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Simulation De Cristaux De Cellulose Par Dynamique Moleculaire
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Book Synopsis Molecular Dynamics Simulation of Dissolution of Cellulose in Supercritical Fluids and Mixtures of Cosolvents/supercritical Fluids by : Ivan Vyalov
Download or read book Molecular Dynamics Simulation of Dissolution of Cellulose in Supercritical Fluids and Mixtures of Cosolvents/supercritical Fluids written by Ivan Vyalov and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Cellulose is insoluble in neat supercritical CO2 and the main objective of this work was to investigate mixtures of scCO2 with polar cosolvents for the development of new processing technologies for the cellulose dissolution. The objective is achieved by studying the dissolution process of monomer of cellulose and its various polymorphs. The effect of the t/d parameters on the dissolution process was analyzed by molecular dynamics simulation. We begin with analyzing structure of pure supercritical fluids and mixtures of supercritical fluids/cosolvents using unconvential tools: Voronoi tesselations and nearest neighbours approach.Thermodynamics of the mixtures of scCO2/cosolvents is analysed in order to check the validity of the potential models used in our simulations for what the method of thermodynamic integration to calculate the energy, entropy and free energy of mixing was applied. To analyze the dissolution of cellulose we started from studying the solvation free energy of cellobiose(cellulose monomer) which was calculated from molecular dynamics simulations using free energy perturbation method. The influence of conformational degrees of freedom on solvation free energy of cellobiose was also considered.Finally, the direct dissolution of cellulose crystals models in well-known good cellulose solvent(1-ethyl-3-methylimidazolium chloride) and then considered supercritical solvents. It was found that various mixtures of CO2 with cosolvents do not dissolve cellulose but they can considerably affect its crystalline structure whereas ammonia fluid can dissolve cellulose and this process is significantly influenced by temperature, pressure and density.
Author :Noureddine Djebari Publisher :National Library of Canada = Bibliothèque nationale du Canada ISBN 13 :9780612201040 Total Pages :334 pages Book Rating :4.2/5 (1 download)
Book Synopsis Étude des cristaux liquides des dérivés de la cellulose par calorimétrie et modélisation moléculaire [microforme] by : Noureddine Djebari
Download or read book Étude des cristaux liquides des dérivés de la cellulose par calorimétrie et modélisation moléculaire [microforme] written by Noureddine Djebari and published by National Library of Canada = Bibliothèque nationale du Canada. This book was released on 1997 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: L'intérêt de l'étude de systèmes cristallins liquides des dérivés de la cellulose est le changement du sens de rotation de l'hélice nématique chirale avec la nature du solvant et le degré et la nature de la substitution. Notre travail est divisé en deux parties. Dans la première partie, nous avons étudié l'influence des interactions polymère-solvant sur les propriétés cristallines liquides des solutions d'éthylcellulose. Dans la deuxième, nous avons effectué des calculs de modélisation moléculaire pour interpréter l'effet du degré de substitution et de la nature du substituant sur la rigidité et la chiralité de l'acétyléthylcellulose. Les diagrammes de phase des deux systèmes : EC-o-chlorophénol et EC-o-chlorotoluène sont construits dans tout le domaine de concentration du polymère. Ceci nous a permis de faire une comparaison avec des cristaux liquides ayant un comportement inexpliqué comme celui de EC dans les solvants aromatiques tels que le m-crésol. Nous avons effectué des calculs de modélisation moléculaire pour vérifier nos résultats expérimentaux. La méthode d'analyse conformationelle a été utilisée pour étudier la variation de la rigidité d'une molécule modèle de dérivé de la cellulose, le méthylcellobiose, avec le degré de substitution DS. Nous avons fait la même étude sur l'acétylcellobiose et l'acétylméthylcellobiose en fonction des degrés de substitution en acétyle et en méthyle. Les résultats obtenus ont servi à faire une comparaison avec les résultats de la littérature concernant les cristaux liquides de l'acétyléthylcellulose.
