Aggregation Behavior of Nano-Silica in Polyvinyl Alcohol/Polyacrylamide Hydrogels Based on Dissipative Particle Dynamics

Wei, Qinghua; Wang, Yanen; Zhang, Yingfeng; Chen, Daniel

doi:10.3390/polym9110611

Cited by 19 publications

(8 citation statements)

References 43 publications

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“…The greater the D s from the time curve, the fiercer the chain movement of the polymer and the weaker the thermal stability of the polymer chains. 71 , 72 Figure 9 a reveals the limiting slopes to decrease in both the model composites relative to the neat SSBR polymer model. Further, the SSBR/TESPT-PIL composite exhibited the lowest slope, indicating the restricted mobility of the SSBR polymer chains.…”

Section: Resultsmentioning

confidence: 99%

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers

Sattar

Patnaik

2020

ACS Omega

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Intermolecular interactions between the constituents of a polymer nanocomposite at the polymer–particle interface strongly affect the segmental mobility of polymer chains, correlated with their glass transition behavior, and are responsible for the improved dynamical viscoelastic properties. In this work, we emphasized on the evolution of characteristic interfaces and their dynamics in silica (SiO 2 NP)-reinforced, solution-polymerized, styrene butadiene rubber (SSBR) composites, whose relative prevalence varied with the phosphonium ionic liquid (PIL) volume fraction, used as an interfacial modifier. The molecular origins of such interfaces were examined through systematic dielectric spectroscopy, molecular dynamics (MD) simulations, and dynamic-mechanical analyses. The PIL facilitated H-bonding, cation−π, surface–phenyl, and van der Waals interfacial interactions between SSBR and SiO 2 NP, thereby regulating the polymer chain dynamics, orientation, and mean-square displacement. Specifically, the mass density profiles from MD simulations revealed the dynamic gradient of polymer chains in the interfacial region as a function of radial distance from the center of mass of the SiO 2 NP surface. The results showed a structuring effect to result in well-resolved density peaks at specific radial distances with the tangential orientation of styrene monomers in the vicinity of the SiO 2 NP surface. These domino effects highlighted strong interfacial interactions to have an indispensable effect on the viscoelastic performance and thermal motion of SSBR molecular chains, leading to a higher glass transition temperature ( T g ) by ∼15 K, validating the experimental data. More importantly, our results gave new insights into the fundamental understanding of the fact that the strength of intermolecular interactions induced by PIL at the polymer–particle interface is the key to control the α-relaxation dynamics and T g optimization, desired for specific applications.

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Section: Resultsmentioning

confidence: 99%

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers

Sattar

Patnaik

2020

ACS Omega

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“…Because the mean contour length of ineffective chains 8.8 ± 0.7r 0 is much lower than the effective network chains 288.7 ± 10.5r 0 , the length fraction of effective chains is 92.9 ± 0.9% though the number fraction is 28.5 ± 1.7%. Such high mean contour length leads to compliant effective network with the chain conformation more winding than other full-atom models (Tönsing and Oldiges, 2001;Oldiges and Tönsing, 2002;Wu et al, 2009;Mathesan et al, 2016;Xu et al, 2016;An et al, 2019;Hou et al, 2019) and coarsegrain models (Nawaz and Carbone, 2014;Wei et al, 2017;Xing et al, 2019) of PAAm hydrogels. This mean contour length is very close to that estimated by N AAm : 2N MBAA =271 from precursor ratio.…”

Section: Model Validationmentioning

confidence: 98%

“…where C is the bond coefficient. A soft bond coefficient 4.0 (Rao et al, 2014;Wei et al, 2017) is used in the crosslinking simulations, while C = 116, 000 is adopted in tension simulations to match the real ratio of C-C bond strength to the heat fluctuation. r 0 is the equilibrium bond length between two polymer beads.…”

Section: Governing Equation Of Dpd Simulationsmentioning

confidence: 99%

“…For different types of beads, Groot (Groot and Warren, 1997;Groot and Rabone, 2001) suggest the repulsive coefficient a ij is linearly related to the Flory-Huggins parameters χ ij with a ij = a ii + 3.27kTχ ij , where the χ ij characterizes the mixture energy needed to form an equilibrium interaction between two clusters. We assume the monomer beads and crosslinker beads are the same type of beads denoted as polymer beads, and we take the repulsive coefficient χ ij = 0.57 between polymer beads with water beads (Wei et al, 2017).…”

Section: Coarse-grainingmentioning

confidence: 99%

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Study on Large Deformation Behavior of Polyacrylamide Hydrogel Using Dissipative Particle Dynamics

Lei

2020

Front. Chem.

