TY - JOUR
T1 - Modeling the full monty
T2 - Baring the nature of surfaces across time and space
AU - Starrost, Frank
AU - Carter, Emily A.
N1 - Funding Information:
This work has been funded by the DoD-MURI program, administered by the Air Force Office of Scientific Research. We wish to thank R.L. Hayes, E.A. Jarvis, Dr. N. Moll, Dr. E. Pehlke, Prof. W.A. Curtin, Prof. G. Ertl, and Prof. M. Ortiz for several illustrations.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2002/3/10
Y1 - 2002/3/10
N2 - Computational materials research has made great strides in recent years in the description of the science of surfaces and interfaces. So far, however, the approaches generally have been limited to fixed resolutions of time and space. In effect, each group of scientists has chosen its specific scale for the "road maps" used by them to investigate surfaces and interfaces, some focusing only on highly resolved "city maps", others considering the big picture of the "countrywide" view. So, just as in the planning for improvements of, e.g., a nation's infrastructure, future progress in the field requires limitations of the models to single length and time scales to be overcome. Recently, the first steps have been taken to set up multi-scale modeling techniques, often involving collaborations of chemists, physicists, and engineers. Here, it is our aim to present a representative survey of these techniques. In particular, we discuss informed continuum approaches, the quasicontinuum method, the kinetic Monte Carlo technique and accelerated molecular dynamics simulation. We show where they have been used to date and outline where their future application holds promise.
AB - Computational materials research has made great strides in recent years in the description of the science of surfaces and interfaces. So far, however, the approaches generally have been limited to fixed resolutions of time and space. In effect, each group of scientists has chosen its specific scale for the "road maps" used by them to investigate surfaces and interfaces, some focusing only on highly resolved "city maps", others considering the big picture of the "countrywide" view. So, just as in the planning for improvements of, e.g., a nation's infrastructure, future progress in the field requires limitations of the models to single length and time scales to be overcome. Recently, the first steps have been taken to set up multi-scale modeling techniques, often involving collaborations of chemists, physicists, and engineers. Here, it is our aim to present a representative survey of these techniques. In particular, we discuss informed continuum approaches, the quasicontinuum method, the kinetic Monte Carlo technique and accelerated molecular dynamics simulation. We show where they have been used to date and outline where their future application holds promise.
KW - Ab initio quantum chemical methods and calculations
KW - Catalysis
KW - Density functional calculations
KW - Etching
KW - Growth
KW - Molecular dynamics
KW - Monte Carlo simulations
KW - Solid-gas interfaces
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U2 - 10.1016/S0039-6028(01)01546-1
DO - 10.1016/S0039-6028(01)01546-1
M3 - Article
AN - SCOPUS:0037051022
VL - 500
SP - 323
EP - 346
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-3
ER -