What software is used for computations in polymers?

More Mohammad Reza Molavian's questions See All

What are different mechanisms for spin-lattice relaxation ?

Many mechanisms are reported for spin lattice relaxation (T1) in NMR. what are these ? Are there any resources that explain these mechanisms in details ?

09 October 2016 8,930 0 View

What pairs cannot simultaneously measured with high precision based on Heisenberg uncertainty principle ?

based on Heisenberg uncertainty principle what other pairs cannot simultaneously measured with high precision except position, momentum and time, energy ?

08 September 2016 6,036 1 View

Are there any indexes except NICS and HOMA for study of a theoretical aromaticity ?

The study of a theoretical aromaticity.

07 August 2014 2,414 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

Polymer wear calculation?

What is the method for analytically calculating the wear and service life of polymer-polymer sliding pairs?

04 August 2024 1,078 1 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

Best mask design for metal deposition aiming build a Perovskite solar cell device?

What types of mask designs for metal deposition, to be used in a PVD system, are best suited for perovskite-based solar cells?

31 July 2024 4,835 3 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

How to explain the different interaction between soluble and insoluble polymer in water?

Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.

29 July 2024 6,350 3 View

Poonam Tandon

CRYSTAL09 is one of these.

Angana Ray

The software you choose also depends on the type of polymer to be simulated. I did some simulations using CHARMM software but had to modify the parameter and topology files accordingly.

It will also depend on what you want to calculate.

Mohammad Reza Molavian

I want to use this software for optimizing and predicting some characteristics of these compounds.

Hisham Mohammed ali Hasan

you can use C-MOLD CAE software for plastic