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Author: Gregory C. Rutledge
Publisher: John Wiley & Sons
Published: 1998
Total Pages: 134
ISBN-13: 9783527298013
DOWNLOAD EBOOKDownload or read book Molecular Modeling of Polymers written by Gregory C. Rutledge and published by John Wiley & Sons. This book was released on 1998 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author: Bruce R. Gelin
Publisher: Hanser Gardner Publications
Published: 1994-01-01
Total Pages: 168
ISBN-13: 9781569901250
DOWNLOAD EBOOKThis book provides an introduction to the techniques of molecular modeling and simulation with practical examples.
Download or read book Molecular Modeling of Polymer Structures and Properties written by Bruce R. Gelin and published by Hanser Gardner Publications. This book was released on 1994-01-01 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.
Author: Vassilios Galiatsatos
Publisher: John Wiley & Sons
Published: 2005-02-03
Total Pages: 325
ISBN-13: 0471464813
DOWNLOAD EBOOKAmong the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation
Download or read book Molecular Simulation Methods for Predicting Polymer Properties written by Vassilios Galiatsatos and published by John Wiley & Sons. This book was released on 2005-02-03 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Among the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation
Author: Michael Kotelyanskii
Publisher: CRC Press
Published: 2004-03-15
Total Pages: 900
ISBN-13: 0203021258
DOWNLOAD EBOOKSynthetic 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
Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-15 with total page 900 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Author: Purushottam D. Gujrati
Publisher: John Wiley & Sons
Published: 2010-03-30
Total Pages: 564
ISBN-13: 9783527630264
DOWNLOAD EBOOKFilling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.
Download or read book Modeling and Simulation in Polymers written by Purushottam D. Gujrati and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.
Author: Jean Louis Halary
Publisher: John Wiley & Sons
Published: 2011-04-04
Total Pages: 743
ISBN-13: 0470922885
DOWNLOAD EBOOKAdvanced reviews for Polymer Materials "Molecular modeling of polymers ... is a subject that cannot be found in any other [book] in any appreciable detail. ... [T]he detailed chapters on specific polymer systems is a great idea." — Gregory Odegard, Michigan Technological University "The polymer community needs a text book which can connect the macroscopic mechanics with mesoscopic and molecular aspects of polymer." — Liangbin Li, University of Science and Technology of China This book takes a unique, multi-scale approach to the mechanical properties of polymers, covering both the macroscopic and molecular levels unlike any other book on the market. Based on the authors’ extensive research and writing in the field, Polymer Materials emphasizes the relationships between the chemical structure and the mechanical behavior of polymer materials, providing authoritative guidelines for assessing polymer performance under different conditions and the design of new materials. Key features of this book include: Experimental results on selected examples precede and reinforce the development of theoretical features In-depth discussions of a limited number of polymer systems instead of a brief overview of many Self-contained chapters with a summary of their key points Comprehensive problems and a solutions manual for the different parts of the book Coverage of the basics with an emphasis on polymer dynamics An indispensable resource for polymer scientists and students alike, Polymer Materials is also highly useful for material scientists, engineers, chemists, and physicists in industry and academia.
Download or read book Polymer Materials written by Jean Louis Halary and published by John Wiley & Sons. This book was released on 2011-04-04 with total page 743 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced reviews for Polymer Materials "Molecular modeling of polymers ... is a subject that cannot be found in any other [book] in any appreciable detail. ... [T]he detailed chapters on specific polymer systems is a great idea." — Gregory Odegard, Michigan Technological University "The polymer community needs a text book which can connect the macroscopic mechanics with mesoscopic and molecular aspects of polymer." — Liangbin Li, University of Science and Technology of China This book takes a unique, multi-scale approach to the mechanical properties of polymers, covering both the macroscopic and molecular levels unlike any other book on the market. Based on the authors’ extensive research and writing in the field, Polymer Materials emphasizes the relationships between the chemical structure and the mechanical behavior of polymer materials, providing authoritative guidelines for assessing polymer performance under different conditions and the design of new materials. Key features of this book include: Experimental results on selected examples precede and reinforce the development of theoretical features In-depth discussions of a limited number of polymer systems instead of a brief overview of many Self-contained chapters with a summary of their key points Comprehensive problems and a solutions manual for the different parts of the book Coverage of the basics with an emphasis on polymer dynamics An indispensable resource for polymer scientists and students alike, Polymer Materials is also highly useful for material scientists, engineers, chemists, and physicists in industry and academia.
