Theoretical Foundations of Multiscale Modelling

1. Introduction to soft matter

PART I - Statistical mechanics and simulation
2. Foundations of Classical mechanics
3. Foundations of Statistical Mechanics
4. Modelling atomic systems
5. Simulation and sampling
6. Stochastic dynamics
7. Free energy calculations

PART II - Coarse-graining
8. From critical phenomena to coarse-graining
9. Coarse-graining molecular systems
10. Structure and thermodynamics from spatial distribution functions
11. The relative entropy method
12. Boltzmann Inversion, Iterative Boltzmann Inversion and Inverse Monte Carlo
13. Multi-scale coarse-graining and force matching

PART III - Case studies
14. State of the art approaches to multi-scaling
15. Applications: Simple liquids
16. Applications: Macromolecules

PART IV - conclusions and perspectives
17. Conclusions and perspectives

Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.

• Química física

Statistical mechanics; molecular dynamics; free energy landscapes; soft matter; coarse graining; multiscale models; multi-resolution models