Next Issue
Previous Issue

Table of Contents

Polymers, Volume 9, Issue 1 (January 2017)

  • Issues are regarded as officially published after their release is announced to the table of contents alert mailing list.
  • You may sign up for e-mail alerts to receive table of contents of newly released issues.
  • PDF is the official format for papers published in both, html and pdf forms. To view the papers in pdf format, click on the "PDF Full-text" link, and use the free Adobe Readerexternal link to open them.
Cover Story (view full-size image) This cover image schematically illustrates the thermoresponsive copolymers investigated in the [...] Read more.
View options order results:
result details:
Displaying articles 1-30
Export citation of selected articles as:
Open AccessArticle Electrospinning Pullulan Fibers from Salt Solutions
Polymers 2017, 9(1), 32; https://doi.org/10.3390/polym9010032
Received: 26 December 2016 / Revised: 15 January 2017 / Accepted: 17 January 2017 / Published: 22 January 2017
Cited by 2 | PDF Full-text (4333 KB) | HTML Full-text | XML Full-text
Abstract
There is an increasing interest in applying the technology of electrospinning for making ultrafine fibers from biopolymers for food-grade applications, and using pullulan (PUL) as a carrier to improve the electrospinnability of proteins and other naturally occurring polyelectrolytes. In this study, PUL solutions
[...] Read more.
There is an increasing interest in applying the technology of electrospinning for making ultrafine fibers from biopolymers for food-grade applications, and using pullulan (PUL) as a carrier to improve the electrospinnability of proteins and other naturally occurring polyelectrolytes. In this study, PUL solutions containing NaCl or Na3C6H5O7 at different concentrations were electrospun. The inclusion of salts interrupted the hydrogen bonding and altered solution properties, such as viscosity, electric conductivity, and surface tension, as well as physical properties of fibers thus obtained, such as appearance, size, and melting point. The exogenous Na+ associated to the oxygen in the C6 position of PUL as suggested by FTIR measurement and was maintained during electrospinning. Bead-free PUL fibers could be electrospun from PUL solution (8%, w/v) in the presence of a 0.20 M NaCl (124 ± 34 nm) or 0.05 M Na3C6H5O7 (154 ± 36 nm). The further increase of NaCl or Na3C6H5O7 resulted in fibers that were flat with larger diameter sizes and defects. SEM also showed excess salt adhering on the surfaces of PUL fibers. Since most food processing is not carried out in pure water, information obtained through the present research is useful for the development of electrospinning biopolymers for food-grade applications. Full article
Figures

Graphical abstract

Open AccessArticle A Comprehensive Systematic Study on Thermoresponsive Gels: Beyond the Common Architectures of Linear Terpolymers
Polymers 2017, 9(1), 31; https://doi.org/10.3390/polym9010031
Received: 4 December 2016 / Revised: 12 January 2017 / Accepted: 16 January 2017 / Published: 20 January 2017
Cited by 4 | PDF Full-text (4917 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
In this study, seven thermoresponsive methacrylate terpolymers with the same molar mass (MM) and composition but various architectures were successfully synthesized using group transfer polymerization (GTP). These terpolymers were based on tri(ethylene glycol) methyl ether methacrylate (TEGMA, A unit), n-butyl methacrylate (BuMA,
[...] Read more.
In this study, seven thermoresponsive methacrylate terpolymers with the same molar mass (MM) and composition but various architectures were successfully synthesized using group transfer polymerization (GTP). These terpolymers were based on tri(ethylene glycol) methyl ether methacrylate (TEGMA, A unit), n-butyl methacrylate (BuMA, B unit), and 2-(dimethylamino)ethyl methacrylate (DMAEMA, C unit). Along with the more common ABC, ACB, BAC, and statistical architectures, three diblock terpolymers were also synthesized and investigated for the first time, namely (AB)C, A(BC), and B(AC); where the units in the brackets are randomly copolymerized. Two BC diblock copolymers were also synthesized for comparison. Their hydrodynamic diameters and their effective pKas were determined by dynamic light scattering (DLS) and hydrogen ion titrations, respectively. The self-assembly behavior of the copolymers was also visualized by transmission electron microscopy (TEM). Both dilute and concentrated aqueous copolymer solutions were extensively studied by visual tests and their cloud points (CP) and gel points were determined. It is proven that the aqueous solution properties of the copolymers, with specific interest in their thermoresponsive properties, are influenced by the architecture, with the ABC and A(BC) ones to show clear sol-gel transition. Full article
(This article belongs to the Special Issue Young Talents in Polymer Science) Printed Edition available
Figures

