Modelling and Simulations in Polymer Surface Chemistry
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Networks".
Deadline for manuscript submissions: closed (20 February 2022) | Viewed by 5666
Special Issue Editors
Interests: DFT; ab initio molecular dynamics; biopolymers; macrocycles; supramolecular self-assembly; 2D networks; surface chemistry; catalysis; quantum biology
Special Issues, Collections and Topics in MDPI journals
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, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue focuses on theoretical models and computational studies of polymers’ surfaces and interfaces. The surfaces of polymers and polymer composites are of critical importance for numerous technological applications: sensors, electrochemistry, coating, energy and biological applications, to name a few. It is an intrinsically multidisciplinary area of polymer science where chemical and material syntheses are in close contact with nanotechnology, theoretical chemistry and physics.
Papers are sought that present original studies in this area or review topics of relevance to this field, focusing on modelling, theoretical and computational work, with or without supporting experimental results.
The scope of this Special Issue is wide and we are looking forward to receive contributions on simulations of characterization techniques or models of functionalization of polymers’ surfaces, as well as theoretical approaches that suggest the novel application of polymers’ surfaces in fields including electrochemistry, catalysis, coating and corrosion protection, drugs delivery, sensing and photochemistry. Simulations of self-healing polymers and polymers’ degradation are also relevant when they specifically address the role of interfaces and surfaces in these processes.
Dr. Marco Sacchi
Dr. Brendan Howlin
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 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
- modelling
- simulations
- molecular dynamics
- surface chemistry
- surface science
- polymer surface
- polymers
- polymers composites
- surface analysis
- surface characterization
- nanocarbons
- drug delivery
- biological polymers
- 2D polymers
- self-assembly
- overlayers
- coating
- interfaces
- sensors
- adsorption
- catalysis
- surface activation
- surface treatment
- surface structure
- biomedical polymers
- surface diffusion
