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An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering.

Record Type:	Language materials, manuscript : Monograph/item
Title/Author:	An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering./
Author:	Sharma, Anurag.
Description:	1 online resource (224 pages)
Notes:	Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
Subject:	Materials science. -
Online resource:	click for full text (PQDT)
ISBN:	9781369819915

An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering.
Sharma, Anurag.

An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering. - 1 online resource (224 pages)

Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.

Thesis (Ph.D.)--North Dakota State University, 2017.

Includes bibliographical references

A multiscale in silico approach to design polymer nanocomposites and scaffolds for bone tissue engineering applications is described in this study. This study focuses on the role of biomaterials design and selection, structural integrity and mechanical properties evolution during degradation and tissue regeneration in the successful design of polymer nanocomposite scaffolds. Polymer nanocomposite scaffolds are synthesized using aminoacid modified montmorillonite nanoclay with biomineralized hydroxyapatite and polycaprolactone (PCL/in situ HAPclay). Representative molecular models of polymer nanocomposite system are systematically developed using molecular dynamics (MD) technique and successfully validated using material characterization techniques. The constant force steered molecular dynamics (fSMD) simulation results indicate a two-phase nanomechanical behavior of the polymer nanocomposite. The MD and fSMD simulations results provide quantitative contributions of molecular interactions between different constituents of representative models and their effect on nanomechanical responses of nanoclay based polymer nanocomposite system. A finite element (FE) model of PCL/in situ HAPclay scaffold is built using micro-computed tomography images and bridging the nanomechanical properties obtained from fSMD simulations into the FE model. A new reduction factor, K is introduced into modeling results to consider the effect of wall porosity of the polymer scaffold. The effect of accelerated degradation under alkaline conditions and human osteoblast cells culture on the evolution of mechanical properties of scaffolds are studied and the damage mechanics based analytical models are developed. Finally, the novel multiscale models are developed that incorporate the complex molecular and microstructural properties, mechanical properties at nanoscale and structural levels and mechanical properties evolution during degradation and tissue formation in the polymer nanocomposite scaffold. Overall, this study provides a leap into methodologies for in silico design of biomaterials for bone tissue engineering applications.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018

Mode of access: World Wide Web

ISBN: 9781369819915Subjects--Topical Terms:

557839
Materials science.
Index Terms--Genre/Form:

554714
Electronic books.

An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering.
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245 1 3 $a An Insilico Design of Nanoclay Based Nanocomposites and Scaffolds in Bone Tissue Engineering.
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300 $a 1 online resource (224 pages)
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500 $a Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
500 $a Advisers: Dinesh R. Katti; Kalpana S. Katti.
502 $a Thesis (Ph.D.)--North Dakota State University, 2017.
504 $a Includes bibliographical references
520 $a A multiscale in silico approach to design polymer nanocomposites and scaffolds for bone tissue engineering applications is described in this study. This study focuses on the role of biomaterials design and selection, structural integrity and mechanical properties evolution during degradation and tissue regeneration in the successful design of polymer nanocomposite scaffolds. Polymer nanocomposite scaffolds are synthesized using aminoacid modified montmorillonite nanoclay with biomineralized hydroxyapatite and polycaprolactone (PCL/in situ HAPclay). Representative molecular models of polymer nanocomposite system are systematically developed using molecular dynamics (MD) technique and successfully validated using material characterization techniques. The constant force steered molecular dynamics (fSMD) simulation results indicate a two-phase nanomechanical behavior of the polymer nanocomposite. The MD and fSMD simulations results provide quantitative contributions of molecular interactions between different constituents of representative models and their effect on nanomechanical responses of nanoclay based polymer nanocomposite system. A finite element (FE) model of PCL/in situ HAPclay scaffold is built using micro-computed tomography images and bridging the nanomechanical properties obtained from fSMD simulations into the FE model. A new reduction factor, K is introduced into modeling results to consider the effect of wall porosity of the polymer scaffold. The effect of accelerated degradation under alkaline conditions and human osteoblast cells culture on the evolution of mechanical properties of scaffolds are studied and the damage mechanics based analytical models are developed. Finally, the novel multiscale models are developed that incorporate the complex molecular and microstructural properties, mechanical properties at nanoscale and structural levels and mechanical properties evolution during degradation and tissue formation in the polymer nanocomposite scaffold. Overall, this study provides a leap into methodologies for in silico design of biomaterials for bone tissue engineering applications.
520 $a Furthermore, as a part of this work, a molecular dynamics study of rice DNA in the presence of single walled carbon nanotube is carried out to understand the role played by molecular interactions in the conformation changes of rice DNA. The simulations results showed wrapping of DNA onto SWCNT, breaking and forming of hydrogen bonds due to unzipping of Watson--Crick (WC) nucleobase pairs and forming of new non-WC nucleobase pairs in DNA.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2018
538 $a Mode of access: World Wide Web
650 4 $a Materials science. $3 557839
650 4 $a Nanotechnology. $3 557660
655 7 $a Electronic books. $2 local $3 554714
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690 $a 0652
710 2 $a ProQuest Information and Learning Co. $3 1178819
710 2 $a North Dakota State University. $b Materials and Nanotechnology. $3 1187119
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10244292 $z click for full text (PQDT)