Graphical abstract

Open AccessArticle Structural Features and the Anti-Inflammatory Effect of Green Tea Extract-Loaded Liquid Crystalline Systems Intended for Skin Delivery
Polymers 2017, 9(1), 30; https://doi.org/10.3390/polym9010030
Received: 14 November 2016 / Revised: 21 December 2016 / Accepted: 12 January 2017 / Published: 18 January 2017
Cited by 1 | PDF Full-text (2391 KB) | HTML Full-text | XML Full-text
Abstract
Camellia sinensis, which is obtained from green tea extract (GTE), has been widely used in therapy owing to the antioxidant, chemoprotective, and anti-inflammatory activities of its chemical components. However, GTE is an unstable compound, and may undergo reactions that lead to a
[...] Read more.
Camellia sinensis, which is obtained from green tea extract (GTE), has been widely used in therapy owing to the antioxidant, chemoprotective, and anti-inflammatory activities of its chemical components. However, GTE is an unstable compound, and may undergo reactions that lead to a reduction or loss of its effectiveness and even its degradation. Hence, an attractive approach to overcome this problem to protect the GTE is its incorporation into liquid crystalline systems (LCS) that are drug delivery nanostructured systems with different rheological properties, since LCS have both fluid liquid and crystalline solid properties. Therefore, the aim of this study was to develop and characterize GTE-loaded LCS composed of polyoxypropylene (5) polyoxyethylene (20) cetyl alcohol, avocado oil, and water (F25E, F29E, and F32E) with different rheological properties and to determine their anti-inflammatory efficacy. Polarized light microscopy revealed that the formulations F25, F29, and F32 showed hexagonal, cubic, and lamellar liquid crystalline mesophases, respectively. Rheological studies showed that F32 is a viscous Newtonian liquid, while F25 and F29 are dilatant and pseudoplastic non-Newtonian fluids, respectively. All GTE-loaded LCS behaved as pseudoplastic with thixotropy; furthermore, the presence of GTE increased the S values and decreased the n values, especially in F29, indicating that this LCS has the most organized structure. Mechanical and bioadhesive properties of GTE-unloaded and -loaded LCS corroborated the rheological data, showing that F29 had the highest mechanical and bioadhesive values. Finally, in vivo inflammation assay revealed that the less elastic and consistent LCS, F25E and F32E presented statistically the same anti-inflammatory activity compared to the positive control, decreasing significantly the paw edema after 4 h; whereas, the most structured and elastic LCS, F29E, strongly limited the potential effects of GTE. Thereby, the development of drug delivery systems with suitable rheological properties may enhance GTE bioavailability, enabling its administration via the skin for the treatment of inflammation. Full article
(This article belongs to the Special Issue Complex Fluid Rheology)
Figures

