NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.
Liquid–liquid extraction of uranyl by TBP: The TBP and ions models and related interfacial features revisitedbyMDandPMFsimulations.J.Phys.Chem.B.118,3133– 3149
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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.