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LAMMPS : The scale of polymer solubility – Solubility Parameter

Viewed : 139 times,  2021-12-02 09:25:51

Polymer solutions are exploited commercially in a variety of industrial applications. In particular, they can be used as thickeners and coagulants due to their high viscosity, even at low molar concentrations. However, it is challenging for polymers to be completely soluble in solvents. Generally, polymers have a significant molecular weight and complex molecular structure. Therefore, these features make it difficult to interact with solvent molecules.

The Hildebrand solubility parameter provides information about the degree to which a polymer can dissolve in a certain solvent. Hildebrand solubility parameters can be obtained using classical molecular dynamics methodology.

Please refer to the 'Solubility of Polymers' document for more theoretical details on this.

 

In this module tip, we’ll obtain the solubility parameter of polyethylene via the LAMMPS (Solubility parameter) module.

 

 

Calculation Procedure

The polymer structure in the liquid state and the monomer structure are required in order to calculate the corresponding solubility parameter.

It is recommended to determine at which temperature a polymer approaches the liquid state. The glass transition temperature calculation is a good choice for this purpose. . After that, the thermalized structure above the glass transition temperature can be used to calculate solubility parameters.

You can prepare the structures by referring to the following posts.

  1. Modeling:  How to perform the polymer simulation – Polymer MD Modeling
  2. Structure optimization (Thermalization):  The Essential Step for Polymer Simulation – Thermalization
  3. Glass transition temperature:  The Property of Polymers - Glass Transition Temperature

 

 

Calculation Results

👉View the example work

The above results are obtained after calculation.

You can check the solubility parameter by changing ‘The number of the polymer in amorphous cell’ value.

You can also find the ‘Boiling point’ section below the solubility parameter calculation results. Here, the boiling point of the polymer solution can be predicted using our machine learning model.

 

 

Example Video

 

 

🍀 Need more Information?

>Docs
[Modules] Molecule Builder

>Blog
[MatSQ Tip] Molecule Modeling in Materials Square
[MatSQ Tip] How to Model Complicated Molecule
[MatSQ Tip] How to Model Polymer in 3D: Molecule Builder
[MatSQ Tip] PolymRize: Predict polymer properties
LAMMPS : Molecular Dynamics Simulation for Polymer – Polymer MD
LAMMPS: How to perform the polymer simulation – Polymer MD Modeling
LAMMPS: The Essential Step for Polymer Simulation – Thermalization
LAMMPS: The Property of Polymer - Glass Transition Temperature
LAMMPS : Special mechanical properties of Polymers – Elastic properties
LAMMPS : The Electrical Properties of Polymers – Dielectric Constant
LAMMPS : The Irreversible mechanical deformation – Viscosity
 

 


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