Graphical abstract

Open AccessArticle A Green Platform for Preparation of the Well-Defined Polyacrylonitrile: 60Co γ-ray Irradiation-Initiated RAFT Polymerization at Room Temperature
Polymers 2017, 9(1), 26; https://doi.org/10.3390/polym9010026
Received: 9 December 2016 / Revised: 2 January 2017 / Accepted: 10 January 2017 / Published: 17 January 2017
Cited by 1 | PDF Full-text (2032 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
60Co γ-ray irradiation-initiated reversible addition–fragmentation chain transfer (RAFT) polymerization at room temperature with 2-cyanoprop-2-yl 1-dithionaphthalate (CPDN) as the chain transfer agent was first applied to acrylonitrile (AN) polymerization, providing a “green” platform for preparing polyacrylonitrile (PAN)-based carbon fibers using an environment-friendly energy
[...] Read more.
60Co γ-ray irradiation-initiated reversible addition–fragmentation chain transfer (RAFT) polymerization at room temperature with 2-cyanoprop-2-yl 1-dithionaphthalate (CPDN) as the chain transfer agent was first applied to acrylonitrile (AN) polymerization, providing a “green” platform for preparing polyacrylonitrile (PAN)-based carbon fibers using an environment-friendly energy source. Various effects of dose rate, molar ratio of the monomer to the chain transfer agent, monomer concentration and reaction time on the AN polymerization behaviors were performed to improve the controllability of molecular the weight and molecular weight distribution of the obtained PAN. The feature of the controlled polymerization was proven by the first-order kinetics, linear increase of the molecular weight with the monomer conversion and a successful chain-extension experiment. The molecular weight and molecular weight distribution of PAN were characterized by size exclusion chromatography (SEC). 1H NMR and Matrix assisted laser desorption ionization/time of flight mass spectra (MALDI-TOF-MS) confirmed the chain-end functionality of PAN, which also was supported by the successful chain-extension experiments of original PANs with acrylonitrile and styrene as the second monomers respectively. Full article
Figures

Figure 1

Open AccessArticle Multi-Objective Optimizations of Biodegradable Polymer Stent Structure and Stent Microinjection Molding Process
Polymers 2017, 9(1), 20; https://doi.org/10.3390/polym9010020
Received: 18 October 2016 / Revised: 26 December 2016 / Accepted: 30 December 2016 / Published: 17 January 2017
Cited by 1 | PDF Full-text (4504 KB) | HTML Full-text | XML Full-text
Abstract
Biodegradable stents made of poly-l-lactic acid (PLLA) have a promising prospect thanks to high biocompatibility and a favorable biodegradation period. However, due to the low stiffness of PLLA, polymeric stents have a lower radial stiffness and larger foreshortening. Furthermore, a stent
[...] Read more.
Biodegradable stents made of poly-l-lactic acid (PLLA) have a promising prospect thanks to high biocompatibility and a favorable biodegradation period. However, due to the low stiffness of PLLA, polymeric stents have a lower radial stiffness and larger foreshortening. Furthermore, a stent is a tiny meshed tube, hence, it is difficult to make a polymeric stent. In the present study, a finite element analysis-based optimization method combined with Kriging surrogate modeling is firstly proposed to optimize the stent structure and stent microinjection molding process, so as to improve the stent mechanical properties and microinjection molding quality, respectively. The Kriging surrogate models are constructed to formulate the approximate mathematical relationships between the design variables and design objectives. Expected improvement is employed to balance local and global search to find the global optimal design. As an example, the polymeric ART18Z stent was investigated. The mechanical properties of stent expansion in a stenotic artery and the molding quality were improved after optimization. Numerical results demonstrate the proposed optimization method can be used for the computationally measurable optimality of stent structure design and stent microinjection molding process. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Polymer)
Figures

Figure 1

Open AccessReview Recent Advances in Conjugated Polymer-Based Microwave Absorbing Materials
Polymers 2017, 9(1), 29; https://doi.org/10.3390/polym9010029
Received: 20 September 2016 / Revised: 29 November 2016 / Accepted: 9 January 2017 / Published: 14 January 2017
Cited by 16 | PDF Full-text (8221 KB) | HTML Full-text | XML Full-text
Abstract
Microwave absorbing materials (MAMs) are paving the way for exciting applications in electromagnetic (EM) pollution precaution and national defense security, as they offer an advanced alternative to conventional reflection principles to fundamentally eliminate the EM waves. Conjugated polymer (CP)-based composites appear as a
[...] Read more.
Microwave absorbing materials (MAMs) are paving the way for exciting applications in electromagnetic (EM) pollution precaution and national defense security, as they offer an advanced alternative to conventional reflection principles to fundamentally eliminate the EM waves. Conjugated polymer (CP)-based composites appear as a promising kind of MAM with the desirable features of low density and high performance. In this review, we introduce the theory of microwave absorption and summarize recent advances in the fabrication of CP-based MAMs, including rational design of the microstructure of pure conjugated polymers and tunable chemical integration with magnetic ferrites, magnetic metals, transition metal oxides, and carbon materials. The key point of enhancing microwave absorption in CP-based MAMs is to regulate their EM properties, improve matching of characteristic impedance, and create diversified loss mechanisms. The examples presented in this review will provide new insights into the design and preparation of CP-based composites that can satisfy the high demands of the oncoming generation of MAMs. Full article
(This article belongs to the Special Issue Conjugated Polymers 2016)
Figures

