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20232026
most citedComparison of Different Machine Learning Approaches to Predict Viscosity of Tri-n-Butyl Phosphate Mixtures Using Experimental Data

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physics.chem-ph2026

Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate Liquid

Faranak Hatami, Valmor F. de Almeida

An iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TB…