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.
MD Simulations and X-Ray scattering / Gontrani, L.; Di Muzio, S.; Ramondo, F.; Carbone, M.; Mariani, A.. - (2023), pp. V3-835-V-3857. [10.1016/B978-0-12-821978-2.00108-2].
MD Simulations and X-Ray scattering
Gontrani L.
Primo
;Di Muzio S.Secondo
;Ramondo F.;
2023
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
