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Dependency of Tritium Retention in Graphite on Temperature Control of Molecular Dynamics
Author(s) -
Ito A.,
Ohya K.,
Inai K.,
Nakamura H.
Publication year - 2010
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/ctpp.201010074
Subject(s) - molecular dynamics , divertor , hydrogen , materials science , graphite , hydrogen atom , relaxation (psychology) , thermostat , chemical physics , atomic physics , thermodynamics , plasma , chemistry , physics , computational chemistry , organic chemistry , composite material , quantum mechanics , psychology , social psychology , alkyl , tokamak
We have investigated the carbon plasma facing material and hydrogen atom interaction by the use of molecular dynamics simulation to clarify chemical erosion processes on divertor plate. The present paper is our first try at elucidation of temperature dependence by the molecular dynamics. Temperature was controlled by using Langevin thermostat method. As a result, the retention of hydrogen atom achieve steady state, and the CH 4 was generated, which was not found MD simulations without a temperature control method. About 30 percent of injected hydrogen atoms are retained. CH 4 yields has a peak at 600 K, which accords with experimental results. A dominant path of CH 4 generation found by the present molecular dynamics simulation is as follows: a CH is detached from eroded surface and then it grows into CH 4 adsorbing hydrogen atoms via CH 2 and CH 3 . In addition, we propose the problem that the hydrogen atom retention and CH yields depend on the thermal relaxation time in MD simulation using temperature control methods (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)