Concepts and Nomenclature Chapter 1
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Chemical Representation Biovia Databases 9.5
CHEMICAL REPRESENTATION BIOVIA DATABASES 9.5 Copyright Notice ©2015 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval. Acknowledgments and References To print photographs or files of computational results (figures and/or data) obtained using BIOVIA software, acknowledge the source in an appropriate format. BIOVIA may grant permission to republish or reprint its copyrighted materials. Requests should be submitted to BIOVIA Support, either through electronic mail to [email protected], or in writing to: BIOVIA Support 5005 Wateridge Vista Drive, San Diego, CA 92121 USA No-Structures 28 Contents Chapter 2: Reaction Representation 29 Introduction 29 Overview 1 Reaction Mapping 29 Audience for this Guide 1 Mapping Reactions Automatically 30 Prerequisite knowledge 1 Mapping Reactions Manually 31 Related BIOVIA Documentation 1 Stereoconfiguration Atom Properties in Chapter 1: Molecule Representation 3 Mapped Reactions 32 Substances, structures and fragments 3 Properties of Bonds in Mapped Reactions 32 The BIOVIA Periodic Table 3 Simple Bond Properties 32 Atom Properties 3 Combined Bond Properties 33 Charges, Radicals and Isotopes -
Polymer Dynamics
Polymer Dynamics 2017 School on Soft Matters and Biophysics Instructor: Alexei P. Sokolov, e-mail: [email protected] Text: Instructor's notes with supplemental reading from current texts and journal articles. Please, have the notes printed out before each lecture. Books (optional): M.Doi, S.F.Edwards, “The Theory of Polymer Dynamics”. Y.Grosberg, A.Khokhlov, “Statistical Physics of Macromolecules”. J.Higgins, H.Benoit, “Polymers and Neutron Scattering”. 1 Course Content: I. Introduction II. Experimental methods for analysis of molecular motions III. Vibrations IV. Fast and Secondary Relaxations V. Segmental Dynamics and Glass Transition VI. Chain Dynamics and Viscoelastic Properties VII. Rubber Elasticity VIII. Concluding Remarks 2 INTRODUCTION Polymers are actively used in many technologies Traditional technologies: Even better perspectives for use in novel technologies: Example: Light-weight materials Boeing-787 “Dreamliner” 80% by volume is plastic Materials for energy generation Example: polymer solar cells Materials for energy storage Example: Polymer-based Li battery Polymers have huge potential for applications in Bio-medical field “Smart” materials, stimuli-responsive, self-healing … 3 Polymers Polymers are long molecules They are constructed by covalently bonded structural units – monomers Main difference between properties of small molecules and polymers is related to the chain connectivity Advantages of Polymeric Based Materials: Easy processing, relatively cheap manufacturing Light weight (contain mostly light elements like C, H, O) Unique viscoelastic properties (e.g. rubber elasticity) Extremely broad tunability of macroscopic properties 4 Definitions o Monomer – repeat unit, structural block of the polymer chain o Oligomer – short chains, ~ 3-10 monomers o Polymers – long chains, usually hundreds of monomers o Degree of polymerization – number of monomers in the polymer chain Molecular weight: Weight of the molecule M [g/mol]. -
Biodegradable Polymeric Biomaterials in Different Forms for Long-Acting
University of Tennessee Health Science Center UTHSC Digital Commons Theses and Dissertations (ETD) College of Graduate Health Sciences 5-2017 Biodegradable Polymeric Biomaterials in Different Forms for Long-acting Contraception and Drug Delivery to the Eye and Brain Dileep Reddy Janagam University of Tennessee Health Science Center Follow this and additional works at: https://dc.uthsc.edu/dissertations Part of the Pharmaceutics and Drug Design Commons Recommended Citation Janagam, Dileep Reddy (http://orcid.org/0000-0002-7235-7709), "Biodegradable Polymeric Biomaterials in Different Forms for Long-acting Contraception and Drug Delivery to the Eye and Brain" (2017). Theses and Dissertations (ETD). Paper 425. http://dx.doi.org/10.21007/etd.cghs.2017.0429. This Dissertation is brought to you for free and open access by the College of Graduate Health Sciences at UTHSC Digital Commons. It has been accepted for