William Alexander - US grants

Alexander
1435289

On January 9, 2014, Freedom Industries in Charleston, West Virginia accidentally discharged approximately 10,000 gallons of chemicals, including 4-methylcyclohexanemethanol (MCHM), from their storage tanks, an unknown portion of which then flowed into the Elk River. On Tuesday, January 21, it was disclosed that about 7.3 % glycol ether (known a PPh; propylene glycol phenyl ether) was in the "leaked fluids," as well. Before anyone was notified of the chemical spill, it was at the intake of the main water source for West Virginia American Water in Charleston. After discovering the contamination, the State issued "A Do Not Use Order" for 300,000 people in 9 counties of West Virginia. A "Do Not Use Order" means not to drink the water, and not to use the water for bathing or showering, cooking or clothes washing! Essentially, all that the water is good for is flushing the toilet. Over the next two weeks, residents of the affected areas were presented with conflicting orders and large gaps in information by the State government, The Department of Environmental Protection, West Virginia American Water, and Freedom Industries.

This proposed project aims to investigate quantum chemical computational methods to provide binding energies of all the major crude MCHM and PPh ( a chemical that was not disclosed as present in the spill until 1.5 weeks after the chemical release) components with simple models of polymer surfaces used in domestic water systems (i.e. PVC and PE), environmental interfaces prevalent in silts and clays (i.e. silicates and carbonates), and materials used within water processing filtration (silica and carbon). With the high-performance computing resources available to our Nation, high-accuracy information about specific binding behavior of emerging contaminants can be obtained essentially on-demand. The only requirement is a well-validated model and knowledge of the particular calculations needed to obtain this information. Our goal is to build these models.

We will:

1) Build and test useful chemical models of silica, calcite, polymer clusters, activated charcoal, and/or other relevant surfaces where the released compounds may adsorb;

2) Determine binding energies of previously established organic contaminants (to calibrate our models with extant experimental data) and crude MCHM and PPh with the surface models;

3) Investigate and identify faster and cheaper computational methods which give acceptable accuracy when compared to calibrated data;

4) Examine the importance of treating solvation and conformational complexity on the accuracy of binding energy calculations.

This RAPID grant will lay the foundation for development of models for accurate and predictive determination of binding energies of future emerging contaminants with surfaces of environmental and infrastructural importance. Our methods will be made available to the public domain and will allow emergency responders to obtain on-demand and on-the-fly estimates of the behavior of these contaminants and can help direct remediation or prevention strategies on the ground in a timely manner in future incidents.

1523448
Weidhaas

Title: Fostering Advances in Water Resource Protection and Crisis Communications, Lessons Learned from Recent Disasters

Ensuring supplies of clean water is a grand challenge for science and engineering. Despite increasing focus on securing water resources and infrastructure from large-scale disasters, there are still numerous small-scale spills of contaminants into US waters annually. Energy producing states (i.e., the top 15 states producing energy) receive a disproportionate share of chemical spills to surface water based on an analysis of the toxic release inventory database. Two unprecedented disasters in January (Elk River, WV) and February 2014 (Dan River, NC) highlight concerns regarding the safety and resiliency of water resources and drinking water systems. Therefore, there is a need to expand the research capabilities across the nation and in energy producing states in particular with respect to water research and coordinated responses to spills impacting water resources. This research will require interdisciplinary teams conducting research at the interface of engineering, aquatic ecology, and risk communications/social sciences associated with water resources. These teams would benefit from consolidation of lessons learned from two recent disasters for more informed design of research agendas. The proposed workshop includes identification of key research needs in water resources protection and crisis/risk communication and allows for the expansion of the research community capable of addressing those research areas. Representation of multiple groups and interests are needed for advancement of water resources protection including academic and federal researchers, federal management agencies, and water utilities. By engaging diverse groups in the workshop activities we will provide an opportunity for cross fertilization of research ideas leading to the formation of interdisciplinary research teams. The workshop will provide these multidisciplinary groups a forum for meaningful consolidation of lessons learned and research needs in an area of national importance. This workshop will also offer the opportunity for training graduate researchers and post-doctoral scholars in the dissemination of research results.

The objective of the proposed workshop is to 1) convene the community of researchers investigating two recent disasters impacting water resources, 2) consolidate and disseminate lessons learned on the science and risk communications of these and other disasters impacting water resources, 3) identify future research needs, and 4) identify cross disciplinary research teams for investigating these research needs. Without the proposed workshop, the key lessons learned from the recent disasters are unlikely to be communicated to stakeholders. The workshop will foster a unique opportunity to identify research needs in areas of national importance in water resources through cross fertilization of research ideas. The workshop is also designed to allow researchers the opportunities to form multi-disciplinary, collaborative research teams. Through facilitated activities during the proposed workshop, attendees will help define future research agendas of national importance and identify potential multi-disciplinary collaborative research teams. These facilitated activities will be jump started by pre-workshop surveys and in-person panels discussing the two recent spills affecting water resources in West Virginia and North Carolina. After the workshop, the peer-reviewed paper(s) generated are anticipated to be used by multiple agencies and researchers to design better disaster response plans, in pre-planning to reduce the likelihood of disasters from occurring, and in determining appropriate crisis communication approaches.

