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Mesoscale Modeling of Polymer Gels a...

State University of New York at Binghamton., Mechanical Engineering.

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Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites./
Author:	Chen, Shensheng.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	154 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-10, Section: B.
Contained By:	Dissertations Abstracts International82-10B.
Subject:	Mechanical engineering. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28258811
ISBN:	9798597075815

Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites.
Chen, Shensheng.

Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 154 p.

Source: Dissertations Abstracts International, Volume: 82-10, Section: B.

Thesis (Ph.D.)--State University of New York at Binghamton, 2020.

This item must not be sold to any third party vendors.

Polymer gels and polymer nanocomposites are two important classes of soft materials that have been extensively studied in recent years for their immense potential in a broad range of biological and engineering applications. For example, hydrogels formed by biocompatible polymers have been widely used as drug delivery vehicles or wound dressings, and stimuli-responsive gels have enabled smart materials and soft robots. Polymer nanocomposites, on the other hand, introduce nanoparticles into polymer matrices and yield composite materials with unique properties and functions, which are critical for various applications. The application ability relies on the specific properties of these materials, such as the solubility among the polymers, solvents and nanoparticles, inter-particle interactions, and polymer-nanoparticle microstructures. Understanding the detailed dynamics of polymers and nanoparticles and developing ability to control the microstructure helps the scientific community to better utilize these polymeric materials. However, polymer gels and polymer nanocomposites have complex interfaces between mixed state of matters including liquid and solid and intricate interactions among multiple components including polymers, solvents, and nanoparticles, which hinder our understanding of such systems. On molecular levels, computer simulations are ideal tools to uncover the detailed physics of these multiphase, multicomponent systems. In this dissertation, computational methods in the framework of dissipative particle dynamics are employed to study polymer gels and polymer nanocomposites.For polymer gels, we first develop a computational efficient simulation ensemble to study the swelling dynamics of macroscopic hydrogels, in which we prove the swelling is governed by the balance of osmotic pressure and network elasticity. We then shift the focus to the interactions between thermoresponsive microgels, in which we develop a theoretical model based on the simulation data that unifies the interactions across volume phase transition temperatures.For polymer nanocomposites, we first investigate the influence of nanoparticles on the mixing behavior of incompatible hydrophilic and hydrophobic polymers in aqueous solvents, with particular interest in the role of particle thermodynamics. The analysis reveals that the mixing is driven by a significant entropic gain of small nanoparticles being well dispersed in the aqueous solvent at high-volume fractions. This finding uncovers an entropy-driven mixing mechanism for the synthesis of nanocomposite bi-component hydrogels. We then explore how polymer chain conformation can direct the nanoparticle assembly in the formation of polymer nanocomposite films.

ISBN: 9798597075815Subjects--Topical Terms:

649730
Mechanical engineering.
Subjects--Index Terms:

Dissipative particle dynamics

Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites.
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300 $a 154 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-10, Section: B.
500 $a Advisor: Yong, Xin.
502 $a Thesis (Ph.D.)--State University of New York at Binghamton, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a Polymer gels and polymer nanocomposites are two important classes of soft materials that have been extensively studied in recent years for their immense potential in a broad range of biological and engineering applications. For example, hydrogels formed by biocompatible polymers have been widely used as drug delivery vehicles or wound dressings, and stimuli-responsive gels have enabled smart materials and soft robots. Polymer nanocomposites, on the other hand, introduce nanoparticles into polymer matrices and yield composite materials with unique properties and functions, which are critical for various applications. The application ability relies on the specific properties of these materials, such as the solubility among the polymers, solvents and nanoparticles, inter-particle interactions, and polymer-nanoparticle microstructures. Understanding the detailed dynamics of polymers and nanoparticles and developing ability to control the microstructure helps the scientific community to better utilize these polymeric materials. However, polymer gels and polymer nanocomposites have complex interfaces between mixed state of matters including liquid and solid and intricate interactions among multiple components including polymers, solvents, and nanoparticles, which hinder our understanding of such systems. On molecular levels, computer simulations are ideal tools to uncover the detailed physics of these multiphase, multicomponent systems. In this dissertation, computational methods in the framework of dissipative particle dynamics are employed to study polymer gels and polymer nanocomposites.For polymer gels, we first develop a computational efficient simulation ensemble to study the swelling dynamics of macroscopic hydrogels, in which we prove the swelling is governed by the balance of osmotic pressure and network elasticity. We then shift the focus to the interactions between thermoresponsive microgels, in which we develop a theoretical model based on the simulation data that unifies the interactions across volume phase transition temperatures.For polymer nanocomposites, we first investigate the influence of nanoparticles on the mixing behavior of incompatible hydrophilic and hydrophobic polymers in aqueous solvents, with particular interest in the role of particle thermodynamics. The analysis reveals that the mixing is driven by a significant entropic gain of small nanoparticles being well dispersed in the aqueous solvent at high-volume fractions. This finding uncovers an entropy-driven mixing mechanism for the synthesis of nanocomposite bi-component hydrogels. We then explore how polymer chain conformation can direct the nanoparticle assembly in the formation of polymer nanocomposite films.
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653 $a Nanoparticle
653 $a Polymer
653 $a Soft matter
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710 2 $a State University of New York at Binghamton. $b Mechanical Engineering. $3 1035655
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