| 查看: 1122 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者larychen将赠送您 100 个金币 | ||
larychen金虫 (正式写手)
|
[求助]
Lammps基础上模拟热解反应
|
|
|
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 |
回复此楼» 猜你喜欢
深圳大学应用技术学院招聘凝聚态物理博士后
已经有124人回复
-
求助中医院临床中医中标的青年标书学习，谢谢
已经有5人回复
-
物理学I论文润色/翻译怎么收费?
已经有138人回复
-
浙大物院表面物理课题组长期招收普博及直博学生
已经有259人回复
-
【征稿】Springer Nature热电专题 Discover Materials / Discover Chemistry
已经有47人回复
-
25届硕士申请，材料计算方向
已经有2人回复
-
课题组招1-2名硕士
已经有1人回复
-
机时越来越贵之后，我把一部分 DFT 流程搬到了 AI 计算平台上
已经有0人回复
-
斯坦福大学与Elsevier世界前2%学者新排名查询
已经有0人回复
-
27申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有19人回复
|
能! 发自小木虫IOS客户端 |
2楼2021-11-09 00:52:15