Book Synopsis FUSION ORIENTATIONNELLE D'UN CRISTAL MOLECULAIRE, EFFETS DE SURFACE. SIMULATION NUMERIQUE DE DYNAMIQUE MOLECULAIRE by : MOHAMED.. AHERMOUCH
Download or read book FUSION ORIENTATIONNELLE D'UN CRISTAL MOLECULAIRE, EFFETS DE SURFACE. SIMULATION NUMERIQUE DE DYNAMIQUE MOLECULAIRE written by MOHAMED.. AHERMOUCH and published by . This book was released on 1998 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: DANS CE TRAVAIL, NOUS NOUS INTERESSONS A DES CRISTAUX MOLECULAIRES QUI PRESENTENT UNE FUSION ORIENTATIONNELLE OU LES DEGRES DE LIBERTE ORIENTATIONNELS DES MOLECULES SE LIBERENT, ALORS QUE LES TRANSLATIONS RESTENT BLOQUEES PAR LE RESEAU CRISTALLIN. NOUS AVONS SIMULE UN ECHANTILLON DE KCLO 4 DE 8 8 8 MAILLES, SOIT 2048 MOLECULES DE KCLO 4. LES SIMULATIONS SE FONT AVEC DES CONDITIONS PERIODIQUES AUX LIMITES DANS DEUX DIRECTIONS SEULEMENT PERMETTANT AINSI DE REPRODUIRE UNE SURFACE LIBRE D'ORIENTATION CONNUE. CECI NECESSITE DE MODIFIER LA METHODE DE LA SOMME D'EWALD, UTILISEE POUR CALCULER LES INTERACTIONS A LONGUE PORTEE POUR UN ECHANTILLON INFINI. ON EST AMENE A CALCULER LA SOMME D'EWALD DANS LES DEUX DIRECTIONS OU L'ON IMPOSE LES CONDITIONS PERIODIQUES, ALORS QUE DANS LA DIRECTION PERPENDICULAIRE A LA SURFACE LIBRES ON FAIT UNE SOMME EXPLICITE. TOUTES NOS SIMULATIONS ONT ETE EFFECTUEES SUR LES MACHINES MASSIVEMENT PARALLELES (CM-5). POUR ETUDIER LES EFFETS DE SURFACE, LES FONCTIONS CARACTERISTIQUES DES ORDRES ORIENTATIONNEL ET TRANSLATIONNEL ONT ETE SUIVIES AVANT ET PENDANT LA TRANSITION DE PHASE. POUR LES DIFFERENTES ORIENTATIONS DES SURFACES LIBRES, ON A OBTENU UNE STRUCTURE CORRECTE DANS LES DEUX PHASES, AINSI QU'UN ACCORD RAISONNABLE DES PARAMETRES DE LA MAILLE ORTHORHOMBIQUE ET CUBIQUE. ON A EFFECTUE DES SIMULATIONS EN S'APPROCHANT DE LA TRANSITION AFIN D'OBSERVER LES EFFETS PRE-TRANSITIONNELS EN SURFACE. POUR LES DIFFERENTES ORIENTATIONS DES SURFACES LIBRES, LE DESORDRE S'INITIE EN SURFACE LONGTEMPS AVANT QUE LA TRANSITION N'AIT EFFECTIVEMENT LIEU. LA CINETIQUE DE LA TRANSITION, AINSI QUE LA TEMPERATURE A LAQUELLE ELLE A LIEU DEPEND DE L'ORIENTATION DES SURFACES LIBRES : ON OBSERVE SOIT UNE CROISSANCE DE LA PHASE DESORDONNEE A PARTIR DES SURFACES LIBRES, SOIT LA CROISSANCE DE GERMES SITUES AU CUR DE L'ECHANTILLON. LES RAISONS DE CES DIFFERENCES SONT DISCUTEES.
Download or read book ICREEC 2019 written by Ahmed Belasri and published by Springer Nature. This book was released on 2020-06-10 with total page 659 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights peer reviewed articles from the 1st International Conference on Renewable Energy and Energy Conversion, ICREEC 2019, held at Oran in Algeria. It presents recent advances, brings together researchers and professionals in the area and presents a platform to exchange ideas and establish opportunities for a sustainable future. Topics covered in this proceedings, but not limited to, are photovoltaic systems, bioenergy, laser and plasma technology, fluid and flow for energy, software for energy and impact of energy on the environment.
