liquid structure

New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

In this study, we report a detailed experimental and theoretical investigation of three glycol
derivatives, namely ethane-1,2-diol, 2-methoxyethan-1-ol and 1,2-dimethoxy ethane. For the first
time, the X-ray spectra of the latter two liquids was measured at room temperature, and they were
compared with the newly measured spectrum of ethane-1,2-diol. The experimental diffraction patterns
were interpreted very satisfactorily with molecular dynamics calculations, and suggest that in liquid

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

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.

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