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All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Rovers for Mars Polar Exploration

Mobility is a generic capability needed for Mars exploration. Requirements for mobility range from those to get observations of individual rocks all the way to getting high resolution observations of regional areas. Table 1 shows the required-range of mobility to achieve various tasks. The Pathfinder mission and field experiments simulating rover missions [1, 2, 3, 4, 5] provide guidance as to rover capabilities that can reasonably be expected in the next decade. Rover mobility can be accomplished in a variety of ways, the most common being wheels or tracks and legged-walkers. Wheeled vehicles can traverse over rocks smaller than 1/2 wheel diameter, and with path planning to avoid larger rocks, can traverse terrains comparable to those seen on Mars in the Viking and Pathfinder landing sites. Slopes of 45 deg can be easily negotiated by wheeled rovers. Walking vehicles can negotiate even more complex terrain but requires computation capability to select each leg placement. Extremely complex terrain was traversed by the Nomad II walker which descended into (and most of the way out of) an active volcanic caldera (Mount Spur, AK) in 1995, although a slope failure eventually resulted in broken legs. The traverse range of a rover is limited by its science objectives, performance capabilities, and operational lifetime. The speed of rover traverse is a relative minor factor. With a different communication system, and no stops for science experiments, Sojourner could probably have traveled a kilometer. But, achieving land speed records is not a major objective of a science mission. Achieving science objectives requires targeting particular objects and studying them in detail, and the associated operational requirements will likely limit rover traverse range significantly. Traversing from target to target requires relatively few command cycles provided the traverse is over a short enough distance that it can be adequately planned. An operational goal of 100 m traverse per command cycle, arriving at a predetermined target, seems achievable. Investigating science targets requiring manipulator or instrument placement and sample collection will likely take several command cycles per target. Mission simulations [6] have demonstrated that traverse dI stances of 100-300 m, with detailed investigation of 5-10 targets take 50-100 command cycles, not unlike the Pathfinder experience in spite of the use of larger, faster, more capable rovers. Significant advances in rover autonomy will be needed to improve this Situation and it is not clear how much improvement will be brought to flight programs in the next decade. Dust accumulation on solar panels degrades power over time and, without dust removal, rover operational lifetimes may be limited to 90 sols.

Stoker, Carol↗
DOE OSTI2021

Effects of Ionic Group Distribution on the Structure and Dynamics of Amorphous Polymer Melts

Ionizable groups tethered to a polymer backbone often associate to form ionic clusters, whose features are determined by the balance of the polymer backbone and electrostatics. These assemblies impact the dynamics of the macromolecules and their ability to transport ions. Here, using fully atomistic molecular dynamics (MD) simulations, we investigate the effects of the distribution of ionizable groups along the polymer backbone on cluster characteristics and the resulting impacts on the structure and dynamics of amorphous polymers. Particularly, we probe polystyrene sulfonates (PSS) with random, precise, and block configurations of the SO 3 – sulfonate groups along the backbone with Na + as the counterion. We find that the distribution of the ionic groups affects the shape and distribution of the clusters as well as the internal packing of the ionizable groups in the cluster and the number of unique chains that participate in each cluster, affecting the structure and the dynamics of the polymers. Furthermore, the signature of ionic clusters, observed in the static structure factor S(q) for all three distributions, is significantly more pronounced for the precise and blocky polymers compared to the random one. Remarkably, we find that the local mobility of the polymer segments is not only affected by the number and size of the clusters but also by the number of polymer chains associated with clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SU-E-T-437: Four-Dimensional Treatment Planning for Lung VMAT-SBRT

Purpose: To assess optimal treatment planning approach of Volumetric Modulated Arc Therapy for lung Stereotactic Body Radiation Therapy (VMAT-SBRT). Methods: Subjects were 10 patients with lung cancer who had undergone 4DCT. The internal target volume (ITV) volume ranged from 2.6 to 16.5cm{sup 3} and the tumor motion ranged from 0 to 2cm. From 4DCT, which was binned into 10 respiratory phases, 4 image data sets were created; maximum intensity projection (MIP), average intensity projection (AIP), AIP with the ITV replaced by 0HU (RITV-AIP) and RITV-AIP with the planning target volume (PTV) minus the internal target volume was set to −200 HU (HR-AIP). VMAT-SBRT plans were generated on each image set for a patient. 48Gy was prescribed to 95% of PTV. The plans were recalculated on all phase images of 4DCT and the dose distributions were accumulated using a deformable image registration software MIM Maestro™ as the 4D calculated dose to the gross tumor volume (GTV). The planned dose to the ITV and 4D calculated dose to the GTV were compared. Results: In AIP plan, 10 patients average of all dose parameters (D1%, D-mean, and D99%) discrepancy were 1Gy or smaller. MIP and RITV-AIP plans resulted in having common tendency and larger discrepancy than AIP plan. The 4D dose was lower than the planned dose, and 10 patients average of all dose parameters discrepancy were in range 1.3 to 2.6Gy. HR-AIP plan had the largest discrepancy in our trials. 4D calculated D1%, D-mean, and D99% were resulted in 3.0, 4.1, and 6.1Gy lower than the expected in plan, respectively. Conclusion: For all patients, the dose parameters expected in AIP plan approximated to 4D calculated. Using AIP image set seems optimal treatment planning approach of VMAT-SBRT for a mobile tumor. Funding Support: This work was supported by the Japan Society for the Promotion of Science Core-to-Core program (No. 23003)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Laparoscopic Isolated Total Caudate Lobectomy for Hepatocellular Carcinoma Located in the Paracaval Portion of the Cirrhotic Liver

