Fig. 2: Simulated RDFs and CDFs by AIMD and CMD showing reasonable quantitative agreement.
From: Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
a The labeled atoms in black, Ht, Ot, Oc, Hc, Oy, Hy, and Cl, represent the different atoms in glycerol (left) and ChCl (right). The angles between atoms defined for the combined distribution functions are expressed in blue. b Comparison of CMD and AIMD overall radial distribution functions of 33 mol% ChCl in glycerol at 400 K. c Combined distribution functions (radial distribution between a hydroxyl hydrogen-Cl on the x-axis and angular distribution, defined in blue text in (a), on the y-axis) of chloride to the choline hydroxyl (top) and all three glycerol hydroxyl groups (bottom) from AIMD and CMD simulations at 400 K. Data were normalized to a range between 0 and 1 to generate the color scale provided.
