In the present chapter, the link between Molecular Dynamics, one of the most renowned simulation techniques in the world of statistical physics, and X-Ray diffraction, probably the most powerful and non-destructive technìque to assess the structure of materials of any kind, is examined. After a brief survey of classical (force field-based) and quantum methods (AIMD), we will illustrate the comparison between distribution functions calculated from simulation trajectories and structure factors obtained from experimental diffraction patterns. This will be done through a few examples on molecular/ionic liquids and Deep Eutectic Solvents.
Gontrani, L., Muzio, S.d., Ramondo, F., Carbone, M., Mariani, A. (2023). MD Simulations and X-Ray scattering. In Elsevier Reference collection in chemistry, molecular sciences and chemical engineering. Elsevier [10.1016/B978-0-12-821978-2.00108-2].
MD Simulations and X-Ray scattering
Gontrani, Lorenzo
;Carbone, Marilena;
2023-01-01
Abstract
In the present chapter, the link between Molecular Dynamics, one of the most renowned simulation techniques in the world of statistical physics, and X-Ray diffraction, probably the most powerful and non-destructive technìque to assess the structure of materials of any kind, is examined. After a brief survey of classical (force field-based) and quantum methods (AIMD), we will illustrate the comparison between distribution functions calculated from simulation trajectories and structure factors obtained from experimental diffraction patterns. This will be done through a few examples on molecular/ionic liquids and Deep Eutectic Solvents.| File | Dimensione | Formato | |
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