inclusion in Theses and Dissertations (ETD) by an authorized administrator of UTHSC Digital Commons. For more information, please contact [email protected]. Biodegradable Polymeric Biomaterials in Different Forms for Long-acting Contraception and Drug Delivery to the Eye and Brain Document Type Dissertation Degree Name Doctor of Philosophy (PhD) Program Pharmaceutical Sciences Track Pharmaceutics Research Advisor Tao L. Lowe, Ph.D. Committee Joel Bumgardner, Ph.D. James R. Johnson, Ph.D. Bernd Meibohm, Ph.D. Duane D. Miller, Ph.D. ORCID http://orcid.org/0000-0002-7235-7709 DOI 10.21007/etd.cghs.2017.0429 Comments Two year embargo expires -
Lecture Notes on Structure and Properties of Engineering Polymers
Structure and Properties of Engineering Polymers Lecture: Microstructures in Polymers Nikolai V. Priezjev Textbook: Plastics: Materials and Processing (Third Edition), by A. Brent Young (Pearson, NJ, 2006). Microstructures in Polymers • Gas, liquid, and solid phases, crystalline vs. amorphous structure, viscosity • Thermal expansion and heat distortion temperature • Glass transition temperature, melting temperature, crystallization • Polymer degradation, aging phenomena • Molecular weight distribution, polydispersity index, degree of polymerization • Effects of molecular weight, dispersity, branching on mechanical properties • Melt index, shape (steric) effects Reading: Chapter 3 of Plastics: Materials and Processing by A. Brent Strong https://www.slideshare.net/NikolaiPriezjev Gas, Liquid and Solid Phases At room temperature Increasing density Solid or liquid? Pitch Drop Experiment Pitch (derivative of tar) at room T feels like solid and can be shattered by a hammer. But, the longest experiment shows that it flows! In 1927, Professor Parnell at UQ heated a sample of pitch and poured it into a glass funnel with a sealed stem. Three years were allowed for the pitch to settle, and in 1930 the sealed stem was cut. From that date on the pitch has slowly dripped out of the funnel, with seven drops falling between 1930 and 1988, at an average of one drop every eight years. However, the eight drop in 2000 and the ninth drop in 2014 both took about 13 years to fall. It turns out to be about 100 billion times more viscous than water! Pitch, before and after being hit with a hammer. http://smp.uq.edu.au/content/pitch-drop-experiment Liquid phases: polymer melt vs. -
Basic Elements of Polymer Chemistry
Workshop: Lifecycle of Plastics Basic Elements of Polymer Chemistry Dimitris S. Achilias, Professor of Polymer Chemistry and Technology Director of the Lab of Polymer Chemistry and Technology, Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki, Greece 08/09/2020, Network-Wide Training Event 1 This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 859885. Greece – Thessaloniki - AUTh Europe Greece Thessaloniki Department of Chemistry Aristotle University of Thessaloniki • History Introduction to • Definitions (monomer, polymer, oligomer, structural polymer chemistry unit) • Chain polymerization Basic polymerization • Reaction mechanism, chemistry, kinetics reactions • Step Polymerization • Reaction mechanism, chemistry, kinetics • Issues in polymerization reactions Polymerization • Bulk, solution, suspension, emulsion techniques • Copolymer composition Copolymerization • Chain microstructure • Average molecular weights and molecular weight distribution Basic polymer • Glass transition temperature • Other thermophysical properties (melting, crystallization) properties • Mechanical properties (stress-strain curves) INTRODUCTION TO POLYMER CHEMISTRY History of Polymers ◼ 1839 - Natural Rubber - method of processing invented by Charles Goodyear ◼ A century ago the term macromolecule belonged to the realm of science fiction! ◼ In a landmark paper published in 1920, Staudinger concluded the structure of rubber and other polymeric substances: “polymers were long chains of short repeating molecular units linked by covalent bonds.” • H. Staudinger termed makromoleküls paved the way for the birth of the field of polymer chemistry ◼ Wallace Carothers, invented Nylon (1930 at DuPont). Nobel laureates in polymer scienceτ Scientist Year Field Reason Hermann Staudinger 1953 Chemistry for contributions to the understanding of macromolecular chemistry Karl Ziegler and Giulio Natta 1963 Chemistry for contributions in polymer synthesis. -
