Computational Modeling of Polymer Composites and Nanocomposites
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Composites and Nanocomposites".
Deadline for manuscript submissions: 30 April 2026 | Viewed by 6
Special Issue Editors
Interests: computational modeling; polymer composites; nanocomposites; composition-structure-property relationship; coarse-grained molecular dynamics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Polymer composites and nanocomposites underpin applications from aerospace structures and energy storage to flexible electronics and biomedicine, owing to their high specific stiffness/strength, tunable damping and barrier properties, and opportunities for multifunctionality. Despite this progress, key challenges remain: the deliberate design of hierarchical architectures, spatial heterogeneity and anisotropy; the establishment of predictive, quantitative process–composition–structure–property–performance linkages; and the incorporation of realistic manufacturing routes (e.g., additive manufacturing, curing, melt processing, interfacial modification) into process-aware design frameworks. Computational modeling is uniquely positioned to address these issues. Recent advances span quantum and reactive molecular simulations that capture interfacial bond breaking/formation; coarse-grained MD and dissipative particle dynamics for mesoscale morphology evolution; phase-field and micromechanical models for damage and fracture; and finite-element or FFT-based homogenization frameworks that connect microstructure to macroscopic response. Nevertheless, substantive gaps persist, such as the following: efficient simulation at experimentally relevant time and length scales; rigorous chemo-thermo-mechanical coupling (e.g., curing kinetics, vitrimer bond exchange, interphase formation and aging); robust, physics-preserving multiscale upscaling; and verification/validation with in situ characterization. In this Special Issue, we invite contributions that address these challenges and advance the state of the art in computational modeling of polymer composites and nanocomposites.
Dr. Zhaoxu Meng
Guest Editor
Dr. Zhangke Yang
Guest Editor Assistant
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Keywords
- computational modeling
- polymer composites
- nanocomposites
- composition-structure-property relationship
- heterogeneity and anisotropy
- coarse-grained molecular dynamics
- multiscale modeling
- chemo-thermo-mechanical coupling
- inverse design
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