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David I.A. Millar's thesis explores the effects of extreme conditions on energetic materials. His study identifies and structurally characterises new polymorphs obtained at high pressures and/or temperatures. The performance of energetic materials (pyrotechnics, propellants and explosives) can depend on a number of factors including sensitivity to detonation, detonation velocity, and chemical and thermal stability. Polymorphism and solid-state phase transitions may therefore have significant consequences for the performance and safety of energetic materials. In order to model the behaviour of these important materials effectively under operational conditions it is essential to obtain detailed structural information at a range of temperatures and pressures.
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
A comprehensive guide to carbon inside Earth - its quantities, movements, forms, origins, changes over time and impact on planetary processes. This title is also available as Open Access on Cambridge Core.
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Hybrid organic-inorganic perovskites (HOIPs) have attracted substantial interest due to their chemical variability, structural diversity and favorable physical properties the past decade. This materials class encompasses other important families such as formates, azides, dicyanamides, cyanides and dicyanometallates. The book summarizes the chemical variability and structural diversity of all known hybrid organic-inorganic perovskites subclasses including halides, azides, formates, dicyanamides, cyanides and dicyanometallates. It also presents a comprehensive account of their intriguing physical properties, including photovoltaic, optoelectronic, dielectric, magnetic, ferroelectric, ferroelastic and multiferroic properties. Moreover, the current challenges and future opportunities in this exciting field are also been discussed. This timely book shows the readers a complete landscape of hybrid organic-inorganic pervoskites and associated multifuctionalities.
Since their discovery more than a decade ago, carbon nanotubes (CNTs) have held scientists and engineers in captive fascination, seated on the verge of enormous breakthroughs in areas such as medicine, electronics, and materials science, to name but a few. Taking a broad look at CNTs and the tools used to study them, Carbon Nanotubes: Properties and Applications comprises the efforts of leading nanotube researchers led by Michael O’Connell, protégé of the late father of nanotechnology, Richard Smalley. Each chapter is a self-contained treatise on various aspects of CNT synthesis, characterization, modification, and applications. The book opens with a general introduction to the basic characteristics and the history of CNTs, followed by discussions on synthesis methods and the growth of “peapod” structures. Coverage then moves to electronic properties and band structures of single-wall nanotubes (SWNTs), magnetic properties, Raman spectroscopy of electronic and chemical behavior, and electromechanical properties and applications in NEMS (nanoelectromechanical systems). Turning to applications, the final sections of the book explore mechanical properties of SWNTs spun into fibers, sidewall functionalization in composites, and using SWNTs as tips for scanning probe microscopes. Taking a fresh look at this burgeoning field, Carbon Nanotubes: Properties and Applications points the way toward making CNTs commercially viable.
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
The amount of energy required to satisfy the demands of the human population may not be able to be supplied solely by fossil fuels as the world population continues to rise and the supply of fossil fuels starts to decline. Lithium-ion batteries (LIBs), since being suggested as commercialized energy storage systems by Sony company in the 1990s, have been considered an important device in alternative energy solutions owing to their high energy density, wide working voltage, long cycling life, and low self-discharge rate. Improvement of the performance of these high energy chemical systems is directly linked to the understanding and improving the complex physical and chemical phenomena and exchanges that take place at their different interfaces. Surfaces or interfaces, which means structures built between dissimilar media such as liquids and solids, and interphases, which means structures formed within these dissimilar media, present significant challenges for their study and understanding since these are the regions where myriad events such as electron transfer, ion transfer and migration, reactions, and solvation/desolvation processes occur and significantly alter their configuration. A detailed understanding of battery chemistry, especially the formation of a solid electrolyte interphase (SEI)--a thin passivation layer which is generated during the first charge cycle due to the reduction of electrolytes--is still elusive. It is well known that the SEI has a strong influence on the battery performance characteristics, such as irreversible capacity, safety, and cycle life, when the SEI is a thin layer between the liquid electrolytes and anode surfaces formed by the electrochemical reductive decomposition reaction of the electrolyte during the initial few cycles. A stable SEI with full surface coverage over the electrode is important for achieving optimal electrochemical performances of