Download or read book From Molecular Dynamics To Combustion Chemistry Proceedings Of The Conference written by R Naseem and published by World Scientific. This book was released on 1992-10-09 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combustion science in general and combustion chemistry in particular, have seen a resurgence of interest in recent years due to the importance of energy and pollution problems in modern society. Leading authorities in combustion science and related fields have contributed to this volume which reviews elementary reactions in combustion systems, dynamics of molecules, wave propagation in chemical reactions, chemistry of fuel rich combustion and modelling and simulation of combustion processes involving detailed chemistry and new developments in laser diagnostics.
Download or read book From Molecular Dynamics to Combustion Chemistry written by R. Naseem and published by . This book was released on 1992 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book From Molecular Dynamics to Combustion Chemistry written by Naseem K. Rahman and published by World Scientific Publishing Company Incorporated. This book was released on 1992-01-01 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book From Molecular Dynamics to Combustion Chemistry written by International Institute for Pure and Applied Chemistry and published by . This book was released on 1992 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book From Molecular Dynamics to Combustion Chemistry written by S. Carra and published by . This book was released on 1992 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemical Dynamics In Extreme Environments written by Rainer A Dressler and published by World Scientific. This book was released on 2001-03-05 with total page 631 pages. Available in PDF, EPUB and Kindle. Book excerpt: As computing power increases, a growing number of macroscopic phenomena are modeled at the molecular level. Consequently, new requirements are generated for the understanding of molecular dynamics in exotic conditions.This book illustrates the importance of detailed chemical dynamics and the role it plays in the phenomenology of a number of extreme environments. Each chapter addresses one or more extreme environments, outlines the associated chemical mechanisms of relevance, and then covers the leading edge science that elucidates the chemical coupling. The chapters exhibit a balance between theory and experiment, gas phase, solid state, and surface dynamics, and geophysical and technical environments.
Download or read book Study of Reaction Driven Processes Using Molecular Dynamics written by Aditya Lele and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The reactive molecular dynamics method bridges the gap between quantum chemistry and computational fluid dynamics (CFD) methods. The ReaxFF reaction dynamics methods have been successfully employed in many areas, including combustion, heterogeneous catalysis, atomic layer deposition. The work presented here focuses on the application of ReaxFF for combustion chemistry and material synthesis-related applications. Combustion has been a major source of energy generation for humankind and will remain so in the near future. Hence it is very important to make it as less detrimental as possible for the environment. The focus of the present study is on two critical aspects of combustion, namely pyrolysis and soot formation. The ReaxFF reactive force field method has been used to investigate and obtain an atomic-level understanding of these two complex phenomena. The investigation of the initial pyrolysis chemistry of newly synthesized potential jet fuels with relatively uncommon structures is presented first. We successfully use ReaxFF to understand the critical steps of their initial reaction chemistry. Reactive molecular dynamics simulations are also used for our efforts in the investigation of nascent soot formation. Here, we present the results for an exploratory ethylene simulation mimicking an experimental atomic force microscopy (AFM) study. These simulations manage to capture the majority of the structures observed in the experimental study. The second part of the study focuses on the polycyclic aromatic hydrocarbons (PAH) formation in novel biofuels and the well-established JP-10 jet fuel, giving us useful atomistic insights into their initial stages of soot formation. The work also explores an application of ReaxFF on the effect of pressure, temperature, and mixture on the combustion of fuel components. The comparison of ReaxFF super-critical condition mixture simulations of n-dodecane and toluene with existing chemical kinetic mechanisms reveals the limitations of the existing kinetic mechanisms. Here, the ReaxFF simulations could serve as a useful guide to further improve the existing reaction mechanisms. Then the focus shifts to a material synthesis application. In particular, the ReaxFF force field reparameterization for gas-phase B-N chemistry. 2D boron nitride materials are isomorphs of carbon nanomaterials and hold promise for electronics applications owing to their unique properties. We reparametrized an ammonia borane combustion force field to correctly model the formation of boron nitride nanostructures (BNNS) using BN and HBNH as precursors. The work also demonstrates the capability of the new force field by studying the effect of operating conditions on the formation of BNNS.
Download or read book Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-21 with total page 1034 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows
Download or read book Combustion written by J. Warnatz and published by Springer Science & Business Media. This book was released on 2006-08-18 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a rigorous treatment of the coupling of chemical reactions and fluid flow. Combustion-specific topics of chemistry and fluid mechanics are considered and tools described for the simulation of combustion processes. This edition is completely restructured. Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation are heavily revised.
