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Polymers
Special Issues
Molecular Dynamics Simulation of Polymeric Materials
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Molecular Dynamics Simulation of Polymeric 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 September 2024 | Viewed by 4157

Special Issue Editors

Dr. Alejandro Heredia Barbero

E-Mail Website
Guest Editor
Labortatorio de Evolución Química, Departamento de Química de Radiaciones y Radioquímica, Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Alc. Coyoacán Apdo. Post. 70-543, C.P. 04510, Ciudad de México, Mexico
Interests: electromechanical properties in amino acids and polymers; molecular simulation; prebiotic chemistry; molecular evolution; crystal–amino acid interaction
Dr. Ana Guadalupe Rodríguez Hernández

E-Mail Website
Guest Editor
Laboratorio de Bionanotecnología, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km 107 Carretera Tijuana-Ensenada, C.P. 22860, Ensenada, Mexico
Interests: nanoplastics; plastic pollution; plastic bioremediation; nanoplastic’s toxicity

Special Issue Information

Dear Colleagues,

High-strength products such as natural polymers have been largely replaced by new elastomeric polymers and other types of synthetic materials. The term "polymer" was introduced by Berzelius until more current, stable definitions were achieved. Polymer science is a scientific discipline that studies the various properties of these complex molecular materials at different scales. In this Special Issue, we will explore their structure, electrical properties, environmental compatibility, biotechnological and pharmaceutical uses, and potential as organic storage media using molecular dynamics. These molecular dynamics simulations of polymeric materials enable the prediction of various properties. In addition, the current capabilities of computer simulations provide molecular-level explanations for ferroelectric, thermal, and electromechanical properties, and we need these efforts to move from traditional chemistry to molecular simulations to the green physicochemistry that forms the basis of this volume. It gives us the opportunity not only to understand the nanoscale properties of different types of polymers, but also to apply these different high-performance features in our daily lives. In the case of polymers, it is possible to coordinate them with different surfaces to improve the performance of solar cells and storage devices, such as computers and power generation. Other important aspects of molecular dynamics simulations in polymers include the self-assembly and oligomerization of chiral monomers. From there, we move to the fundamental aspect of polymer synthesis from the perspective of complex systems, for example, by simulating the molecular dynamics of living systems. In this volume, we will discuss polymer characterization and performance aspects in molecular computer simulations. 

Dr. Alejandro Heredia Barbero
Dr. Ana Guadalupe Rodríguez Hernández
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

  • polymeric materials
  • molecular dynamics
  • molecular simulation
  • natural polymers
  • synthetic polymers
  • conducting polymers

Published Papers (4 papers)

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Research

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10 pages, 2275 KiB  
Article
Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling
by Pascal Puhlmann and Dirk Zahn
Polymers 2024, 16(12), 1755; https://doi.org/10.3390/polym16121755 - 20 Jun 2024
Viewed by 402
Abstract
We outline a molecular simulation protocol for elucidating the formation of silicone oil from trimethlyl- and dimethlysilanediole precursor mixtures. While the fundamental condensation reactions are effectively described by quantum mechanical calculations, this is combined with molecular mechanics models in order to assess the [...] Read more.
We outline a molecular simulation protocol for elucidating the formation of silicone oil from trimethlyl- and dimethlysilanediole precursor mixtures. While the fundamental condensation reactions are effectively described by quantum mechanical calculations, this is combined with molecular mechanics models in order to assess the extended relaxation processes. Within a small series of different precursor mixtures used as starting points, we demonstrate the evolution of the curing degree and heat formation in the course of polymer chain growth. Despite the increasing complexity of the amorphous agglomerate of polymer chains, our approach shows an appealing performance for tackling both elastic and viscous relaxation. Indeed, the finally obtained polymer systems feature 99% curing and thus offer realistic insights into the growth mechanisms of coexisting/competing polymer strands. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation of Polymeric Materials)
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19 pages, 9177 KiB  
Article
Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides
by Philipp Rosenauer, Christoph Kratzer, Silvia Larisegger and Stefan Radl
Polymers 2024, 16(6), 813; https://doi.org/10.3390/polym16060813 - 14 Mar 2024
Viewed by 944
Abstract
Polyimides feature a vast number of industrial applications due to their high thermal stability and insulation properties. These polymers exhibit an exceptional combination of thermal stability and mechanical toughness, which allows the semiconductor industry to use them as a mechanical stress buffer. Here, [...] Read more.
Polyimides feature a vast number of industrial applications due to their high thermal stability and insulation properties. These polymers exhibit an exceptional combination of thermal stability and mechanical toughness, which allows the semiconductor industry to use them as a mechanical stress buffer. Here, we perform all-atom molecular dynamics (MD) simulations for such materials to assess their predictive capability with respect to their mechanical properties. Specifically, we demonstrate that the OPLS-AA force field can be used to successfully describe an often-used polyimide (i.e., Kapton®) with respect to its Young’s modulus and Poisson’s ratio. Two different modes to extract these mechanical properties from MD simulations are presented. In particular, our continuous deformation mode simulations almost perfectly replicate the results from real-world experimental data and are in line with predictions using other MD force fields. Our thorough investigation of Kapton® also includes an analysis of the anisotropy of normal stresses, as well as the effect of simulation properties on the predicted Young’s moduli. Furthermore, the polyimide pyromellitic dianhydride/2-(4-aminophenyl)-1H-benzimidazole-5-amine (PMDA-BIA) was investigated to draw a more thorough picture of the usability of the OPLS-AA force field for polyimides. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation of Polymeric Materials)
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14 pages, 4712 KiB  
Article
Molecular Dynamics Simulation of Polymer Nanocomposites with Supramolecular Network Constructed via Functionalized Polymer End-Grafted Nanoparticles
by Guanyi Hou, Runhan Ren, Wei Shang, Yunxuan Weng and Jun Liu
Polymers 2023, 15(15), 3259; https://doi.org/10.3390/polym15153259 - 31 Jul 2023
Cited by 1 | Viewed by 1379
Abstract
Since the proposal of self-healing materials, numerous researchers have focused on exploring their potential applications in flexible sensors, bionic robots, satellites, etc. However, there have been few studies on the relationship between the morphology of the dynamic crosslink network and the comprehensive properties [...] Read more.
Since the proposal of self-healing materials, numerous researchers have focused on exploring their potential applications in flexible sensors, bionic robots, satellites, etc. However, there have been few studies on the relationship between the morphology of the dynamic crosslink network and the comprehensive properties of self-healing polymer nanocomposites (PNCs). In this study, we designed a series of modified nanoparticles with different sphericity (η) to establish a supramolecular network, which provide the self-healing ability to PNCs. We analyzed the relationship between the morphology of the supramolecular network and the mechanical performance and self-healing behavior. We observed that as η increased, the distribution of the supramolecular network became more uniform in most cases. Examination of the segment dynamics of polymer chains showed that the completeness of the supramolecular network significantly hindered the mobility of polymer matrix chains. The mechanical performance and self-healing behavior of the PNCs showed that the supramolecular network mainly contributed to the mechanical performance, while the self-healing efficiency was dominated by the variation of η. We observed that appropriate grafting density is the proper way to effectively enhance the mechanical and self-healing performance of PNCs. This study provides a unique guideline for designing and fabricating self-healing PNCs with modified Nanoparticles (NPs). Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation of Polymeric Materials)
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Review

