Modeling and Simulations of Polymers: A Roadmap

By Thomas E. Gartner, A. Jayaraman. Macromolecules, 2019

462 citations recorded by the source corpus.

Molecular modeling and simulations are invaluable tools for the polymer science and engineering community. These computational approaches enable predictions and provide explanations of experimentally observed macromolecular structure, dynamics, thermodynamics, and microscopic and macroscopic material properties. With recent advances in computing power, polymer simulations can synergistically inform, guide, and complement in vitro macromolecular materials design and discovery efforts. To ensure that this growing power of simulations is harnessed correctly, and meaningful results are achieved, care must be taken to ensure the validity and reproducibility of these simulations. With these considerations in mind, in this Perspective we discuss our philosophy for carefully developing or selecting appropriate models, performing, and analyzing polymer simulations. We highlight best practices, key challenges, and important advances in model development/selection, computational method choices, advanced sampling met...

Subfields: Fluid Flow and Transfer Processes, Molecular Biology, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/a9c7ba00770d72061c62852ad9e926c2bb0a150e

Citations in the corpus

• Classical dynamical density functional theory: from fundamentals to applications (2020, unknown): “[436,825,885,892–902].”