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...

09 October 2016 8,634 2 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...

03 April 2016 9,881 8 View

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

03 April 2016 5,570 3 View

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

01 February 2016 7,323 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

31 December 2015 7,679 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...

11 December 2015 3,423 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...

10 November 2015 9,734 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...

09 October 2015 6,506 7 View

How to quantify carbon deposition on CuZnAl catalyst?

Dear All, I want to quantify carbon deposition on the surface of the CuZnAl catalyst. I have tried thermogravimetric analysis, but I've got weight gain as the active Cu- get oxidised. Does anyone...

01 March 2021 1,907 3 View

Why Trivalent chromium start precipitating above PH 5 ? Moreover discuss difference between adsorption of chromium and precipitation of chromium ?

I am a student of MS Environmental Engineering and started my research phase. I am working on metal removal ( chromium iii ) by using activated carbon prepared from the agricultural feedstock. So...

01 March 2021 5,475 2 View

What are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 View

How can I assign a velocity along one direction to CO2 molecules in a molecular dynamics simulation using GROMACS?

Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...

26 February 2021 10,014 3 View

Can anyone share his experience regards Smoothing in origin?

I am working on TiO2 composite material and the results of XRD have a lot of small/junk peaks and while I apply a smooth filter in Origin then the other characteristics peaks disappear so anyone...

26 February 2021 8,183 3 View

CGA 300 Regulator for CO2 cylinder?

Has anyone ever tried to deliver CO2 with a CGA 300 regulator? I know that a CGA 320 regulator is standard for CO2. The issue is that I currently do not have any free CGA 320 regulators. I also...

25 February 2021 3,292 3 View

What are the methods used for CNT..?

Respected Professor's i hope you are doing well and happy. i need some information about carbon Nanotubes. before blending the CNT with the matrix the CNT has been introducing in some treatments....

24 February 2021 5,383 5 View

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 View

How to clean up TEM grid with plasma cleaner?

I need to clean the hydrocarbon contamination on the carbon substrate of TEM grid. However, I heard that substrate could be broken by the powerful plasma. My substrate is pure carbon, with ~3nm,...

23 February 2021 3,262 5 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 3 View