Background: Despite the widespread use of laparoscopic hepatectomies in past decades, laparoscopic isolated total caudate lobectomy for hepatocellular carcinoma (HCC) remains challenging,{sup 1,2} especially for patients with cirrhosis. Moreover, a laparoscopic isolated total caudate lobectomy for HCC originating in the paracaval portion of the caudate lobe is very rare. We herein present a video showing laparoscopic total caudate lobectomy for a cirrhotic patient with HCC located in the paracaval portion of the caudate lobe. Methods: A 58-year-old woman who suffered from hepatitis C virus-related cirrhosis was admitted to our institution. The preoperative computed tomography showed a 2.5 × 2.0 cm liver mass located in segment I that was very close to the right hepatic pedicle. Although her liver function was Child–Pugh A, the indocyanine green (ICG)-15 test was high at 10.9%. Right hepatectomy plus caudate lobectomy was not adopted because of the severe cirrhosis and the elevated ICG-15. Thus, laparoscopic isolated total caudate lobectomy was contemplated. Results: The patient was placed in the supine position. After full mobilization, the caudate lobe was exposed. The third porta of the liver was then dissected and the short hepatic veins were controlled with clips and LigaSure. The dissection was finished when the whole third porta of the liver was freed. Subsequently, the portal branches to the caudate lobe were ligated and cut. The combination between the left- and right-sided laparoscopic approaches was used to transect liver parenchyma. The superficial parenchyma was divided using an harmonic scalpel, while the deeper tissue was divided using a Cavitron ultrasonic aspirator (CUSA). The Pringle maneuver was used intermittently during the parenchymal transection as necessary. In the left-sided approach, the caudate lobe was resected along the left and middle hepatic vein toward the right side, to expose the dorsal semicircle of the right hepatic vein. In the right-sided approach, the resection started from the right border of the process portion to the root of the right hepatic vein in the cranial direction. Finally, the whole caudate lobe was resected and the three main hepatic veins were exposed on the cutting plane. The specimen was removed from suprapubic incision. The operative time was 300 min and the total Pringle time was 50 min. The postoperative course was uneventful. Conclusions: A laparoscopic isolated total caudate lobectomy for HCC located in the paracaval portion of the cirrhotic liver seems to be feasible and safe in selected patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Uranium(VI) Sorption onto Montmorillonite Clay in the Presence of Ca2+/Calcite Impurities

The storage of nuclear waste creates a series of significant environmental risks. One attempt to minimize these potential impacts is the use of underground geological repositories, where waste containers are surrounded by geologic buffer materials creating an engineered barrier. One buffer material that has been of interest is bentonite, which is largely composed of montmorillonite clay. These barriers limit the mobility of radioactive contaminants, such as uranium(VI), into environmental systems based on contaminant sorption onto the clay material. System conditions, such as pH, the presence of mineral impurities such as calcite, and the concentrations of U(VI) and atmospheric CO2 also affect the sorption behavior of U(VI) onto these clay barriers. This study focuses on the effects of Ca2+ and calcite (CaCO3), a common impurity found in montmorillonite on the sorption behavior of U(VI). Computer simulations of the chemical solution species (chemical form) of U(VI), in the absence and presence of Ca2+/calcite impurities are performed in parallel with laboratory sorption experiments. Experimental data will be compared to modeling results to help obtain further insights regarding the impacts of Ca2+/calcite impurities on U(VI) solution speciation and sorption behavior onto montmorillonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2014

