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Molecular Modeling Of The Sensitivities Of Energetic Materials

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Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials Book
Author : Didier Mathieu
Publisher : Elsevier
Release : 2022-04-01
ISBN : 0128231106
Language : En, Es, Fr & De

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Book Description :

The strict safety requirements associated with experimental studies of energetic materials warrant a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity, leading to a lot of experimental data in this area. Modern machine learning techniques, new physics-based models, and new reactive molecular dynamics and multiscale simulation methods have subsequently led to quantitative procedures applicable to large datasets and yielded valuable insight into the underlying initiation mechanisms. Molecular Modeling of the Sensitivities of Energetic Materials highlights these latest developments. Beginning with an introduction to experimental aspects in Part I, Parts II and III then explore relationships between sensitivity, molecular structure, and crystal structure, before going on to discuss insights from numerical simulations in Part IV. Part V then highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, Molecular Modeling of the Sensitivities of Energetic Materials is an authoritative guide to this exciting field of research. Highlights a range of approaches for computational simulation and the importance of combining these to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick, accessible format Presents guidelines to implement sensitivity models using open-source python-related software, supporting easy implementation of flexible models, and allowing fast assessment of hypotheses

Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials Book
Author : Didier Mathieu
Publisher : Elsevier
Release : 2022-03-25
ISBN : 0323991025
Language : En, Es, Fr & De

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Book Description :

Molecular Modeling of the Sensitivities of Energetic Materials is an authoritative guide to this exciting field of research, providing practical guidelines for implementing predictive models and their application to the search for new compounds. Beginning with an introduction to experimental aspects, the book then explores relationships between sensitivity, molecular structure and crystal structure, before going on to discuss insights from numerical simulations. The book then highlights applications of these approaches to the design of new materials. The strict safety requirements associated with experimental studies of energetic materials warrant a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity, leading to a lot of experimental data in this area. Modern machine learning techniques, new physics-based models, and new reactive molecular dynamics and multiscale simulation methods have subsequently led to quantitative procedures applicable to large datasets and yielded valuable insight into the underlying initiation mechanisms. Highlights a range of approaches for computational simulation and the importance of combining these in order to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick, accessible format Presents guidelines to implement sensitivity models using open-source Python-related software, supporting easy implementation of flexible models and allowing fast assessment of hypotheses

The Properties of Energetic Materials

The Properties of Energetic Materials Book
Author : Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2021-10-25
ISBN : 3110740249
Language : En, Es, Fr & De

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Book Description :

For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

Chemistry and Physics of Energetic Materials

Chemistry and Physics of Energetic Materials Book
Author : S.N. Bulusu
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9400920350
Language : En, Es, Fr & De

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Book Description :

This book represents a collection of lectures presented at the NATO Advanced study Institute(ASI) on "Chemistry & Physics of the Molecular Processes in Energetic Materials", held at Hotel Torre Normanna, Altavilla Milicia, Sicily, Italy, September 3 to 15, 1989. The institute was attended by seventy participants including twenty lecturers, drawn from thirteen countries. The purpose of the institute was to review the major ad vances made in recent years in the theoretical and experi mental aspects of explosives and propellants. In accordance with the format of the NATO ASI, it was arranged to have a relatively small number of speakers to present in depth, re view type lectures emphasizing the basic research aspects of the subject, over a two week period. Most of the speakers gave two lectures, each in excess of one hour with addition al time for discussions. The scope of the meeting was limit ed to molecular and spectroscopic studies since the hydro dynamic aspects of detonation and various performance crite ria of energetic materials are often covered adequately in other international meetings. An attempt was made to have a coherent presentation of various theoretical, computational and spectroscopic approaches to help a better understanding of energetic materials from a molecular point of view. The progress already made in these areas is such that structure property (e. g.

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data Book
Author : David Brochu
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Sensitivity of Polymer bonded Explosives from Molecular Modeling Data book written by David Brochu, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Energetic Materials

Energetic Materials Book
Author : Anonim
Publisher : Elsevier
Release : 2003-11-21
ISBN : 9780080530918
Language : En, Es, Fr & De

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Book Description :

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance. This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties. The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work - Presents a unique state-of-the-art treatment of the subject - Contributors are preeminent researchers in the field

Mechanochemical Processes in Energetic Materials

Mechanochemical Processes in Energetic Materials Book
Author : Adam A. L. Michalchuk
Publisher : Springer Nature
Release : 2020-11-23
ISBN : 3030569667
Language : En, Es, Fr & De

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Book Description :

This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures, vibrational properties, energy-transfer mechanisms, and experimentally measured sensitivities, it describes a model that leads to excellent correlation with experimental results in all cases. As such, the book paves the way for a new, fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid-state structures. Energetic materials (explosives, propellants, gas generators, and pyrotechnics) are defined as materials that release heat and/or gaseous products at a high rate upon stimulus by heat, impact, shock, sparks, etc. They have widespread military and civilian uses, including munitions, mining, quarrying, demolition, emergency signaling, automotive safety, and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture, transport, storage, and operation, which has important implications for their safe use.

Energetic Materials

Energetic Materials Book
Author : John R. Sabin
Publisher : Academic Press
Release : 2014-02-10
ISBN : 0128004509
Language : En, Es, Fr & De

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Book Description :

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials Book
Author : Robert W. Shaw,Thomas B. Brill,Donald Leo Thompson
Publisher : World Scientific Publishing Company Incorporated
Release : 2005
ISBN : 9789812561718
Language : En, Es, Fr & De

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Book Description :

1. Connecting molecular properties to decomposition, combustion, and explosion trends / Thomas B. Brill -- 2. Thermal decomposition processes of energetic materials in the condensed phase at low and moderate temperatures / Richard Behrens -- 3. Study of energetic material combustion chemistry by probing mass spectrometry and modeling of flames / Oleg P. Korobeinichev -- 4. Optical spectroscopic measurements of energetic material flame structure / Tim Parr and Donna Hanson-Parr -- 5. Transient gas-phase intermediates in the decomposition of energetic materials / Paul J. Dagdigian -- 6. Role of excited electronic states in the decomposition of energetic materials / E. R. Bernstein -- 7. Gas-phase kinetics for propellant combustion modeling : requirements and experiments / William R. Anderson and Arthur Fontijn -- 8. Gas-phase decomposition of energetic molecules / Donald L. Thompson -- 9. Modeling the reactions of energetic materials in the condensed phase / Laurence E. Pried, M. Riad Manaa and James P. Lewis -- 10. Multi-phonon up-pumping in energetic materials / Dana D. Dlott -- 11. Applications of theoretical chemistry in assessing energetic materials for performance or sensitivity / Betsy M. Rice -- 12. Combustion and ignition of nitramine propellants : aspects of modeling, simulation, and analysis / Eun S. Kim and Vigor Yang -- 13. Burning-rate models and their successors, a personal perspective / Martin S. Miller -- 14. Ideas to expand thinking about new energetic materials / Jeffery Bottaro

Green Energetic Materials

Green Energetic Materials Book
Author : Tore Brinck
Publisher : John Wiley & Sons
Release : 2014-01-15
ISBN : 1118676467
Language : En, Es, Fr & De

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Book Description :

This comprehensive book presents a detailed account of research and recent developments in the field of green energetic materials, including pyrotechnics, explosives and propellants. This area is attracting increasing interest in the community as it undergoes a transition from using traditional processes, to more environmentally-friendly procedures. The book covers the entire line of research from the initial theoretical modelling and design of new materials, to the development of sustainable manufacturing processes. It also addresses materials that have already reached the production line, as well as considering future developments in this evolving field.

