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Polymers
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Multiscale Simulation and Modeling in Polymers
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Multiscale Simulation and Modeling in Polymers

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

Deadline for manuscript submissions: closed (15 June 2023) | Viewed by 11554

Special Issue Editors

Prof. Dr. Melissa A. Pasquinelli

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Guest Editor
Department of Forest Biomaterials, College of Natural Resources, North Carolina State University, Raleigh, NC 27695, USA
Interests: polymer fibers; polymer materials; biomaterials; nanocellulose; nanocomposites; green chemistry; sustainable materials; molecular modeling; molecular simulations; materials informatics; visual analytics
Dr. Farzin Rahmani

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Guest Editor
Department of Forest Biomaterials, College of Natural Resources, North Carolina State University, Raleigh, NC 27695, USA
Interests: molecular simulation; polymer physics; carbon capture; membranes; polymer degradation
Dr. Erol Yildirim

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Guest Editor
Department of Chemistry, Middle East Technical University, Ankara 06800, Turkey
Interests: soft matter; polymer; multiscale modeling; self-assemble; density functional theory; molecular dynamics simulations

Special Issue Information

Dear Colleagues,

Section Multiscale Simulation and Modelling in Polymers in the journal Polymers aims to rapidly publish high-quality contributions reporting on novel research findings regarding computational studies of the physico-chemical–mechanical of the polymeric system. This Special Issue focuses on the use of multiscale simulations and molecular modelling to investigate the interfacial, confinement, and bulk phenomena in bio, sustainable polymers, and polymeric nanocomposite systems exposed to different external conditions.

We encourage the submission of manuscripts addressing key challenges faced in the area of polymer science, such as sustainability, energy, the environment, membranes, and drug delivery technology, welcoming all types of article, communication, and review papers.

Prof. Dr. Melissa A. Pasquinelli
Dr. Farzin Rahmani
Dr. Erol Yildirim
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

  • multiscale simulation
  • molecular dynamics simulation
  • quantum modelling
  • coarse-grain modelling
  • dissipative particle dynamics
  • sustainable polymer
  • biopolymer
  • nanocomposite
  • polymeric membrane

Published Papers (6 papers)

