Download or read book Energy Landscapes of Nanoscale Systems written by David J. Wales and published by Elsevier. This book was released on 2022-06-08 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge transfer that is a key strength of the energy landscape approach. To reflect the breadth of this field, contributions include applications for clusters, biomolecules, crystal structure prediction and glassy materials. Chapters highlighting new methodologies, especially enhanced sampling techniques are included. In particular, the development and application of global optimization for structure prediction, methods for treating broken ergodicity on multifunnel landscapes, and treatment of rare event dynamics that reflect the state-of-the-art are featured. This book is an important reference source for materials scientists and energy engineers who want to understand more about how nanotechnology applies to the energy landscape approach. This volume is dedicated to Prof. Roy L. Johnston, who was formerly Co-Editor of the Frontiers of Nanoscience series, and who passed away in 2019. Outlines applications and advances in theory and simulation of energy systems at the nanoscale Explores how the energy landscapes approach is being applied to nanoscale materials Assesses major challenges in applying nanomaterials for energy applications on an industrial scale

Download or read book Understanding and Designing Complex Potential Energy Landscapes Across the Nanoscale written by Yan Yang and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, I will discuss four projects I participated during my Ph.D. study, with an emphasis on understanding and designing complex energy landscape between molecules and materials across nanoscale. These research projects are organized into four chapters: Chapter 1: Designer Potential Energy Surfaces via Programmable Magnetic Interactions; Chapter 2: Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials; Chapter 3: Non-Additivity and Finite-Size Effects in the Polarizabilities and Dispersion Coefficients of the Fullerenes; Chapter 4: Competitive Adsorption as a Route to Area-Selective Deposition. In Chapter 1, we explore how programmable magnetostatic interactions can be used in the rational design of Potential Energy Surfaces (PES) with targeted features. We first explore the PES design space that is accessible with small patterned magnetic arrays via forward and exhaustive enumeration, and characterize the resulting PES by the number, locations, and depths of the PES critical points. This is followed by a detailed investigation into the inverse problem-identification of magnetic patterns that correspond to PES with predefined features-using simulated annealing Monte Carlo (SA-MC) methods. In doing so, we demonstrate a robust theoretical and conceptual paradigm that enables forward and inverse PES engineering with precise control over the critical points and other salient surface features, thereby paving the way towards directed self-assembly using programmable magnetic interactions. As the magnetic interactions are scale-invariant, this approach can essentially scale down to the nanoscale. In Chapter 2, we investigate the influence of void space in porous twodimensional (2D) molecules and materials systems to the van der Waals (vdW) scaling landscape [1]. Analytical and numerical models presented herein demonstrate that the mere presence of a pore leads to markedly different vdW scaling across non-asymptotic distances, with certain relative pore sizes yielding effective power laws ranging from simple monotonic decay to the formation of minima, extended plateaus, and even maxima. These models are in remarkable agreement with first-principles approaches for the 2D building blocks of covalent organic frameworks (COFs), and reveal that COF macrocycle dimers and periodic bilayers exhibit unique vdW scaling behavior that is quite distinct from their non-porous analogs. These findings extend across a range of distances relevant to the nanoscale, and represent a hitherto unexplored avenue towards governing the self-assembly of complex nanostructures from porous 2D molecules and materials. In Chapter 3, we explore the nonadditivity and finite-size effect in a series of popular fullerene molecules [2]. We compute the static isotropic polarizability series (l with l = 1, 2, 3) for the C60-C84 fullerenes using finite-field derivative techniques and density functional theory (DFT), and quantitatively assess the intrinsic non-additivity in these fundamental response properties. By comparing against classical models of the fullerenes as conducting spherical shells (or solid spheres) of uniform electron density, a detailed critical analysis of the derived effective scaling laws (α1~ N^1.2, α2~N^2.0, α3~N^2.7) demonstrates that the electronic structure of finite-sized fullerenes-a unique dichotomy of electron confinement and delocalization effects due to their quasispherical cage-like structures and encapsulated void spaces-simultaneously limits and enhances their quantum mechanical response to electric field perturbations. Corresponding frequency-dependent polarizabilities are obtained by inputting the ` series into the hollow sphere model (within the modified single frequency approximation), and used to compute the molecular dispersion coefficients (Cn with n = 6, 8, 9, 10) need to describe the non-trivial vdW interactions in fullerene-based systems. Using first-order perturbation theory in conjuction with >140,000 DFT calculations, we also computed the non-negligible zero-point vibrational contributions to a1 in C60 and C70, thereby enabling a more accurate and direct comparison between theory and experiment for these quintessential nanostructures. In Chapter 4, we explore the use of competitive adsorption to facilitate area-selective deposition (ASD) [3,4]. ASD has the potential to enable next-generation manufacturing and patterning at the 5 nm node and beyond, with direct energy-related applications in solar cells, batteries, fuel cells, supercapacitors, catalysts, and sensors. Well-known for its ability to deposit atomically thin films with Angstrom scale precision along the growth direction and conformally over complex 3D substrates, ALD has already emerged as a key process in nanomanufacturing. In this regard, the range and scope of ALD-based applications and capabilities can be substantially extended by also controlling the in-plane growth, a timely and significant development that can be realized via ASD processes that depend on the chemical composition of the underlying surface. In this joint theoretical-experimental work (with the Engstrom Group at Cornell), competitive adsorption strategies will be leveraged to enable AS-ALD by blocking the dissociative chemisorption of the metal-containing precursor. In this approach, the co-adsorbate must differentiate between two competing surfaces by binding more strongly to one over the other. We computationally identified a series of co-adsorbates that can induce selectivity during chemical vapor deposition (CVD) and ALD process using dispersion-inclusive DFT, and used two of these co-adsorbates to achieve a deposition of ~30nm of a thin film on the desired growth surface using AS-CVD and 1.5nm using AS-ALD.

