Imidazolium based ionic liquids coarse grained model ?

07 April 2024 0 4K Report

I am trying to simulate imidazolium based ionic liquids on lammps I got coarse grain models for c2mim and bmim but for longer alkyl chain imidazolium cation I am not able to find coarse grained force field parameters which I can simulate on lammps. Can anyone help?

Badges
Science topic

More Kaushik Rajendra Kunte's questions See All

How to calculate Raman Spectra using VASP?

Is there any specific method to calculate raman spectra using vasp?

10 June 2024 872 1 View

Energy density calculation from Simulations?

I have calculated specific capacitance of the supercapacitor system but how can I calculate the energy density if I have data for capacitance at each provided voltage

10 May 2024 5,297 0 View

How many wild type of rodents for study of zoonotic diseases?

Please suggest how many rodents required for any study wild type rodents

04 April 2024 4,483 0 View

Motivational strategies used to promote learning in primary classrooms?

This study aims to investigate motivational tactics suitable for elementary classrooms, emphasizing their crucial role in shaping students' attitudes towards learning. It acknowledges the...

18 March 2024 7,625 1 View

We found a Raman peak in the silver powder around 1000 cm-1. What could be the origin of this peak?

As we know, for Raman spectroscopy, a change in dielectric constant is required w.r.t. phonons, which does not apply to metals. Therefore, pure metals are Raman inactive. Also, this 1000 cm-1 peak...

02 March 2024 1,856 4 View

OPLS AA force field angle coefficients?

I wanted to simulate ionic liquids using OPLS all atom force field unable to find the angle coefficients for the cations . can someone help me out?

29 December 2023 2,300 2 View

What shall be done in case most of the Vibrating Wire Instruments Installed in your dam are not working?

Vibrating wire instruments are installed for health monitoring during dam construction. But, with time, most instruments stop working and are useless. The continuous health monitoring of the dam...

04 December 2023 9,461 4 View

Integral capacitance to energy density?

Via MD simulations we have calculated integral capacitance for one electrode in a super capacitor system. Is it possible to calculate the energy density using this?

04 December 2023 1,794 1 View

How much electricity does a hand held 3D scanner use ?

What is the minimum amount of electricity consumed in scanning an object for five minutes

04 November 2023 8,954 0 View

How we can access the reference soil sample from any ecoregion (I need from southwest of Hungary)? #georeference #soil ?

A higher resolution is sought here. Any help or link which provide credible, georeferenced reference soil sample with chemical analysis will be better. The details will be used to publish an...

23 September 2023 4,084 6 View

How to increase simulation box size?

We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...

08 August 2024 4,842 0 View

What is the solvent for 8YSZ nano material?

I need to do some experiment with it in liquid form.

07 August 2024 613 3 View

Hi, please what is the best tool on Aspen plus that can help me get the best inlet temperature and pressure for cryogenic distillation?

I am trying to recover liquid CO2 from a mixture of 0.6 CO2, 0.3 N2, and 0.1 O2. My aim is to recover about 99% liquid CO2 at the bottom of the column and make sure the amount of gaseous CO2...

06 August 2024 4,611 0 View

How much Yeast should we add to fermentation media?

I have prepared a liquid broth containing Yeast (S. Cerevisiae) that i need to add from it to fermentation media of lignocellulosic hydrolysate. I need to know based on what parameters do we add...

06 August 2024 662 1 View

What is the best protocol for freezing the rat brain in preparation for protein detection by Elisa ?

What is the best way to freeze the rat brain - liquid nitrogen, Dry ice , isopentane - after isolation for later protein investigation by Elisa?

01 August 2024 1,722 1 View

Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View

How can we conduct DFT for solutions or mixtures ?

Can we conduct DFT studies for Ionic Liquids with Amines at various concentrations? If so, how can we proceed with these studies? Additionally, what parameters, besides IR, NMR, and HOMO-LUMO, can...

18 July 2024 319 1 View

How to define a zeolite structure with rigid framwork?

Dear Gromacs users, I would like to simulate a zeolite-water system. In different literature, it is suggested to consider a rigid framework of zeolite to decrease the computational cost. I would...

15 July 2024 4,590 1 View

Has anyone tried freeze flow samples in -80C freezer or liquid nitrogen before processing?

Our lab has some radioactive cell samples that need to be kept frozen for at least 30 days before flow analysis. For some reason, the samples stored in liquid nitrogen did not perform as well as...

15 July 2024 9,975 1 View

Do you think can be any gas and oil reservoirs in central of Iran?

I want to know more about gas and oil reservoirs in Iran.

14 July 2024 3,350 2 View