In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.

Deep eutectic solvents: a structural point of view on the role of the cation / Migliorati, V.; Sessa, F.; D'Angelo, P.. - In: CHEMICAL PHYSICS LETTERS. X. - ISSN 2590-1419. - 2:(2019). [10.1016/j.cpletx.2018.100001]

Deep eutectic solvents: a structural point of view on the role of the cation

Migliorati V.
;
D'Angelo P.
2019

Abstract

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.
2019
butyltrimethylammonium chloride; choline chloride; deep eutectic solvents; liquid structure; molecular dynamics simulations; reline; urea
01 Pubblicazione su rivista::01a Articolo in rivista
Deep eutectic solvents: a structural point of view on the role of the cation / Migliorati, V.; Sessa, F.; D'Angelo, P.. - In: CHEMICAL PHYSICS LETTERS. X. - ISSN 2590-1419. - 2:(2019). [10.1016/j.cpletx.2018.100001]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1321998
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