Author: Derrick B. Callander
Publisher:
Published: 2005
Total Pages:
ISBN-13:
DOWNLOAD EBOOKFree volume and free volume distribution have long been used to explain differences in the gas transport properties of polymeric materials. However, only a few experimental techniques allow a comprehensive evaluation of polymeric void space. Through the use of computer simulations, the free volume was characterized of two polyester systems used for beverage packaging and polynorbornene, a unique polymer with possible applications in both microelectronic fabrication and membrane separations. Delaunay Tessellation was used to calculate the fractional free volume (FFV) of both polyethylene terephthalate (PET) and polyethylene naphthalate (PEN) molecular models. It was hypothesized that differences in the FFV distributions could be used to explain the higher experimental O2 solubility in PEN relative to PET. The analysis showed that there was no statistical difference between the FFV distributions for O2 sized penetrants. Clustering analysis was performed based upon the tetrahedra formed by Delaunay Tessellation to examine the connectivity of free volume pockets. These results show that there is a statistically larger number of small (containing less than 10 tetrahedra/cluster and between 20-30 Å3 in volume) clusters in PEN. It is this difference in small clusters which provides for the 30% higher O2 solubility in PEN. The free volume of a representative high molecular weight amorphous model of Hexafluroalcohol Substituted Polynorbornene (HFA-PNB) was also characterized in to examine the shape of the free volume cavities and to draw correlations with the mean lifetime of ortho-positronium (o-Ps) from Positron Annihilation Lifetime Spectroscopy (PALS). Delaunay Tessellation and clustering analysis indicated that the free volume clusters in high molecular weight HFA-PNB are slightly non-spherical. Correcting lifetimes for the somewhat non-spherical shape of these free volume clusters was insufficient to reproduce experimentally measured positron annihilation lifetimes because the clusters contained many tortuous connections within the clusters. Inclusion of this connectivity information does produce a more accurate estimate of the measured life times. This indicates that the o-Ps does sample many tetrahedra in these static clusters, but does not freely sample every section of these clusters.
Download or read book Molecular Modeling of Polymer Free Volume written by Derrick B. Callander and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Free volume and free volume distribution have long been used to explain differences in the gas transport properties of polymeric materials. However, only a few experimental techniques allow a comprehensive evaluation of polymeric void space. Through the use of computer simulations, the free volume was characterized of two polyester systems used for beverage packaging and polynorbornene, a unique polymer with possible applications in both microelectronic fabrication and membrane separations. Delaunay Tessellation was used to calculate the fractional free volume (FFV) of both polyethylene terephthalate (PET) and polyethylene naphthalate (PEN) molecular models. It was hypothesized that differences in the FFV distributions could be used to explain the higher experimental O2 solubility in PEN relative to PET. The analysis showed that there was no statistical difference between the FFV distributions for O2 sized penetrants. Clustering analysis was performed based upon the tetrahedra formed by Delaunay Tessellation to examine the connectivity of free volume pockets. These results show that there is a statistically larger number of small (containing less than 10 tetrahedra/cluster and between 20-30 Å3 in volume) clusters in PEN. It is this difference in small clusters which provides for the 30% higher O2 solubility in PEN. The free volume of a representative high molecular weight amorphous model of Hexafluroalcohol Substituted Polynorbornene (HFA-PNB) was also characterized in to examine the shape of the free volume cavities and to draw correlations with the mean lifetime of ortho-positronium (o-Ps) from Positron Annihilation Lifetime Spectroscopy (PALS). Delaunay Tessellation and clustering analysis indicated that the free volume clusters in high molecular weight HFA-PNB are slightly non-spherical. Correcting lifetimes for the somewhat non-spherical shape of these free volume clusters was insufficient to reproduce experimentally measured positron annihilation lifetimes because the clusters contained many tortuous connections within the clusters. Inclusion of this connectivity information does produce a more accurate estimate of the measured life times. This indicates that the o-Ps does sample many tetrahedra in these static clusters, but does not freely sample every section of these clusters.
Author: Alan Hinchliffe
Publisher: John Wiley & Sons
Published: 2011-08-17
Total Pages: 369
ISBN-13: 1119964814
DOWNLOAD EBOOKA concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
Download or read book Molecular Modelling for Beginners written by Alan Hinchliffe and published by John Wiley & Sons. This book was released on 2011-08-17 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
Author: Kurt Binder
Publisher: Oxford University Press, USA
Published: 1995
Total Pages: 602
ISBN-13: 0195094387
DOWNLOAD EBOOKTalks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.
Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.
Author: Owen J. Hehmeyer
Publisher:
Published: 2006
Total Pages: 350
ISBN-13: 9780542892394
DOWNLOAD EBOOKGrafted polymers carrying a single charge at the free-ends were studied with MC simulation. The brush height was found to change substantially with the surface charge density. The interaction of the same brush with adsorbing protein was examined with MC and MF. It was found that the brush hinders protein adsorption.
Download or read book Molecular Modeling of Confined Polymers written by Owen J. Hehmeyer and published by . This book was released on 2006 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Grafted polymers carrying a single charge at the free-ends were studied with MC simulation. The brush height was found to change substantially with the surface charge density. The interaction of the same brush with adsorbing protein was examined with MC and MF. It was found that the brush hinders protein adsorption.
