TY - JOUR
T1 - Coarse-graining the computations of surface reactions
T2 - Nonlinear dynamics from atomistic simulators
AU - Makeev, Alexei G.
AU - Kevrekidis, Ioannis G.
N1 - Funding Information:
This work was partially supported by NSF, DARPA and AFOSR. The authors gratefully acknowledge collaboration and discussions with Professors C.W. Gear, D. Maroudas and A.Z. Panagiotopoulos over the last several years, and in particular for the work originally published in [19,20] . We are grateful for the opportunity to contribute to a volume honoring Professor Gerhard Ertl. We have learned from him and have been inspired by his work since we were students; the long collaboration with his group at the Fritz–Haber-Institut on microdesigned/addressable catalysts has been a wonderful experience. His wisdom, enthusiasm, kindness and guidance set for us the example of what a scientist should strive for.
PY - 2009/6/1
Y1 - 2009/6/1
N2 - We review and discuss the use of equation-free computation in extracting coarse-grained, nonlinear dynamics information from atomistic (lattice-gas) models of surface reactions. The approach is based on circumventing the explicit derivation of macroscopic equations for the system statistics (e.g., average coverage). Short bursts of appropriately initialized computational experimentation with the lattice-gas simulator are designed "on demand" and processed in the spirit of the coarse timestepper introduced in Theodoropoulos et al. (2000) (K. Theodoropoulos, Y.-H. Qian, I.G. Kevrekidis, Proc. Natl. Acad. Sci. USA 97 (2000) 9840). The information derived from these computational experiments, processed through traditional, continuum numerical methods is used to solve the macroscopic equations without ever deriving them in closed form. The approach is illustrated through two computational examples: the CO oxidation reaction, and the NO + CO/Pt(1 0 0) reaction.
AB - We review and discuss the use of equation-free computation in extracting coarse-grained, nonlinear dynamics information from atomistic (lattice-gas) models of surface reactions. The approach is based on circumventing the explicit derivation of macroscopic equations for the system statistics (e.g., average coverage). Short bursts of appropriately initialized computational experimentation with the lattice-gas simulator are designed "on demand" and processed in the spirit of the coarse timestepper introduced in Theodoropoulos et al. (2000) (K. Theodoropoulos, Y.-H. Qian, I.G. Kevrekidis, Proc. Natl. Acad. Sci. USA 97 (2000) 9840). The information derived from these computational experiments, processed through traditional, continuum numerical methods is used to solve the macroscopic equations without ever deriving them in closed form. The approach is illustrated through two computational examples: the CO oxidation reaction, and the NO + CO/Pt(1 0 0) reaction.
KW - Lattice-gas
KW - Models of surface chemical reactions
KW - Monte Carlo simulation
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U2 - 10.1016/j.susc.2008.08.042
DO - 10.1016/j.susc.2008.08.042
M3 - Article
AN - SCOPUS:65149095680
VL - 603
SP - 1696
EP - 1705
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 10-12
ER -