Book Synopsis Artificial Intelligence in Society by : OECD
Download or read book Artificial Intelligence in Society written by OECD and published by OECD Publishing. This book was released on 2019-06-11 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: The artificial intelligence (AI) landscape has evolved significantly from 1950 when Alan Turing first posed the question of whether machines can think. Today, AI is transforming societies and economies. It promises to generate productivity gains, improve well-being and help address global challenges, such as climate change, resource scarcity and health crises.
Book Synopsis Molecular Modeling Theory by : Randall T. Cygan
Download or read book Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.
Book Synopsis Government at a Glance Southeast Asia 2019 by : OECD
Download or read book Government at a Glance Southeast Asia 2019 written by OECD and published by OECD Publishing. This book was released on 2019-09-10 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: Government at a Glance Southeast Asia 2019 is the first edition in the Government at a Glance series for the region. It provides the latest available data on public administrations in the 10 ASEAN member countries: Brunei Darussalam, Cambodia, Indonesia, Lao People’s Democratic Republic, Malaysia, Myanmar, the Philippines, Singapore, Thailand and Viet Nam.
Download or read book Cellulose written by Theo G.M. Van De Ven and published by BoD – Books on Demand. This book was released on 2013-08-28 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cellulose is destined to play a major role in the emerging bioeconomy. Awareness of the environment and a depletion of fossil fuels are some of the driving forces for looking at forest biomaterials for an alternative source of energy, chemicals and materials. The importance of cellulose is widely recognized world-wide and as such the field of cellulose science is expanding exponentially. Cellulose, the most abundant biopolymer on earth, has unique properties which makes it an ideal starting point for transforming it into useful materials. To achieve this, a solid knowledge of cellulose is essential. As such this book on cellulose, the first in a series of three, is very timely. It deals with fundamental aspect of cellulose, giving the reader a good appreciation of the richness of cellulose properties. Book Cellulose - Fundamental Aspects is a good introduction to books Cellulose - Medical, Pharmaceutical and Electronic Applications and Cellulose - Biomass Conversion , in which applications of cellulose and its conversion to other materials are treated.
Book Synopsis Dynamic Behavior of Materials, Volume 1 by : Bo Song
Download or read book Dynamic Behavior of Materials, Volume 1 written by Bo Song and published by Springer. This book was released on 2015-10-23 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dynamic Behavior of Materials, Volume 1 represents the first of nine volumes of technical papers presented at the Society for Experimental Mechanics SEM 15th International Congress & Exposition on Experimental and Applied Mechanics, held at Costa Mesa, California, June 8-11, 2015. The full set of proceedings also includes volumes on: Challenges in Mechanics of Time Dependent Materials, Advancement of Optical Methods in Experimental Mechanics, Experimental and Applied Mechanics 16th International Symposium on MEMS and Nanotechnology, 5th International Symposium on the Mechanics of Biological Systems and Materials, International Symposium on the Mechanics of Composite and Multi-functional Materials, Fracture, Fatigue, Failure and Damage Evolution; and Residual Stress, Thermomechanics & Infrared Imaging, Hybrid Techniques and Inverse Problems.
Book Synopsis OECD Investment Policy Reviews: Uruguay by : OECD
Download or read book OECD Investment Policy Reviews: Uruguay written by OECD and published by OECD Publishing. This book was released on 2021-07-12 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: In July 2020, the Investment Committee recommended to Council to invite Uruguay to become the 50th adherent to the OECD Declaration on International Investment and Multinational Enterprises. This OECD Investment Policy Review of Uruguay documents the progress made in recent years to align investment policies with the national development strategy in pursuit of the Sustainable Development Goals (SDGs).
