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The overall temperature dependence from experiments ( Q = 27.0 6.8 kJ/mole 14,15 ) has been well-captured by both classical MD ( Q = 24.9 ~ 29.9 kJ/mole 25 ) and AIMD ( Q = 24.2 kJ/mole, this work) and the absolute values of the diffusion coefficient have been slightly underestimated by MD simulations with a factor of 1.2 ~ 1.7 (1.35 for the present AIMD results), which demonstrates the capability of MD simulations in describing the structural and mass transport properties of liquid Al

Collision energy of each SWATH window was determined using the formula CE (V) = 0.084 m / z + 12 up to a maximum of 55 V