Comparisons Between Integral Equation Theory And Molecular Dynamics Simulations For Atomistic Models Of Polyethylene Liquids
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Comparisons Between Integral Equation Theory And Molecular Dynamics Simulations For Atomistic Models Of Polyethylene Liquids
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Author :
language : en
Publisher:
Release Date : 1999
Comparisons Between Integral Equation Theory And Molecular Dynamics Simulations For Atomistic Models Of Polyethylene Liquids written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.
Molecular dynamics (MD) simulations were performed on dense liquids of polyethylene chains of 24 and 66 united atom CH2 units. A series of models was studied ranging in atomistic detail from coarse-grained, freely-jointed, tangent site chains to realistic, overlapping site models subjected to bond angle restrictions and torsional potentials. These same models were also treated with the self-consistent, polymer reference interaction site model (PRISM) theory. The intramolecular and total structure factors, as well as, the intermolecular radial distribution functions g(r) and direct correlation functions C(r) were obtained from theory and simulation. Angular correlation functions were also simulation obtained from the MD simulations. Comparisons between theory and reveal that PRISM theory works well for computing the intermolecular structure of coarse-grained chain models, but systematically underpredicts the extent of intermolecular packing as more atomistic details are introduced into the model. A consequence of g(r) having insufficient structure is that the theory yields an isothermal compressibility that progressively becomes larger, relative to the simulations, as overlapping the PRISM sites and angular restrictions are introduced into the model. We found that theory could be considerably improved by adding a tail function to C(r) beyond the effective hard core diameter. The range of this tail function was determined by requiring the theory to yield the correct compressibility.
Self Consistent Integral Equation Theory For Polyolefins
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Author :
language : en
Publisher:
Release Date : 2000
Self Consistent Integral Equation Theory For Polyolefins written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with categories.
Multiscale Computational Modeling Of High Pressure Phase Stability Structure And Thermophysical Properties Of Compressible Polyolefin Solutions
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Author : Moeed Shahamat
language : en
Publisher:
Release Date : 2015
Multiscale Computational Modeling Of High Pressure Phase Stability Structure And Thermophysical Properties Of Compressible Polyolefin Solutions written by Moeed Shahamat and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
"The knowledge of high-pressure phase behavior and phase equilibria of polyethylene (PE) in hydrocarbon solutions is an integral part of the process design and manufacturing of PE via solution polymerization. This thesis focuses on the study of fundamental polymer thermodynamics and key mechanisms that govern phase stability in polyolefin solutions via combined thermodynamics-molecular modeling algorithms.Force field-molecular dynamics simulations are utilized to bridge the gap between experimentally observed macro-scale phase separation phenomena and molecular-level details of fundamental studies of macromolecular thermodynamics in polymer-solvent systems. In this context, the main contributions of the present thesis work focus on molecular thermodynamic characterization of the pressure-induced phase separation (PIPS) mechanism and lower critical solution temperature (LCST) fluid phase behavior of PE solution; high-pressure thermodynamic and structural properties of binary and ternary solutions of PE + hexane and PE + hexane + ethylene, respectively; improvement of the computational efficiency and accuracy of the isobaric-isothermal and canonical ensemble simulations; overcoming the practical challenges involved in the implementation of equation of state theories.A fully-atomistic molecular mechanics force field combined with molecular dynamics is implemented to compute solubility parameter, liquid phase density, structure, and internal pressure of HDPE and hexane over a broad range of pressures. Based upon the knowledge of pressure and temperature dependence of solubility parameters the binary interaction parameter is computed to shed light on phase stability predictions in PIPS mechanism and LCST phase behavior. A molecular-level explanation for the change in cohesive properties and structure of PE and hexane upon raising the external pressure is provided. Additionally, a relation is established between cohesive energy density and internal pressure for the solvent and polymer as a function of pressure. A comparison is reported between electrostatic algorithms of switch function and the particle mesh Ewald method, and also the effect of grid spacing on the computational accuracy of electrostatic energy contribution is revealed.This thesis also implements the state of the art molecular modeling methods and equation of state modeling to report on the pressure dependence of binary PE solution density for various polymer compositions, required to solve the phase equilibria and kinetics of compressible polymer solutions. The effect of the cut-off radius of intermolecular potentials on the non-bonded forces and densities of the polymer-solvent mixture with the objective of improving the computational efficiency of molecular dynamics simulations is investigated and an optimized cut-off distance is suggested for high-pressure molecular mechanics modeling of compressible polyolefin solutions. An atomistic-level analysis of the impact of pressure on the structure of PE-solvent mixture is also provided.The isobaric-isothermal molecular dynamics methodology together with the equation of state model is further extended to incorporate ethylene as unreacted monomer in the solution polymerization process for PE production. The inclusion of supercritical ethylene lays the foundation for the analysis of the effect of adding co-solvent on the density of PE + hydrocarbon solvent system and also to elucidate the impact of pressure and temperature upon the ternary PE solution density. Additionally, a significant insight into the exact nature of intermolecular interactions in the binary subsystems of polymer/solvent/co-solvent is presented. Ultimately, an integrated equation of state-molecular simulation algorithm is presented to compute the characteristic parameters involved in the equation of state theory, which eliminates the need for rigorous experimental phase equilibrium data and tedious non-linear fitting of thermodynamic data." --
Reviews In Computational Chemistry Volume 6
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 6 written by Kenny B. Lipkowitz 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 2009-09-22 with Science categories.
Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.
Computational Soft Matter From Synthetic Polymers To Proteins
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Author : Norbert Attig
language : en
Publisher:
Release Date : 2004
Computational Soft Matter From Synthetic Polymers To Proteins written by Norbert Attig and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
Nonequilibrium Molecular Dynamics
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Author : Billy D. Todd
language : en
Publisher: Cambridge University Press
Release Date : 2017-03-10
Nonequilibrium Molecular Dynamics written by Billy D. Todd and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-10 with Science categories.
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Simulation Methods For Polymers
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Author : Michael Kotelyanskii
language : en
Publisher: CRC Press
Release Date : 2004-03-15
Simulation Methods For Polymers written by Michael Kotelyanskii and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-03-15 with Science categories.
Synthetic Lubricants and High-Performance Functional Fluids, Second Edition offers state-of-the-art information on all the major synthetic fluids, describing established products as well as highly promising experimental fluids with commercial potential. This second edition contains chapters on polyinternalolefins, polymer esters, refrigeration lube
Coarse Grained Modeling Of Biomolecules
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Author : Garegin A. Papoian
language : en
Publisher: CRC Press
Release Date : 2017-10-30
Coarse Grained Modeling Of Biomolecules written by Garegin A. Papoian and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-30 with Science categories.
"The chapters in this book survey the progress in simulating biomolecular dynamics.... The images conjured up by this work are not yet universally loved, but are beginning to bring new insights into the study of biological structure and function. The future will decide whether this scientific movement can bring forth its Picasso or Modigliani." –from the Foreword by Peter G. Wolynes, Bullard-Welch Foundation Professor of Science, Rice University This book highlights the state-of-art in coarse-grained modeling of biomolecules, covering both fundamentals as well as various cutting edge applications. Coarse-graining of biomolecules is an area of rapid advances, with numerous new force fields having appeared recently and significant progress made in developing a systematic theory of coarse-graining. The contents start with first fundamental principles based on physics, then survey specific state-of-art coarse-grained force fields of proteins and nucleic acids, and provide examples of exciting biological problems that are at large scale, and hence, only amenable to coarse-grained modeling. Introduces coarse-grained models of proteins and nucleic acids. Showcases applications such as genome packaging in nuclei and understanding ribosome dynamics Gives the physical foundations of coarse-graining Demonstrates use of models for large-scale assemblies in modern studies Garegin A. Papoian is the first Monroe Martin Associate Professor with appointments in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology at the University of Maryland.
Na Ion Batteries
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Author :
language : en
Publisher: John Wiley & Sons
Release Date : 2021-05-11
Na Ion Batteries written by 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 2021-05-11 with Science categories.
This book covers both the fundamental and applied aspects of advanced Na-ion batteries (NIB) which have proven to be a potential challenger to Li-ion batteries. Both the chemistry and design of positive and negative electrode materials are examined. In NIB, the electrolyte is also a crucial part of the batteries and the recent research, showing a possible alternative to classical electrolytes – with the development of ionic liquid-based electrolytes – is also explored. Cycling performance in NIB is also strongly associated with the quality of the electrode-electrolyte interface, where electrolyte degradation takes place; thus, Na-ion Batteries details the recent achievements in furthering knowledge of this interface. Finally, as the ultimate goal is commercialization of this new electrical storage technology, the last chapters are dedicated to the industrial point of view, given by two startup companies, who developed two different NIB chemistries for complementary applications and markets.
Papers Presented At The Meeting
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Author : American Chemical Society. Division of Polymer Chemistry
language : en
Publisher:
Release Date : 1992
Papers Presented At The Meeting written by American Chemical Society. Division of Polymer Chemistry and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992 with Chemistry categories.