When a chemical spill incident happens, emergency responders act to protect human health and the environment. However, information is not always available about how the spilled chemical will interact and move through the environment, where it will end up, or how it might be filtered out. After a spill, methods that can quickly predict these behaviors would be useful. With support from the Environmental Chemical Sciences (ECS) Program of the Chemistry Division, Professor William Alexander of The University of Memphis is using computer models to quickly estimate how contaminants may act after a spill. Working with his students, Professor Alexander develops automated computational chemistry tools to predict the physical properties of contaminants, and to predict "where they might stick?" on environmental or infrastructure surfaces. The group is building a data library of environmentally-relevant surface models and using these models to computationally screen what surfaces the contaminants may stick to. The group's resulting models and tools could allow responders to obtain rapid estimates of the behavior of novel contaminant compounds. This will help aid and direct remediation strategies that could have a significant impact on public safety and post crisis economic recovery. The project is also providing multidisciplinary collaborative scientific training for graduate and undergraduate students from underrepresented student populations. Outreach efforts are designed to expand access to laboratory science for home-schooled students, with a focus on environmental science and chemistry laboratory experiences.

About 172,00 chemical spills impacting US bodies of water were reported to the US National Response Center from 2004-2014. Some of these are due to chemicals with known properties and toxicity, whereas for others, relatively little information is available. Qualitative models are often used to predict contaminant fate and transport. These models generally do not treat important dynamical aspects of contaminant behavior such as solvation effects and conformational averaging. Also, most relevant surfaces that contaminants interact with in the environment (silts, clays, etc.) and within the water system (filter media, polymer plumbing, etc.) are dynamical and amorphous in nature. Incorporating these dynamical aspects into prediction models will increase the accuracy of the resulting physical properties and binding estimates. In the project, input files and job management are automated for rapid quantum mechanical (QM) prediction of contaminant physical properties, including conformation and solvation effects. A library of relevant amorphous surface models (i.e. amorphous silica, carbon, polymers) derived from molecular mechanics (MM) simulations is generated. These approaches are combined into QM/MM schemes to enable rapid computation of contaminant binding energies to direct filter media selection and to predict where contaminants may concentrate. The methods are validated using a large test set of known organic contaminant molecules in a range of compound classes, including dozens of compounds selected from public health agency priority lists. Selected molecules are used to experimentally validate computed molecular properties by new partitioning and adsorption studies. Throughout the investigations, new workflows are developed to manage the large datasets. In addition to accurately predicting contaminant behavior, the resulting methods may help to reduce human exposure to contaminant compounds in the field by requiring less field samples and time.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

Wind tunnels are a fundamental part of the engineering and scientific process used to develop quieter and more efficient aircraft, wind turbines, and other systems. The hybrid anechoic wind tunnel, introduced some 13 years ago, provides a way to substantially increase the accuracy and scope of wind tunnel tests concerned with flow generated noise. This configuration, which has already been adopted by a number of research facilities across the world relies on ?acoustic windows? ? large panels of tensioned fabric that are transparent to sound but largely impervious to flow. Such windows have been made from commercially available Kevlar fabric which has many desirable characteristics for this purpose, but the fabric was designed for composites manufacture. A Kevlar fabric explicitly designed for wind tunnel applications promises additional benefits ? an even quieter test environment and embedded instrumentation that can monitor the flow. Under this project, an interdisciplinary team of textiles, acoustics, and aerodynamics researchers will conduct a short-term research program to develop these materials. This innovative, potentially high payoff effort, promises to bring the advantages of hybrid anechoic testing to national scale facilities and greatly enhance the development quieter and more efficient vehicles and systems. This project will also be dedicated to research education at the postdoc, graduate and undergraduate levels.

This research is based upon the observation that Kevlar fabric used as acoustic windows generates noise at high frequencies (>10kHz) that potentially limits the application of this technology in the context of national scale wind tunnel facilities that perform applied model scale testing for vehicle development by industry and government. The hypothesis is that the noise is made by pores in the fabric that serve no useful aeroacoustic function. Adjusting the weave to eliminate the pores requires the multi-disciplinary collaboration needed to perform a systematic study of the optimum fabric design for aeroacoustic applications. The work is being performed by a team of researchers from Virginia Tech, Florida Atlantic University, and NC State. The NC State group will use a research loom fabricate the needed modified fabrics and also investigate the feasibility of embedding sensors. Wind tunnel experiments directed at documenting and understanding the aeroacoustic performance of the fabrics will be performed at Virginia Tech, which will also provide input on sensor choices and requirements. Theoretical modeling and understanding of the nature of the acoustic source will be performed at Florida Atlantic University. Together this effort is expected to generate robust recommendations for optimal acoustic window design and embedded sensors that can be adopted by current and planned hybrid anechoic wind tunnels.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.