NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Implementation of variable time step stochastic dynamics for electronically inelastic gas-surface collisionsA variable time step algorithm has been implemented for solving the stochastic equations of motion for gas-surface collisions. It has been tested for a simple model of electronically inelastic collisions with an insulator surface in which the phonon manifold acts as a heat bath and electronic states are localized. In addition to reproducing the accurate nuclear dynamics of the surface atoms, numerical calculations have shown the algorithm to yield accurate ensemble averages of physical observables such as electronic transition probabilities and total energy loss of the gas atom to the surface. This new algorithm offers a gain in efficieny of up to an order of magnitude compared to fixed time step integration.
Document ID
19880023443
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Garrett, Bruce C.
(Chemical Dynamics Corp. Severn, MD, United States)
Swaminathan, P. K.
(Chemical Dynamics Corp. Severn, MD, United States)
Murthy, C. S.
(Chemical Dynamics Corp. Severn, MD, United States)
Redmon, Michael J.
(Chemical Dynamics Corp. Upper Marlboro, MD, United States)
Date Acquired
August 13, 2013
Publication Date
September 1, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 87
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
88A10670
Funding Number(s)
CONTRACT_GRANT: F04611-86-C-0068
CONTRACT_GRANT: NAS2-12356
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available