n/a machine learning prediction pyrolysis sustainability visualization Au nanoparticles CAE CAE-DOE optimization CFD Carbopol FDM FEM GEANT4 code Giesekus Giesekus fluid Herschel–Bulkley fluid Herschel–Bulkley fluids Hirshfeld charges LDPE MD MM/PBSA MRC-I Monte Carlo ND1 subunit Oldroyd-B fluid Oldroyd-B model OpenFOAM PEG-PCL Phan-Thien-Tanner constitutive equation