NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.
Densities and viscosities of binarymixturesoftri-n-butylphosphate+cyclohexane,+n-heptane atT=(288.15,293.15,298.15,303.15,and308.15)K.J.Chem.Eng
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Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate Liquid
NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.