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25 pages, 5191 KiB  
Review
Molecular Dynamic Simulations for Biopolymers with Biomedical Applications
by Ramón Garduño-Juárez, David O. Tovar-Anaya, Jose Manuel Perez-Aguilar, Luis Fernando Lozano-Aguirre Beltran, Rafael A. Zubillaga, Marco Antonio Alvarez-Perez and Eduardo Villarreal-Ramirez
Polymers 2024, 16(13), 1864; https://doi.org/10.3390/polym16131864 - 29 Jun 2024
Viewed by 407
Abstract
Computational modeling (CM) is a versatile scientific methodology used to examine the properties and behavior of complex systems, such as polymeric materials for biomedical bioengineering. CM has emerged as a primary tool for predicting, setting up, and interpreting experimental results. Integrating in silico [...] Read more.
Computational modeling (CM) is a versatile scientific methodology used to examine the properties and behavior of complex systems, such as polymeric materials for biomedical bioengineering. CM has emerged as a primary tool for predicting, setting up, and interpreting experimental results. Integrating in silico and in vitro experiments accelerates scientific advancements, yielding quicker results at a reduced cost. While CM is a mature discipline, its use in biomedical engineering for biopolymer materials has only recently gained prominence. In biopolymer biomedical engineering, CM focuses on three key research areas: (A) Computer-aided design (CAD/CAM) utilizes specialized software to design and model biopolymers for various biomedical applications. This technology allows researchers to create precise three-dimensional models of biopolymers, taking into account their chemical, structural, and functional properties. These models can be used to enhance the structure of biopolymers and improve their effectiveness in specific medical applications. (B) Finite element analysis, a computational technique used to analyze and solve problems in engineering and physics. This approach divides the physical domain into small finite elements with simple geometric shapes. This computational technique enables the study and understanding of the mechanical and structural behavior of biopolymers in biomedical environments. (C) Molecular dynamics (MD) simulations involve using advanced computational techniques to study the behavior of biopolymers at the molecular and atomic levels. These simulations are fundamental for better understanding biological processes at the molecular level. Studying the wide-ranging uses of MD simulations in biopolymers involves examining the structural, functional, and evolutionary aspects of biomolecular systems over time. MD simulations solve Newton’s equations of motion for all-atom systems, producing spatial trajectories for each atom. This provides valuable insights into properties such as water absorption on biopolymer surfaces and interactions with solid surfaces, which are crucial for assessing biomaterials. This review provides a comprehensive overview of the various applications of MD simulations in biopolymers. Additionally, it highlights the flexibility, robustness, and synergistic relationship between in silico and experimental techniques. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation of Polymeric Materials)
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