Li-ion batteries. Understanding the SEI is quite challenging due to its complicated and amorphous structure. In order to investigate the physical and chemical interactions at the interfaces of energy storage devices such as Li-ion batteries a, we used ReaxFF reactive molecular dynamics simulations in the following two research areas: 1. In the last decade silicon has attracted significant attention as a potential next generation anode material for Li-ion batteries (LIBs) due to its high theoretical specific capacity (3579 mAh/g (Li15Si4)) compared to that of the commonly used graphite (372 mAh/g). However, despite the apparent attractiveness of Si in view of its application in LIBs, it is known to suffer from severe degradation problems which lead to performance losses of Si-based anodes, and the electrochemical outcome of the degradation is well documented in the literature: rapid capacity fading of the anode accompanied by the increased internal resistance of the cell. Full utilization of silicon's potential as an anode material is thus prevented by incomplete understanding of the degradation mechanisms and the resulting inability to implement effective mitigation tactics. To study the Si anode degradation at the anode/electrolyte interface, we have developed a ReaxFF reactive force field simulation protocol. In this protocol, a delithiation algorithm is employed. This novel systematic delithiation algorithm helps to capture the effect of different delithiation rates, which plays an important role in the irreversible structural change of delithiated Si. Besides, the fundamental of degradation was investigated by analyzing the relationship between the depth of discharge and corresponding volume and structural changes at different rates. 2. The SEI (solid-electrolyte interphase) is important for protecting silicon anodes in batteries from losing both silicon and electrolyte through side reactions. A major issue with this technology is SEI breakdown caused by cracking in silicon particles. A strategy is presented for creating a self-sealing SEI that automatically covers and protects the cracked surface of silicon microparticle anodes by bonding an ion pair to the silicon surface. The cations in the bond prevent silicon-electrolyte reactions while the anions migrate to the cracked surface and decompose more easily than the electrolyte. The SEI formed in this way has a double layer structure with a high concentration of lithium fluoride in the inner layer. To study the electrode electrolyte reactions at the anode/electrolyte interface, we have developed ReaxFF reactive force field parameter sets to organic electrolyte species such as ethylene carbonate, N-methyl-N-propyl pyrrolidinium bis(fluorosulfonyl)imide (PYR13FSI), LiPF6 salt and lithium-Silicon oxygen electrode. Density Functional Theory (DFT) data describing Li-associated initiation reactions for the organic electrolytes and bonding energies of Li-electrolyte structures were generated and added to ReaxFF training data and subsequently, we trained the ReaxFF parameters with the aim to find the optimal reproduction of the DFT data. This force field is capable of distinguishing Li interaction with electrolyte in presence of self-sealing layer. Moreover, these findings provide a new way to design a stable SEI at the highly dynamic electrode-electrolyte interface. In addition to this battery work, we also studied halogen interaction with platinum surfaces, a system that has received considerable attention in catalysis and semiconductor mannufacturing. These halogen gases are applied as platinum mobilizers in both deposition and corrosion or etching processes since PtCl4 adsorption from an electrolyte and subsequent reduction to metallic Pt clusters is an electrochemical pathway for obtaining highly dispersed, catalytically active Pt surfaces. A novel ReaxFF reactive force field has been developed to understand the size and shape-dependent properties of platinum nanoparticles for the design of nanoparticle-based applications. The ReaxFF force field parameters are fitted against a quantum mechanical (QM) training set containing the adsorption energy of Cl and dissociative HCl on Pt (100) and Pt (111), the energy-volume relations of PtCl2 crystals, and Cl diffusion on Pt (100) and Pt (111). ReaxFF accurately reproduces the QM training set for structures and energetics of small clusters and PtClx crystals. The predictive capacity of the force field was manifested in molecular dynamics simulations of the Cl2 and HCl molecules interactions on the (100) and)111(surfaces of c-Pt crystalline solid slabs. The etching ratio between HCl and Cl2 are compared to experimental results, and satisfactory results are obtained, indicating that this ReaxFF protocol provides a useful tool for studying the atomistic-scale details of the etching process.
Handbook on the Physics and Chemistry of Rare Earths is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science, and physics. The main emphasis of the handbook is on rare earth elements [Sc, Y and the lanthanides (La through Lu)], but whenever relevant, information is also included on the closely related actinide elements. The individual chapters are comprehensive, broad, up-to-date, critical reviews written by highly experienced invited experts. The series, which was started in 1978 by Professor Karl A. Gschneidner Jr., combines and integrates both the fundamentals and applications of these elements, now publishing two volumes a year.