Figure 1

Open AccessArticle Effect of Short-Term Water Exposure on the Mechanical Properties of Halloysite Nanotube-Multi Layer Graphene Reinforced Polyester Nanocomposites
Polymers 2017, 9(1), 27; https://doi.org/10.3390/polym9010027
Received: 5 December 2016 / Revised: 4 January 2017 / Accepted: 10 January 2017 / Published: 14 January 2017
Cited by 2 | PDF Full-text (4964 KB) | HTML Full-text | XML Full-text
Abstract
The influence of short-term water absorption on the mechanical properties of halloysite nanotubes-multi layer graphene reinforced polyester hybrid nanocomposites has been investigated. The addition of nano-fillers significantly increased the flexural strength, tensile strength, and impact strength in dry and wet conditions. After short-term
[...] Read more.
The influence of short-term water absorption on the mechanical properties of halloysite nanotubes-multi layer graphene reinforced polyester hybrid nanocomposites has been investigated. The addition of nano-fillers significantly increased the flexural strength, tensile strength, and impact strength in dry and wet conditions. After short-term water exposure, the maximum microhardness, tensile, flexural and impact toughness values were observed at 0.1 wt % multi-layer graphene (MLG). The microhardness increased up to 50.3%, tensile strength increased up to 40% and flexural strength increased up to 44%. Compared to dry samples, the fracture toughness and surface roughness of all types of produced nanocomposites were increased that may be attributed to the plasticization effect. Scanning electron microscopy revealed that the main failure mechanism is caused by the weakening of the nano-filler-matrix interface induced by water absorption. It was further observed that synergistic effects were not effective at a concentration of 0.1 wt % to produce considerable improvement in the mechanical properties of the produced hybrid nanocomposites. Full article
(This article belongs to the Special Issue Hybrid Polymeric Materials)
Figures

Figure 1

Open AccessArticle Flexible Transparent Electrode of Hybrid Ag-Nanowire/Reduced-Graphene-Oxide Thin Film on PET Substrate Prepared Using H2/Ar Low-Damage Plasma
Polymers 2017, 9(1), 28; https://doi.org/10.3390/polym9010028
Received: 11 November 2016 / Revised: 5 January 2017 / Accepted: 10 January 2017 / Published: 13 January 2017
PDF Full-text (2674 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
We employ H2/Ar low-damage plasma treatment (H2/Ar-LDPT) to reduce graphene oxide (GO) coating on a polymer substrate—polyethylene terephthalate (PET)—with the assistance of atomic hydrogen (Hα) at low temperature of 70 °C. Four-point probing and ultraviolet-visible (UV-Vis) spectroscopy
[...] Read more.
We employ H2/Ar low-damage plasma treatment (H2/Ar-LDPT) to reduce graphene oxide (GO) coating on a polymer substrate—polyethylene terephthalate (PET)—with the assistance of atomic hydrogen (Hα) at low temperature of 70 °C. Four-point probing and ultraviolet-visible (UV-Vis) spectroscopy demonstrate that the conductivity and transmittance can be controlled by varying the H2/Ar flow rate, treatment time, and radio-frequency (RF) power. Optical emission spectroscopy reveals that the Hα intensity depends on these processing parameters, which influence the removal of oxidative functional groups (confirmed via X-ray photoelectron spectroscopy) to yield reduced GO (rGO). To further improve the conductivity while maintaining high transmittance, we introduce silver nanowires (AgNWs) between rGO and a PET substrate to obtain a hybrid rGO/AgNWs/PET with a sheet resistance of ~100 Ω/sq and 81% transmittance. In addition, the hybrid rGO/AgNWs thin film also shows high flexibility and durability and is suitable for flexible and wearable electronics applications. Full article
(This article belongs to the Special Issue Functionally Responsive Polymeric Materials)
Figures

