Multiscale Simulation Methods for Nanomaterials

Scattering-based numerical methods are increasingly applied to the numerical simulation of distributed time-dependent physical systems. These methods, which possess excellent stability and stability verification properties, have appeared in various guises as the transmission line matrix (TLM) method, multidimensional wave digital (MDWD) filtering and digital waveguide (DWN) methods. This text provides a unified framework for all of these techniques and addresses the question of how they are related to more standard numerical simulation techniques. Covering circuit/scattering models in electromagnetics, transmission line modelling, elastic dynamics, as well as time-varying and nonlinear systems, this book highlights the general applicability of this technique across a variety of disciplines, as well as the inter-relationships between simulation techniques and digital filter design. provides a comprehensive overview of scattering-based numerical integration methods. reviews the basics of classical electrical network theory, wave digital filters, and digital waveguide networks. discusses applications for time-varying and nonlinear systems. includes an extensive bibliography containing over 250 references. Mixing theory and application with numerical simulation results, this book will be suitable for both experts and readers with a limited background in signal processing and numerical techniques.

Mark H.A. Davis introduced the Piecewise-Deterministic Markov Process (PDMP) class of stochastic hybrid models in an article in 1984. Today it is used to model a variety of complex systems in the fields of engineering, economics, management sciences, biology, Internet traffic, networks and many more. Yet, despite this, there is very little in the way of literature devoted to the development of numerical methods for PDMDs to solve problems of practical importance, or the computational control of PDMPs. This book therefore presents a collection of mathematical tools that have been recently developed to tackle such problems. It begins by doing so through examples in several application domains such as reliability. The second part is devoted to the study and simulation of expectations of functionals of PDMPs. Finally, the third part introduces the development of numerical techniques for optimal control problems such as stopping and impulse control problems.

This book is divided into four main sections thoroughly analyzing the use of nanomaterials for water, air and soil solutions, and emphasizing environmental risks. Providing background on nanomaterials' two-decade study, it discusses the characterization and application of unconventional disinfectants, called antimicrobial nanomaterials, which fall into three categories and, while seemingly harmless, have potential hazards if applied improperly. Special attention is given to the process of remediation, synthetics techniques, and properties of nanomaterials, with examples to which new and trained readers in the field can relate and understand. an interdisciplinary approach, aimed at scientists in physical chemistry, nanotechnology, and environmental sciences includes applications of non-conventional techniques in environmental protection furthers the development of applied nanoscience and nanotechnology suggests new industrial projects and university courses addressing nanotechnology in and for the environment includes applications for water, air and soil protection

In a probabilistic model, a rare event is an event with a very small probability of occurrence. The forecasting of rare events is a formidable task but is important in many areas. For instance a catastrophic failure in a transport system or in a nuclear power plant, the failure of an information processing system in a bank, or in the communication network of a group of banks, leading to financial losses. Being able to evaluate the probability of rare events is therefore a critical issue. Monte Carlo Methods, the simulation of corresponding models, are used to analyze rare events. This book sets out to present the mathematical tools available for the efficient simulation of rare events. Importance sampling and splitting are presented along with an exposition of how to apply these tools to a variety of fields ranging from performance and dependability evaluation of complex systems, typically in computer science or in telecommunications, to chemical reaction analysis in biology or particle transport in physics. Graduate students, researchers and practitioners who wish to learn and apply rare event simulation techniques will find this book beneficial.

The major topical and societal issues of energy transition and environmental conservation have benefited from the contribution of nanotechnologies and nanomaterials. Nanomaterials, including carbon-based newcomers, have helped to improve in particular the performance of energy storage and conversion devices.
Some of these nanomaterials, including fullerenes, carbon nanotubes, nanodiamonds and carbon dots, were discovered well before the 2000s. Others are more recent, including graphene (the leading material of the 21st century) as well as many mineral materials developed at the nano scale: atomic clusters, metal or semiconductor nanoparticles, two-dimensional inorganic materials, metal-organic frameworks (MOF) and luminescent quantum dots. All of these are involved in the realization of devices for energy purposes.
Nanotechnology and Nanomaterials for Energy provides a critical analysis of the latest work in the fields of batteries, photovoltaics, fuel cells and catalysis as well as lighting, with the advent of light-emitting diodes.

With the rapid development in nanotechnology, it is now possible to modulate the physical and chemical properties of nanomaterials with molecular recognition and catalytic functional applications. Such research efforts have resulted in a huge number of catalytic platforms for a broad range of analytes ranging from metal ions, small molecules, ionic liquid and nucleic acids down to proteins. Functionalized nanomaterials (FNMs) have important applications in the environmental, energy and healthcare sectors. Strategies for the synthesis of FNMs have contributed immensely to the textile, construction, cosmetics, biomedical and environmental industries among others. This book highlights the design of functionalized nanomaterials with respect to recent progress in the industrial arena and their respective applications. It presents an inclusive overview encapsulating FNMs and their applications to give the reader a systematic and coherent picture of nearly all relevant up-to-date advancements. Herein, functionalization techniques and processes are presented to enhance nanomaterials that can substantially affect the performance of procedures already in use and can deliver exciting consumer products to match the current lifestyle of modern society.

