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At least 757 records · Page 42

Molecular modeling of polymer composite-analyte interactions in electronic nose sensors

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings with no hydrogens. The Dreiding 2.21 force field is used for the polymer, solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4-vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic and organic compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites. c2003 Elsevier Science B.V. All rights reserved.

NASA Center JPL↗

Fault Diagnosis of Double Pitch Time-Sharing Meshing Toothed Conveyor Chain Transmission System Based on Neural Network

With the rapid development of industry, the production and demand of automobiles have increased significantly. The generation of cars often requires tens of thousands of processes, consisting of hundreds of assembly lines to complete. Chain conveyors are widely used in the transportation of automobile assembly lines. The existing conveyor chains are roller chains. With the improvement of the requirements for conveyor reliability, synchronization, and environmental friendliness, the characteristics of roller conveyor chains restrict the further development of chain conveyors. It is urgent to study a new conveyor chain system to improve the synchronization, reliability, and environmental friendliness of chain conveyors on hundreds of assembly lines. In this paper, the mathematical modeling, meshing analysis, reliability, and environmental friendliness of the parameters of the components of the double pitch time-sharing meshing toothed conveyor chain system are studied. In addition, a novel fault diagnosis method of double pitch time-sharing meshing toothed conveyor chain transmission system based on neural network model is proposed in this paper.

Ding, Song↗

Modeling of bottom-related surface patterns imaged by synthetic aperture radar

A hydrodynamic electromagnetic model is developed in order to provide a qualitative and quantitative description of the relationship between Seasat synthetic aperture radar (SAR) signatures and the bottom topography of the ocean in the English Channel region of the North Sea. The model is based on environmental data for winds, currents, and depth changes, and the SAR parameters of frequency polarization, incidence angle, and resolution cell size. The data are used as inputs and SAR backscatter changes are predicted for individual topographic changes on the ocean floor. It is found that the model estimates of backscatter values are in good agreement with actual Seasat SAR-observed backscatter values. A comparison of the model and actual data shows agreement to be within 1.5 dB. The model is considered to be valid for only shallow water areas (less than 50 meters in depth). It is suggested that for bottom features to be visible on SAR imagery at greater depths, a moderate-to-high velocity current of at least 0.4 m/s and a moderate wind no more than 7.5 m/sec must be present.

Lyzenga, D. R.↗

Final DOE-ASR Report for the Project “Using LASSO to bridge the gap between model and observations and to learn about atmospheric convection”

Atmospheric convection spans a wide range of spatial and temporal scales and involves complex interactions with the surrounding dynamic and thermodynamic environment, particularly over tropical continental regions. These processes remain a major source of uncertainty in weather and climate models, including persistent biases in the diurnal cycle of convective precipitation that directly affect estimates of climate sensitivity. Addressing these challenges requires the combined use of high-resolution observations and cloud-resolving modeling frameworks. In this context, the DOE Atmospheric Radiation Measurement (ARM) program’s Large-Eddy Simulation ARM Symbiotic Simulation and Observation (LASSO) activity provides a powerful platform that pairs comprehensive observations with numerical simulations to enable process-level understanding of atmospheric convection. Within this context, this Research and Development Partnership Pilot (RDPP) project was designed to initiate and expand DOE ARM/ASR research capacity at minority-serving institutions, while advancing scientific understanding of convective processes over the Amazon rainforest. Consistent with the RDPP mission, the project emphasized partnership development, training, and workforce capacity building alongside exploratory research activities. On the scientific side, the project produced two peer-reviewed journal articles, and one manuscript currently under review (see list in section 3.1). Together, these studies combine long-term ARM observations and cloud-resolving and convection-permitting modeling to investigate the environmental controls on the shallow-to-deep convective transition during the Amazon wet season. The results demonstrate the central role of early-day moisture preconditioning and large-scale dynamical forcing in regulating isolated deep convection, provide mechanistic insight into convective evolution, and establish physically informed modeling frameworks for future sensitivity experiments. These scientific outcomes are described in sections 2.1 to 2.3 and were disseminated in 8 conference presentations (see section 3.2) and 5 invited talks (see section 3.3), reflecting broad engagement with our community. Equally important, the project achieved its RDPP capacity-building objectives (see section 2.4). A sustained research partnership was established among the University of Maryland, Baltimore County (UMBC), Morgan State University (MSU), and Howard University (HU), and extended to include collaboration with Pacific Northwest National Laboratory (PNNL). The project organized multiple multi-day training events focused on ARM data, LASSO simulations, and quantitative analysis methods, directly engaging students, postdoctoral researchers, and faculty across institutions. These activities broadened participation in ASR research and led to independent adoption of LASSO workflows by students beyond the immediate project team. Finally, the project successfully positioned the participating institutions to pursue future DOE research. Preliminary scientific results, coupled with strengthened partnerships and technical capacity, enabled the submission of follow-on proposals to DOE ASR funding opportunities. In this way, the project fulfilled the RDPP goal of seeding durable research capacity and laying the foundation for larger-scale, sustained engagement with DOE ARM and ASR programs.

