Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

Area of Science:

• Polymer Science
• Computational Chemistry
• Materials Science

Background:

• Understanding polymer melt properties at large scales is crucial for material design.
• Atomistic simulations are computationally expensive for large-scale polymer dynamics.
• Coarse-grained models offer a computationally efficient alternative.

Purpose of the Study:

• To develop and validate a multiscale modeling approach for polymer melts.
• To accurately capture static and dynamic properties using coarse-grained models.
• To investigate the shear modulus evolution in polymer melts of varying molecular weights.

Main Methods:

• A bottom-up approach deriving coarse-grained models from atomistic descriptions.
• Iterative Boltzmann inversion (IBI) with pressure correction for thermodynamic mapping.
• Dissipative Particle Dynamics (DPD) simulations using the derived coarse-grained models.

Main Results:

• Coarse-grained DPD models accurately reproduced thermodynamic, structural, and dynamic properties of cis-1,4-polybutadiene melts.
• Significant computational gains were achieved with the multiscale approach.
• Shear modulus evolution showed dependence on molecular weight, consistent with experimental observations for unentangled and weakly entangled melts.

Conclusions:

• The multiscale modeling approach provides a computationally efficient and accurate method for studying polymer melts.
• This approach is effective for predicting properties and understanding the mechanical behavior of polymers.
• The findings are valuable for designing and simulating polymeric materials with desired characteristics.