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Research

20 pages, 3869 KiB  
Article
Material-Dependent Effect of Common Printing Parameters on Residual Stress and Warpage Deformation in 3D Printing: A Comprehensive Finite Element Analysis Study
by Hussein Alzyod and Peter Ficzere
Polymers 2023, 15(13), 2893; https://doi.org/10.3390/polym15132893 - 29 Jun 2023
Cited by 4 | Viewed by 1527
Abstract
Additive manufacturing (AM), commonly known as 3D printing, has gained significant popularity for its ability to produce intricate parts with high precision. However, the presence of residual stresses and warpage deformation are common issues affecting the quality and functionality of 3D-printed parts. This [...] Read more.
Additive manufacturing (AM), commonly known as 3D printing, has gained significant popularity for its ability to produce intricate parts with high precision. However, the presence of residual stresses and warpage deformation are common issues affecting the quality and functionality of 3D-printed parts. This study conducts a comprehensive finite element analysis (FEA) to investigate the material-dependent impact of key printing parameters on residual stress and warpage deformation in 3D printing. The research focuses on three distinct materials: polyetherimide (PEI), acrylonitrile butadiene styrene (ABS), and polyamide 6 (PA6). Various printing parameters are systematically varied, including printing temperature, printing speed, bed temperature, infill density, layer thickness, and infill pattern. The study employs the Taguchi L27 orthogonal array and employs the analysis of variance (ANOVA) statistical technique to assess the significance of the input parameters. The obtained results reveal that certain parameters exhibit a greater sensitivity to material differences, whereas the layer thickness parameter demonstrates a relatively lower sensitivity. Notably, infill density and printing temperature play a crucial role in reducing residual stress for PA6, while the infill pattern parameter proves to be a significant contributor to minimizing warpage deformation across all three materials. These findings underscore the importance of conducting material-specific analyses to optimize 3D printing parameters and achieve the desired quality outcomes while mitigating residual stress and warpage deformation. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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31 pages, 11244 KiB  
Article
Examining the Effect of Polymer Extension on Protein–Polymer Interactions That Occur during Formulation of Protein-Loaded Poly(lactic acid-co-glycolic acid)-polyethylene Glycol Nanoparticles
by Chris W. Nyambura, Elizabeth Nance and Jim Pfaendtner
Polymers 2022, 14(21), 4730; https://doi.org/10.3390/polym14214730 - 04 Nov 2022
Viewed by 1821
Abstract
Protein therapeutics have the potential to treat a wide range of ailments due to the high specificity in their function and their ability to replace missing or mutated genes that encode for key cellular processes. Despite these advantages, protein drugs alone can cause [...] Read more.
Protein therapeutics have the potential to treat a wide range of ailments due to the high specificity in their function and their ability to replace missing or mutated genes that encode for key cellular processes. Despite these advantages, protein drugs alone can cause adverse effects, such as the development of cross-reactive neutralizing antibodies. Through the encapsulation of proteins into nanoparticles, adverse effects and protein degradation can be minimized, thus improving protein delivery to sites of interest in the body. Nanoparticles comprised of poly(lactic acid-co-glycolic acid)-polyethylene glycol (PLGA-PEG) diblock copolymer are promising protein delivery systems as they are well characterized, non-toxic, and biocompatible. Desirable nanoparticle characteristics, such as neutral surface charge and uniformity in size and dispersity, can be achieved but often require the iterative manipulation of formulation parameters. Chain conformations in the formulation process are very important, and determining whether or not an extended or semi-collapsed polymer chain in the presence of a protein results in more favorable binding has yet to be investigated experimentally. Therefore, this work used atomistic molecular dynamics to examine the role of polymer extension on protein binding and its impact on the encapsulation process within PLGA-PEG nanoparticles. Three polymers (PLGA-PEG, PLGA, and PEG) were evaluated and iduronate-2-sulphatase (ID2S) was used as a model protein. We found highly expanded PLGA-PEG conformations led to more favorable binding with ID2S. Furthermore, PEG oligomers were observed to undergo transient binding with ID2S that was generally less favorable when compared to the other polymer types. The results also suggest that the relaxation times of the PLGA homopolymer and the PLGA-PEG copolymer at different molecular weights in relevant solvent mediums should be considered. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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11 pages, 2106 KiB  
Article
Multi-Scale Modelling of Plastic Deformation, Damage and Relaxation in Epoxy Resins
by Julian Konrad, Sebastian Pfaller and Dirk Zahn
Polymers 2022, 14(16), 3240; https://doi.org/10.3390/polym14163240 - 09 Aug 2022
Cited by 3 | Viewed by 1314
Abstract
Epoxy resin plasticity and damage was studied from molecular dynamic simulations and interpreted by the help of constitutive modelling. For the latter, we suggested a physically motivated approach that aims at interpolating two well-defined limiting cases; namely, pulling at the vanishing strain rate [...] Read more.
Epoxy resin plasticity and damage was studied from molecular dynamic simulations and interpreted by the help of constitutive modelling. For the latter, we suggested a physically motivated approach that aims at interpolating two well-defined limiting cases; namely, pulling at the vanishing strain rate and very rapid deformation; here, taken as 50% of the speed of sound of the material. In turn, to consider 0.1–10-m/s-scale deformation rates, we employed a simple relaxation model featuring exponential stress decay with a relaxation time of 1.5 ns. As benchmarks, deformation and strain reversal runs were performed by molecular dynamic simulations using two different strain rates. Our analyses show the importance of molecular rearrangements within the epoxy network loops for rationalizing the strain-rate dependence of plasticity and residual stress upon strain reversal. To this end, our constitutive model reasonably reproduced experimental data of elastic and visco-elastic epoxy deformation, along with the maximum stress experienced before fracturing. Moreover, we show the importance of introducing damage elements for mimicking the mechanical behavior of epoxy resins. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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17 pages, 2232 KiB  
