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- W2110368399 abstract "Abstract 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 𝓍 yields depend on the thermal relaxation time in MD simulation using temperature control methods (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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- W2110368399 date "2010-05-01" @default.
- W2110368399 modified "2023-10-18" @default.
- W2110368399 title "Dependency of Tritium Retention in Graphite on Temperature Control of Molecular Dynamics" @default.
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- W2110368399 doi "https://doi.org/10.1002/ctpp.201010074" @default.
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