Research in Molecular Dynamics Simulation of Polymers
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Macromolecular Crystals".
Deadline for manuscript submissions: 25 June 2025 | Viewed by 112
Special Issue Editor
Interests: polymers; biobased materials; nanotechnology; chemistry; physics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Simulation studies of polymers that use models at various scales of length and time are coming to play an increasingly vital role in advancing physicochemical insights into the polymer materials. Quantum potentials, force fields, coarse-grained models, mean field method, continuum-level modeling and, more recently, machine learning-driven simulation provide the solutions to tackle challenging problems via a simulation approach. Nevertheless, there are certain knowledge gaps between the development of high-resolution models and their deployment for appropriate research projects. This Special Issue of Crystals aims to cover:
(i) development and deployment of simulations models for study of polymer in general;
(ii) analysis and computation of desirable physical, chemical and electrochemical properties of polymers;
(iii) informatics of polymers and transfer learning for the discovery of novel materials structures, properties and applications;
(iv) guidance for the design of polymer and benefits for design of experiments.
Dr. Sergejs Gaidukovs
Guest Editor
Manuscript Submission Information
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Keywords
- polymer simulations
- multi-scale simulations
- molecular dynamics
- tool development
- polymer physics
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