Book Synopsis Neutron Diffraction Studies by : C. G. Shull
Download or read book Neutron Diffraction Studies written by C. G. Shull and published by . This book was released on 1949 with total page 8 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Supercritical Fluid Technology for Energy and Environmental Applications by : Vladimir Anikeev
Download or read book Supercritical Fluid Technology for Energy and Environmental Applications written by Vladimir Anikeev and published by Newnes. This book was released on 2013-12-21 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supercritical Fluid Technology for Energy and Environmental Applications covers the fundamental principles involved in the preparation and characterization of supercritical fluids (SCFs) used in the energy production and other environmental applications. Energy production from diversified resources — including renewable materials — using clean processes can be accomplished using technologies like SCFs. This book is focused on critical issues scientists and engineers face in applying SCFs to energy production and environmental protection, the innovative solutions they have found, and the challenges they need to overcome. The book also covers the basics of sub- and supercritical fluids, like the thermodynamics of phase and chemical equilibria, mathematical modeling, and process calculations. A supercritical fluid is any substance at a temperature and pressure above its critical point where distinct liquid and gas phases do not exist. At this state the compound demonstrates unique properties, which can be "fine-tuned," making them suitable as organic solvents in a range of industrial and laboratory processes. This volume enables readers to select the most appropriate medium for a specific situation. It helps instructors prepare course material for graduate and postgraduate courses in the area of chemistry, chemical engineering, and environmental engineering. And it helps professional engineers learn supercritical fluid-based technologies and use them in solving the increasingly challenging environmental issues. Relates theory, chemical characteristics, and properties of the particular supercritical fluid to its various applications Covers the fundamentals of supercritical fluids, like thermodynamics of phase and chemical equilibria, mathematical modeling, and process calculations Includes the most recent applications of supercritical fluids, including energy generation, materials synthesis, and environmental protection
Book Synopsis Flexoelectricity in Liquid Crystals by : Agnes Buka
Download or read book Flexoelectricity in Liquid Crystals written by Agnes Buka and published by World Scientific. This book was released on 2013 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book intends to give a state-of-the-art overview of flexoelectricity, a linear physical coupling between mechanical (orientational) deformations and electric polarization, which is specific to systems with orientational order, such as liquid crystals. Chapters written by experts in the field shed light on theoretical as well as experimental aspects of research carried out since the discovery of flexoelectricity. Besides a common macroscopic (continuum) description the microscopic theory of flexoelectricity is also addressed. Electro-optic effects due to or modified by flexoelectricity as well as various (direct and indirect) measurement methods are discussed. Special emphasis is given to the role of flexoelectricity in pattern-forming instabilities. While the main focus of the book lies in flexoelectricity in nematic liquid crystals, peculiarities of other mesophases (bent-core systems, cholesterics, and smectics) are also reviewed. Flexoelectricity has relevance to biological (living) systems and can also offer possibilities for technical applications. The basics of these two interdisciplinary fields are also summarized.
Book Synopsis The Cinematic Body by : Steven Shaviro
Download or read book The Cinematic Body written by Steven Shaviro and published by U of Minnesota Press. This book was released on 1994 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: A radical approach to film viewing
Book Synopsis Clay-containing Polymeric Nanocomposites by : L. A. Utracki
Download or read book Clay-containing Polymeric Nanocomposites written by L. A. Utracki and published by iSmithers Rapra Publishing. This book was released on 2004 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is Part 1 of a two-part set. Part 2 ISBN is 1859574823
Book Synopsis Plant Response to Climatic Factors by : R. O. Slatyer
Download or read book Plant Response to Climatic Factors written by R. O. Slatyer and published by . This book was released on 1973 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Coherent Vibrational Dynamics by : Guglielmo Lanzani
Download or read book Coherent Vibrational Dynamics written by Guglielmo Lanzani and published by CRC Press. This book was released on 2007-11-29 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Remarkable developments in the spectroscopy field regarding ultrashort pulse generation have led to the possibility of producing light pulses ranging from 50 to5 fs and frequency tunable from the near infrared to the ultraviolet range. Such pulses enable us to follow the coupling of vibrational motion to the electronic transitions in molecules and
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