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Polymers
Special Issues
Modelling and Simulation of Polymers/Biopolymers
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Modelling and Simulation of Polymers/Biopolymers

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Analysis and Characterization".

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 4138

Special Issue Editor

Dr. Simcha Srebnik

E-Mail Website
Guest Editor
Department of Chemical and Biological Engineering, University of British Columbia, 2360 East Mall, Vancouver, BC V6T 1Z3, Canada
Interests: adsorption; chemical physics; molecularly imprinted polymer; monomer; nanotechnology; inorganic chemistry; chemistry; polymer chemistry; materials science; Monte Carlo method; hydroxide; molecule; molecular imprinting; membrane; chemical engineering; polymerization; carbon nanotube; polymer; molecular dynamics; porosity

Special Issue Information

Dear Colleagues,

Nowadays, modeling and simulation have become more and more indispensable as tools to supplement or guide various experiments. The complex and interesting mechanical/physical properties of polymers originate from multiple temporal and spatial scales, and advanced multi-scale calculation techniques are required to explain all of the important mechanisms in polymers across these scales.

This Special Issue focuses on advances in the modeling and simulation of polymers and biopolymers, studies of their structure–function relationships, and prediction of their physical and mechanical properties. We aim to present new ideas, advanced numerical methods from atomic simulation to large-scale simulation, and innovative experimental techniques in the field. Review papers in selected areas of the field will also be considered. You are welcome to submit all types of manuscripts within the scope of this Special Issue.

Potential topics include but are not limited to the following:

  • Statistical thermodynamics of polymers and biopolymers;
  • Mechanical properties of polymer melts and polymer networks;
  • Protein folding and stability;
  • Functional materials;
  • Hierarchical modeling

Dr. Simcha Srebnik
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 100 words) can be sent to the Editorial Office for announcement on this website.

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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • polymer simulation
  • polymers and biopolymers
  • mechanical properties simulation
  • physical properties of polymers
  • molecular mechanics
  • molecular dynamics
  • structure–function relationship

Published Papers (2 papers)

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Research

13 pages, 2252 KiB  
Article
Debromination of Waste Circuit Boards by Reaction in Solid and Liquid Phases: Phenomenological Behavior and Kinetics
by Juan A. Conesa, Gerard Gandon-Ros, María F. Gómez-Rico and Ignacio Aracil
Polymers 2023, 15(6), 1388; https://doi.org/10.3390/polym15061388 - 10 Mar 2023
Viewed by 1446
Abstract
The debromination of waste circuit boards (WCBs) used in computer motherboards and components has been studied with two different pieces of equipment. Firstly, the reaction of small particles (around one millimeter in diameter) and larger pieces obtained from WCBs was carried out with [...] Read more.
The debromination of waste circuit boards (WCBs) used in computer motherboards and components has been studied with two different pieces of equipment. Firstly, the reaction of small particles (around one millimeter in diameter) and larger pieces obtained from WCBs was carried out with several solutions of K2CO3 in small non-stirred batch reactors at 200–225 °C. The kinetics of this heterogeneous reaction has been studied considering both the mass transfer and chemical reaction steps, concluding that the chemical step is much slower than diffusion. Additionally, similar WCBs were debrominated using a planetary ball mill and solid reactants, namely calcined CaO, marble sludge, and calcined marble sludge. A kinetic model has been applied to this reaction, finding that an exponential model is able to explain the results quite satisfactorily. The activity of the marble sludge is about 13% of that of pure CaO and is increased to 29% when slightly calcinating its calcite at only 800 °C for 2 h. Full article
(This article belongs to the Special Issue Modelling and Simulation of Polymers/Biopolymers)
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13 pages, 4759 KiB  
Article
Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction
by Xiaoran Yang, Seiya Yokokura, Taro Nagahama, Makoto Yamaguchi and Toshihiro Shimada
Polymers 2022, 14(24), 5406; https://doi.org/10.3390/polym14245406 - 10 Dec 2022
Cited by 5 | Viewed by 2178
Abstract
Poly(ether ether ketone) (PEEK) is an important engineering plastic and evaluation of its local crystallinity in composites is critical for producing strong and reliable mechanical parts. Low wavenumber Raman spectroscopy and X-ray diffraction are promising techniques for the analysis of crystal ordering but [...] Read more.
Poly(ether ether ketone) (PEEK) is an important engineering plastic and evaluation of its local crystallinity in composites is critical for producing strong and reliable mechanical parts. Low wavenumber Raman spectroscopy and X-ray diffraction are promising techniques for the analysis of crystal ordering but a detailed understanding of the spectra has not been established. Here, we use molecular dynamics combined with a newly developed approximation to simulate local vibrational features to understand the effect of intermolecular ordering in the Raman spectra. We found that intermolecular ordering does affect the low wavenumber Raman spectra and the X-ray diffraction as observed in the experiment. Raman spectroscopy of intermolecular vibration modes is a promising technique to evaluate the local crystallinity of PEEK and other engineering plastics, and the present technique offers an estimation without requiring heavy computational resources. Full article
(This article belongs to the Special Issue Modelling and Simulation of Polymers/Biopolymers)
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