Download or read book Molecular and Nanoscale Systems for Energy Conversion written by Sergei Dmitrievich Varfolomeev and published by . This book was released on 2008 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications written by Luis L. Bonilla and published by Springer. This book was released on 2018-06-20 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume gathers selected contributions from the participants of the Banff International Research Station (BIRS) workshop Coupled Mathematical Models for Physical and Biological Nanoscale Systems and their Applications, who explore various aspects of the analysis, modeling and applications of nanoscale systems, with a particular focus on low dimensional nanostructures and coupled mathematical models for their description. Due to the vastness, novelty and complexity of the interfaces between mathematical modeling and nanoscience and nanotechnology, many important areas in these disciplines remain largely unexplored. In their efforts to move forward, multidisciplinary research communities have come to a clear understanding that, along with experimental techniques, mathematical modeling and analysis have become crucial to the study, development and application of systems at the nanoscale. The conference, held at BIRS in autumn 2016, brought together experts from three different communities working in fields where coupled mathematical models for nanoscale and biosystems are especially relevant: mathematicians, physicists (both theorists and experimentalists), and computational scientists, including those dealing with biological nanostructures. Its objectives: summarize the state-of-the-art; identify and prioritize critical problems of major importance that require solutions; analyze existing methodologies; and explore promising approaches to addressing the challenges identified. The contributions offer up-to-date introductions to a range of topics in nano and biosystems, identify important challenges, assess current methodologies and explore promising approaches. As such, this book will benefit researchers in applied mathematics, as well as physicists and biologists interested in coupled mathematical models and their analysis for physical and biological nanoscale systems that concern applications in biotechnology and medicine, quantum information processing and optoelectronics.

Download or read book Proteins written by David M. Leitner and published by CRC Press. This book was released on 2009-09-28 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational modeling can provide a wealth of insight into how energy flow in proteins mediates protein function. Computational methods can also address fundamental questions related to molecular signaling and energy flow in proteins. Proteins: Energy, Heat and Signal Flow presents state-of-the-art computational strategies for studying energy redi

Download or read book Electrical Transport in Nanoscale Systems written by Massimiliano Di Ventra and published by Cambridge University Press. This book was released on 2008-08-07 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a huge increase in the research and development of nanoscale science and technology. Central to the understanding of the properties of nanoscale structures is the modeling of electronic conduction through these systems. This graduate textbook provides an in-depth description of the transport phenomena relevant to systems of nanoscale dimensions. In this textbook the different theoretical approaches are critically discussed, with emphasis on their basic assumptions and approximations. The book also covers information content in the measurement of currents, the role of initial conditions in establishing a steady state, and the modern use of density-functional theory. Topics are introduced by simple physical arguments, with particular attention to the non-equilibrium statistical nature of electrical conduction, and followed by a detailed formal derivation. This textbook is ideal for graduate students in physics, chemistry, and electrical engineering.

