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Lammps基础上模拟热解反应
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Computational details. The molecular dynamics simulation was calculated by LAMMPS.[1 ] The atomistic simulations were carried out with periodic boundary contain ~56000 atoms. Interactions between carbon atoms were described by REAXC potential.[2] The charge of carbon atoms was also specified in REAXC force field. The static electric interactions were described by Coulomb’s low by describing atoms as point charge particles. The initial configurations were created by randomly packing and orienting 6x6, 7x7 9x9, 10x10 and 12x12 supercells of bilayer and tri-layer graphene with different, and subsequently randomly adding carbon atoms into the system. The whole systems were put into a cubic box with length of ~14nm. The initial systems were firstly heated up to 300K for 1*10-9 s to eliminated irregularities during building initial configuration until equilibrated. Then the system was heated to 1373K using Nose-Hoover thermostat with a temperature damping of . Then the structures were held at the target temperature of 1373K for 2*10-9 s. At the last step, two different conditions were applied to two different system. One was held at pressure of 25MPa with extra voltage of 3V/nm with NPT ensemble, [3, 4] the other was held at normal pressure without extra voltage. During the last period run of simulation, the structures of system were dumped every 0.2 ns. The graphitization rate was characterized by the ratio between carbon in sp2 configuration and sp3 configuration. 根据以上能否写出in文件和data文件 |
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