Exploring the Structure and Polymer Dynamics at Various Interaction Scales

Topic Information

Dear Colleagues,

Exploring structural tailoring and polymer dynamics at various interaction scales has been one of the key directions impacted by recent theoretical and experimental research and has influenced various industries, with applications ranging from the medical to the space-related. Reaching such a wide range of applications is possible, given the large assortment of available stoichiometries with specific morphological structures which define a plethora of physical properties. Promising solutions involve the development of new biodegradable polymers manufactured using low-cost techniques. Recent developments in the manufacturing of a wide range of both synthetic and biopolymer architectures have highlighted the need to better understand the complex dynamical interplay of individual components. Extensive theoretical work, based on differentiable physics, has been employed to study polymer dynamics in various enviroments and non-equilibrium conditions (non-linear flow, the pressence of to external stimuli, fields, active environments). By defining new theoretical models based on fractional calculus, we expand the notion of dimension management to describe diffusion in dense objects, dynamics in polymeric networks, and kinetics in viscoelastic media etc. This Special Issue aims to attract novel and exciting experimental and theoretical research into polymer dynamics, with an ultimate intention of tailoring physical and chemical polymer properties. Highly qualitative contributions and reviews are welcome.

Prof. Dr. Maricel Agop
Dr. Stefan-Andrei Irimiciuc
Dr. Luminita Marin
Topic Editors

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Macromol macromol	-	-	2021	34.7 Days	CHF 1000
Materials materials	3.4	5.2	2008	13.9 Days	CHF 2600
Nanomaterials nanomaterials	5.3	7.4	2010	13.6 Days	CHF 2900
Polymers polymers	5.0	6.6	2009	13.7 Days	CHF 2700

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All Macromol Materials Nanomaterials Polymers

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Open AccessArticle

Molecular Dynamics Calculations for the Temperature Response of Poly(alkylated tri(ethylene oxide)isocyanate) Aqueous Solution

by Shunsuke Mizutani, Shunya Kita, Naoya Sakai, Takuya Yamamoto, Andrej Koleżyński, Toyoji Kakuchi and Shin-ichiro Sato

Macromol 2023, 3(3), 653-664; https://doi.org/10.3390/macromol3030036 - 08 Sep 2023

Cited by 1 | Viewed by 776

Abstract

Aqueous solutions of conventional temperature-responsive amphiphilic polymers undergo a coil–globule conformational transition around the lower critical solution temperature (LCST) that causes the polymer surfaces to become hydrophobic and the polymers to aggregate together. Isocyanate polymers with alkylated oligo(ethylene oxide) side chains are expected [...] Read more.

Aqueous solutions of conventional temperature-responsive amphiphilic polymers undergo a coil–globule conformational transition around the lower critical solution temperature (LCST) that causes the polymer surfaces to become hydrophobic and the polymers to aggregate together. Isocyanate polymers with alkylated oligo(ethylene oxide) side chains are expected to have rigid main chains and, thus, do not undergo the coil–globule structural transition, but they have recently been reported to exhibit temperature-responsive properties. In this study, molecular dynamics was used to calculate the agglomeration tendencies of two chains of poly(alkylated tri(ethylene oxide)isocyanate) (PRTEOIC, where R = methyl (Me) or ethyl (Et)) in aqueous solution to elucidate the LCST phenomenon in the absence of coil–globule conformational transition. Our MD simulations showed that aggregation also occurs in rod polymers. Furthermore, we found that both (PMeTEOIC)₂ and (PEtTEOIC)₂ showed parallel agglomeration of the two molecular chains with increasing temperature, but only (PMeTEOIC)₂ showed a metastable T-shaped agglomeration in the middle temperature range. The crossing-point temperature (T_CRP) at which the density of the first hydrophobic hydration shell around the sidechain alkyl group equals the bulk water density is a useful indicator for predicting the LCST of rod polymers with dense side chains terminated by alkyl groups. Full article

(This article belongs to the Topic Exploring the Structure and Polymer Dynamics at Various Interaction Scales)

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18 pages, 4777 KiB  

Open AccessArticle

Non-Isothermal Crystallization Kinetics of Poly (ɛ-Caprolactone) (PCL) and MgO Incorporated PCL Nanofibers

by Daisaku Gicheha, Aicha Noura Cisse, Ariful Bhuiyan and Nabila Shamim

Polymers 2023, 15(14), 3013; https://doi.org/10.3390/polym15143013 - 12 Jul 2023

Viewed by 899

Abstract

The study delves into the kinetics of non-isothermal crystallization of Poly (ɛ-caprolactone) (PCL) and MgO-incorporated PCL nanofibers with varying cooling rates. Differential Scanning Calorimetry (DSC-3) was used to acquire crystallization information and investigate the kinetics behavior of the two types of nanofibers under [...] Read more.

The study delves into the kinetics of non-isothermal crystallization of Poly (ɛ-caprolactone) (PCL) and MgO-incorporated PCL nanofibers with varying cooling rates. Differential Scanning Calorimetry (DSC-3) was used to acquire crystallization information and investigate the kinetics behavior of the two types of nanofibers under different cooling rates ranging from 0.5–5 K/min. The results show that the crystallization rate decreases at higher crystallization temperatures. Furthermore, the parameters of non-isothermal crystallization kinetics were investigated via several mathematical models, including Jeziorny and Mo’s models. Mo’s approach was suitable to describe the nanofibers’ overall non-isothermal crystallization process. In addition, the Kissinger and Friedman methods were used to calculate the activation energy of bulk-PCL, PCL, and MgO-PCL nanofibers. The result showed that the activation energy of bulk-PCL was comparatively lower than that of nanofibers. The investigation of the kinetics of crystallization plays a crucial role in optimizing manufacturing processes and enhancing the overall performance of nanofibers. Full article

(This article belongs to the Topic Exploring the Structure and Polymer Dynamics at Various Interaction Scales)

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