I want to simulate PVA structure in Siesta. How can I prepare my fdf file? Is there any way to find the atomic coordinates for stable configurations?

06 June 2016 0 5K Report

DFT, Siesta, Crystallography, Ab Initio, CIF, PVA, Organic Polymers, Nanomaterilas, First Principle simulations, Computational chemistry

Badges
Science method

Similar topics
Methodology
Crystallography

More Vimal Kumar Singh Yadav's questions See All

Can someone help in determing the solid-vapour interfacial tension of ITO coated PET sheet and PVA coated PET sheet?

Rheology, Young's Equation, contact angle

04 May 2018 9,920 0 View

How to make a dispersion/solution from ZnO nanowire powder that has particle size near 50 nm?

Inorganic chemistry

01 February 2018 5,430 5 View

Which is more suitable technique for interfacial rheometry measurement for PANI-ES dispersion- cone plate or plate -plate?

Rheology, Polyaniline, Organic

31 December 2017 1,857 1 View

What are the general raman picks and modes observed for Ag nanoparticle thin film?

Characterization, Nano particles, Nanotechnology

31 December 2017 5,510 2 View

What is difference between nanowire and nanorod?

Nanotechnology, Solid state physics

03 April 2017 6,634 16 View

What are the best solvents for ZnO Nanowire powder?

Nanotechnology

31 December 2016 7,121 4 View

I have ZnO Nanowire (Dia: 90nm and Length: 1 um) in powder form . how can i place the nanowire between two elctrodes less than 1 um apart.?

Nanotechnology, chemistry, nanomaterial

31 December 2016 6,964 4 View

Is Fermi Dirac Function defined for E=Ef at T=0 K?

Semiconductor Physics, Physics, Material Science

06 July 2016 6,762 5 View

Can we find Crystallographic information file (CIF) file for PVA from onile information?

Poly vinyl alcohol

06 July 2016 7,353 0 View

What are the best solvents for Polyanilne powder (salt form) with molecular weight > 15000 g/mol ?

The need is to make aqueous solution of PANI with such amount of viscosity that PANI solution can be used for printing some structure in micrometer regime.

06 July 2016 5,439 2 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 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

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 3 View

How to convert g/kg Humic acid dose to kg/ha?

I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?

02 August 2024 7,186 6 View

How to improve peaks separation in HPLC?

Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...

30 July 2024 435 3 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

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

EDC carbodiimide and NHS easter 's half life among different pH?

It has been long known that EDC carbodiimide and NHS easter's half life agains hydrolysis are highly related to pH. However, very surprisingly, not yet found a paper giving a table/chart of their...

25 July 2024 8,738 0 View