Download or read book Application of Laser to Molecular Dynamics Spectroscopy and Combustion Chemistry written by King Chuen Lin and published by . This book was released on 1988 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-21 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance. This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties. The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work - Presents a unique state-of-the-art treatment of the subject - Contributors are preeminent researchers in the field
Download or read book Combustion written by Jürgen Warnatz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combustion is an old technology, which at present provides about 90% of our worldwide energy support. Combustion research in the past used fluid mechanics with global heat release by chemical reactions described with thermodynamics, assuming infinitely fast reactions. This approach was useful for stationary combustion processes, but it is not sufficient for transient processes like ignition and quenching or for pollutant formation. Yet pollutant formation during combustion of fossil fuels is a central topic and will continue to be so in future. This book provides a detailed and rigorous treatment of the coupling of chemical reactions and fluid flow. Also, combustion-specific topics of chemistry and fluid mechanics are considered, and tools described for the simulation of combustion processes. For the 2nd edition, the parts dealing with experiments, spray combustion, and soot were thoroughly revised.
Download or read book Exploring Chemical Reaction Complexity written by Homayoon Rafatijo and published by . This book was released on 2017 with total page 153 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this research is to gain insight into hydrogen combustion as a prototype of complex chemistry via classical molecular dynamics (CMD) simulations given the presently available reactive force field, ReaxFF. We focus on developing computational and theoretical methods to analyze CMD simulations of hydrogen combustion and glean the details of chemistry to identify major sequential elementary reactions connecting reactants to products. In Chapter 1 we explain the problem exists in understanding complex chemistry followed by a brief overview of currently popular methods used to study complex chemical processes with an emphasis on hydrogen combustion. Then, we propose our approach that is based on CMD simulations to tackle the problem and elaborate on the goals of the study. In Chapter 2 we introduce an algorithm that identifies every elementary molecular event such as reactions and formation/dissociation of hydrogen-bond complexes in CMD simulations of hydrogen combustion. After validating the ReaxFF force field for the equation of state and interaction energy, we then present ReaxFF-based results of CMD simulations for the early chemistry of hydrogen combustion. The CMD simulations predict two major pathways for production of initial radicals; a termolecular elementary reaction 2O[subscript 2] + H[subscript 2] → 2HO[subscript 2] and the widely-accepted bimolecular reaction O[subscript 2] + H[subscript 2] → H + HO[subscript 2]. Later in Chapter 2, we present and discuss the effects of density on the early chemistry of hydrogen combustion; which show that at elevated density and low temperature the termolecular reaction dominates the chemistry. We describe a method based on collision gas theory that can be used with CMD simulations to explain the observed trends. In Chapter 3, we provide results for Nudged Elastic Band method (NEB) to characterize potential energy profiles for the bi- and ter-molecular reactions predicted by ReaxFF. Then, we use state-of-the-art electronic structure calculations to examine accuracy of the ReaxFF predictions for the energies and stationary points of the reactions. Later in Chapter 3 we discuss the effect of temperature on the occurrence probability of the ter- and bi-molecular reactions based on the electronic structure predictions of the energy barriers. Lastly, we identify the steric requirements predicted by ReaxFF for each reaction based on the CMD simulations. In Chapter 4, we present a method based on Tolman's interpretation of activation energy that can be applied to thermal and non-thermal chemical reactions in molecular dynamics simulations of bulk gases. We use Boyd's assumption of local equilibrium thermodynamics to generalize Tolman's concept for application to individual reaction clusters, which include all chemical species that participate in an isolated reaction, for which we define the reaction cluster local energy (RCLE). The RLCE is shown to be conserved during the course of a reaction. We identify the transition configuration (TC), which is the point where the local energy of the reactants crosses that of the products. The TC is a unique point that separates reactants and products and can be used as an estimation of the transition state in accordance with Marcus theory for proton transfer reactions. We demonstrate application of the method by computing activation energies of the several reactions in molecular dynamics simulations.
Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by Springer. This book was released on 2019-02-18 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Download or read book Combustion written by Jürgen Warnatz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combustion is an old technology, which at present provides about 90% of our worldwide energy support. Combustion research in the past used fluid mechanics with global heat release by chemical reactions described with thermodynamics, assuming infinitely fast reactions. This approach was useful for stationary combustion processes, but it is not sufficient for transient processes like ignition and quenching or for pollutant formation. Yet pollutant formation during combustion of fossil fuels is a central topic and will continue to be so in future. This book provides a detailed and rigorous treatment of the coupling of chemical reactions and fluid flow. Also, combustion-specific topics of chemistry and fluid mechanics are considered, and tools described for the simulation of combustion processes.
Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-25 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field
