IDEA: interface dynamics and energetics algorithm

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

Risultato della ricerca: Article

9 Citazioni (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 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.
Lingua originaleEnglish
pagine (da-a)2483-2499
Numero di pagine17
RivistaJournal of Computational Chemistry
Volume28
Stato di pubblicazionePublished - 2007

Fingerprint

Interface Dynamics
Subroutines
D.3.2 [Programming Languages]: Language Classifications - Fortran
FORTRAN (programming language)
Palladium
Carbon Monoxide
Platinum
Nickel
Energy
Physical Model
Operating Systems
Ordinary differential equations
Carbon monoxide
Ordinary differential equation
Gases
Predict
Modeling

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Cita questo

IDEA: interface dynamics and energetics algorithm. / Duca, Dario; Giuffrida, Sergio; Barone, Giampaolo; Giuffrida, Sergio; Varga; Duca, Dario; Barone, Giampaolo.

In: Journal of Computational Chemistry, Vol. 28, 2007, pag. 2483-2499.

Risultato della ricerca: Article

Duca, D, Giuffrida, S, Barone, G, Giuffrida, S, Varga, Duca, D & Barone, G 2007, 'IDEA: interface dynamics and energetics algorithm', Journal of Computational Chemistry, vol. 28, pagg. 2483-2499.
Duca, Dario ; Giuffrida, Sergio ; Barone, Giampaolo ; Giuffrida, Sergio ; Varga ; Duca, Dario ; Barone, Giampaolo. / IDEA: interface dynamics and energetics algorithm. In: Journal of Computational Chemistry. 2007 ; Vol. 28. pagg. 2483-2499.
@article{29b27b553be3451fb8550f7bd8fd204f,
title = "IDEA: interface dynamics and energetics algorithm",
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.",
author = "Dario Duca and Sergio Giuffrida and Giampaolo Barone and Sergio Giuffrida and Varga and Dario Duca and Giampaolo Barone",
year = "2007",
language = "English",
volume = "28",
pages = "2483--2499",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",

}

TY - JOUR

T1 - IDEA: interface dynamics and energetics algorithm

AU - Duca, Dario

AU - Giuffrida, Sergio

AU - Barone, Giampaolo

AU - Giuffrida, Sergio

AU - Varga, null

AU - Duca, Dario

AU - Barone, Giampaolo

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10447/8801

M3 - Article

VL - 28

SP - 2483

EP - 2499

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

ER -