Computational Modelling Of Nanoparticles

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Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials
  • Author : Panagiotis Grammatikopoulos
  • Publisher : Elsevier
  • Release Date : 2020-09-30
  • Total pages : 244
  • ISBN : 9780128214985
  • File Size : 33,5 Mb
  • Total Download : 317
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Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles
  • Author : Stefan T. Bromley,Scott M. Woodley
  • Publisher : Elsevier
  • Release Date : 2018-09-15
  • Total pages : 358
  • ISBN : 0081022328
  • File Size : 37,6 Mb
  • Total Download : 812
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Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles
  • Author : Stefan T. Bromley,Scott M. Woodley
  • Publisher : Elsevier
  • Release Date : 2018-09-12
  • Total pages : 351
  • ISBN : 9780081022757
  • File Size : 9,7 Mb
  • Total Download : 847
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Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Computational Nanotechnology

Computational Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher : CRC Press
  • Release Date : 2018-09-03
  • Total pages : 540
  • ISBN : 9781351833455
  • File Size : 50,9 Mb
  • Total Download : 655
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Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB® provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology—including engineering, physics, chemistry, biology, and medicine—this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.

Computational Multiscale Modeling of Multiphase Nanosystems

Computational Multiscale Modeling of Multiphase Nanosystems
  • Author : Alexander V. Vakhrushev
  • Publisher : CRC Press
  • Release Date : 2017-10-10
  • Total pages : 426
  • ISBN : 9781351800266
  • File Size : 52,9 Mb
  • Total Download : 676
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Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

Computational Modeling of Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials
  • Author : Stefan T. Bromley,Martijn A. Zwijnenburg
  • Publisher : CRC Press
  • Release Date : 2016-04-06
  • Total pages : 423
  • ISBN : 9781466576445
  • File Size : 44,6 Mb
  • Total Download : 387
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Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems. Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry. Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development.

Computational Nanotoxicology

Computational Nanotoxicology
  • Author : Agnieszka Gajewicz,Tomasz Puzyn
  • Publisher : CRC Press
  • Release Date : 2019-11-13
  • Total pages : 552
  • ISBN : 9781000680881
  • File Size : 13,6 Mb
  • Total Download : 285
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The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics), (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across), and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies recent trends in the validation of computational methods, and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges in the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling for nanotoxicology.

Advances in FDTD Computational Electrodynamics

Advances in FDTD Computational Electrodynamics
  • Author : Allen Taflove,Ardavan Oskooi,Steven G. Johnson
  • Publisher : Artech House
  • Release Date : 2013
  • Total pages : 623
  • ISBN : 9781608071708
  • File Size : 30,7 Mb
  • Total Download : 947
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Advances in photonics and nanotechnology have the potential to revolutionize humanity's ability to communicate and compute. To pursue these advances, it is mandatory to understand and properly model interactions of light with materials such as silicon and gold at the nanoscale, i.e., the span of a few tens of atoms laid side by side. These interactions are governed by the fundamental Maxwell's equations of classical electrodynamics, supplemented by quantum electrodynamics. This book presents the current state-of-the-art in formulating and implementing computational models of these interactions. Maxwell's equations are solved using the finite-difference time-domain (FDTD) technique, pioneered by the senior editor, whose prior Artech House books in this area are among the top ten most-cited in the history of engineering. This cutting-edge resource helps readers understand the latest developments in computational modeling of nanoscale optical microscopy and microchip lithography, as well as nanoscale plasmonics and biophotonics.

Soft Nanoparticles for Biomedical Applications

Soft Nanoparticles for Biomedical Applications
  • Author : José Callejas-Fernández,Joan Estelrich,Manuel Quesada-Pérez,Jacqueline Forcada
  • Publisher : Royal Society of Chemistry
  • Release Date : 2014-06-18
  • Total pages : 410
  • ISBN : 9781782625216
  • File Size : 11,7 Mb
  • Total Download : 567
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Nanoparticles are attractive for many biomedical applications such as imaging, therapeutics and diagnostics. This new book looks at different soft nanoparticles and their current and potential uses in medicine and health including magnetoliposomes, micro/nanogels, polymeric micelles, DNA particles, dendrimers and bicelles. Each chapter provides a description of the synthesis of the particles and focus on the techniques used to characterize the size, shape, surface charge, internal structure, and surface microstructure of the nanoparticles together with modeling and simulation methods. By giving a strong physical-chemical approach to the topic, readers will gain a good background into the subject and an overview of recent developments. The multidisciplinary point of view makes the book suitable for postgraduate students and researchers in physics, chemistry, and biology interested in soft matter and its uses.

