Is the whole the sum of its parts? Agent-based modelling of wastewater treatment systems.

Agent-based models (ABMS) simulate individual units within a system, such as the bacteria in a biological wastewater treatment system. This paper outlines past, current and potential future applications of ABMs to wastewater treatment. ABMs track heterogeneities within microbial populations, and this has been demonstrated to yield different predictions of bulk behaviors than the conventional, "lumped" approaches for enhanced biological phosphorus removal (EBPR) completely mixed reactors systems. Current work included the application of the ABM approach to bacterial adaptation/evolution, using the model system of individual EBPR bacteria that are allowed to evolve a kinetic parameter (maximum glycogen storage) in a competitive environment. The ABM approach was successfully implemented to a simple anaerobic-aerobic system and it was found the differing initial states converged to the same optimal solution under uncertain hydraulic residence times associated with completely mixed hydraulics. In another study, an ABM was developed and applied to simulate the heterogeneity in intracellular polymer storage compounds, including polyphosphate (PP), in functional microbial populations in enhanced biological phosphorus removal (EBPR) process. The simulation results were compared to the experimental measurements of single-cell abundance of PP in polyphosphate accumulating organisms (PAOs), performed using Raman microscopy. The model-predicted heterogeneity was generally consistent with observations, and it was used to investigate the relative contribution of external (different life histories) and internal (biological) mechanisms leading to heterogeneity. In the future, ABMs could be combined with computational fluid dynamics (CFD) models to understand incomplete mixing, more intracellular states and mechanisms can be incorporated, and additional experimental verification is needed.

Ensemble modeling of E. coli in the Charles River, Boston, Massachusetts, USA.

A case study of ensemble modeling of Escherichia coli (E. coli) densities in surface waters in the context of public health risk prediction is presented. The output of two different models, mechanistic and empirical, are combined and compared to data. The mechanistic model is a high-resolution, time-variable, three-dimensional coupled hydrodynamic and water quality model. It generally reproduces the mechanisms of E. coli fate and transport in the river, including the presence and absence of a plume in the study area under similar input, but different hydrodynamic conditions caused by the operation of a downstream dam and wind. At the time series station, the model has a root mean square error (RMSE) of 370 CFU/100mL, a total error rate (with respect to the EPA-recommended single sample criteria value of 235 CFU/100mL) (TER) of 15% and negative error rate (NER) of 30%. The empirical model is based on multiple linear regression using the forcing functions of the mechanistic model as independent variables. It has better overall performance (at the time series station), due to a strong correlation of E. coli density with upstream inflow for this time period (RMSE =200 CFU/100mL, TER =13%, NER =1.6%). However, the model is mechanistically incorrect in that it predicts decreasing densities with increasing Combined Sewer Overflow (CSO) input. The two models are fundamentally different and their errors are uncorrelated (R(2) =0.02), which motivates their combination in an ensemble. Two combination approaches, a geometric mean ensemble (GME) and an "either exceeds" ensemble (EEE), are explored. The GME model outperforms the mechanistic and empirical models in terms of RMSE (190 CFU/100mL) and TER (11%), but has a higher NER (23%). The EEE has relatively high TER (16%), but low NER (0.8%) and may be the best method for a conservative prediction. The study demonstrates the potential utility of ensemble modeling for pathogen indicators, but significant further research is needed to establish the approach for the Charles River, as outlined in the paper.