Molecular-dynamics simulations are {used|utilized|employed|utilised|applied|made use of} for predictions {of the|from the|in the|on the|with the|of your} glass transition temperatures {for a|to get a|for any} test set of {5|five} aprotic ionic liquids. Glass transitions are localized {with the|using the|with all the|together with the} trend-shift {method|technique|approach|strategy|system|process} analyzing volumetric and transport properties of bulk amorphous phases. Classical non-polarizable all-atom OPLS force-field model {developed|created} by Canongia Lopes and Pádua (CL&P) is employed as the starting level of theory for all calculations. Alternative approaches of charge scaling and Drude oscillator model, accounting for atomic polarizability either implicitly or explicitly, respectively, are {used|utilized|employed|utilised|applied|made use of} to investigate the sensitivity {of the|from the|in the|on the|with the|of your} glass transition temperatures to induction effects. The former non_x0002_-polarizable model overestimates the glass transition temperature by tens of Kelvins (37 K in average).The charge scaling technique yields a significant improvement, and the best estimations were achievedusing polarizable simulations {with the|using the|with all the|together with the} Drude model, which yielded an average deviation of 11 K. Although the volumetric data usually exhibit a lesser trend shift upon vitrification, their lower statistical uncertainty enables to predict the glass transition temperature with a lower uncertainty than the ionic self-diffusivities, the temperature dependence of which is usually more scattered. Additional analyses {of the|from the|in the|on the|with the|of your} simulated data were also performed, revealing that the Drude model predicts lower densities formost sub-cooled liquids, but higher densities for the glasses than the original CL&P, and that the Drude model also invokes some longer-range organization {of the|from the|in the|on the|with the|of your} sub-cooled liquid, greatly impacting the temperature trend of ionic self-diffusivities in the low-temperature region. 1784125-40-1 Chemscene 1049730-42-8 web PMID:23537004
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