Computational Pharmaceutics

Computational Pharmaceutics
  • Author : Defang Ouyang,Sean C. Smith
  • Publisher : John Wiley & Sons
  • Release Date : 2015-05-18
  • Total pages : 328
  • ISBN : 9781118573969
  • File Size : 30,9 Mb
  • Total Download : 825
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Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Computational Catalysis

Computational Catalysis
  • Author : Aravind Asthagiri,Michael Janik
  • Publisher : Royal Society of Chemistry
  • Release Date : 2014
  • Total pages : 277
  • ISBN : 9781849734516
  • File Size : 26,7 Mb
  • Total Download : 516
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This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Computational Modelling of Concrete Structures

Computational Modelling of Concrete Structures
  • Author : Günther Meschke,Bernhard Pichler,Jan G. Rots
  • Publisher : CRC Press
  • Release Date : 2018-01-31
  • Total pages : 1034
  • ISBN : 9781351726764
  • File Size : 12,5 Mb
  • Total Download : 805
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The EURO-C conference series (Split 1984, Zell am See 1990, Innsbruck 1994, Badgastein 1998, St. Johann im Pongau 2003, Mayrhofen 2006, Schladming 2010, St. Anton am Arlberg 2014, and Bad Hofgastein 2018) brings together researchers and practising engineers concerned with theoretical, algorithmic and validation aspects associated with computational simulations of concrete and concrete structures. Computational Modelling of Concrete Structures reviews and discusses research advancements and the applicability and robustness of methods and models for reliable analysis of complex concrete, reinforced concrete and pre-stressed concrete structures in engineering practice. The contributions cover both computational mechanics and computational modelling aspects of the analysis and design of concrete and concrete structures: Multi-scale cement and concrete research: experiments and modelling Aging concrete: from very early ages to decades-long durability Advances in material modelling of plain concrete Analysis of reinforced concrete structures Steel-concrete interaction, fibre-reinforced concrete, and masonry Dynamic behaviour: from seismic retrofit to impact simulation Computational Modelling of Concrete Structures is of special interest to academics and researchers in computational concrete mechanics, as well as industry experts in complex nonlinear simulations of concrete structures.

Computational Nanotechnology

Computational Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher : CRC Press
  • Release Date : 2018-09-03
  • Total pages : 537
  • ISBN : 9781439841778
  • File Size : 46,6 Mb
  • Total Download : 373
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Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB® provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology—including engineering, physics, chemistry, biology, and medicine—this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.

Modelling the Toxicity of Nanoparticles

Modelling the Toxicity of Nanoparticles
  • Author : Lang Tran,Miguel A. Bañares,Robert Rallo
  • Publisher : Springer
  • Release Date : 2017-02-06
  • Total pages : 352
  • ISBN : 9783319477541
  • File Size : 32,8 Mb
  • Total Download : 413
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In today’s nanotechnology and pharmaceutical research, alternative toxicology testing methods are crucial for ethically and commercially sound practice. This book provides practical guidelines on how to develop and validate quantitative nanostructure-toxicity relationship (QNTR) models, which are ideal for rapidly exploring the effects of a large number of variables in complex scenarios. Through contributions by academic, industrial, and governmental experts, Modelling the Toxicity of Nanoparticles delivers clear instruction on these methods and their integration and use in risk assessment. Specific topics include the physico-chemical characteristics of engineered nanoparticles, nanoparticle interactions, in vivo nanoparticle processing, and more. A much-needed practical guide, Modelling the Toxicity of Nanoparticles is a key text for researchers as well as government and industry regulators.

Computational Nanotechnology

Computational Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher : CRC Press
  • Release Date : 2017-10-12
  • Total pages : 537
  • ISBN : 1138073458
  • File Size : 15,6 Mb
  • Total Download : 266
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Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB(R) provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology--including engineering, physics, chemistry, biology, and medicine--this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.

Computational Modeling in Biomedical Engineering and Medical Physics

Computational Modeling in Biomedical Engineering and Medical Physics
  • Author : Alexandru Morega,Mihaela Morega,Alin Dobre
  • Publisher : Academic Press
  • Release Date : 2020-09-15
  • Total pages : 314
  • ISBN : 9780128178980
  • File Size : 22,9 Mb
  • Total Download : 379
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Mathematical and numerical modelling of engineering problems in medicine is aimed at unveiling and understanding multidisciplinary interactions and processes and providing insights useful to clinical care and technology advances for better medical equipment and systems. When modelling medical problems, the engineer is confronted with multidisciplinary problems of electromagnetism, heat and mass transfer, and structural mechanics with, possibly, different time and space scales, which may raise concerns in formulating consistent, solvable mathematical models. Computational Medical Engineering presents a number of engineering for medicine problems that may be encountered in medical physics, procedures, diagnosis and monitoring techniques, including electrical activity of the heart, hemodynamic activity monitoring, magnetic drug targeting, bioheat models and thermography, RF and microwave hyperthermia, ablation, EMF dosimetry, and bioimpedance methods. The authors discuss the core approach methodology to pose and solve different problems of medical engineering, including essentials of mathematical modelling (e.g., criteria for well-posed problems); physics scaling (homogenization techniques); Constructal Law criteria in morphing shape and structure of systems with internal flows; computational domain construction (CAD and, or reconstruction techniques based on medical images); numerical modelling issues, and validation techniques used to ascertain numerical simulation results. In addition, new ideas and venues to investigate and understand finer scale models and merge them into continuous media medical physics are provided as case studies. Presents the fundamentals of mathematical and numerical modeling of engineering problems in medicine Discusses many of the most common modelling scenarios for Biomedical Engineering, including, electrical activity of the heart hemodynamic activity monitoring, magnetic drug targeting, bioheat models and thermography, RF and microwave hyperthermia, ablation, EMF dosimetry, and bioimpedance methods Includes discussion of the core approach methodology to pose and solve different problems of medical engineering, including essentials of mathematical modelling, physics scaling, Constructal Law criteria in morphing shape and structure of systems with internal flows, computational domain construction, numerical modelling issues, and validation techniques used to ascertain numerical simulation results