NASA Wearable Technology CLUSTER 2013-2014 Report

Wearable technology has the potential to revolutionize the way humans interact with one another, with information, and with the electronic systems that surround them. This change can already be seen in the dramatic increase in the availability and use of wearable health and activity monitors. These devices continuously monitor the wearer using on-­‐body sensors and wireless communication. They provide feedback that can be used to improve physical health and performance. Smart watches and head mounted displays are also receiving a great deal of commercial attention, providing immediate access to information via graphical displays, as well as additional sensing features. For the purposes of the Wearable Technology CLUSTER, wearable technology is broadly defined as any electronic sensing, human interfaces, computing, or communication that is mounted on the body. Current commercially available wearable devices primarily house electronics in rigid packaging to provide protection from flexing, moisture, and other contaminants. NASA mentors are interested in this approach, but are also interested in direct integration of electronics into clothing to enable more comfortable systems. For human spaceflight, wearable technology holds a great deal of promise for significantly improving safety, efficiency, autonomy, and research capacity for the crew in space and support personnel on the ground. Specific capabilities of interest include: Continuous biomedical monitoring for research and detection of health problems. Environmental monitoring for individual exposure assessments and alarms. Activity monitoring for responsive robotics and environments. Multi-modal caution and warning using tactile, auditory, and visual alarms. Wireless, hands-free, on-demand voice communication. Mobile, on-demand access to space vehicle and robotic displays and controls. Many technical challenges must be overcome to realize these wearable technology applications. For example, to make a wearable device that is both functional and comfortable for long duration wear, developers must strive to reduce electronic mass and volume while also addressing constraints imposed by the body attachment method. Depending on the application, the device must be placed in a location that the user can see and reach, and that provides the appropriate access to air and the wearer's skin. Limited power is available from body-­‐worn batteries and heat must be managed to prevent discomfort. If the clothing is to be washed, there are additional durability and washability hurdles that traditional electronics are not designed to address. Finally, each specific capability has unique technical challenges that will likely require unique solutions. In addition to the technical challenges, development of wearable devices is made more difficult by the diversity of skills required and the historic lack of collaboration across domains. Wearable technology development requires expertise in textiles engineering, apparel design, software and computer engineering, electronic design and manufacturing, human factors engineering, and application-­‐specific fields such as acoustics, medical devices, and sensing. Knowledge from each of these domains must be integrated to create functional and comfortable devices. For this reason, the diversity of knowledge and experience represented in the Wearable Technology is critical to overcoming the fundamental challenges in the field.

Simon, Cory↗
DOE OSTI2024

Molecular Dynamics Study of the Effect of Grafting Density on Ion Diffusivity in a MARTINI Coarse-Grained Strong Polyelectrolyte Brush

Because surface-grafted polyelectrolyte brushes (PEBs) are responsive to external stimuli, such as electric fields and ionic strength, PEBs are attractive for applications ranging from drug delivery to separation technologies. Essential to PEB utilization is understanding how critical parameters like grafting density (σ) impact the PEB structure and the dynamics of the PEB and counterions. To study the effect of σ on PEB and the counterion structure and dynamics, we fine-tune a coarse-grained model that retains the chemical specificity of a strong polyelectrolyte, poly[(2-(methacryloyloxy)ethyl) trimethylammonium chloride] (PMETAC), using the MARTINI force field. Using “salt-free” conditions where the counterion concentration balances the charge on the brush, we build coarse-grained (CG) molecular dynamics simulations for MARTINI PMETAC brushes (N = 150 monomers; M W = 31.2 kg/mol) at experimentally relevant values of σ = 0.05, 0.10, 0.20, and 0.40 chains/nm 2 . Using 5 μs simulations, we investigate the effects of grafting density on the PEB structure, ion dissociation dynamics, polymer mobility, and counterion diffusivity. Results show that competition between electrostatic interactions, steric hindrance, and polymer mobility controls counterion diffusivity. Finally, the interplay of these factors leads to diffusivity that depends non-monotonically on σ, with counterion diffusivity peaking at an intermediate σ = 0.10 chains/nm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

