Modeling and Simulations of Smart and Responsive Polymers
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Processing and Engineering".
Deadline for manuscript submissions: closed (20 May 2024) | Viewed by 11973
Special Issue Editors
Interests: multiscale modeling with a focus on structural, mechanical, degradation, and rheological properties; rubber, melt, foam, nanocomposites, smart/responsive polymers, and polymer ink (for 3D printing)
Interests: multiscale modeling; computational materials design; mechanics and physics of soft matter; materials by design; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Smart or responsive polymers are soft materials that display controllable property changes in response to an applied physical, chemical, or biological stimulus. Such changes in properties, usually detectable at the macroscale, are of great interest in diverse technologies such as sensors, actuators, displays, artificial muscles, drug delivery, packaging, bioseparation, self-healing/structural recovery, 3D printing, optical data storage, etc. In most cases of practical interest, the functionality of such materials can be modulated with the inclusion of responsive chemical groups and solvents, co-polymerization, conjugation with nanoparticles, proteins, and various other methods. Given the vast phase space of possible structures (involving both reversibly associative or cross-linked networks), external stimuli (including heat, light, voltage, current, pH, and enzymes), and responses (such as changes in shape, solubility, volume/swelling, crystallization, hydrophobicity, network topology, and optical behavior), only a limited exploration is possible with experiments alone. For the discovery, design, and optimization of smart polymers for future applications, it is essential to gain a fundamental understanding of their dynamic structure/stimulus/property relationships through theory, modeling, and simulations, which should complement and guide further experimental efforts.
This Special Issue welcomes contributions drawing on the cutting-edge theory and computational modeling of stimulus responses in smart polymers. Given the importance of responsive behavior at varied length- and time-scales, we welcome research involving (but not limited to): (1) phenomenological and constitutive models, (2) all-atom molecular dynamics (MD), (3) coarse-grained MD, (4) quantum chemical modeling (optical response and bond-exchange chemistry), (5) continuum-level simulations, and (6) structure–property correlation models.
Dr. Amitesh Maiti
Dr. Ying Li
Dr. Andrew P. Saab
Guest Editors
Manuscript Submission Information
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Keywords
- smart polymers
- responsive polymers
- computer simulation
- molecular dynamics
- multiscale modeling
- self-healing polymers
- ionomers
- vitrimers
- structure-property correlation
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