Molecular Modeling of the Sensitivities of Energetic Materials (Theoretical and Computational Chemistry)

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Molecular Modeling of the Sensitivities of Energetic Materials (Theoretical and Computational Chemistry)

Mathieu, Didier (EDT)

ウェブストア価格 ¥46,153（本体¥41,958）
Elsevier Science Publishing Co Inc（2022/04発売）
外貨定価 US$ 220.00
ポイント 419pt

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製本 Paperback:紙装版/ペーパーバック版／ページ数 486 p.
言語 ENG
商品コード 9780128229712
DDC分類 662.2

Full Description

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.

Part I. Experimental aspects
1. Overview of energetic materials
2. Characterizing responses to insults from energetic materials

Part II. Relationships with molecular structure
3. Relationships with oxygen balance and bond dissociation energies
4. Relationships based on molecular charge distribution
5. Evaluation of sensitivities based on density functional calculations
6. General Quantitative Structure-Property Relationships
7. Thermal initiation and propagation of the decomposition process

Part III. Relationships involving the crystal structure
8. Combined influence of molecular and crystal factors
9. Interplay between chemical and mechanical factors
10. From lattice vibrations to molecular dissociation
11. Role of electronically excited states

Part IV. Insight from numerical simulations
12. Molecular Modeling of the Sensitivities of Energetic Materials
13. Quantum chemical investigations of reaction mechanisms
14. Correlation between chemical rates and sensitivity
15. Chemical kinetic modeling

Part V. Applications to the design of new materials
16. Implementation of predictive models: practical aspects
17. Accounting for sensitivity in the design of energetic materials