Lecture1541230922.Pdf
MODULE-1 Introduction: -The macromolecules are divided between biological and non-biological materials. The biological polymers form the very foundation of life and intelligence, and provide much of the food on which man exists. The non-biological polymers are primarily the synthetic materials used for plastics, fibers and elastomers but a few naturally occurring polymers such as rubber wool and cellulose are included in this class. Today these substances are truly indispensable to mankind because these are essential to his clothing,shelter, transportation, communication as well as the conveniences of modern living. Polymer Biological Non- biological Proteins, starch, wool plastics, fibers easterners Note: Polymer is not said to be as macromolecule, because polymer is composedof repeating units whereas the macromolecules may not be composed of repeating units. Definition: A polymer is a large molecule built up by the repetition of small, simple chemical units known as repeating units which are held together by chemical covalent bonds. These repeating units are called monomer Polymer – ---- poly + meres Many parts In some cases, the repetition is linear but in other cases the chains are branched on interconnected to form three dimensional networks. The repeating units of the polymer are usually equivalent on nearly equivalent to the monomer on the starting material from which the polymer is formed. A higher polymer is one in which the number of repeating units is in excess of about 1000 Degree of polymerization (DP): - The no of repeating units or monomer units in the chain of a polymer is called degree of polymerization (DP) . The molecular weight of an addition polymer is the product of the molecular weight of the repeating unit and the degree of polymerization (DP). -
Polymer Science and Technology
POLYMER SCIENCE AND TECHNOLOGY Robert O. Ebewele Department of Chemical Engineering University of Benin Benin City, Nigeria CRC Press Boca Raton New York Copyright 2000 by CRC Press LLC 8939-frame-discl Page 1 Monday, April 3, 2006 2:40 PM Library of Congress Cataloging-in-Publication Data Ebewele, Robert Oboigbaotor. Polymer science and technology / Robert O. Ebewele. p. cm. Includes bibliographical references (p. - ) and index. ISBN 0-8493-8939-9 (alk. paper) 1. Polymerization. 2. Polymers. I. Title. TP156.P6E24 1996 668.9--dc20 95-32995 CIP This book contains information obtained from authentic and highly regarded sources. Reprinted material is quoted with permission, and sources are indicated. A wide variety of references are listed. Reasonable efforts have been made to publish reliable data and information, but the author and the publisher cannot assume responsibility for the validity of all materials or for the consequences of their use. Neither this book nor any part may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopying, microfilming, and recording, or by any information storage or retrieval system, without prior permission in writing from the publisher. The consent of CRC Press LLC does not extend to copying for general distribution, for promotion, for creating new works, or for resale. Specific permission must be obtained in writing from CRC Press LLC for such copying. Direct all inquiries to CRC Press LLC, 2000 N.W. Corporate Blvd., Boca Raton, Florida 33431. Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and are used only for identification and explanation, without intent to infringe. -
Rubber Chemistry
RUBBER CHEMISTRY MATADOR RUBBER s.r.o. Summary Rubbers - elastomers - are polymeric materials characterised by their ability of reversible deformation due to external deforming forces. Their deformation rate depends on the structure and molar mass of the deformed rubber and on external conditions of the deformation. This characteristics, referred to as elastic and/or hyper elastic deformation, is entropic in nature and results from the ability of rubber macromolecules to form a more organised state under influence of deforming forces without deformation of chemical bonds between atoms of the polymer chain or without deformation of their