Download or read book Energy Landscapes written by David Wales and published by Cambridge University Press. This book was released on 2003 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: A self-contained account of energy landscape theory aimed at graduate students and researchers.

Download or read book Soft Matter And Biomaterials On The Nanoscale The Wspc Reference On Functional Nanomaterials Part I In 4 Volumes written by and published by World Scientific. This book was released on 2020-06-24 with total page 1885 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is indexed in Chemical Abstracts ServiceSoft and bio-nanomaterials offer a tremendously rich behavior due to the diversity and tailorability of their structures. Built from polymers, nanoparticles, small and large molecules, peptoids and other nanoscale building blocks, such materials exhibit exciting functions, either intrinsically or through the engineering of their organization and combination of blocks. Thus, it is not surprising that a variety of challenges, for example, in energy storage, environment protection, advanced manufacturing, purification and healthcare, can be addressed using these materials. The recent advances in understanding the behavior of soft matter and biomaterials are being actively translated into functional materials systems and devices, which take advantages of newly discovered and specifically created morphologies with desired properties. This major reference work presents a detailed overview of recent research developments on fundamental and application-inspired aspects of soft and bio-nanomaterials and their emerging functions, and will be divided into four volumes: Vol 1: Soft Matter under Geometrical Confinement: From Fundamentals at Planar Surfaces and Interfaces to Functionalities of Nanoporous Materials; Vol 2: Polymers on the Nanoscale: Nano-structured Polymers and Their Applications; Vol 3: Bio-Inspired Nanomaterials: Nanomaterials Built from Biomolecules and Using Bio-derived Principles; Vol 4: Nanomedicine: Nanoscale Materials in Nano/Bio Medicine.

Download or read book Nanoscale Applications for Information and Energy Systems written by Anatoli Korkin and published by Springer Science & Business Media. This book was released on 2012-10-28 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoscale Applications for Information and Energy Systems presents nanotechnology fundamentals and applications in the key research areas of information technology (electronics and photonics) and alternative (solar) energy: plasmonics, photovoltaics, transparent conducting electrodes, silicon electroplating, and resistive switching. The three major technology areas – electronics, photonics, and solar energy – are linked on the basis of similar applications of nanostructured materials in research and development. By bridging the materials physics and chemistry at the atomic scale with device and system design, integration, and performance requirements, tutorial chapters from worldwide leaders in the field provide a coherent picture of theoretical and experimental research efforts and technology development in these highly interdisciplinary areas.

Download or read book Nanoscale Materials and Devices for Electronics Photonics and Solar Energy written by Anatoli Korkin and published by Springer. This book was released on 2015-08-26 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents research dedicated to solving scientific and technological problems in many areas of electronics, photonics and renewable energy. Progress in information and renewable energy technologies requires miniaturization of devices and reduction of costs, energy and material consumption. The latest generation of electronic devices is now approaching nanometer scale dimensions; new materials are being introduced into electronics manufacturing at an unprecedented rate; and alternative technologies to mainstream CMOS are evolving. The low cost of natural energy sources have created economic barriers to the development of alternative and more efficient solar energy systems, fuel cells and batteries. Nanotechnology is widely accepted as a source of potential solutions in securing future progress for information and energy technologies. Nanoscale Materials and Devices for Electronics, Photonics and Solar Energy features chapters that cover the following areas: atomic scale materials design, bio- and molecular electronics, high frequency electronics, fabrication of nanodevices, magnetic materials and spintronics, materials and processes for integrated and subwave optoelectronics, nanoCMOS, new materials for FETs and other devices, nanoelectronics system architecture, nano optics and lasers, non-silicon materials and devices, chemical and biosensors,quantum effects in devices, nano science and technology applications in the development of novel solar energy devices, and fuel cells and batteries.

