How to plot work function plot for nanotube in vasp?

I did work function calculation for nanotube in vasp. I am using locplot script for plotting the electrostatic potential graph. I have doubt that does this script properly work for nanotube or...

07 August 2017 3,254 0 View

Can anyone tell that the total electron density is the representation of total electrons or valence electrons?

When we plot the CHGCAR in VESTA the representation shows the electron density. My doubt is that is it the representation of total electrons or valence electron?

01 February 2016 6,974 4 View

How can I use dosanalyze.pl ?

I want to calculate the d-band center of Pt(111) surface. I am using the VTST script of Henkelman's group. Can anyone tell me how to use the dosanlaze.pl using LORBIT=11. Supppose, I have 5 atoms...

11 December 2015 9,117 1 View

What is the pKa value of methanol, water and HCl in acetonitrile solvent ?

I can't find this if anyone know this, so please help me.

06 July 2015 2,754 0 View

How can I insert more images between two images in NEB calculation (in VASP) ?

First I insert 4 images, the results reveal 02 image is the highest energy. I choose the 02 and 03 structures, then insert 4 images between them. After adding 4 more images between 02 and 03 the...

05 June 2015 7,125 1 View

How can i get the cif files of all allotropes of boron?

04 May 2015 4,281 3 View

How does biaxial strain applied on a system?

Is biaxial strain apply on x and y direction? or it is different . Please anybody clear this doubt.

04 May 2015 7,572 2 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Does any one know how i can prepare liver tissue with transmission electron microscope with good fixation?

i have problem in preparation of liver tissue with bad cell organelles and how i can adjust osmolarity

03 March 2021 8,890 1 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

I need to image mesoporous silica nanoparticles that are in ~100 nm size and do high resolution TEM to look at mesopores. what grids should I use?

Need to image mesoporous silica nanoparticles using the TEM. Also, need high resolution TEM images to see the mesoporous structure. Kindly suggest what kind of grids to use. Thanks, Shatadru

02 March 2021 1,787 2 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

Shall I skip the measurement model in SmartPLS?

Hello everyone, I had run a mediation model in SmartPLS using questionnaires that were already validated among my statistical population. A professor who edited my paper -though she is not...

01 March 2021 3,052 3 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View