IDEA: Interface dynamics and energetics algorithm

✍ Scribed by D. Duca; G. Barone; S. Giuffrida; Zs. Varga

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 594 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20722

✦ Synopsis

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 adsorption of carbon monoxide on nickel, palladium, and platinum surfaces, were first studied to test the capability of the code in modeling real frames. On the whole, the simulated results showed that IDEA could reproduce the inner characteristics of the studied systems and predict properties not yet experimentally investigated. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007