54 ENVIRONMENTAL SCIENCES↗

Application of physics-informed neural networks (PINNs) solution to coupled thermal and hydraulic processes in silty sands

Abstract The accurate modeling of water and heat transport in soils is crucial for both geo-environmental and geothermal engineering. Traditional modeling methods are problematic because they require well-defined boundaries and initial conditions. Recently, physics-informed neural networks (PINNs), which incorporate partial differential equations (PDEs) to solve forward and inverse problems, have attracted increasing attention in machine learning research. In this study, we applied PINNs to tackle hydraulic and thermal transport coupling forward problems in silty sands. A fully connected deep neural network was utilized for training. This neural network model leverages automatic differentiation to apply the governing equations as constraints, based on the mathematical approximations established by the neural network itself. We conducted forward problems and compared the solutions derived from PINNs with those from Finite Element Method (FEM) simulations. The forward problem results demonstrate the PINNs model’s capability in predicting hydraulic transport, heat transport, and thermal–hydraulic coupling in silty sands under various boundary conditions. The PINNs exhibited great performance in simulating the thermal–hydraulic coupling problem. The accuracy of the PINNs solutions shows its potential for simulation in geotechnical engineering.

Feng, Yuan↗

Spatially and Temporally Explicit Life Cycle Environmental Impacts of Soybean Production in the U.S. Midwest

Quantifying the spatially and temporally explicit life cycle environmental impacts of crop production is critical for designing sustainable supply chains for biofuel and animal sectors. This study assessed life cycle environmental impacts of soybean production in around 1000 Midwest counties over 9 years. A combination of Environmental Policy Integrated Climate model and process-based life cycle assessment model was used to estimate the spatially and temporally explicit life cycle global warming (GW), eutrophication (EU) and acidification (AD) impacts. Sequentially, a machine learning approach was applied to identify the top influential factors among soil, climate and farming practices for spatially and temporally explicit life cycle environmental impacts. The results indicated that significant variations existed in life cycle environmental impacts among counties and across years. Life cycle GW impacts ranged from -11.4 to 22.0 kg CO2-eq. kg soybean-1, whereas life cycle EU and AD impacts varied by a factor of 302 and 44, respectively. Nitrogen application rates, temperature in March and soil texture were the top influencing factors for the spatial-temporal variations in life cycle GW impacts. In contrast, soil organic content and nitrogen application rate were the top influencing factors for the spatial-temporal variations in life cycle EU and AD impacts.

Soybean, life cycle analysis, sustainability, spat↗

Development and Implementation of Dynamic Scripts to Execute Cycled WRF/GSI Forecasts

Automating the coupling of data assimilation (DA) and modeling systems is a unique challenge in the numerical weather prediction (NWP) research community. In recent years, the Development Testbed Center (DTC) has released well-documented tools such as the Weather Research and Forecasting (WRF) model and the Gridpoint Statistical Interpolation (GSI) DA system that can be easily downloaded, installed, and run by researchers on their local systems. However, developing a coupled system in which the various preprocessing, DA, model, and postprocessing capabilities are all integrated can be labor-intensive if one has little experience with any of these individual systems. Additionally, operational modeling entities generally have specific coupling methodologies that can take time to understand and develop code to implement properly. To better enable collaborating researchers to perform modeling and DA experiments with GSI, the Short-term Prediction Research and Transition (SPoRT) Center has developed a set of Perl scripts that couple GSI and WRF in a cycling methodology consistent with the use of real-time, regional observation data from the National Centers for Environmental Prediction (NCEP)/Environmental Modeling Center (EMC). Because Perl is open source, the code can be easily downloaded and executed regardless of the user's native shell environment. This paper will provide a description of this open-source code and descriptions of a number of the use cases that have been performed by SPoRT collaborators using the scripts on different computing systems.

