Special Issue "Simulations of Polymers II"

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

Deadline for manuscript submissions: 31 March 2020.

Special Issue Editors

Dr. Brendan Howlin
E-Mail Website
Guest Editor
Department of Chemistry, FEPS, University of Surrey, Surrey GU2 7XH, UK
Interests: polymer modelling; QSPR; molecular dynamics; molecular mechanics; composites; structural resins; benzoxazines; simulation of charring of polymers; reactive molecular dynamics; molecular orbitals; DFT
Special Issues and Collections in MDPI journals
Dr. Marco Sacchi
E-Mail Website
Guest Editor
Department of Chemistry, FEPS, University of Surrey, Surrey GU2 7XH, UK
Interests: DFT; ab initio molecular dynamics; biopolymers; macrocycles; supramolecular self-assembly; 2D networks; surface chemistry; catalysis; quantum biology

Special Issue Information

Dear Colleagues,

This Special Issue focusses on the current state-of-the-art of simulations of polymeric materials. The simulation of polymeric materials has come of age, and true prediction of physical and mechanical properties is now feasible. Polymeric materials are used widely in coating and structural applications, as well as for components of composites.

This Special Issue is the second part of “Simulations of Polymers”, which aims to present new insights into the simulation of all types of polymers. The goal of this second Special Issue remains the same as the first, but we are more focussed on multiscale modelling of polymers.

We cordially invite experts in the field of polymer simulations to submit papers that discuss the latest research in the area or summarize selected areas of the field to this Special Issue. The scope of the Special Issue encompasses all methods of polymer simulation from atomistic to larger scale simulations.

Dr. Brendan Howlin
Dr. Marco Sacchi
Guest Editors

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 papers will be 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 monthly 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 1500 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
  • Mechanical Properties simulation
  • DFT
  • Molecular mechanics
  • Molecular dynamics
  • QSPR
  • RMD

Related Special Issue

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

Open AccessArticle
Mesoscopic Detection of the Influence of a Third Component on the Self-Assembly Structure of A2B Star Copolymer in Thin Films
Polymers 2019, 11(10), 1636; https://doi.org/10.3390/polym11101636 - 10 Oct 2019
Abstract
The most common self-assembly structure for A2B copolymer is the micellar structure with B/A segments being the core/corona, which greatly limits its application range. Following the principle of structure deciding the properties, a reformation in the molecular structure of A2 [...] Read more.
The most common self-assembly structure for A2B copolymer is the micellar structure with B/A segments being the core/corona, which greatly limits its application range. Following the principle of structure deciding the properties, a reformation in the molecular structure of A2B copolymer is made by appending three segments of a third component C with the same length to the three arms, resulting (AC)2CB 3-miktoarm star terpolymer. A reverse micellar structure in self-assembly is expected by regulating the C length and the pairwise repulsive strength of C to A/B, aiming to enrich its application range. Keeping both A and B lengths unchanged, when the repulsion strength of C to A is much stronger than C to B, from the results of mesoscopic simulations we found, with a progressive increase in C length, (AC)2CB terpolymer undergoes a transition in self-assembled structures, from a cylindrical structure with B component as the core, then to a deformed lamellar structure, and finally to a cylindrical structure with A component as the core. This reverse micellar structure is formed with the assistance of appended C segments, whose length is longer than half of B length, enhancing the flexibility of three arms, and further facilitating the aggregation of A component into the core. These results prove that the addition of a third component is a rational molecular design, in conjunction with some relevant parameters, enables the manufacturing of the desired self-assembly structure while avoiding excessive changes in the involved factors. Full article
(This article belongs to the Special Issue Simulations of Polymers II)
Show Figures

Graphical abstract

Back to TopTop