NSGA-III genetic optimization of LJ force field parameters for TBP, accelerated by a neural network surrogate, achieves 23% average error on thermophysical properties.
Theoretical studies on tri-n-butyl phosphate: MD simulations in vacuo, in water, in chloroform, and at a water/chloroform interface
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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.