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Simulating Stress-Strain Behavior by Using Individual Chains: Uniaxial Deformation of Amorphous Cis- and
Suvrajyoti Kar1, Julie L Cuddigan1, Michael L Greenfield1
1Department of Chemical Engineering, University of Rhode Island, Kingston, RI 02881, USA.
Polymers
|March 29, 2023
Summary
This study introduces a numerical method to calculate mechanical properties of non-Gaussian polymer chains under deformation. The method accurately predicts chain behavior, considering molecular weight and temperature, and aligns well with experimental data.
Area of Science:
- Polymer Physics
- Computational Materials Science
- Statistical Mechanics
Background:
- Quantifying mechanical properties of polymers is crucial for material design.
- Existing models often simplify polymer chain behavior, limiting accuracy for non-Gaussian chains.
- Incorporating polymer-polymer and polymer-filler interactions remains a challenge.
Purpose of the Study:
- Develop a probability-based numerical method for mechanical property quantification of non-Gaussian chains.
- Enable the incorporation of polymer-polymer and polymer-filler interactions.
- Validate the method against analytical solutions and experimental data.
Main Methods:
- A probabilistic approach to evaluate elastic free energy change of chain end-to-end vectors under deformation.
- Application of the numerical method to uniaxial deformation of Gaussian and non-Gaussian (cis- and trans-1,4-polybutadiene) chains.
- Utilized Rotational Isomeric State (RIS) approach for generating chain configurations.
Main Results:
- Numerical method showed excellent agreement with analytical solutions for Gaussian chains.
- Calculated forces and stresses increased with deformation, dependent on molecular weight and temperature.
- Compression forces were significantly larger than tension forces; smaller molecular weight chains yielded higher moduli.
- Young's moduli from the coarse-grained model agreed well with experimental results.
Conclusions:
- The developed numerical method accurately quantifies mechanical properties of non-Gaussian polymer chains.
- The method provides insights into the influence of molecular weight, temperature, and deformation on polymer mechanics.
- This approach offers a pathway to model complex polymer-polymer and polymer-filler interactions, advancing material science.
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