Download or read book Mechanical Stress on the Nanoscale written by Margrit Hanbücken and published by John Wiley & Sons. This book was released on 2011-12-07 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bringing together experts from the various disciplines involved, this first comprehensive overview of the current level of stress engineering on the nanoscale is unique in combining the theoretical fundamentals with simulation methods, model systems and characterization techniques. Essential reading for researchers in microelectronics, optoelectronics, sensing, and photonics.

Download or read book Structural Transitions in Nanoscale Systems written by Mina Yoon and published by . This book was released on 2004 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Cavitation written by Sivakumar Manickam and published by CRC Press. This book was released on 2014-08-05 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: As nanomaterials and their end products occupy the pinnacle position of consumer markets, it becomes vital to analyze their generation processes. One of the green chemistry principles underlines the need for unusual energy sources to generate them. Utilizing the extreme energy from the collapse of cavitation bubbles, generated by either ultrasound or hydrodynamic forces, for the generation of nanomaterials is a merit to consider in this "Green Chemical Processing Era." A wide range of nanomaterials have been developed in the past decade using cavitation or coupling cavitation with other techniques such as microwave, photochemistry, and electrochemistry, resulting in nanomaterials with unique morphologies, reduced size, narrow size distribution, and innumerous advantages. While a few currently available books deal with the fundamental aspects of cavitation and sonochemistry, this book is devoted specifically to the technologically important nanomaterials obtained by cavitation.

Download or read book Ultrafast Dynamics at the Nanoscale written by Stefan Haacke and published by CRC Press. This book was released on 2017-01-06 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ultrafast Dynamics at the Nanoscale provides a combined experimental and theoretical insight into the molecular-level investigation of light-induced quantum processes in biological systems and nanostructured (bio)assemblies. Topics include DNA photostability and repair, photoactive proteins, biological and artificial light-harvesting systems, plasmonic nanostructures, and organic photovoltaic materials, whose common denominator is the key importance of ultrafast quantum effects at the border between the molecular scale and the nanoscale. The functionality and control of these systems have been under intense investigation in recent years in view of developing a detailed understanding of ultrafast nanoscale energy and charge transfer, as well as fostering novel technologies based on sustainable energy resources. Both experiment and theory have made big strides toward meeting the challenge of these truly complex systems. This book, thus, introduces the reader to cutting-edge developments in ultrafast nonlinear optical spectroscopies and the quantum dynamical simulation of the observed dynamics, including direct simulations of two-dimensional optical experiments. Taken together, these techniques attempt to elucidate whether the quantum coherent nature of ultrafast events enhances the efficiency of the relevant processes and where the quantum–classical boundary sets in, in these high-dimensional biological and material systems. The chapters contain well-illustrated accounts of the authors’ research work, including didactic introductory material, and address a multidisciplinary audience from chemistry, physics, biology, and materials sciences. The book is, therefore, a must-have for graduate- and postgraduate-level researchers who wish to learn about molecular nanoscience from a combined spectroscopic and theoretical viewpoint.

Download or read book Micro and Nanoscale Fluid Mechanics written by Brian J. Kirby and published by Cambridge University Press. This book was released on 2010-07-26 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text focuses on the physics of fluid transport in micro- and nanofabricated liquid-phase systems, with consideration of gas bubbles, solid particles, and macromolecules. This text was designed with the goal of bringing together several areas that are often taught separately - namely, fluid mechanics, electrodynamics, and interfacial chemistry and electrochemistry - with a focused goal of preparing the modern microfluidics researcher to analyse and model continuum fluid mechanical systems encountered when working with micro- and nanofabricated devices. This text serves as a useful reference for practising researchers but is designed primarily for classroom instruction. Worked sample problems are included throughout to assist the student, and exercises at the end of each chapter help facilitate class learning.

Download or read book Computational Modelling of Nanoparticles written by Stefan T. Bromley and published by Elsevier. This book was released on 2018-09-12 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Energy and Water Development Appropriations for 2010 Dept of Energy fiscal year 2010 justifications written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2009 with total page 1364 pages. Available in PDF, EPUB and Kindle. Book excerpt: