Prediction of properties of silica nanoparticle/hydroxyapatite fiber reinforced Bis-GMA/TEGDMA composites using molecular dynamics

Sharma, Sumit; Kumar, Pramod; Chandra, Ram; Setia, Prince

doi:10.1016/j.commatsci.2018.11.016

Cited by 18 publications

(8 citation statements)

References 42 publications

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“…It has been reported that the molecular configuration and intermolecular interaction have important effects on the mechanical hardness of polymer materials . However, the effect of the molecular number on the molecular flexibility has not been deeply explored.…”

Section: Resultsmentioning

confidence: 99%

“…that the molecular configuration and intermolecular interaction have important effects on the mechanical hardness of polymer materials. 43 However, the effect of the molecular number on the molecular flexibility has not been deeply explored. Conceptually, flexibility denotes the ability of a given structure to be deformed as a result of an external perturbation.…”

Section: Radius Of Gyration Analysis It Has Been Reportedmentioning

confidence: 99%

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Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Lian

Qin

et al. 2020

ACS Omega

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Coal as an important fossil energy has been comprehensively studied in terms of its structure, reactivity, and application. However, there are few publications reported about the formation mechanism of coal. In order to explore the molecular mechanism of the formation of the dense medium component (DMC) aggregate, which is extracted from coal, the molecular model of the DMC scaffold (DMC-S) was constructed based on a number of X-ray photoelectron spectroscopy, 13 C NMR, and ultimate analysis. Then, DMC-S was further optimized, and the periodic boundary condition was added for molecular mechanics and molecular dynamics simulation. The DMC-S molecule model with a density of 1.05 g/cm 3 and a different number of unit cells was obtained after the aforementioned experiments and simulations. When the unit cell contained 12 DMC-S molecules, the absolute value of electrostatic energy significantly increased and the peripheral branch chains in DMC-S interlaced with each other, forming a compact aggregate. The density and macrosize calculated values are all slightly lower than the true relative values because the presence of minerals or small molecules was not included in the model construction. Despite some unavoidable defects, the comparison between the simulated and experimental results validates the DMC-S aggregate model and lays a solid foundation for an in-depth study of DMC and its reactivity.

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Section: Resultsmentioning

confidence: 99%

Section: Radius Of Gyration Analysis It Has Been Reportedmentioning

confidence: 99%

Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Lian

Qin

et al. 2020

ACS Omega

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“…The increase in matrix strength and toughness of nanofiber-reinforced composites is mainly due to the reduced diameter and alignment of the nanofibers when compared to inorganic fillers. Under masticatory stress, if a microfracture is initiated in the resin matrix, the nanofibers function as a "bulk", supporting the applied load and dispersing the tension, which keeps the nanofiber intact (Lassila et al 2005;Chen et al 2011;Sharma et al 2019;Velo et al 2019).…”

Section: Introductionmentioning

confidence: 99%

Evaluation of shrinkage and polymerization shrinkage stress in resin composites reinforced by nanofibers – integrative literature review

Velo¹,

Obeid²,

Albergaria³

et al. 2023

JHS

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Even though it is considered a key factor in the clinical failure of the restoration, the shrinkage and polymerization shrinkage stress associated with resin composites reinforced by nanofibers have been little explored. Thus, the present study aimed to carry out an integrative literature review to evaluate the shrinkage and polymerization stress in resin composites reinforced by experimental nanofibers and available in the dental market, allowing support for decisionmaking in clinical practice. The MEDLINE-PubMed, Embase, Web of Science, Scopus, VHL (LILACS, BBO and IBECS), Cochrane, LIVIVO databases were used, without limitations regarding language and year of publication. The inclusion criteria used for the selection of articles were: in vitro studies, with no language restriction, published in the selected databases, with texts available in full and on the subject in studies. It was possible to analyze through this integrative literature review that more studies are needed to evaluate the polymerization shrinkage of resin composites reinforced by nanofibers and the effect of shrinkage stress. In general, the properties change according to the orientation of the fibers, and the short fibers seem to promote a lower rate of polymerization shrinkage.

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“…The results of MD simulation had shown that diffusion coefficient was minimum for pure PVA system and it increases with increase in PAM content and maximum for pure PAM system. Another MD analysis by Sharma et al [23] studied the effect of silica nanoparticles in the Bis-GMA/TEGDMA polymer blend at different compositions. It was seen that as the nanoparticle's weight percentage increased from 0-11%, the decrease in the diffusion coefficient was 46%.…”

Section: Introductionmentioning

confidence: 99%

Dynamic diffusion of water inside graphene-reinforced PU/PTFE coatings: A molecular dynamics approach

Sharma

2023

Phys. Scr.

Self Cite

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Polymers are extensively used in various applications due to their excellent properties. Recently, graphene-based polymer composites have gotten significant attention due to their superior barrier properties to corrosive media. Although there are lots of experimental studies on graphene-based composites, there are very few works available at the atomistic level using molecular dynamics. The present work investigates the role of temperature on the diffusion of water and the effect of graphene-reinforcement in the polyurethane (PU) and polytetrafluoroethylene (PTFE). The results showed an increase in the diffusion at higher temperatures due to an increase in the mobility of polymeric chains at higher temperatures and hence a smooth path for the travel of water molecules. There is a significant decrease in the diffusion of water molecules in the graphene-reinforced systems when compared with neat PU and PTFE systems. The decrement in the diffusion of water in the range of 273K to 350K was around 79-93% for graphene-reinforce PU systems and around 58-62% in the case of graphene-reinforced PTFE systems.

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Prediction of properties of silica nanoparticle/hydroxyapatite fiber reinforced Bis-GMA/TEGDMA composites using molecular dynamics

Cited by 18 publications

References 42 publications

Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Evaluation of shrinkage and polymerization shrinkage stress in resin composites reinforced by nanofibers – integrative literature review

Dynamic diffusion of water inside graphene-reinforced PU/PTFE coatings: A molecular dynamics approach

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