Molecular Design and Mechanistic Insights into Sustainable Polymers
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: 28 February 2027 | Viewed by 58
Editor
Interests: polymers; molecular modelling; theoretical study of reaction mechanisms in homogeneous and heterogeneous catalysis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The transition from a linear to a circular polymer economy calls for innovative approaches in polymer chemistry, combining advanced synthetic methodologies with a deep molecular-level understanding of polymerization and degradation processes. Rational molecular design, supported by mechanistic investigations, is fundamental for developing sustainable polymeric materials with improved performance, recyclability, and reduced environmental impact.
This Special Issue aims to highlight recent advances in the molecular design of sustainable polymers, with particular emphasis on mechanistic studies that guide catalyst and monomer development. Contributions addressing homogeneous and heterogeneous catalysis, cooperative and bio-inspired catalytic systems, as well as experimental and computational investigations of polymerization mechanisms, are particularly welcome.
Special attention will be given to interdisciplinary studies integrating experimental investigations with computational approaches, including density functional theory (DFT), molecular dynamics, multiscale simulations, and data-driven methodologies, to provide molecular insights into polymer synthesis, functionality, degradation, and recycling.
Original research articles, communications, and comprehensive review papers are welcome.
Scope of the Special Issue
The scope includes, but is not limited to, the following topics:
- Molecular Design of Catalysts and Monomers
- Rational design of homogeneous and heterogeneous catalysts for sustainable polymerization;
- Earth-abundant metal catalysts, organocatalysts, and bio-inspired catalytic systems;
- Bio-based and renewable monomers;
- CO2 and CO utilization in sustainable polymer synthesis;
- Ring-opening polymerization of lactones, cyclic esters, carbonates, and related monomers.
- Mechanistic Studies and Computational Design
- Experimental and computational investigations of polymerization mechanisms;
- Density functional theory (DFT), molecular dynamics, multiscale simulations, and machine learning for catalyst and polymer design;
- Structure–activity relationships in polymerization catalysis;
- Controlled and living polymerization;
- Catalytic routes toward functional, degradable, and smart polymers, including functional polyolefins.
- Polymer Circularity and End-of-Life Strategies
- Chemical recycling and upcycling of polymeric materials;
- Closed-loop polymer systems;
- Polymer degradation and biodegradation mechanisms;
- Lifetime prediction and environmentally responsive polymer materials.
Prof. Dr. Lucia Caporaso
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
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Keywords
- sustainable polymers
- molecular design
- polymerization catalysis
- reaction mechanisms
- computational chemistry
- density functional theory
- ring-opening polymerization
- CO2 utilization
- chemical recycling
- circular polymer economy
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