“…In sharp contrast, approaches such as MD simulations, although being significantly more computationally demanding, can provide detailed physical insight [23,24]. As a result of the ample computational power, the optimized open-source software [25,26], and the accurate intra-and intermolecular potentials available today [27][28][29], MD has become a reliable and widely used approach for obtaining diffusivities of pure components and mixtures [7,13,[30][31][32][33][34][35][36], which in turn can be used to devise engineering models and validate the semi-empirical approaches. The purpose of this study is threefold: a) To examine the validity of the SE relation for the intra-diffusivities of H 2 and O 2 in liquid H 2 O by utilizing the recent wide collection of MD data [7], b) to perform extensive comparisons with available experimental measurements for the computed values of the SE-associated exponents.…”