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Computational Approaches for Chemistry Under Extreme Conditions
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 scal...
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| Format: | e-Book |
| Language: | English |
| Published: |
Cham :
Springer International Publishing :
2019.
Imprint: Springer, |
| Edition: | 1st ed. 2019. |
| Series: | Challenges and Advances in Computational Chemistry and Physics,
28 |
| Subjects: | |
| Online Access: | Full-text access |
Table of Contents:
- Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia's Z Machine
- Computational Discovery of New High Nitrogen Energetic Materials
- Accelerated Molecular Dynamics Simulations of Shock-induced Chemistry: Application to Liquid Benzene
- Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales
- Free energy calculations of electric field induced chemistry
- Force Field Development and Nanoreactor Chemistry
- Application of ReaxFF Reactive Molecular Dynamics and Continuum Methods in High Temperature/Pressure Pyrolysis of Fuel Mixtures
- Shock-induced chemistry: molecular dynamics and coarse grain modeling
- Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations
- Toward a predictive hierarchical multiscale modelling approach for energetic materials.