Why does the Band structure in Carbon nanotube show both metallic and semiconducting behaviour?

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How to control temp. fluctuation and restarting Ab-initio MD in VASP ?

How the sigma value monitors the fluctuations in the temperature during MD. Does it mean, increasing sigma value allows the fluctuation near the expected temp. I would like to know how to control...

06 July 2016 8,741 7 View

How can I measure the direct and indirect band gaps from an output band structure file?

05 June 2014 7,159 2 View

Can anyone help with Materials Studio?

In Materials Studio there is an option under Build called bonds and under that we find two tabs showing bonding scheme and connectivity option. Now in bonding scheme there is a window with lot of...

04 May 2014 2,588 0 View

What is the effect of adding Temperature Factors for atoms in a solid?

While creating a unit cell within Materials studio, there is an option in add atom window that contains temperature factors. While adding the atoms do we have to mention the isotropic or...

04 May 2014 5,754 6 View

Can anyone help with materials studio?

After forming the whole unit cell with a specific space group, one of the atoms has to be removed, provided that the other atoms of similar type within the unit cell remain as they are. How can...

04 May 2014 1,533 4 View

What can I do to get the bonds between nearest neighbors in Materials Studio to have an idea of the complete structure?

I imported a .cif file in Materials Studio but the bonds with in the atoms are not visible. What can I do to get the bonds between nearest neighbors to have an idea of the complete structure?

04 May 2014 3,105 3 View

What does the K-point density in solid states calculations mean?

What values are generally given?

04 May 2014 3,926 1 View

During a generation of the pseudopotentials of an atom, what does the reference atomic configuration mean and how is it chosen?

Pseudopotentials

03 April 2014 1,614 1 View

What is the reason for current dropping in OER , LSV curve?

I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...

10 August 2024 3,629 1 View

Adhesion strength of coating?

How can I determine a good adhesion strength range for coatings on polymer surfaces, such as DLC on polymer substrates? Is there a specific threshold for adhesion strength (from T-peel tests)...

10 August 2024 942 3 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Who of all of you will help TPEOM to re-originate the Earths atmosphere to it original 5 atmospheric elements/gases?

Global ‘Weather’ has stopped, as ‘aqua thermionic instituted by the ‘Global thermo atmospherics has instituted global thermodynamics of 120º C + and thus all waters are, or have boiled into a...

06 August 2024 8,716 0 View

Conjugation of PEG-Amine to an Amino Acid Using EDC?

I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...

31 July 2024 2,033 1 View

How can I separate graphene from amorphous carbon of similar particle sizes?

The starting material is a finely ground powder. Some particles contain more graphene than others.

30 July 2024 3,978 2 View

Question about combustion Kinetics ?

I am currently working on modeling FCC catalyst regeneration and have come across a point of uncertainty that I hope you can assist me with. In my previous models, I have utilized lumped kinetics...

30 July 2024 6,137 0 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View