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The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.
Nanoalloys: From Fundamentals to Emergent Applications presents and discusses the major topics related to nanoalloys at a time when the literature on the subject remains scarce. Particular attention is paid to experimental and theoretical aspects under the form of broad reviews covering the most recent developments. The book is organized into 11 chapters covering the most fundamental aspects of nanoalloys related to their synthesis and characterization, as well as their theoretical study. Aspects related to their thermodynamics and kinetics are covered as well. The coverage then moves to more specific topics, including optics, magnetism and catalysis, and finally to biomedical applications and the technologically relevant issue of self-assembly.With no current single reference source on the subject, the work is invaluable for researchers as the nanoscience field moves swiftly to full monetization. - Encapsulates physical science of structure, properties, size, composition and ordering at nanoscale, aiding synthesis of experimentation and modelling - Multi-expert and interdisciplinary perspectives on growth, synthesis and characterization of bimetallic clusters and particulates supports expansion of your current research activity into applications - Synthesizes concepts and draws links between fundamental metallurgy and cutting edge nanoscience, aiding interdisciplinary research activity
Eleven carefully selected, peer-reviewed contributions from the Virtual Conference on Computational Science (VCCS-2016) are featured in this edited book of proceedings. VCCS-2016, an annual meeting, was held online from 1st to 31st August 2016. The theme of the conference was "Computational Thinking for the Advancement of Society" and it matched the paradigm shift in the way we think. VCCS-2016 was attended by 100 participants from 20 countries. The chapters reflect a wide range of fundamental and applied research applying computational methods.
Bimetallic nanoparticles, also called nanoalloys, are at the heart of nanoscience because of their ability to tune together composition and size for specific purposes. By approaching both their physical and chemical properties, Nanoalloys: Synthesis, Structure & Properties provides a comprehensive reference to this research field in nanoscience by addressing the subject from both experimental and theoretical points of view, providing chapters across three main topics: Growth and structural properties Thermodynamics and electronic structure of nanoalloys Magnetic, optic and catalytic properties The growth and elaboration processes which are the necessary and crucial part of any experimental approach are detailed in the first chapter. Three chapters are focused on the widely used characterization techniques sensitive to both the structural arrangements and chemistry of nanoalloys. The electronic structure of nanoalloys is described as a guide of useful concepts and theoretical tools. Chapters covering thermodynamics begin with bulk alloys, going to nanoalloys via surfaces in order to describe chemical order/disorder, segregation and phase transitions in reduced dimension. Finally, the optical, magnetic and catalytic properties are discussed by focusing on nanoparticles formed with one element to track the modifications which occur when forming nanoalloys. The range and detail of Nanoalloys: Synthesis, Structure & Properties makes it an ideal resource for postgraduates and researchers working in the field of nanoscience looking to expand and support their knowledge of nanoalloys.
This book can be regarded as 'Soft computing for physicists and chemists self-taught'. It prepares the readers with a solid background of soft computing and how to adapt soft computing techniques to problem solving in physical and chemical research. Soft computing methods have been little explored by researchers in physical and chemical sciences primarily because of the absence of books that bridge the gap between the traditional computing paradigm pursued by researchers in science and the new soft computing paradigm that has emerged in computer science. This book is the interface between these primary sources and researchers in physics and chemistry.
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
This book presents recent advances in computational optimization. Our everyday life is unthinkable without optimization. We try to minimize our effort and to maximize the achieved profit. Many real-world and industrial problems arising in engineering, economics, medicine and other domains can be formulated as optimization tasks. The book is a comprehensive collection of extended contributions from the Workshops on Computational Optimization 2020. The book includes important real problems like modeling of physical processes, workforce planning, parameter settings for controlling different processes, transportation problems, wireless sensor networks, machine scheduling, air pollution modeling, solving multiple integrals and systems of differential equations which describe real processes, solving engineering problems. It shows how to develop algorithms for them based on new intelligent methods like evolutionary computations, ant colony optimization, constrain programming and others. This research demonstrates how some real-world problems arising in engineering, economics and other domains can be formulated as optimization problems.
The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.com
This book presents some of the latest achievements in nanotechnology and nanomaterials from leading researchers in Ukraine, Europe, and beyond. It features selected peer-reviewed contributions from participants in the 4th International Science and Practice Conference Nanotechnology and Nanomaterials (NANO2016) held in Lviv, Ukraine on August 24-27, 2016. The International Conference was organized jointly by the Institute of Physics of the National Academy of Sciences of Ukraine, Ivan Franko National University of Lviv (Ukraine), University of Tartu (Estonia), University of Turin (Italy), and Pierre and Marie Curie University (France). Internationally recognized experts from a wide range of universities and research institutions share their knowledge and key results on topics ranging from nanooptics, nanoplasmonics, and interface studies to energy storage and biomedical applications.
This book provides the detail information about nanoparticles, their types, characterization techniques such as TEM, FESEM, AFM, XRD etc. nanogenotoxicity, metal and metal oxide nanoparticle’s toxicity, physical and chemical characterization of nanomaterials, entry routes, cell-nano interaction studies, possible impacts to the human kind, and on the methods of evaluating the toxicity. It puts together comprehensive and up-to-date information about sustainable approaches in making an eco-friendly environment using advanced nanotechnologies. It educated readers about the new frontiers and scope of employing various state-of-art nano-technologies to clean-up and save our environment. This book will be of interest to teachers, researchers, environmental biotechnologists, capacity builders and policymakers. Also the book serves as additional reading material for undergraduate and graduate students of agriculture, environmental sciences, environmental engineering and biotechnology.