Special Issue "Multiscale Molecular Simulation of Polymer Materials"

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

Deadline for manuscript submissions: 25 February 2024 | Viewed by 272

Special Issue Editor

State Key Laboratory of Polymer Materials Engineering, College of Polymer Science and Engineering, Sichuan University, Chengdu 610017, China
Interests: molecular dynamics; multiscale simulation; coacervate; polymer materials

Special Issue Information

Dear Colleagues,

Molecular simulation is a robust and indispensable tool to complement experimental techniques. It can describe the target system at molecular resolution and acts like a “computational microscope”. In recent years, we have witnessed an increasing number of applications in the field of soft materials science. 

Due to the broad implications of this topic, this Special Issue is dedicated to collecting the latest molecular dynamics, quantum mechanics, and dissipative particle dynamics research on polymer materials. Quantum mechanics deals with systems at atomic and subatomic levels. Apart from atoms, it also takes into account the properties of their constituents—electrons, protons, etc.—by solving Schrödinger function or density function. All-atomic molecular dynamics overlooks the degree of freedom at the electron level, and coarse grain molecular dynamics combine several heavy atoms into one bead to increase computational efficiency. Dissipative particle dynamics addresses mesoscale problems in complex fluids and soft matter and further increases computational efficiency. Combining all these methods could lead to a more comprehensive and in-depth investigation. 

Therefore, this Special Issue aims to publish new molecular simulation work on polymer materials at scales from atomistic to macroscopic. The following non-exclusive list of applications may serve as guidance for prospective authors: biopolymer materials, polymer self-assembly, microphase-separated polymers, polymer decorated nanoparticles, polymeric hydrogel, organic electronics, ion-conducting organic materials, self-assembled supramolecular materials, green solvent, polymer coatings and glues, etc.

Dr. Yang Liu
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.


  • molecular dynamics
  • quantum mechanics
  • dissipative particle dynamics
  • multiscale simulation
  • polymer materials

Published Papers

This special issue is now open for submission.
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