Can you help me model multiple ABAB stacking graphene layers. I tried using MATLAB by coding. is there any easier method?
My purpose is to do MD simulations in LAMMPS
This is a very good question.
A start on an answer to this question is given in Section 3 in
Hydrogen adsorption around lithium atoms anchored on graphene vacancies
https://www.researchgate.net/publication/236649021_Hydrogen_adsorption_around_lithium_atoms_anchored_on_graphene_vacancies
More to the point, see Section II, starting on page 4, in
Including screening in van-der-Waals corrected DFT calculations. The case of atoms and small molecules physisorbed on graphene
https://arxiv.org/pdf/1402.0444.pdf
Article Hydrogen adsorption around lithium atoms anchored on graphen...
Thank You sir. Ill go through the papers and will contact you if im stuck.
Hi, Can anyone help me suggest some papers or books to understand more about conversion of crystalline carbon to amorphous carbon? What are the different methods and reasons that can facilitate...
06 July 2018 4,268 3 View
Can anyone help me identify and analyse some of the peaks here in Raman Spectroscopy data of exfoliated graphene? I have a 2D peak shift of almost 40cm-1 when compared to my base graphite flake...
05 June 2018 8,817 3 View
Can we distinguish multilayer graphene with bulk graphite flake? I have an AFM result of 4-8 nm but raman peak intensity ratio I2D/IG is almost same of 0.4-0.5. It shows a shift in 2D peak of...
04 May 2018 3,728 7 View
Hi, After exfoliation and filtration of layered materials, How to dissolve nitrocellulose membrane to get free-standing graphene film or coated on glass slide ? I read, we need to dissolve it...
31 December 2017 1,729 4 View
05 June 2015 9,860 5 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...
02 March 2021 2,431 3 View
Hello all, In SPSS I am going to code 2 open-ended questions. I have already read all the answers and I made a list of the most important categories to which I can code the answers. This question...
02 March 2021 1,757 4 View
Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...
02 March 2021 4,910 3 View