8,995 research outputs found
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110)
We describe a first-principles statistical mechanics approach enabling us to
simulate the steady-state situation of heterogeneous catalysis. In a first step
density-functional theory together with transition-state theory is employed to
obtain the energetics of all relevant elementary processes. Subsequently the
statistical mechanics problem is solved by the kinetic Monte Carlo method,
which fully accounts for the correlations, fluctuations, and spatial
distributions of the chemicals at the surface of the catalyst under
steady-state conditions. Applying this approach to the catalytic oxidation of
CO at RuO2(110), we determine the surface atomic structure and composition in
reactive environments ranging from ultra-high vacuum (UHV) to technologically
relevant conditions, i.e. up to pressures of several atmospheres and elevated
temperatures. We also compute the CO2 formation rates (turnover frequencies).
The results are in quantitative agreement with all existing experimental data.
We find that the high catalytic activity of this system is intimately connected
with a disordered, dynamic surface ``phase'' with significant compositional
fluctuations. In this active state the catalytic function results from a
self-regulating interplay of several elementary processes.Comment: 18 pages including 9 figures; related publications can be found at
http://www.fhi-berlin.mpg.de/th/th.htm
An Efficient Hybrid Ant Colony System for the Generalized Traveling Salesman Problem
The Generalized Traveling Salesman Problem (GTSP) is an extension of the
well-known Traveling Salesman Problem (TSP), where the node set is partitioned
into clusters, and the objective is to find the shortest cycle visiting each
cluster exactly once. In this paper, we present a new hybrid Ant Colony System
(ACS) algorithm for the symmetric GTSP. The proposed algorithm is a
modification of a simple ACS for the TSP improved by an efficient GTSP-specific
local search procedure. Our extensive computational experiments show that the
use of the local search procedure dramatically improves the performance of the
ACS algorithm, making it one of the most successful GTSP metaheuristics to
date.Comment: 7 page
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