valence angles. Ideally, the macromolecules can restore their initial position once the deforming forces are removed. Rubbers usually have long and regular macromolecule chains without bulk substitutes with spatially oriented structural units. This is the reason why their segments are movable and able to rotate around simple chemical bonds even at low temperatures, as it can be seen in their low vitrification temperature Tg. They are tough and similar to plastomers below the vitrification temperature or crystallisation temperature (if rubber can be crystallised). When heated, rubbers change their elastic and/or hyper elastic state to a visco-elastic state; and they become plastic and flow above the softening temperature (Tm). It is advantageous if rubbers crystallise at normal temperature only when subjected to voltage and their Tg is significantly lower that the temperature they are used at. Natural rubber comes from a plant. In industrial applications, it is obtained primarily from Hevea Brasiliensis tree grown in orchards in South-East Asia, Western Africa and northern parts of Southern America. -
Experiment 26E LINEAR and CROSSLINKED POLYMERS
Experiment 26E FV-4-13-09 LINEAR AND CROSSLINKED POLYMERS MATERIALS: Resorcinol, 3 M NaOH, formalin, phthalic anhydride, anhydrous sodium acetate, ethylene glycol, glycerol, corn starch, Nylon 6,10 demo, ring stand, Bunsen burner or hot plate, 2 clamps, test tube (20 x 150 mm), 2 test tubes (16 x 125 mm), applicator sticks, weighing boat, polyvinyl alcohol solution, sodium borate solution, stirring rod, 20 mL graduated cylinder, 10 mL graduated cylinder, 2 beakers, 2 plastic beakers, thermometer. PURPOSE: The purpose of this experiment is to study the properties of polymers. LEARNING OBJECTIVES: By the end of this experiment, the student should be able to demonstrate the following proficiencies: 1. Understand the differences between linear and crosslinked polymers. 2. Compare and contrast the properties of polyester fibers. 3. Define the following terms: polymer, monomer, repeat unit, crosslinking, biopolymer. PRE-LAB: Complete the Pre-lab assignment before lab. DISCUSSION: Polymers are extremely large molecules (molar masses from 1000 to greater than 106 g/mole) which result from chemically linking thousands of relatively small molecules called monomers. Dramatic changes in physical properties accompany this process. Monomers, due to their weak intermolecular forces, are either gases, liquids or structurally weak molecular solids. In a polymerization reaction, these are joined together to form larger molecules. As the intermolecular forces between the molecules increase, the mixture becomes more viscous. Eventually the molecules become so large that their chains become entangled. It is this entanglement of the individual polymer chains that gives polymeric materials their characteristic properties. A classic example of the changes accompanying polymerization is given by the conversion of ethylene to polyethylene (PE). -
Polymer Chemistry
Polymer Chemistry Mohammad Jafarzadeh Faculty of Chemistry, Razi University Polymer Science and Technology By Robert O. Ebewele, CRC Press, 2000 1 INTRODUCTION 3 The 1960s and 1970s witnessed the introduction of new plastics: thermoplastic polyesters (exterior automotive parts, bottles); high-barrier nitrile resins; and the so-called high-temperature plastics, includ- ing such materials as polyphenylene sulfide, polyether sulfone, etc. The high-temperature plastics were initially developed to meet the demands of the aerospace and aircraft industries. Today, however, they have moved into commercial areas that require their ability to operate continuously at high temperatures. In recent years, as a result of better understanding of polymer structure–property relationships, intro- duction of new polymerization techniques, and availability of new and low-cost monomers, the concept of a truly tailor-made polymer has become a reality. Today, it is possible to create polymers from different elements with almost any quality desired in an end product. Some polymers are similar to existing conventional materials but with greater economic values, some represent significant improvements over existing materials, and some can only be described as unique materials with characteristics unlike any previously known to man. Polymer materials can be produced in the form of solid plastics, fibers, elastomers, or foams. They may be hard or soft or may be films, coatings, or adhesives. They can be made porous or nonporous or can melt with heat or set with heat. The possibilities are almost endless and their applications fascinating. For example, ablation is the word customarily used by the astronomers and astrophysicists to describe the erosion and disintegration of meteors entering the atmosphere. -