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials Book
Author : Robert W Shaw,Thomas B Brill,Donald L Thompson
Publisher : World Scientific
Release : 2005-08-02
ISBN : 9814480908
Language : En, Es, Fr & De

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Book Description :

' Few books cover experimental and theoretical methods to characterize decomposition, combustion and detonation of energetic materials. This volume, by internationally known and major contributors to the field, is unique because it summarizes the most important recent work, what we know with confidence, and what main areas remain to be investigated. Most chapters comprise summaries of work spanning decades and contain expert commentary available nowhere else. Although energetic materials are its focus, this book provides a guide to modern methods for investigations of condensed and gas-phase reactions. Although these energetic reactions are complex and difficult to study, the work discussed here provides readers with a substantial understanding of the behavior of materials now in use, and a predictive capability for the development of new materials based on target properties. Contents:Connecting Molecular Properties to Decomposition, Combustion and Explosion Trends (T B Brill)Thermal Decomposition Processes of Energetic Materials in the Condensed Phase at Low and Moderate Temperatures (R Behrens)Study of Energetic Material Combustion Chemistry by Probing Mass Spectrometry and Modeling of Flames (O P Korobeinichev)Optical Spectroscopic Measurements of Energetic Material Flame Structure (T Parr & D Hanson-Parr)Transient Gas-Phase Intermediates in the Decomposition of Energetic Materials (P J Dagdigian)Role of Excited Electronic States in the Decomposition of Energetic Materials (E R Bernstein)Gas-Phase Kinetics for Propellant Combustion Modeling: Requirements and Experiments (W R Anderson & A Fontijn)Gas-Phase Decomposition of Energetic Molecules (D L Thompson)Modeling the Reactions of Energetic Materials in the Condensed Phase (L E Fried et al.)Multi-Phonon Up-Pumping in Energetic Materials (D D Dlott)Applications of Theoretical Chemistry in Assessing Energetic Materials for Performance or Sensitivity (B M Rice)Combustion and Ignition of Nitramine Propellants: Aspects of Modeling, Simulation, and Analysis (E S Kim & V Yang)Burning-Rate Models and Their Successors, A Personal Perspective (M S Miller)Ideas to Expand Thinking About New Energetic Materials (J Bottaro) Readership: Researchers studying fast chemical reactions and materials behavior under extreme conditions. Experts and beginners in energetic decomposition, combustion and detonation research. Keywords:Energetic Materials;Combustion;Thermal Decomposition;Combustion Model;Materials Design;Flames;Explosive;Propellant;Computational Chemistry;DetonationKey Features:Summarizes the known knowns (the most important recent work) and lists the known unknowns (what remains to be investigated)Provides expert commentary on the complex behavior of materialsReviews:“This book nicely covers the application of many experimental and theoretical tools to study the difficult problem of ignition and combustion of many traditional energetic materials. It could be a valuable resource to the researchers in the field.”Journal of the American Chemical Society '

Energetic Compounds

Energetic Compounds Book
Author : Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2020-05-05
ISBN : 3110677652
Language : En, Es, Fr & De

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Book Description :

This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.

High Energy Density Materials

High Energy Density Materials Book
Author : Thomas M. Klapötke
Publisher : Springer
Release : 2007-06-12
ISBN : 3540722025
Language : En, Es, Fr & De

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Book Description :

Download High Energy Density Materials book written by Thomas M. Klapötke, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Energetic Materials

Energetic Materials Book
Author : Anonim
Publisher : Elsevier
Release : 2003-11-25
ISBN : 9780080530901
Language : En, Es, Fr & De

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Book Description :

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work - Presents a unique state-of-the-art treatment of the subject - Contributors are preeminent researchers in the field

Energetic Materials

Energetic Materials Book
Author : Veera Boddu,Paul Redner
Publisher : CRC Press
Release : 2010-12-07
ISBN : 9781439835135
Language : En, Es, Fr & De

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Book Description :

The development, processing, and lifecycle environmental impact analysis of energetic materials all pose various challenges and potential dangers. Because safety concerns severely limit study of these substances at most research facilities, engineers will especially appreciate a tool that strengthens understanding of the chemistry and physics involved and helps them better predict how these materials will behave when used in explosives, propellants, pyrotechnics, and other applications. Integrate Cutting-Edge Research Sponsored by the U.S. Department of Defense Energetic Materials: Thermophysical Properties, Predictions, and Experimental Measurements covers a variety of advanced empirical modeling and simulation tools used to explore development, performance, sensitivity, and lifecycle issues of energetic materials. Focusing on a critical component of energetic materials research— prediction of thermophysical properties—this book elucidates innovative and experimental techniques being used to: Apply molecular and meso-scale modeling methodologies to measure reactivity, performance, and properties of new energetic materials Gain insight into shear initiation at the particulate level Better understand the fate, transport, and overall environmental impact of energetic materials Evaluate the performance of new materials and assess their reaction mechanisms Edited by two respected U.S. Army engineers, this book highlights cutting-edge research from leaders in the energetics community. Documenting the history, applications, and environmental behavior of energetic materials, this reference is a valuable resource for anyone working to optimize their massive potential—either now or in the future.