Article
Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
by Victor M. Nazarychev, Gleb V. Vaganov, Sergey V. Larin, Andrey L. Didenko, Vladimir Yu. Elokhovskiy, Valentin M. Svetlichnyi, Vladimir E. Yudin and Sergey V. Lyulin
Polymers 2022, 14(15), 3154; https://doi.org/10.3390/polym14153154 - 02 Aug 2022
Cited by 7 | Viewed by 1911
Abstract
Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experimental measurements of thermoplastic semi-crystalline polyimide [...] Read more.
Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experimental measurements of thermoplastic semi-crystalline polyimide R-BAPB synthesized on the basis of dianhydride R (1,3-bis-(3′,4-dicarboxyphenoxy) benzene) and diamine BAPB (4,4′-bis-(4″-aminophenoxy) biphenyl) near the SWCNTs on the rheological properties of nanocomposites was performed. We observe the viscosity increase in the SWCNT-filled R-BAPB in the melt state both in computer simulations and experiments. For the first time, it is proven by computer simulation that this viscosity change is related to the structural ordering of the R-BAPB in the vicinity of SWCNT but not to the formation of interchain linkage. Additionally, strong anisotropy of the rheological properties of the R-BAPB near the SWCNT surface was detected due to the polyimide chain orientation. The increase in the viscosity of the polymer in the viscous-flow state and an increase in the values of the mechanical characteristics (Young’s modulus and yield peak) of the SWCNT-R-BAPB nanocomposites in the glassy state are stronger in the directions along the ordering of polymer chains close to the carbon nanofiller surface. Thus, the new experimental data obtained on the R-BAPB-based nanocomposites filled with SWCNT, being extensively compared with simulation results, confirm the idea of the influence of macromolecular ordering near the carbon nanotube on the mechanical characteristics of the composite material. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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19 pages, 4363 KiB  
Article
Influence of Raster Pattern on Residual Stress and Part Distortion in FDM of Semi-Crystalline Polymers: A Simulation Study
by Anto Antony Samy, Atefeh Golbang, Eileen Harkin-Jones, Edward Archer, Monali Dahale, Marion McAfee, Behzad Abdi and Alistair McIlhagger
Polymers 2022, 14(13), 2746; https://doi.org/10.3390/polym14132746 - 05 Jul 2022
Cited by 7 | Viewed by 1971
Abstract
In fused deposition modelling (FDM) based on the selected raster pattern, the developed internal thermal residual stresses can vary considerably affecting the mechanical properties and leading to distinct part distortions. This phenomenon is more pronounced in semi-crystalline than amorphous polymers due to crystallisation. [...] Read more.
In fused deposition modelling (FDM) based on the selected raster pattern, the developed internal thermal residual stresses can vary considerably affecting the mechanical properties and leading to distinct part distortions. This phenomenon is more pronounced in semi-crystalline than amorphous polymers due to crystallisation. Hence, this study focuses on the simulation of the FDM process of a semi-crystalline polymer (polypropylene) with raster patterns such as line (90°/90°), line (0°/90°), zigzag (45°/45°), zigzag (45°/−45°), and concentric from Cura (slicing software). The simulation provides visualisation and prediction of the internally developed thermal residual stresses and resulting warpage with printing time and temperature. The sample with a line (90°/90°) raster pattern is considered as the reference sample in order to compare the relative levels of residual stress and warpage in the other printed/simulated samples. Among the considered raster patterns, the concentric pattern displays the lowest amount of warpage (5.5% decrease) along with a significant drop in residual stress of 21%. While the sample with a zigzag (45°/−45°) pattern showed the highest increase of 37% in warpage along with a decrease of 9.8% in residual stresses. The sample with a zigzag (45°/45°) pattern, exhibited a considerable increase of 16.2% in warpage with a significant increase of 31% in residual stresses. Finally, the sample with a line (0°/90°) raster pattern displayed an increase of 24% increase in warpage with an increase of 6.6% in residual stresses. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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15 pages, 5923 KiB  
Article
Star Polymers vs. Dendrimers: Studies of the Synthesis Based on Computer Simulations
by Piotr Polanowski, Krzysztof Hałagan and Andrzej Sikorski
Polymers 2022, 14(13), 2522; https://doi.org/10.3390/polym14132522 - 21 Jun 2022
Cited by 8 | Viewed by 1815
Abstract
A generic model was developed for studies of the polymerization process of regular branched macromolecules. Monte Carlo simulations were performed employing the Dynamic Lattice Liquid algorithm to study this process. A core-first methodology was used in a living polymerization of stars with up [...] Read more.
A generic model was developed for studies of the polymerization process of regular branched macromolecules. Monte Carlo simulations were performed employing the Dynamic Lattice Liquid algorithm to study this process. A core-first methodology was used in a living polymerization of stars with up to 32 arms, and dendrimers consisted of 4-functional segments. The kinetics of the synthesis process for stars with different numbers of branches and dendrimers was compared. The size and structure of star-branched polymers and dendrimers during the synthesis were studied. The influence of the functionality of well-defined cores on the structure and on the dispersity of the system was also examined. The differences in the kinetics in the formation of both architectures, as well as changes to their structures, were described and discussed. Full article
(This article belongs to the Special Issue Multiscale Simulation and Modeling in Polymers)
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