Zavodsky, Bradley↗

Investigating effects of soil chemicals on density of small mammal bioindicators using spatial capture-recapture models

Monitoring the ecological impacts of environmental pollution and the effectiveness of remediation efforts requires identifying relationships between contaminants and the disruption of biological processes in populations, communities, or ecosystems. Wildlife are useful bioindicators, but traditional comparative experimental approaches rely on a staunch and typically unverifiable assumption that, in the absence of contaminants, reference and contaminated sites would support the same densities of bioindicators, thereby inferring direct causation from indirect data. We demonstrate the utility of spatial capture-recapture (SCR) models for overcoming these issues, testing if community density of common small mammal bioindicators was directly influenced by soil chemical concentrations. By modeling density as an inhomogeneous Poisson point process, we found evidence for an inverse spatial relationship between Peromyscus density and soil mercury concentrations, but not other chemicals, such as polychlorinated biphenyls, at a site formerly occupied by a nuclear reactor. Although the coefficient point estimate supported Peromyscus density being lower where mercury concentrations were higher (β = –0.44), the 95% confidence interval overlapped zero, suggesting no effect was also compatible with our data. Estimated density from the most parsimonious model (2.88 mice/ha; 95% CI = 1.63–5.08), which did not support a density-chemical relationship, was within the range of reported densities for Peromyscus that did not inhabit contaminated sites elsewhere. Environmental pollution remains a global threat to biodiversity and ecosystem and human health, and our study provides an illustrative example of the utility of SCR models for investigating the effects that chemicals may have on wildlife bioindicator populations and communities.

36 MATERIALS SCIENCE↗

The Influence of Shear on Deep Convection Initiation. Part II: Simulations

Abstract This study evaluates a hypothesis for the role of vertical wind shear in deep convection initiation (DCI) that was introduced in Part I by examining behavior of a series of numerical simulations. The hypothesis states, “Initial moist updrafts that exceed a width and shear threshold will ‘root’ within a progressively deeper steering current with time, increase their low-level cloud-relative flow and inflow, widen, and subsequently reduce their susceptibility to entrainment-driven dilution, evolving toward a quasi-steady self-sustaining state.” A theoretical model that embodied key elements of the hypothesis was developed in Part I, and the behavior of this model was explored within a multidimensional environmental parameter space. Remarkably similar behavior is evident in the simulations studied here to that of the theoretical model, both in terms of the temporal evolution of DCI and in the sensitivity of DCI to environmental parameters. Notably, both the simulations and theoretical model experience a bifurcation in outcomes, whereby nascent clouds that are narrower than a given initial radius R 0 threshold quickly decay and those above the R 0 threshold undergo DCI. An important assumption in the theoretical model, which states that the cloud-relative flow of the background environment V CR determines cloud radius R , is scrutinized in the simulations. It is shown that storm-induced inflow is small relative to V CR beyond a few kilometers from the updraft edge, and V CR therefore plays a predominant role in transporting conditionally unstable air to the updraft. Thus, the critical role of V CR in determining R is validated.

58 GEOSCIENCES↗

Carolina Coastal Plain Ecological Forecasting: Utilizing NASA Earth Observations to Map Suitable Venus Flytrap Habitat in an Effort to Inform Conservation, Seed Banking, and Reintroduction in the Carolina Coastal Plain and Sandhills Regions

