Computing Methods to Improve the Polymerization/Performance of Biopolymers and Their Composites
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 118
Special Issue Editor
Special Issue Information
Dear Colleagues,
The shift toward a circular economy and the urgent need for a convergence of biology and engineering have propelled sustainable biopolymers and their composites to the forefront of (bio)materials innovation. Biopolymers are naturally derived or bio-based polymers that are often (bio)degradable, offering a promising alternative to non-degradable traditional plastics. Their unique versatility and tunable properties via compositing make them ideal candidates for applications in the biomedical, textile, and additive manufacturing industries. The composition of natural polymers—such as chitosan, alginate, silk, soy protein, collagen, cellulose, lignin, or other bioactive fillers—into these biopolymers creates biocomposites, which overcome the mechanical and thermal limitations of neat biopolymers, making them viable for high-performance applications. However, there is not sufficient theoretical guidance to predict/optimize the polymerization/performance for these biopolymers and/or their composites currently.
Computational molecular dynamic calculations and theoretical thermodynamic and kinetic analyses are powerful tools in modern polymer science. They deepen our understanding of polymerization mechanisms, enable precise control over material properties, and drive the development of innovative biopolymers and their composites for diverse industrial and technological applications. In particular, the development of artificial intelligence brings in huge opportunities in this domain. They could better understand and optimize polymerization processes for the further development of biopolymers. This Special Issue provides such a platform to highlight the recent advances or achievements in advanced molecular simulation/calculation to improve the polymerization/performance of biopolymers and/or their composites.
In this Special Issue, original scientific research articles, comprehensive reviews, communications, case reports, and systematic review, are welcome. Research areas may include (but are not limited to) the following:
- Mechanical/thermal property modification;
- Polymerization reaction calculation/improvement/optimization;
- Degradation/processing modulation and validation;
- Functional additives;
- Copolymerization, compositing, and/or processing simulation.
We look forward to receiving your contributions.
Dr. Qi Bao
Guest Editor
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Keywords
- biopolymers
- PLA
- PHA
- PHB
- molecular dynamic
- DFT
- catalyst
- simulation
- calculation
- artificial intelligence
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