Computational Modeling of Polymers II
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".
Deadline for manuscript submissions: closed (31 August 2023) | Viewed by 2028
Special Issue Editors
Interests: QSAR and QSTR models; machine learning; molecular dynamics; coarse-grained; polymers; nanotechnology
Special Issues, Collections and Topics in MDPI journals
Interests: QSAR and QSTR models; machine learning; molecular dynamics; coarse-grained; polymers; nanotechnology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The development of new and innovative polymers is a challenging task. Classical approaches are time and money consuming and should be replaced by computational methodologies that allow the fast and accurate development of innovative materials. Computational modelling has been utilized for alternative approaches and is now indispensable to assist experiments while developing new polymers. In addition, computational methodologies can also help us to study and define the mechanical and physical properties of polymers. In this context, quantum-mechanical calculations, all-atomistic and coarse-grained molecular dynamics simulations, and elastic network models have become a powerful tool for analysing complex physical phenomena, i.e., bond vibrations, diffusion, and rheology of polymeric materials.
The main aim of this Special Issue is to investigate more recent computational approaches used to develop and study polymers. This Special Issue will provide an opportunity for scientists, engineers, and practitioners to present their more relevant studies and findings in this area.
Dr. Riccardo Concu
Dr. Michael González-Durruthy
Guest Editors
Manuscript Submission Information
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Keywords
- computational modelling
- polymers
- quantum-mechanical calculations
- all-atomistic molecular dynamics
- coarse-grained molecular dynamics
- elastic network model
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