Graphical abstract

Open AccessArticle Nitrogen Doped Macroporous Carbon as Electrode Materials for High Capacity of Supercapacitor
Polymers 2017, 9(1), 2; https://doi.org/10.3390/polym9010002
Received: 30 September 2016 / Revised: 1 December 2016 / Accepted: 12 December 2016 / Published: 13 January 2017
Cited by 7 | PDF Full-text (8028 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Nitrogen doped carbon materials as electrodes of supercapacitors have attracted abundant attention. Herein, we demonstrated a method to synthesize N-doped macroporous carbon materials (NMC) with continuous channels and large size pores carbonized from polyaniline using multiporous silica beads as sacrificial templates to act
[...] Read more.
Nitrogen doped carbon materials as electrodes of supercapacitors have attracted abundant attention. Herein, we demonstrated a method to synthesize N-doped macroporous carbon materials (NMC) with continuous channels and large size pores carbonized from polyaniline using multiporous silica beads as sacrificial templates to act as electrode materials in supercapacitors. By the nice carbonized process, i.e., pre-carbonization at 400 °C and then pyrolysis at 700/800/900/1000 °C, NMC replicas with high BET specific surface areas exhibit excellent stability and recyclability as well as superb capacitance behavior (~413 F g−1) in alkaline electrolyte. This research may provide a method to synthesize macroporous materials with continuous channels and hierarchical pores to enhance the infiltration and mass transfer not only used as electrode, but also as catalyst somewhere micro- or mesopores do not work well. Full article
(This article belongs to the Special Issue Conjugated Polymers 2016)
Figures

Figure 1

Open AccessReview Development of Conjugated Polymers for Memory Device Applications
Polymers 2017, 9(1), 25; https://doi.org/10.3390/polym9010025
Received: 20 November 2016 / Revised: 27 December 2016 / Accepted: 8 January 2017 / Published: 12 January 2017
Cited by 7 | PDF Full-text (5154 KB) | HTML Full-text | XML Full-text
Abstract
This review summarizes the most widely used mechanisms in memory devices based on conjugated polymers, such as charge transfer, space charge traps, and filament conduction. In addition, recent studies of conjugated polymers for memory device applications are also reviewed, discussed, and differentiated based
[...] Read more.
This review summarizes the most widely used mechanisms in memory devices based on conjugated polymers, such as charge transfer, space charge traps, and filament conduction. In addition, recent studies of conjugated polymers for memory device applications are also reviewed, discussed, and differentiated based on the mechanisms and structural design. Moreover, the electrical conditions of conjugated polymers can be further fine-tuned by careful design and synthesis based on the switching mechanisms. The review also emphasizes and demonstrates the structure-memory properties relationship of donor-acceptor conjugated polymers for advanced memory device applications. Full article
(This article belongs to the Special Issue Conjugated Polymers 2016)
Figures

Graphical abstract

Open AccessArticle Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts
Polymers 2017, 9(1), 24; https://doi.org/10.3390/polym9010024
Received: 13 November 2016 / Revised: 16 December 2016 / Accepted: 4 January 2017 / Published: 12 January 2017
Cited by 6 | PDF Full-text (25893 KB) | HTML Full-text | XML Full-text
Abstract
Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE). Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume
[...] Read more.
Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE). Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume ideal chain statics. Chain motion deviates from predictions that assume ideal motion of short chains. With regard to linear viscoelasticity, the presence or absence of entanglements strongly affects the duration of the theoretical behavior. Overall, the results indicate that Gaussian statics and dynamics are not necessarily established for real atomistic models of PE. Moreover, the actual physical nature should be carefully considered when using atomistic models for applications that expect typical polymer behaviors. Full article
(This article belongs to the Special Issue Complex Fluid Rheology)
Figures

