Majid Shahbabaei

9 Questions 15 Answers 0 Followers

Questions related from Majid Shahbabaei

May the PMF calculation in non-equilibrium simulations through PDF or RDF be corrected?

Dear All, I want to calculate the PMF (Potential men force) in my system. I am doing Non-equilibrium MD simulation of water/ion transport through CNTs. I am wondering about PMF calculation using...

10 October 2016 8,677 2 View

Could anybody let me know what kind of experimental methods can be used to obtain a uniform cylindrical pore mode constructed by multilayer graphene?

Dear All, I am wondering how does it possible experimentally to obtain a uniform cylindrical pore model in multilayer graphene? Thanks in advance

07 July 2016 1,317 2 View

Does it correct to model a flexible monolayer graphene through combination of tersoff and LJ in LAMMPS?

Dear All, I am about to simulate a flexible monolayer graphene through LAMMPS. To this end, I am going to make use of tersoff potential in conjunction with lennard-Jones potential interaction...

04 April 2016 5,601 3 View

What the real thickness of a single layer graphene sheet is?

Dear All, I am going to compare the ion/water transport through a single layer graphene with that through a carbon nanotube. I just wondering what the exact thickness of a single layer graphene...

04 April 2016 9,916 8 View

What peer reviewed journals in molecular dynamic simulation do answer quickly?

Dear All, Does anyone know what peer reviewed journals in molecular dynamic simulation do answer quickly? My research is about water/ion transport through CNTs utilizing molecular dynamic...

02 February 2016 7,354 2 View

May anyone know what are the Lennard-Jones parameters for Aluminophosphate (AlPO4)?

Dear all, I am wondering to know what are the Lennard-Jones interaction parameters between Aluminophosphate (AlPO4) and Water molecules? Thanks in advance Cheers

01 January 2016 7,707 0 View

Can anybody let me know why Mean Square Displacement (MSD) doesn't show a rational manner when increasing the pressure?

Dear All, I am wondering why MSD doesn't show a rational behaviour when increasing the pressure? I am simulating water permeation through graphene layers nanopore by varying the pressure. But, MSD...

12 December 2015 3,453 2 View

Should I neutralize my system when simulating charge effect on graphene sheets nanopore with LAMMPS?

Dear all, I am simulating water transport through graphene sheets. I would like to analyze the charge effect on water transport properties through graphene sheets. So, I applied some charges on...

11 November 2015 9,785 1 View

What is the cause of having bidirectional water molecules motion while implementing a non-equilibrium MD simulation?

Dear All, I am doing non-equilibrium MD simulation to analyze water transport properties through CNT. My model composed of a pool region filled by water molecules and CNT. I have applied an...

10 October 2015 6,535 7 View