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Meso-scale models for hydrogels are crucial to bridge the conformation change of polymer chains in micro-scale to the bulk deformation of hydrogel in macro-scale. In this study, we construct coarse-grain bead-spring models for polyacrylamide (PAAm) hydrogel and investigate the large deformation and fracture behavior by using Dissipative Particle Dynamics (DPD) to simulate the crosslinking process. The crosslinking simulations show that sufficiently large diffusion length of polymer beads is necessary for the formation of effective polymer. The constructed models show the reproducible realistic structure of PAAm hydrogel network, predict the reasonable crosslinking limit of water content and prove to be sufficiently large for statistical averaging. Incompressible uniaxial tension tests are performed in three different loading rates. From the nominal stress-stretch curves, it demonstrated that both the hyperelasticity and the viscoelasticity in our PAAm hydrogel models are reflected. The scattered large deformation behaviors of three PAAm hydrogel models with the same water content indicate that the mesoscale conformation of polymer network dominates the mechanical behavior in large stretch. This is because the effective chains with different initial length ratio stretch to straight at different time. We further propose a stretch criterion to measure the fracture stretch of PAAm hydrogel using the fracture stretch of CC bonds. Using the stretch criterion, specific upper and lower limits of the fracture stretch are given for each PAAm hydrogel model. These ranges of fracture stretch agree quite well with experimental results. The study shows that our coarse-grain PAAm hydrogel models can be applied to numerous single network hydrogel systems.

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“…To achieve bioactive functionalities, organic/inorganic nanocomposite hydrogels have been combined with hydroxyapatite, bioglass, and silica as inorganic reinforcements . However, most nanoparticles easily agglomerate and are difficult to disperse in the polymeric matrix, leading to loss of structural uniformity and mechanical strength . The sol–gel process is considered a versatile tool to produce inorganic materials with well‐organized and controllable microstructures at low temperature .…”

mentioning

confidence: 99%

Strategy for Preparing Mechanically Strong Hyaluronic Acid–Silica Nanohybrid Hydrogels via In Situ Sol–Gel Process

Lee

Kim

Hwang

et al. 2018

Macro Materials & Eng

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A hybridization method to prepare a hyaluronic acid (HA)‐based nanohybrid hydrogel is proposed that introduces an additional inorganic silica network via an in situ sol–gel process. HA hydrogels have been extensively studied because of their excellent biocompatibility and biological functions; however, their poor mechanical strength hinders their use in tissue engineering applications. In the present work, the sol–gel technique is employed to achieve the formation of a structurally organized silica network in the HA hydrogel matrix rather than mixing of discrete particles with the HA polymer matrix. Importantly, the silica densification process results in significant enhancement of the mechanical properties. In addition, the nanohybrid hydrogels exhibit great degradation resistance and bioactivity on both fibroblast and pre‐osteoblast cells. Moreover, the physical characteristics and biological properties can be modulated by varying the silica content; these materials thus show great potential for a wide range of applications for soft and hard tissues.

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Aggregation Behavior of Nano-Silica in Polyvinyl Alcohol/Polyacrylamide Hydrogels Based on Dissipative Particle Dynamics

Cited by 19 publications

References 43 publications

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers

Study on Large Deformation Behavior of Polyacrylamide Hydrogel Using Dissipative Particle Dynamics

Strategy for Preparing Mechanically Strong Hyaluronic Acid–Silica Nanohybrid Hydrogels via In Situ Sol–Gel Process

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Aggregation Behavior of Nano-Silica in Polyvinyl Alcohol/Polyacrylamide Hydrogels Based on Dissipative Particle Dynamics

Cited by 19 publications

References 43 publications

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO2-PIL Elastomers

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO2-PIL Elastomers

Study on Large Deformation Behavior of Polyacrylamide Hydrogel Using Dissipative Particle Dynamics

Strategy for Preparing Mechanically Strong Hyaluronic Acid–Silica Nanohybrid Hydrogels via In Situ Sol–Gel Process

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Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers

Role of Interface Structure and Chain Dynamics on the Diverging Glass Transition Behavior of SSBR-SiO₂-PIL Elastomers