Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface PDF full book. Access full book title Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface by George Wolken (Jr). Download full books in PDF and EPUB format.
Author: George Wolken (Jr) Publisher: ISBN: Category : Languages : en Pages : 75
Book Description
Using computer simulations an investigation was carried out describing the conditions under which a heterogeneously catalyzed reaction will enhance the deposit of energy into laser-active modes. The model describes the internal vibration-rotation states of diatomic molecules as they are formed and adsorbed from the surface. In addition an attempt is made to understand the particular features in the potential which lead to particular internal states. (Author).
Author: George Wolken (Jr) Publisher: ISBN: Category : Languages : en Pages : 75
Book Description
Using computer simulations an investigation was carried out describing the conditions under which a heterogeneously catalyzed reaction will enhance the deposit of energy into laser-active modes. The model describes the internal vibration-rotation states of diatomic molecules as they are formed and adsorbed from the surface. In addition an attempt is made to understand the particular features in the potential which lead to particular internal states. (Author).
Author: Jennifer A. Faust Publisher: Elsevier ISBN: 0128136421 Category : Science Languages : en Pages : 492
Book Description
Physical Chemistry of Gas-Liquid Interfaces, the first volume in the Developments in Physical & Theoretical Chemistry series, addresses the physical chemistry of gas transport and reactions across liquid surfaces. Gas–liquid interfaces are all around us, especially within atmospheric systems such as sea spry aerosols, cloud droplets, and the surface of the ocean. Because the reaction environment at liquid surfaces is completely unlike bulk gas or bulk liquid, chemists must readjust their conceptual framework when entering this field. This book provides the necessary background in thermodynamics and computational and experimental techniques for scientists to obtain a thorough understanding of the physical chemistry of liquid surfaces in complex, real-world environments. 2019 PROSE Awards - Winner: Category: Chemistry and Physics: Association of American Publishers Provides an interdisciplinary view of the chemical dynamics of liquid surfaces, making the content of specific use to physical chemists and atmospheric scientists Features 100 figures and illustrations to underscore key concepts and aid in retention for young scientists in industry and graduate students in the classroom Helps scientists who are transitioning to this field by offering the appropriate thermodynamic background and surveying the current state of research
Author: Nir Goldman Publisher: Springer ISBN: 3030056007 Category : Science Languages : en Pages : 293
Book Description
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.
Author: Publisher: ISBN: Category : Languages : en Pages :
Book Description
The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.
Author: National Research Council Publisher: National Academies Press ISBN: 030917662X Category : Mathematics Languages : en Pages : 143
Book Description
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author: Ian W. M. Smith Publisher: Butterworth-Heinemann ISBN: 1483161994 Category : Science Languages : en Pages : 400
Book Description
Kinetics and Dynamics of Elementary Gas Reactions surveys the state of modern knowledge on elementary gas reactions to understand natural phenomena in terms of molecular behavior. Part 1 of this book describes the theoretical and conceptual background of elementary gas-phase reactions, emphasizing the assumptions and limitations of each theoretical approach, as well as its strengths. In Part 2, selected experimental results are considered to demonstrate the scope of present day techniques and illustrate the application of the theoretical ideas introduced in Part 1. This publication is intended primarily for working kineticists and chemists, but is also beneficial to graduate students.
Author: George Wolken (Jr) Publisher: ISBN: Category : Languages : en Pages : 55
Book Description
The natural collision coordinate theory of quantum reactive scattering was generalized to reactions of the form AB+C in which the reaction intermediate could be nonlinear. An approximation to the NCC kinetic energy operator was employed which systematically reduces to that of Wyatt when applied to a linear intermediate. A scattering code developed previously was modified to compute the many additional terms required in the kinetic energy. The resulting code is the present state-of-the-art in the application of quantum reactive scattering theory to general bimolecular reactions. The new code was tested by application to the H + H2 and F + H2 reactions, and then applied to the H + O2 combustion reaction. As will be seen below, many new results were obtained which should aid our understanding of microscopic processes, many of which are difficult to study experimentally. (Author).
Author: George Wolken (Jr)
Author: George Wolken (Jr)
Author: Jennifer A. Faust
Author: 
Author: Nir Goldman
Author: 
Author: National Research Council
Author: Ian W. M. Smith
Author: 
Author: 
Author: George Wolken (Jr)