Although the carnivorous plant Venus flytrap (Dionaea muscipula) is recognized globally, its native range is restricted to a small portion of the North and South Carolina Coastal Plain and Sandhills. Within this limited range, Venus flytrap populations are threatened by habitat loss, fire suppression, and poaching. NASA DEVELOP partnered with the North Carolina Botanical Garden (NCBG), the University of North Carolina Herbarium (NCU), and the North Carolina Natural Heritage Program (NCNHP) to support Venus flytrap conservation. The team developed models based on species presence data and environmental variables using the Software for Assisted Habitat Modeling (SAHM) to create a 2021 habitat suitability map for Venus flytrap. These models incorporated Earth observations collected by Landsat 8 Thermal Infrared Sensor (TIRS), Terra Moderate Resolution Imaging Spectroradiometer (MODIS), Advanced Land Observation Satellite (ALOS) Phased Array type L-band Synthetic Aperture Radar (PALSAR), and Sentinel-2 Multispectral Instrument (MSI). To predict areas at high risk of development, the team produced a 2050 land-use change map using TerrSet Land Change Modeler. The team found potential areas of conflict between predicted habitat and forecasted future development. Many areas of suitable habitat were concentrated along the coast where development was likely to occur, placing populations there at risk of extirpation. Overlaying suitable habitat with forecasted land change also identified suitable habitats with minimal risk of development, which may serve as lasting Venus flytrap habitat. These results can inform the NCBG and NCNHP’s conservation decision-making, including targeted seed banking, reintroduction, and prioritization of enduring habitats for protection and management.

Monika Rock↗

Carolina Coastal Plain​ Ecological Forecasting

Although the carnivorous plant Venus flytrap (Dionaea muscipula) is recognized globally, its native range is restricted to a small portion of the North and South Carolina Coastal Plain and Sandhills. Within this limited range, Venus flytrap populations are threatened by habitat loss, fire suppression, and poaching. NASA DEVELOP partnered with the North Carolina Botanical Garden (NCBG), the University of North Carolina Herbarium (NCU), and the North Carolina Natural Heritage Program (NCNHP) to support Venus flytrap conservation. The team developed models based on species presence data and environmental variables using the Software for Assisted Habitat Modeling (SAHM) to create a 2021 habitat suitability map for Venus flytrap. These models incorporated Earth observations collected by Landsat 8 Thermal Infrared Sensor (TIRS), Terra Moderate Resolution Imaging Spectroradiometer (MODIS), Advanced Land Observation Satellite (ALOS) Phased Array type L-band Synthetic Aperture Radar (PALSAR), and Sentinel-2 Multispectral Instrument (MSI). To predict areas at high risk of development, the team produced a 2050 land-use change map using TerrSet Land Change Modeler. The team found potential areas of conflict between predicted habitat and forecasted future development. Many areas of suitable habitat were concentrated along the coast where development was likely to occur, placing populations there at risk of extirpation. Overlaying suitable habitat with forecasted land change also identified suitable habitats with minimal risk of development, which may serve as lasting Venus flytrap habitat. These results can inform the NCBG and NCNHP’s conservation decision-making, including targeted seed banking, reintroduction, and prioritization of enduring habitats for protection and management.

Monika Rock↗

Evidence-based indicator approach to guide preliminary environmental impact assessments of hydropower development

Global expansion of hydropower resources has increased in recent years to meet growing energy demands and fill worldwide gaps in electricity supply. However, hydropower induces significant environmental impacts on river ecosystems - impacts that are addressed through environmental impact assessment (EIA) processes. The need for effective EIA processes is increasing as environmental regulations are either stressed in developing countries undertaking rapid expansion of hydropower capacity or time- and resource-intensive in developed countries. Part of the challenge in implementing EIAs lies in reaching a consensus among stakeholders regarding the most important environmental factors as the focus of impact studies. To help address this gap, we developed a weight-of-evidence approach (and toolkit) as a preliminary and coarse assessment of the most relevant impacts of hydropower on primary components of the river ecosystem, as identified using river function indicators. Through a science-based questionnaire and predictive model, users identify which environmental indicators may be impacted during hydropower development as well as those indicators that have the highest levels of uncertainty and require further investigation. Furthermore, an assessment tool visualizes inter-dependent indicator relationships, which help formulate hypotheses about causal relationships explored through environmental studies. We apply these tools to four existing hydropower projects and one hypothetical new hydropower project of varying sizes and environmental contexts. We observed consistencies between the output of our tools and the Federal Energy Regulatory Commission licensing process (inclusive of EIAs) but also important differences arising from holistic scientific evaluations (our toolkit) versus regulatory policies. The tools presented herein are aimed at increasing the efficiency of the EIA processes that engender environmental studies without loss of rigor or transparency of rationale necessary for understanding, considering, and mitigating the environmental consequences of hydropower.

