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Updated: Aug 3, 2026
11:03
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back
1Max-Planck-Institut für Polymerforschung Ackermannweg 10, 55128 Mainz, Germany. mplathe@mpip-mainz.mpg.de
Summary
This review details linking different polymer models across length and time scales. Multiscale simulations bridge atomistic and coarse-grained models for polymer melts and solutions.
Area of Science:
- Polymer Science
- Computational Chemistry
- Materials Science
Background:
- Polymer behavior is studied using models at various length and time scales.
- Traditionally, these models were used in isolation.
- Recent advancements enable systematic integration of models across different scales.
Purpose of the Study:
- To review the generation of coarse-grained polymer models from atomistic simulations.
- To discuss computational methods for linking models of varying scales.
- To highlight applications in polymer melts and solutions.
Main Methods:
- Generating lattice and off-lattice coarse-grained models.
- Utilizing chemically detailed atomistic simulations.
- Systematically linking models across different length and time scales.
Main Results:
- Successful generation of coarse-grained models from atomistic data.
- Demonstrated applications for polymers in melt and solution states.
- Validation of multiscale simulation approaches.
Conclusions:
- Multiscale simulations effectively bridge different modeling scales for polymers.
- These integrated approaches solve complex polymer problems.
- Multiscale simulations are crucial for future polymer research and development.
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