Chemistry of Energetic Materials

Chemistry of Energetic Materials Book
Author : George A. Olah,David R. Squire
Publisher : Academic Press
Release : 2012-12-02
ISBN : 0323138071
Language : En, Es, Fr & De

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Book Description :

The study of energetic materials is emerging from one primarily directed toward practical interests to an advanced area of fundamental research, where state-of-the-art methods and theory are used side by side with modern synthetic methods. This timely book integrates the recent experimental, synthetic, and theoretical research of energetic materials. Editors George Olah and David Squire emphasize the importance of structure and mechanism in determining properties and performances. They also explore new spectrometric methods and synthetic approaches in this useful reference. Discusses structural analysis by x-ray crystallography Explains chemical dynamics by photofragmentation translational spectroscopy Covers kinetic analysis by ultrafast absorption and emission spectroscopy Details syntheses of polycyclic caged amines, fuel additives, and polynitro compounds Examines computer-aided design of monopropellants Includes contributions by two Nobel laureates and five members of the National Academy of Sciences

Energy Research Abstracts

Energy Research Abstracts Book
Author : Anonim
Publisher : Unknown
Release : 1993
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Semiannual, with semiannual and annual indexes. References to all scientific and technical literature coming from DOE, its laboratories, energy centers, and contractors. Includes all works deriving from DOE, other related government-sponsored information, and foreign nonnuclear information. Arranged under 39 categories, e.g., Biomedical sciences, basic studies; Biomedical sciences, applied studies; Health and safety; and Fusion energy. Entry gives bibliographical information and abstract. Corporate, author, subject, report number indexes.

2017 2018 Assessment of the Army Research Laboratory

2017 2018 Assessment of the Army Research Laboratory Book
Author : National Academies of Sciences, Engineering, and Medicine,Division on Engineering and Physical Sciences,Laboratory Assessments Board,Army Research Laboratory Technical Assessment Board
Publisher : National Academies Press
Release : 2019-08-15
ISBN : 0309491541
Language : En, Es, Fr & De

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Book Description :

The Army Research Laboratory (ARL) is the corporate laboratory for the U.S. army, which bridges scientific and military communities. The ARL is critical in maintaining the United States' dominant military power through its advanced research and analysis capabilities. The National Academies of Sciences, Engineering, and Medicine's Army Research Laboratory Technical Assessment Board (ARLTAB) conducts biennial assessments of the scientific and technical quality of the facilities. These assessments are necessary to ensure that the ARL's resources and quality of programs are maximized. 2017-2018 Assessment of the Army Research Laboratory includes findings and recommendations regarding the quality of the ARL's research, development, and analysis programs. The report of the assessment is subdivided by the ARL's Science and Technology campaigns, including Materials Research, Sciences for Lethality and Protection, Information Sciences, Computational Sciences, Sciences for Maneuver, Human Sciences, and Analysis and Assessment. This biennial report summarizes the findings for the 2017-2018 period.

Energetic Materials

Energetic Materials Book
Author : Manoj K. Shukla,Veera M. Boddu,Jeffery A. Steevens,Reddy Damavarapu,Jerzy Leszczynski
Publisher : Springer
Release : 2017-10-09
ISBN : 3319592084
Language : En, Es, Fr & De

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Book Description :

This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure–activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.

Computational Quantum Physics and Chemistry of Nanomaterials

Computational Quantum Physics and Chemistry of Nanomaterials Book
Author : Mojmír Šob
Publisher : MDPI
Release : 2021-04-01
ISBN : 3036501347
Language : En, Es, Fr & De

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Book Description :

This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field