Del 22 - Theoretical and Computational Chemistry

Molecular Modeling of the Sensitivities of Energetic Materials

Häftad, Engelska, 2022

Av Didier Mathieu, France) Mathieu, Didier (French Alternative Energies and Atomic Energy Commission (CEA), Le Ripault

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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

Produktinformation

Utgivningsdatum2022-04-05
Mått191 x 235 x undefined mm
Vikt1 000 g
FormatHäftad
SpråkEngelska
SerieTheoretical and Computational Chemistry
Antal sidor486
FörlagElsevier Science
ISBN9780128229712

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Didier Mathieu has been researching the molecular modelling of energetic materials at the Commissariat a L'Energie Atomique since 1994. After completing his studies in Physics Engineering at the Institut Polytechnique de Grenoble, France, he stayed on to complete a Masters in Condensed Matter Physics and a PhD in Physical Sciences, before moving on to a French Habilitation to supervise research at the University of Tours. He has published over 50 research papers relating to the fields of polymer physics and molecular modelling of energetic materials, and has extensive practical experience in the field.

Part I. Experimental aspects1. Overview of energetic materials2. Characterizing responses to insults from energetic materialsPart II. Relationships with molecular structure3. Relationships with oxygen balance and bond dissociation energies4. Relationships based on molecular charge distribution5. Evaluation of sensitivities based on density functional calculations6. General Quantitative Structure-Property Relationships7. Thermal initiation and propagation of the decomposition processPart III. Relationships involving the crystal structure8. Combined influence of molecular and crystal factors9. Interplay between chemical and mechanical factors10. From lattice vibrations to molecular dissociation11. Role of electronically excited statesPart IV. Insight from numerical simulations12. Molecular Modeling of the Sensitivities of Energetic Materials13. Quantum chemical investigations of reaction mechanisms14. Correlation between chemical rates and sensitivity15. Chemical kinetic modelingPart V. Applications to the design of new materials16. Implementation of predictive models: practical aspects17. Accounting for sensitivity in the design of energetic materials