First Principles Calculations and Molecular Dynamics Simulations in Polymer Research
A special issue of Polymers (ISSN 2073-4360).
Deadline for manuscript submissions: closed (30 November 2018)
Special Issue Editor
Interests: additive manufacturing; computational materials science; micromechanics; contact mechanics and tribology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational modeling techniques, including first-principles calculations and molecular dynamics simulations, have been emerging as the most powerful and efficient tools for providing a scientific understanding to elucidate experimentally observed phenomena and offering alternative ways for materials characterization, design and property prediction. In the field of polymer science and technology, these techniques are more and more frequently adopted to investigate the structure–property relationship and various physical and chemical processes. With the help of first-principles calculations, more accurate descriptions of the interactions between the atoms can be obtained for polymers themselves, as well as their interactions with other spices at the electron level, which is significant for the investigation of electrical, thermal and chemical properties, such as electrical conductivity and chemcial adsorption. Precise atomic potential functions for the interactions of the polymers with their enhancing fillers (e.g., graphene, carbon nanotubes, and h-BN) can also be constructed. Molecular dynamics simulations, on the other hand, are helpful in obtaining detailed information regarding the interactions and deformations of polymer chains at the atomtic level when exposed to external mechanical or thermal loadings. The cross-linking configurations, deformation patterns, melting and solidification, crystallization and phase changes can, thus, be well characterized. This Special Issue is aimed at collecting cutting-edge original research papers and reviews on the latest advances in the application of first-principles calculations and molecular dynamics simulations in the research of polymers. The topic themes include the development of interatomic potential functions, coarse grained methods, hybrid/multiscale methods of micro/meso/macro simulations, property–structure relation prediction, modelling of processes (e.g., mechanical deformation, phase changes and chemial adsorption), etc.
Dr. Kun ZhouGuest Editor
Manuscript Submission Information
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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- First-principles calculation
- Molecular dynamics simulation
- Coarse grained modelling
- Hybrid/multiscale methods
- Property-structure relation
- Process modelling
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