Figure 1

Open AccessEditorial Acknowledgement to Reviewers of Polymers in 2016
Polymers 2017, 9(1), 23; https://doi.org/10.3390/polym9010023
Received: 10 January 2017 / Revised: 10 January 2017 / Accepted: 10 January 2017 / Published: 10 January 2017
PDF Full-text (201 KB) | HTML Full-text | XML Full-text
Abstract
The editors of Polymers would like to express their sincere gratitude to the following reviewers for assessing manuscripts in 2016.[...] Full article
Open AccessArticle Investigation of Thermal and Thermomechanical Properties of Biodegradable PLA/PBSA Composites Processed via Supercritical Fluid-Assisted Foam Injection Molding
Polymers 2017, 9(1), 22; https://doi.org/10.3390/polym9010022
Received: 29 November 2016 / Revised: 29 December 2016 / Accepted: 5 January 2017 / Published: 9 January 2017
Cited by 4 | PDF Full-text (3097 KB) | HTML Full-text | XML Full-text
Abstract
Bio-based polymer foams have been gaining immense attention in recent years due to their positive contribution towards reducing the global carbon footprint, lightweighting, and enhancing sustainability. Currently, polylactic acid (PLA) remains the most abundant commercially consumed biopolymer, but suffers from major drawbacks such
[...] Read more.
Bio-based polymer foams have been gaining immense attention in recent years due to their positive contribution towards reducing the global carbon footprint, lightweighting, and enhancing sustainability. Currently, polylactic acid (PLA) remains the most abundant commercially consumed biopolymer, but suffers from major drawbacks such as slow crystallization rate and poor melt processability. However, blending of PLA with a secondary polymer would enhance the crystallization rate and the thermal properties based on their compatibility. This study investigates the physical and compatibilized blends of PLA/poly (butylene succinate-co-adipate) (PBSA) processed via supercritical fluid-assisted (ScF) injection molding technology using nitrogen (N2) as a facile physical blowing agent. Furthermore, this study aims at understanding the effect of blending and ScF foaming of PLA/PBSA on crystallinity, melting, and viscoelastic behavior. Results show that compatibilization, upon addition of triphenyl phosphite (TPP), led to an increase in molecular weight and a shift in melting temperature. Additionally, the glass transition temperature (Tg) obtained from the tanδ curve was observed to be in agreement with the Tg value predicted by the Gordon–Taylor equation, further confirming the compatibility of PLA and PBSA. The compatibilization of ScF-foamed PLA–PBSA was found to have an increased crystallinity and storage modulus compared to their physically foamed counterparts. Full article
(This article belongs to the Special Issue Young Talents in Polymer Science) Printed Edition available
Figures

Graphical abstract

Open AccessReview Chitosan Combined with ZnO, TiO2 and Ag Nanoparticles for Antimicrobial Wound Healing Applications: A Mini Review of the Research Trends
Polymers 2017, 9(1), 21; https://doi.org/10.3390/polym9010021
Received: 9 November 2016 / Revised: 27 December 2016 / Accepted: 4 January 2017 / Published: 9 January 2017
Cited by 13 | PDF Full-text (1003 KB) | HTML Full-text | XML Full-text
Abstract
Chitosan is a natural polymer that has been widely utilized for many purposes in the food, textile, agriculture, water treatment, cosmetic and pharmaceutical industries. Based on its characteristics, including biodegradability, non-toxicity and antimicrobial properties, it has been employed effectively in wound healing applications.
[...] Read more.
Chitosan is a natural polymer that has been widely utilized for many purposes in the food, textile, agriculture, water treatment, cosmetic and pharmaceutical industries. Based on its characteristics, including biodegradability, non-toxicity and antimicrobial properties, it has been employed effectively in wound healing applications. Importantly, however, it is necessary to improve chitosan’s capacities by combination with zinc oxide (ZnO), titanium dioxide (TiO2) and silver (Ag) nanoparticles (NPs). In this review of many of the latest research papers, we take a closer look at the antibacterial effectiveness of chitosan combined with ZnO, TiO2 and Ag NPs and also evaluate the specific wound healing application potentials. Full article
Figures

Graphical abstract

Open AccessReview A Review of Multiscale Computational Methods in Polymeric Materials
Polymers 2017, 9(1), 16; https://doi.org/10.3390/polym9010016
Received: 20 October 2016 / Revised: 7 December 2016 / Accepted: 22 December 2016 / Published: 9 January 2017
Cited by 17 | PDF Full-text (7798 KB) | HTML Full-text | XML Full-text
Abstract
Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale
[...] Read more.
Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Polymer)
Figures

Graphical abstract

Back to Top