Photoactive Inorganic Nanoparticles

Photoactive Inorganic Nanoparticles
  • Author : Julia Pérez Prieto,María González Béjar
  • Publisher : Elsevier
  • Release Date : 2019-03-15
  • Total pages : 272
  • ISBN : 0128145315
  • File Size : 27,5 Mb
  • Total Download : 209
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Nanoparticles are usually designed for specific applications and selection of the most convenient capping can be a complex task, but is crucial for successful design. In this volume, the authors discuss the selection of functional cappings to coat nanoparticles in a range of different applications. The opening chapter provides an understanding of basic aspects of surface chemistry at the nanoscale. Each following chapter covers a particular kind of capping, beginning with a basic introduction and describing characteristics such as structure, functionality, solubility, (photo)physics, and toxicity. Special emphasis is placed on how important these specific features are in the preparation of smart nanomaterials. In-depth explanations and examples are then presented, highlighting the latest results and cutting-edge research carried out with the selected capping according to the kind of nanoparticle employed (such as rare-earth doped, semiconducting, and metallic). An additional chapter focusses on computational techniques for modelling nanosurfaces. Photoactive Inorganic Nanoparticles: Surface Composition and its Role in Nanosystem Functionality will be a valuable working resource for graduate students, researchers, and industry R&D professionals working in the field of applied nanomaterials. Aids selection of the best functional cappings for particular applications Covers a broad range of application areas, including medical, biological, and materials science Provides material on computational techniques for modelling nanosurfaces

Analytical Applications of Functionalized Magnetic Nanoparticles

Analytical Applications of Functionalized Magnetic Nanoparticles
  • Author : Chaudhery Mustansar Hussain
  • Publisher : Royal Society of Chemistry
  • Release Date : 2021-08-04
  • Total pages : 629
  • ISBN : 9781839162107
  • File Size : 29,9 Mb
  • Total Download : 595
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This book summarizes recent progress due to novel functionalized magnetic nanoparticles in the analytical chemistry arena and addresses the challenges for their use in that area.

Computational Modeling: From Chemistry To Materials To Biology - Proceedings Of The 25th Solvay Conference On Chemistry

Computational Modeling: From Chemistry To Materials To Biology - Proceedings Of The 25th Solvay Conference On Chemistry
  • Author : Kurt Wuthrich,Bert Weckhuysen,Laurence Rongy,Anne De Wit
  • Publisher : World Scientific
  • Release Date : 2020-12-21
  • Total pages : 372
  • ISBN : 9789811228223
  • File Size : 18,6 Mb
  • Total Download : 223
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Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.

Mathematical Modelling and Scientific Computing with Applications

Mathematical Modelling and Scientific Computing with Applications
  • Author : Santanu Manna,Biswa Nath Datta,Sk. Safique Ahmad
  • Publisher : Springer Nature
  • Release Date : 2020-02-14
  • Total pages : 448
  • ISBN : 9789811513381
  • File Size : 26,6 Mb
  • Total Download : 810
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This book contains original research papers presented at the International Conference on Mathematical Modelling and Scientific Computing, held at the Indian Institute of Technology Indore, India, on 19–21 July 2018. Organized into 30 chapters, the book presents the recent progress and the most advanced innovations, trends, and real-world challenges encountered and solutions embraced in the applications of mathematics and scientific computing. The book will be of interests to a wide variety of researchers, students and the practicing engineers working in diverse areas of science and engineering, ranging from applied and computational mathematics, vibration problem, computer science, and numerical optimization to physics, chemistry, biology, electrical, civil, mechanical, chemical, seismology, aerospace, and medical sciences. The aim of the conference is to bring together leading academicians, scientists, researchers, engineers, and industry partners from all over the globe to exchange and share their experiences and research results on various aspects of applied mathematics and scientific computation, like, differential equation, modeling, simulation, dynamical systems, numerical analysis, matrix theory, inverse problems, and solid and fluid mechanics, computational engineering.

Practical Aspects of Computational Chemistry V

Practical Aspects of Computational Chemistry V
  • Author : Jerzy Leszczynski,Manoj K. Shukla
  • Publisher : Springer Nature
  • Release Date : 2021-10-21
  • Total pages : 292
  • ISBN : 9783030832445
  • File Size : 13,6 Mb
  • Total Download : 228
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This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.