I am currently working on supercapacitors, have not got too much kniwledge on MD. I have to create a supercapacitor model..for that i am thinking the material to be rGO/metal oxide composite. Where i can create the model of electrodes easily?
You can try with topotools. best of luck!
https://sites.google.com/site/akohlmey/software/topotools
You may tweak some structure with VESTA. create a long unit cell with your desired Carbon-atom graphene layer, Oxide layer and gapping. To check how these "serendipitous" , to say some extant, cells are made, search YouTube for "Doping and Alloying with VESTA". Some softwares like Atomsk do allow .cif file uploading into simulation (you probably know better); or in-line .cif -imitating codes can be included into some MD program scripts as well (for example, LAMMPS). Open the produced .cif file with any text editor to check the text codes for your created unit cell. However, if you want to model random alignment of graphene oxide layers, that would be tough through this method. The tricky part for graphene oxide is to explicitly mention the oxidized group nature (epoxy/ carbonyl/carboxyl/ hydroxyl etc) in this approach; and periodicity of substituted groups can mess up your modelling.
Please follow this article Graphene/metal oxide composite electrode materials for energy storage
January 2012Nano Energy 1(1):107–131
DOI: 10.1016/j.nanoen.2011.11.001
Zhong-Shuai WuGuangmin ZhouLichang YinLichang YinShow all 6 authorsHui-Ming ChengHui-Ming Cheng
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