Viewing This Work
A Dissertation entitled Chemistry and Chemical Engineering Process for Making PET from Bio Based Monomers by Damian Adrian Salazar Hernandez Submitted to the Graduate Faculty as partial fulfillment of the requirements for the Doctor of Philosophy Degree in Engineering _________________________________________ Dr. Saleh A. Jabarin, Committee Chair _________________________________________ Dr. Maria Coleman, Committee Member _________________________________________ Dr. Isabel Escobar, Committee Member _________________________________________ Dr. Sridhar Viamajala, Committee Member _________________________________________ Dr. Joseph Lawrence, Committee Member _________________________________________ Dr. Patricia R. Komuniecki, Dean College of Graduate Studies The University of Toledo December, 2015 Copyright 2015, Damian Adrian Salazar Hernandez This document is copyrighted material. Under copyright law, no parts of this document may be reproduced without the expressed permission of the author. An Abstract of Chemistry and Chemical Engineering Process for Making PET from Bio Based Monomers by Damian Adrian Salazar Hernandez Submitted to the Graduate Faculty as partial fulfillment of the requirements for the Doctor of Philosophy Degree in Engineering The University of Toledo December, 2015 Polyethylene terephthalate (PET) is a semicrystalline polymer widely used for production of fibers, films and containers. The polymer is obtained from the reaction of ethylene glycol (EG) and terephthalic acid (PTA) in a two stage process involving esterification and polycondensation reactions. Historically, the raw materials have been obtained from petro sources through refining of oil. To alleviate the dependence on fossil energy resources, researchers have synthesized EG and PTA starting from biomass. The use of these bio monomers depends on their suitability to polymerization requirements and the quality of the polymer that can be produced. In this research, PET was synthesized using both monomers obtained from a bio based source. -
Synthetic Polymers
INTERCHAPTER S Synthetic Polymers The formation of nylon by a condensation polymerization reaction at the interface of water and hexane, two immiscible solvents. The lower water layer contains the compound hexanedioyl dichloride, Cl C(CH2)4C Cl O O hexanedioyl dichloride The reaction produces nylon and HCl(aq). The polymer forms at the interface between the two solutions and is drawn out as a continuous strand. University Science Books, ©2011. All rights reserved. www.uscibooks.com S. SYnthetic POLYMers S1 Some molecules contain so many atoms (up to tens ̣ ̣ HOCH2CH2 + H2C=CH2 → HOCH2CH2CH2CH2 of thousands) that understanding their structure would seem to be an impossible task. By recognizing The product of this step is also a free radical that can that many of these macromolecules exhibit recur- react with another ethylene molecule according to ring structural motifs, however, chemists have come ̣ to understand how these molecules are constructed HOCH CH CH CH + H C=CH → 2 2 2 2 2 2 ̣ and, further, how to synthesize them. These mol- HOCH2CH2CH2CH2CH2CH2 ecules, called polymers, fall into two classes: natu- ral and synthetic. Natural polymers include many The product here is a reactive chain that can grow of the biomolecules that are essential to life: pro- longer by the sequential addition of more ethylene teins, nucleic acids, and carbohydrates among them. molecules. The chain continues to grow until some Synthetic polymers—most of which were developed termination reaction, such as the combination of in just the last 60 or so years—include plastics, syn- two free radicals, occurs.