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Understanding the Mechanical Behavior of Polymers Using Molecular Dynamics Simulation.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Understanding the Mechanical Behavior of Polymers Using Molecular Dynamics Simulation.
Author:	Obi, Mc-Anthony Chiagoziem.
Published:	Ann Arbor : ProQuest Dissertations & Theses, 2021
Description:	86 p.
Notes:	Source: Masters Abstracts International, Volume: 83-01.
Notes:	Advisor: Hossain, Mohammad Motaher.
Contained By:	Masters Abstracts International83-01.
Subject:	Mechanical engineering.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28497057
ISBN:	9798516068317

Understanding the Mechanical Behavior of Polymers Using Molecular Dynamics Simulation.
Obi, Mc-Anthony Chiagoziem.

Understanding the Mechanical Behavior of Polymers Using Molecular Dynamics Simulation. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 86 p.

Source: Masters Abstracts International, Volume: 83-01.

Thesis (M.S.)--Texas A&M University - Kingsville, 2021.

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

Atomistic simulations, also known as molecular dynamics simulations, can give significant insights on the relationships between structure and properties, which can be used for the creation of new polymer-based materials. Molecular dynamics simulation is mainly used to analyze atomic and molecular movements within a system. This simulation mimics real life atomic and molecular interactions by assuming a given potential energy function. This energy function enables calculating the force experienced by any atom with respect to the position of other atoms. The trajectories of these atoms are determined using Newton’s equations of motion. The values obtained from the atomic force and motion can be used to estimate the mechanical properties of the system. In this study, mechanical responses of polymers under various loading scenarios were captured using molecular dynamics simulation for in-depth understanding of the structure-properties relationships. A classical molecular dynamics simulation software, large-scale atomic/molecular massively parallel simulator (LAMMPS) was used for the modeling purpose. The MD simulation framework used in the study was validated using the experimental data obtained from the literature. According to the MD simulation findings, Young’s modulus and yield strength of polyethylene depend on the molecular weight. Furthermore, the simulation was able to capture the temperature- and pressure-dependent mechanical responses of polyethylene. The.

ISBN: 9798516068317Subjects--Topical Terms:

190348
Mechanical engineering.
Subjects--Index Terms:

Molecular dynamics simulations

Understanding the Mechanical Behavior of Polymers Using Molecular Dynamics Simulation.
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260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2021
300 $a 86 p.
500 $a Source: Masters Abstracts International, Volume: 83-01.
500 $a Advisor: Hossain, Mohammad Motaher.
502 $a Thesis (M.S.)--Texas A&M University - Kingsville, 2021.
506 $a This item must not be sold to any third party vendors.
520 $a Atomistic simulations, also known as molecular dynamics simulations, can give significant insights on the relationships between structure and properties, which can be used for the creation of new polymer-based materials. Molecular dynamics simulation is mainly used to analyze atomic and molecular movements within a system. This simulation mimics real life atomic and molecular interactions by assuming a given potential energy function. This energy function enables calculating the force experienced by any atom with respect to the position of other atoms. The trajectories of these atoms are determined using Newton’s equations of motion. The values obtained from the atomic force and motion can be used to estimate the mechanical properties of the system. In this study, mechanical responses of polymers under various loading scenarios were captured using molecular dynamics simulation for in-depth understanding of the structure-properties relationships. A classical molecular dynamics simulation software, large-scale atomic/molecular massively parallel simulator (LAMMPS) was used for the modeling purpose. The MD simulation framework used in the study was validated using the experimental data obtained from the literature. According to the MD simulation findings, Young’s modulus and yield strength of polyethylene depend on the molecular weight. Furthermore, the simulation was able to capture the temperature- and pressure-dependent mechanical responses of polyethylene. The.
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653 $a Structure-properties relationships
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