Understanding Viscosity Modifiers Using Molecular Dynamics Simulations

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Understanding Viscosity Modifiers Using Molecular Dynamics Simulations

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Author : Michelle Len
language : en
Publisher:
Release Date : 2020

Understanding Viscosity Modifiers Using Molecular Dynamics Simulations written by Michelle Len and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with categories.

Viscosity modifiers (VMs) are high molecular weight polymers whose functionality is derived from their thickening efficiency, viscosity-temperature relationship, and shear stability. There are now many different additive chemistries and architectures available, all of which have advantages and disadvantages, and affect solution viscosity through different mechanisms. Understanding these mechanisms and how they impart additive function is critical to the development of new viscosity modifiers that enable lubricants to function more efficiently over a wide range of temperatures. The goal of this dissertation is to investigate the mechanisms underlying commonly used VMs using molecular dynamics (MD) simulations. We first investigated the effect of linear styrene-butadiene polymer structure on the temperature-viscosity behavior of model polymer-base oil solutions. Three different styrene-butadiene polymer configurations were constructed with alternating, random, and block monomer order in a dodecane solvent. Mechanisms underlying this polymer's function were explored by quantifying the coil size and intramolecular interactions. The results indicated that the block styrene-butadiene configuration enabled the formation of small coils with more intramolecular interactions, resulting in the least change in viscosity with temperature, thereby demonstrating a characteristic of a good VM. Next, we studied the effect of polyisobutylene (PIB) on the viscosity of a polyalphaolefin base oil. The mechanisms by which the PIB increased viscosity were explored using the simulations. The results showed that coil size and polymer association did not contribute to solution viscosity. While the results showed that coil size and polymer association did not contribute to solution viscosity, measurements of solvent orientation close to the polymer additive suggested that modification of the solvent by the polymer contributes to viscosity enhancement. Lastly, we investigated hydrocarbon and polymethacrylate comb polymer configurations where the hydrocarbon arms were in different locations on the polymer backbone, and found that association mechanisms may be the underlying mechanism for the observed differences in solution viscosity and performance. In general, the need for optimized VMs will continue to become more important as lubricants are asked to provide better performance under a wider range of operating conditions. This work uses a series of new simulation tools that can study the polymer properties of commonly used VMs through molecular dynamics simulations. Characterizing VMs on the molecular scale is an approach that can provide an understanding of how VMs function and ultimately enable the design of optimized VM polymers.

Investigation Of Dense Fluid Viscosity By Molecular Dynamics Simulation Of Hard Spheres

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Author : Jeffrey R. Swanson
language : en
Publisher:
Release Date : 1989

Investigation Of Dense Fluid Viscosity By Molecular Dynamics Simulation Of Hard Spheres written by Jeffrey R. Swanson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Fluids categories.

Molecular Dynamics Simulation Of Viscosity

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Author : Norman G. Fuller
language : en
Publisher:
Release Date : 1998

Molecular Dynamics Simulation Of Viscosity written by Norman G. Fuller and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Molecular dynamics categories.

Molecular Simulation Of Fluids

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Author : Richard J. Sadus
language : en
Publisher: Elsevier
Release Date : 2002-05-17

Molecular Simulation Of Fluids written by Richard J. Sadus and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-05-17 with Computers categories.

The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.

Prediction Of Fluid Viscosity Through Transient Molecular Dynamic Simulations

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Author : Jason Christopher Thomas
language : en
Publisher:
Release Date : 2009

Prediction Of Fluid Viscosity Through Transient Molecular Dynamic Simulations written by Jason Christopher Thomas and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with Electronic dissertations categories.

A novel method of calculating viscosity from molecular dynamics simulations is developed, benchmarked, and tested. The technique is a transient method which has the potential to reduce CPU requirements for many conditions. An initial sinusoidal velocity profile is overlaid upon the peculiar velocities of the individual molecules in an equilibrated simulation. The transient relaxation of this initial velocity profile is then compared to the corresponding analytical solution of the momentum equation by adjusting the viscosity-related parameters in the constitutive equation that relate the shear rate to the stress tensor.

Molecular Dynamics

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Author : Lichang Wang
language : en
Publisher: BoD – Books on Demand
Release Date : 2012-04-11

Molecular Dynamics written by Lichang Wang and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-04-11 with Computers categories.

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines

The Liquid State

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Author : David M. Heyes
language : en
Publisher: John Wiley & Sons
Release Date : 1998

The Liquid State written by David M. Heyes and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.

Topics covered include basic theory, procedural aspects of implementation of basic equations on the computer and a review of recent applications in emerging areas of research.

Using Molecular Dynamics Simulations To Understand Receoptor Complex Communication And Signaling

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Author : Hannah Margaret Hoag
language : en
Publisher:
Release Date : 2018

Using Molecular Dynamics Simulations To Understand Receoptor Complex Communication And Signaling written by Hannah Margaret Hoag and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Chemistry categories.

Molecular Dynamics

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Author : Lichang Wang
language : en
Publisher: IntechOpen
Release Date : 2012-04-11

Molecular Dynamics written by Lichang Wang and has been published by IntechOpen this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-04-11 with Computers categories.

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines

Molecular Dynamics Simulation

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Author : J. M. Haile
language : en
Publisher: Wiley-Interscience
Release Date : 1992-06-05

Molecular Dynamics Simulation written by J. M. Haile and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992-06-05 with Technology & Engineering categories.

"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes