio Giuffrida, Sergio Giuffrida

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

IDEA, interface dynamics and energetics algorithm, was implemented, in FORTRAN, under different operating systems to mimic dynamics and energetics of elementary events involved in interfacial processes. The code included a parallel elaboration scheme in which both the stochastic and the deterministic components, involved in the developed physical model, worked simultaneously. IDEA also embodied an optionally running VISUAL subroutine, showing the dynamic energy changes caused by the surface events, e.g., occurring at the gas-solid interface. Monte Carlo and ordinary differential equation system subroutines were employed in a synergistic way to drive the occurrence of the elementary events and to manage the implied energy flows, respectively. Biphase processes, namely isothermal and isobaric adsorptionof carbon monoxide on nickel, palladium, and platinum surfaces, were first studied to test the capability of the codein modeling real frames. On the whole, the simulated results showed that IDEA could reproduce the inner characteristicsof the studied systems and predict properties not yet experimentally investigated.
Original languageEnglish
Pages (from-to)2483-2499
Number of pages17
JournalJournal of Computational Chemistry
Volume28
Publication statusPublished - 2007

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Computational Mathematics

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