54 ENVIRONMENTAL SCIENCES↗

Entropy generation method to quantify thermal comfort

The present paper presents a thermodynamic approach to assess the quality of human-thermal environment interaction and quantify thermal comfort. The approach involves development of entropy generation term by applying second law of thermodynamics to the combined human-environment system. The entropy generation term combines both human thermal physiological responses and thermal environmental variables to provide an objective measure of thermal comfort. The original concepts and definitions form the basis for establishing the mathematical relationship between thermal comfort and entropy generation term. As a result of logic and deterministic approach, an Objective Thermal Comfort Index (OTCI) is defined and established as a function of entropy generation. In order to verify the entropy-based thermal comfort model, human thermal physiological responses due to changes in ambient conditions are simulated using a well established and validated human thermal model developed at the Institute of Environmental Research of Kansas State University (KSU). The finite element based KSU human thermal computer model is being utilized as a "Computational Environmental Chamber" to conduct series of simulations to examine the human thermal responses to different environmental conditions. The output from the simulation, which include human thermal responses and input data consisting of environmental conditions are fed into the thermal comfort model. Continuous monitoring of thermal comfort in comfortable and extreme environmental conditions is demonstrated. The Objective Thermal Comfort values obtained from the entropy-based model are validated against regression based Predicted Mean Vote (PMV) values. Using the corresponding air temperatures and vapor pressures that were used in the computer simulation in the regression equation generates the PMV values. The preliminary results indicate that the OTCI and PMV values correlate well under ideal conditions. However, an experimental study is needed in the future to fully establish the validity of the OTCI formula and the model. One of the practical applications of this index is that could it be integrated in thermal control systems to develop human-centered environmental control systems for potential use in aircraft, mass transit vehicles, intelligent building systems, and space vehicles.

Models, Biological↗

Battery Performance and Cost Modeling for Electric-Drive Vehicles (A Manual for BatPaC v5.0)

This manual details the fifth version of the Battery Performance and Cost (BatPaC v5.0) model developed at Argonne National Laboratory for lithium-ion battery packs used in transportation (file “BatPaC 5.0 2022-07-22.xlsm”). BatPaC is a publicly available model that performs a bottom-up lithium-ion battery design and cost calculation. The model designs the battery for a specified power, energy, and vehicle type (i.e., hybrid, plug-in hybrid, or full-electric). The cost of the designed battery is calculated by accounting for every step in the lithium-ion battery manufacturing process. The original model and manual were publicly peer-reviewed by battery experts assembled by the U.S. Environmental Protection Agency. This revised model and manual include changes made in response to comments received from users and the observed trajectory of the industry.

25 ENERGY STORAGE↗

Quasi-Equilibrium States in the Tropics Simulated by a Cloud-Resolving Model: Specific Features and Budget Analysis - Part 1

A series of long-term integrations using the two-dimensional Goddard Cumulus Ensemble (GCE) model were performed by altering imposed environmental components to produce various quasi-equilibrium thermodynamic states. Model results show that the genesis of a warm/wet quasi-equilibrium state is mainly due to either strong vertical wind shear (from nudging) or large surface fluxes (from strong surface winds), while a cold/dry quasi-equilibrium state is attributed to a remarkably weakened mixed-wind shear (from vertical mixing due to deep convection) along with weak surface winds. In general, latent heat flux and net large-scale temperature forcing, the two dominant physical processes, dominate in the beginning stage of the simulated convective systems, then considerably weaken in the final stage, which leads to quasi-equilibrium states. A higher thermodynamic regime is found to produce a larger rainfall amount, as convective clouds are the leading source of rainfall over stratiform clouds even though the former occupy much less area. Moreover, convective clouds are more likely to occur in the presence of strong surface winds (latent heat flux), while stratiform clouds (especially the well-organized type) are favored in conditions with strong wind shear (large-scale forcing). The convective systems, which consist of distinct cloud types due to the variation in horizontal winds, are also found to propagate differently. Accordingly, convective systems with mixed-wind shear generally propagate in the direction of shear, while the system with strong (multidirectional) wind shear propagates in a more complex way. Based on the results from the temperature (Q1) and moisture (Q2) budgets, cloud-scale eddies are found to act as a hydrodynamic 'vehicle' that cascades the heat and moisture vertically. Several other specific features such as atmospheric stability, CAPE, and mass fluxes are also investigated and found to be significantly different between diverse quasi-equilibrium states. Detailed comparisons between the various states are presented.

