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polymers in solution


Dear All,

I want to run MD for polymers in solutions (water) and to add ions therein.

Here is the flow of the work i want to perform.

1- construct initial polymer configuration (already done)

2- Dissolve this polymer in water and add ions such as Na+ and Ca2+, SO4 2-, OH- etc with certain concentrations of each?

3- run MD

4- study the polymer conformation.

any one can guide me regarding the sequence of events to be performed and hints regarding steps 2 and 4?


2. In the polymer builder, you can embed molecules in the polymer melt. You can control the ions concentration using the number of molecules.
4. We have glass transition temperature analyzer, end-to-end distances, free volume, polymer segment analyzer, radius of gyration, thermal conductivity, Young's modulus, elastic properties and so on. But mostly upcoming version(R-2020.09) includes GUI for them. In Q-2019.12 version, you can use the glass transition temperature, thermal conductivity, Young's modulus and some of MDAnalyzer functions.

in step 2, i embedded the water molecules to the polymer however i don't know how i can control the concentration of ions based on this.
If i assume i am using one polymer chain and 1500 water molecule, do u have a formula to control the ions conc.?

The nanolab GUI can embed the number of ions and molecules with polymer if it is in the builder.
I think you can control the concentration depending on the weight, number, volume or molar concentration. 


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