10,11,21, 24,27, The quality of the agreement of the experimental x-ray scattering pattern and the corresponding EPSR-computed quantity is shown in Fig. It appears that ChAc:U is characterized by an x-ray diffraction pattern similar to the ones from other choline-based DESs, such as reline and aquoline.
Synchrotron x-ray diffraction data collected in such a way are reported in Fig. We expect that the corrections will facilitate reliable use of the CL&Pol force field for other types of DESs. The results were also compared with the non-polarizable version, the CL&P force field. These adjustments correct the problems without losing the robustness of the CL\&Pol force field. Second, there is an overpolarization of chlorides due to strong induced dipoles that give rise to the presence of peaks and antipeaks at very low $q$-vector values (\SI data and then extended the use of the Tang-Toennis damping function for the chlorides' induced dipoles. This, in turn, causes an artificial phase separation in long simulations. First, the originally proposed atomic diameter parameters are unbalanced, resulting in too weak interactions between the chlorides and the hydroxyl groups of the ethylene glycol molecules. The original formulation contains, however, some problems that appear in simulations of ethaline and may also have a broader impact. The CL&Pol force field introduced in 2019 is the first general, transferable and polarizable force field for MD simulations of different types of DESs. Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs).