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The main parameters were assigned as the fiber content and presence of shear reinforcement.
Specifically, to create PB blocks of any length, we parameterized a PB chain containing two monomers for which Lennard-Jones non-bonded parameters were assigned from existing parameter files in the CHARMM force-field.
Anisotropic thermal parameters were assigned to all non-hydrogen atoms.
The α parameters were assigned improper uniform priors on the whole real line.
To build in the pipeline model, the pipeline parameters were assigned with values shown in Table 1.
Six parameters were assigned coded values as computed from Eq. 1 dye weight (20 mg, 33 mg, and 45 mg), pH (4, 7, and 9), current densities (19.38, 25.83, and 31.15 A/m3), coagulant (alum, ferric sulfate, and ferric chloride), coagulant doses (5, 10, and 15 mg/L), and three types of dye (acid yellow 11, acid orange 7, and naphthol green B).
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The model parameters are assigned names with the string '__ID' replaced by 1,2,3,... as appropriate, as seen in the above examples.
The remaining parameters are assigned default values based on the calibration process presented herein.
All models are estimated using Markov Chain Monte Carlo method where the model parameters are assigned non-informative prior distributions.
For instance, the cross-correlograms show similar patterns with respect to time lags and maximum cross-correlation coefficients if appropriate hydraulic parameters are assigned to the groundwater model.
Organic organic interaction parameters are assigned the values from the UNIFAC-LLE model of Magnussen et al. [Ind. Eng. Chem. Process Design Develop. 20 (1981) 331 339].
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