Shie, C.-L.↗

Information needs, approaches, and case studies in human health risk communication

This article uses ten case studies to illustrate the information needs, various communication approaches, and the communicator's role in explaining environmental health risks from a variety of hazards, to a variety of audiences, over time frames from days to years, using in person consultation, lectures, zooms, and email formats. Events often had a long history before the communication began and may have had a long tail afterward. Audiences may be public officials, companies, workers, communities, or individuals. Each individual may have their own understanding or mental model regarding the hazard, exposure, and risk. The communicator's role or intention may be to reassure an audience that has unrealistic exaggerated concerns or fears or to protect a client if the fears are realistic. Or it may be altruistic to inform a complacent audience to take the risks it faces more seriously. Although risk assessment research has advanced the techniques for communicating abstruse probabilities to audiences with low numeracy, in my experience, audiences are unimpressed by precise–sounding probability numbers, and are more interested in whether exposure is occurring or may occur and how to stop it. Often audiences have reason to be outraged and may be more concerned about punishing wrong doers than about the hazard itself, particularly when the exposure is past and cannot be undone. Thus, there is a difference between discussing the riskiness of a situation (risk communication) and what you are going to do about the situation (risk management). Risk communication is successful when the audience responds as intended, calming down or taking action. These case studies are drawn from a large number of risk communication experiences that I and my Rutgers colleagues have engaged in over the past four decades. Through the 20th century, New Jersey was the most densely industrialized State in United States. New Jersey experienced growth of the chemical and petrochemical industries and the unfortunately profligate disposal of toxic wastes. Having the most Superfund sites of any state is a dubious distinction, but New Jersey also has the most experience in evaluating and responding to these hazards.

60 APPLIED LIFE SCIENCES↗

Environmental Influences on Deep Convective Upscale Growth Rate in Central Argentina From a Convection‐Permitting Simulation

This study uses a convection‐permitting model simulation to describe the environmental conditions under which convective upscale growth occurs in central Argentina, particularly examining environmental parameters when deep convection initially forms that could differentiate the rate of initial upscale growth. Simulated mesoscale convective systems (MCSs) are separated into slow and rapid growth by the rate of spatial growth from convection initiation until reaching the MCS scale. A low‐level jet (LLJ) is found more frequently near the deep convection that experiences rapid growth to an MCS, but its presence alone is not predictive of rapid growth. Using spatially‐averaged parameters, we find that rapid growth to MCSs also occurs in environments that are significantly more thermodynamically favorable with greater low‐level moisture and instability. Fewer significant differences are found in the kinematic environment with only the 0–2 km vertical wind shear magnitude being significantly larger for rapid growth MCSs compared to slow growth MCSs, potentially related to LLJs often peaking near this height. When focusing only on MCSs with the slowest and fastest growth rates, elevated‐layer shear is significantly smaller for very rapid growth MCSs, suggesting elevated‐layer shear may help discriminate between the upper and lower bounds of growth rate. Finally, when upscale growth occurs near the Sierras de Córdoba (SDC) with a LLJ present, rapid growth is also supported by favorable wind shear orientation. However, this does not hold for upscale growth occurring away from the SDC, highlighting the importance of interpreting shear direction relative to the orientation of features initiating deep convection.

Sasaki, Clayton R. S. [Univ. of Washington, Seattl↗

Environmental and Energy Research at the Texas Center for Advanced Scientific Computing and Modeling (CASCaM)

The funding enabled the creation of the (University of North) Texas Center for Advanced Scientific Computing and Modeling (CASCaM). Due to its success, CASCaM has continued to grow beyond the initial team focused on the biological and environmental research discussed herein, with investments by the University of North Texas in new faculty and researchers who contribute to CASCaM research. CASCaM is now a sustainable effort, with researchers across multiple fields including chemistry, physics, biology, mechanical engineering, materials science, and other fields, with multiple researchers engaged in a broad variety of research, including other DOE projects. Over 20 PI’s and ~100 researchers are engaged in CASCaM research. The overall goal of the research effort was to provide greater understanding about carbon capture, storage, and utilization. As part of this effort, the development of computational methods and identification of novel strategies to support the CO2 and CO studies were necessary. Three primary themes were investigated: carbon dioxide and CO catalysis; protein- and amino acid-based strategies towards carbon dioxide capture, storage, and utilization; and, finally, the methodology improvements for modeling carbon dioxide chemistry

54 ENVIRONMENTAL SCIENCES↗