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.
2023
Settore CHIM/03 - CHIMICA GENERALE E INORGANICA
Settore CHIM/02 - CHIMICA FISICA
English
Rilevanza internazionale
Capitolo o saggio
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].
Gontrani, L; Muzio, Sd; Ramondo, F; Carbone, M; Mariani, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/330703
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