Presents novel, nanotechnology-based solutions for urgent environmental engineering problems Clear and concise from beginning to end, this book focuses on the design and application of artificially intelligent nanomaterials, which help in solving many tangible environmental problems?especially water and air pollution. It lays out the design concepts, major chemical principles, and materials considerations of artificially intelligent nanomaterials for environmental engineering, and provides proof-of-concept examples such as improved filtration membranes, nanofibrous air filters, and molecularly imprinted nanomaterials. Artificially Intelligent Nanomaterials: For Environmental Engineering starts by describing the background of environmental nanotechnology, the rise of Artificial Intelligence (AI), and the current status of AI in environmental engineering. It then looks at: intelligently functional materials and responsive mechanisms; designing filtration membranes with responsive gates; switchable wettability materials for controllable oil/water separation; and self-healing materials for environmental applications. The book continues with chapters that examine: emerging nanofibrous air filters for PM2. 5 removal; self-propelled nanomotors for environmental applications; molecular imprinting in wastewater treatment; and emerging synergistically multifunctional and all-in-one nanomaterials and nanodevices in advanced environmental applications. -Presents the state-of-the-art in environmental technology and puts forward bold ideas for its advancement -Addresses global challenges, including all important water and air quality which are critical for human health and a sustainable future -Concentrates on nanotechnology-enabled solutions for pollutant removal from water and air Artificially Intelligent Nanomaterials: For Environmental Engineering is an ideal book for undergraduates, graduates, scientists, and professionals in the fields of environmental science, material science, chemistry, and chemistry engineering.

With the proliferation of electronic devices, the world will need to double its energy supply by 2050. This book addresses this challenge and discusses synthesis and characterization of carbon nanomaterials for energy conversion and storage. Addresses one of the leading challenges facing society today as we steer away from dwindling supplies of fossil fuels and a rising need for electric power due to the proliferation of electronic products Promotes the use of carbon nanomaterials for energy applications Systematic coverage: synthesis, characterization, and a wide array of carbon nanomaterials are described Detailed descriptions of solar cells, electrodes, thermoelectrics, supercapacitors, and lithium-ion-based storage Discusses special architecture required for energy storage including hydrogen, methane, etc.

The first book to paint a complete picture of the challenges of processing functional nanomaterials for printed electronics devices, and additive manufacturing fabrication processes. Following an introduction to printed electronics, the book focuses on various functional nanomaterials available, including conducting, semi-conducting, dielectric, polymeric, ceramic and tailored nanomaterials. Subsequent sections cover the preparation and characterization of such materials along with their formulation and preparation as inkjet inks, as well as a selection of applications. These include printed interconnects, passive and active modules, as well as such high-tech devices as solar cells, transparent electrodes, displays, touch screens, sensors, RFID tags and 3D objects. The book concludes with a look at the future for printed nanomaterials. For all those working in the field of printed electronics, from entrants to specialized researchers, in a number of disciplines ranging from chemistry and materials science to engineering and manufacturing, in both academia and industry.

The only textbook that applies thermodynamics to real-world process engineering problems This must-read for advanced students and professionals alike is the first book to demonstrate how chemical thermodynamics work in the real world by applying them to actual engineering examples. It also discusses the advantages and disadvantages of the particular models and procedures, and explains the most important models that are applied in process industry. All the topics are illustrated with examples that are closely related to practical process simulation problems. At the end of each chapter, additional calculation examples are given to enable readers to extend their comprehension. Chemical Thermodynamics for Process Simulation instructs on the behavior of fluids for pure fluids, describing the main types of equations of state and their abilities. It discusses the various quantities of interest in process simulation, their correlation, and prediction in detail. Chapters look at the important terms for the description of the thermodynamics of mixtures; the most important models and routes for phase equilibrium calculation; models which are applicable to a wide variety of non-electrolyte systems; membrane processes; polymer thermodynamics; enthalpy of reaction; chemical equilibria, and more. -Explains thermodynamic fundamentals used in process simulation with solved examples -Includes new chapters about modern measurement techniques, retrograde condensation, and simultaneous description of chemical equilibrium -Comprises numerous solved examples, which simplify the understanding of the often complex calculation procedures, and discusses advantages and disadvantages of models and procedures -Includes estimation methods for thermophysical properties and phase equilibria thermodynamics of alternative separation processes -Supplemented with MathCAD-sheets and DDBST programs for readers to reproduce the examples Chemical Thermodynamics for Process Simulation is an ideal resource for those working in the fields of process development, process synthesis, or process optimization, and an excellent book for students in the engineering sciences.