Molecular modeling of the sensitivities of energetic materials. (2021)

• Record Type: Book
• Further Information: Note: Edited by Didier Mathieu.
• Editors: Mathieu, D (Didier)
• Contents: Part I. Experimental findings 1. Characterizing responses to insults from energetic materials 2. Relationships between sensitivities and other properties 3. Sensitivity and calorimetry measurements Part II. Data-driven approaches to sensitivity prediction 4. Correlations based only on molecular structure 5. Correlations involving quantum-chemical descriptors 6. Correlations involving a knowledge of crystal structure 7. Quantitative Structure-Property Relationships Part III. Theoretical descriptions of impact initiation 8. Statistical theory of impact initiation of explosives 9. From lattice vibrations to molecular dissociation 10. How electronic excitations could promote shock initiation 11. Thermal activation of the initiation and decomposition processes Part IV. Insight from numerical simulations of dynamical aspects 12. Quantum chemical investigations of reaction mechanisms 13. Molecular simulation of hot spot formation and reaction initiation 14. Buffers against external stimuli in crystals 15. Chemical kinetic modeling Part V. Applications to the design of new materials 16. Implementation of predictive models: Practical aspects 17. End-to-end design of novel high energy density materials
• Publisher Details: Amsterdam : Elsevier
• Publication Date: 2021
• Extent: 1 online resource
• Subjects: 662.2; Explosives -- Computer simulation; Combustion -- Computer simulation; Molecules -- Models
• Languages: English
• ISBNs: 9780128231104; 9780323991025
• Related ISBNs: 9780128229712
• Notes: Note: Description based on CIP data; resource not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.