Date of Award

Summer 8-15-2018

Author's Department

Energy, Environmental & Chemical Engineering

Degree Name

Doctor of Philosophy (PhD)

Degree Type



Drinking water supply systems belong to the group of critical infrastructure systems that support the socioeconomic development of our modern societies. In addition, drinking water infrastructure plays a key role in the protection of public health by providing a common access to clean and safe water for all our municipal, industrial, and firefighting purposes. Yet, in the United States, much of our national water infrastructure is now approaching the end of its useful life while investments in its replacement and rehabilitation have been consistently inadequate. Furthermore, the aging water infrastructure has often been operated empirically, and the embracement of modern technologies in infrastructure monitoring and management has been limited. Deterioration of the water infrastructure and poor water quality management practices both have serious impacts on public health due to the increased likelihood of contamination events and waterborne disease outbreaks.

Water quality reaching the consumers’ taps is largely dependent on a group of physical, chemical, and biological interactions that take place as the water transports through the pipes of the distribution system and inside premise plumbing. These interactions include the decay of disinfectant residuals, the formation of disinfection by-products (DBPs), the corrosion of pipe materials, and the growth and accumulation of microbial species. In addition, the highly dynamic nature of the system’s hydraulics adds another layer of complexity as they control the fate and transport of the various constituents. On the other hand, the huge scale of water distribution systems contributes dramatically to this deterioration mainly due to the long transport times between treatment and consumption points. Hence, utilities face a considerable challenge to efficiently manage the water quality in their aging distribution systems, and to stay in compliance with all regulatory standards.

By integrating on-line monitoring with real-time simulation and control, smart water networks offer a promising paradigm shift to the way utilities manage water quality in their systems. Yet, multiple scientific gaps and engineering challenges still stand in the way towards the successful implementation of such advanced systems. In general, a fundamental understanding of the different physical, chemical, and biological processes that control the water quality is a crucial first step towards developing useful modeling tools. Furthermore, water quality models need to be accurate; to properly simulate the concentrations of the different constituents at the points of consumption, and fast; to allow their implementation in real-time optimization algorithms that sample different operational scenarios in real-time. On-line water quality monitoring tools need be both reliable and inexpensive to enable the ubiquitous surveillance of the system at all times.

The main objective of this dissertation is to create advanced computational tools for water quality management in water distribution systems through the development and application of a multi-scale modeling framework. Since the above-mentioned interactions take place at different length and time scales, this work aims at developing computational models that are capable of providing the best description of each of the processes of interest by properly simulating each of its underlying phenomena at its appropriate scale of resolution. Molecular scale modeling using tools of ab-initio quantum chemical calculations and molecular dynamics simulations is employed to provide detailed descriptions of the chemical reactions happening at the atomistic level with the aim of investigating reaction mechanisms and developing novel materials for environmental sensing. Continuum scale reactive-transport models are developed for simulating the spatial and temporal distributions of the different compounds at the pipe level considering the effects of the dynamic hydraulics in the system driven by the spatiotemporal variability in water demands. System scale models are designed to optimize the operation of the different elements of the system by performing large-scale simulations coupled with optimization algorithms to identify the optimal operational strategies as a basis for accurate decision-making and superior water quality management.

In conclusion, the computational models developed in this study can either be implemented as stand-alone tools for simulating the fundamental processes dictating the water quality at different scales of resolution, or be integrated into a unified framework in which information from the small scale models are propagated into the larger scale models to render a high fidelity representation of these processes.


English (en)


Pratim Biswas

Committee Members

John Fortner, Daniel Giammar, Ravindra Gudi, Palghat Ramachandran,


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