Monitoring and classification of wastewater quality using supervised pattern recognition techniques and deterministic resolution of molecular absorption spectra based on multiwavelength UV spectra deconvolution

A field flow approach for the in situ monitoring of wastewater quality is developed and assessed in this work, based on a combination of methods employing deconvolution of molecular absorption spectra and in situ/on-line analysis of wastewater effluent of various origin. The approach involves in situ immersion probes to monitor basic physicochemical parameters followed by UV spectrum deconvolution in order to provide a rapid estimate of organic matter, suspended solids and nitrate and on-line analysis of phosphates in a fully automated setup. The collected data are then treated with a series of supervised pattern recognition techniques in order to classify wastewater effluent according to their origin in three major categories namely municipal, industrial and hospital. The results suggest that the method affords a good approximation of realistic concentrations, as determined by reference methods, while it affords a good classification among various wastewater effluents of different origin. In that manner, the method enables a rapid inference of treated wastewater quality and a robust assessment of treatment process state, especially with regards to violations of effluent quality parameters.     

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic,image analysis-based,and periodic table derived properties as descriptors

Structural Chemistry - Engineered nanoparticles (NPs) are being studied for their potential to harm humans and the environment. Biological activity, toxicity, physicochemical properties, fate, and...     

Coarse-grained bifurcation analysis and detection of criticalities of an individual-based epidemiological network model with infection control

We present and discuss how the so called Equation-free approach for multi-scale computations can be used to systematically study certain aspects of the dynamics of detailed individual-based epidemiological simulators. As our illustrative example, we choose a simple individual-based stochastic epidemic model evolving on a fixed random regular network (RRN). We show how control policies based on the isolation of the infected population can dramatically influence the dynamics of the disease resulting to big-amplitude oscillations. We also address the development of a computational framework that enables detailed epidemiological simulators to converge to their coarse-grained critical points, which mark the onset of the emergent time-dependent solutions as well as to trace branches of coarse-grained unstable equilibria. Using the individual-based simulator we construct the coarse-grained bifurcation diagrams illustrating the dependence of the solutions on the disease characteristics.     

Detection of coarse-grained unstable states of microscopic/stochastic systems: a timestepper-based iterative protocol

We address an iterative procedure that can be used to detect coarse-grained hyperbolic unstable equilibria (saddle points) of microscopic simulators when no equations at the macroscopic level are available. The scheme is based on the concept of coarse timestepping (Kevrekidis et al. in Commun. Math. Sci. 1(4):715–762, 2003) incorporating an adaptive mechanism based on the chord method allowing the location of coarse-grained saddle points directly. Ultimately, it can be used in a consecutive manner to trace the coarse-grained open-loop saddle-node bifurcation diagrams of complex dynamical systems and large-scale systems of ordinary and/or partial differential equations. We illustrate the procedure through two indicative examples including (i) a kinetic Monte Carlo simulation (kMC) of simple surface catalytic reactions and (ii) a simple agent-based model, a financial caricature which is used to simulate the dynamics of buying and selling of a large population of interacting individuals in the presence of mimesis. Both models exhibit coarse-grained regular turning points which give rise to branches of saddle points.