“…In the file, the TranslationProbability, RotationProbability, ReinsertionProbability, and GibbsSwapProbability parameters are adjustable; among them, GibbsSwapProbability was the most important for our application. Considering previous molecular simulation studies wherein LLE was applied in butanol and 2,3-butanediol extractions [32,33], a value of 0.05 was deemed optimal in the LLE simulation, while the other parameters were set to the values in the file. In this study, phase transition probability was selected as an adjustable tuning parameter, while all other parameters were kept constant during the simulation.…”