GEMINI Case Study

Sandia's GEMINI-Scout Mine Rescue Robot is an unmanned ground vehicle designed to enter potentially hazardous environments to explore, assess, and evaluate dangerous situations first responders may face when conducting a rescue mission. GEMINI is approximately four feet long and two feet tall, which enables the robot to maneuver through small locations on rough terrains caused by earthquakes, fires, or radiological incidents. GEMINI uses track propulsion to climb stairs, travel through gravel and sand pits, pivot in place, and traverse 45-degree climbs with few problems. Furthermore, the vehicle's dual tracked-chassis design allows it to operate in hostile, dark, muddy, high-temperature, and explosive debris-strewn environments, while maintaining efficient ground mobility. The mobility and modularity of the vehicle allow for easy integration of sensors to conduct gas and temperature sensing and offers pan/tilt, zoom color, and thermal camera video streaming capabilities. The vehicle is also able to carry a payload of about 50 pounds of batteries and can handle an additional 200 pounds of payload, whether for additional diagnostics, supplies, or clothing for those trapped in an effected area. GEMINI is remotely operated through a wireless connection and an onboard computer running a customized embedded control application, which directly communicates to all onboard components except for the audio and video systems. When line of sight is not possible, operators use a shockresistant fiber optic cable to ensure continuous functionality of the vehicle. This allows for direct local control of the vehicle, which streams collected data back to the operator for enhanced situational awareness. In addition, the vehicle incorporates safety features such as explosion proof housing to ensure safe electronic operations in hazardous gas or flooded environments; a four-channel video link and two-way audio to ensure located survivors can communicate with operators; and an MSHA-approved multi-gas sensor to monitor air quality.

42 ENGINEERING↗
NASA NTRS1997

Neural Network Based Sensory Fusion for Landmark Detection

NASA is planning to send numerous unmanned planetary missions to explore the space. This requires autonomous robotic vehicles which can navigate in an unstructured, unknown, and uncertain environment. Landmark based navigation is a new area of research which differs from the traditional goal-oriented navigation, where a mobile robot starts from an initial point and reaches a destination in accordance with a pre-planned path. The landmark based navigation has the advantage of allowing the robot to find its way without communication with the mission control station and without exact knowledge of its coordinates. Current algorithms based on landmark navigation however pose several constraints. First, they require large memories to store the images. Second, the task of comparing the images using traditional methods is computationally intensive and consequently real-time implementation is difficult. The method proposed here consists of three stages, First stage utilizes a heuristic-based algorithm to identify significant objects. The second stage utilizes a neural network (NN) to efficiently classify images of the identified objects. The third stage combines distance information with the classification results of neural networks for efficient and intelligent navigation.

Kumbla, Kishan -K.↗
DOE OSTI2022

Findings on Subtask 3.1 - Bakken Rich Gas Enhanced Oil Recovery Project

Total in-place oil for the Bakken petroleum system (BPS) (which includes the Bakken and Three Forks Formations) has been estimated to be 600 billion barrels (bbl). However, BPS wells have decline rates as high as 85% over the first 3 years of their lives, and primary recovery factors typically range from 3% to 10% of original oil in place. Given the low initial recovery rates, even small incremental productivity improvements could dramatically increase technically recoverable oil in the BPS. One potential solution is enhanced oil recovery (EOR) using gas injection, such as carbon dioxide (CO2) or hydrocarbon (HC) gases. While commonly used in conventional reservoirs, CO2 EOR in unconventional tight oil reservoirs has been limited to pilot tests. EOR using rich gas (mixture of methane, ethane, and propane) has also been employed in numerous pilots in several unconventional plays and has recently been successfully applied in the Eagle Ford play. If successful, large-scale gas-based EOR in the BPS could dramatically increase oil productivity and recovery factors and extend the life of the play for decades. While CO2 may be a technically suitable working fluid for EOR in the BPS, supplies are limited and costs for using CO2 in EOR pilots are prohibitively high. Meanwhile, produced gas flaring has presented challenges for BPS operators in North Dakota. Analysis conducted by the North Dakota Pipeline Authority indicates that the current gas-gathering infrastructure in North Dakota is insufficient to accommodate all of the associated gas that is produced from the BPS. The geographically isolated location of North Dakota relative to large natural gas markets, combined with suppressed natural gas prices, has made it economically challenging for industry to invest capital in expanding gas-gathering infrastructure in the state. These circumstances led to a research program conducted by the Energy & Environmental Research Center (EERC) in partnership with Liberty Resources Management Company LLC (LR) to examine the potential to use rich gas injection for EOR and mitigate flaring. A rich gas EOR pilot test was designed and executed by LR at its Stomping Horse development area in Williams County, North Dakota. From July 2018 through May 2019, a total of 160 million standard cubic feet (MMscf) of rich produced gas was injected into the BPS using five different wells in a sequential injection strategy. LR’s Leon–Gohrick drill spacing unit (DSU) was used as the test site. Regulatory oversight was provided by the North Dakota Industrial Commission (NDIC). Technical support was provided by the EERC through a series of laboratory, modeling, and field-based activities, and additional post-pilot research activities incorporated learnings from the test, developed new laboratory data, improved fracture modeling methods, and developed machine learning and big data analytics. The results from the Stomping Horse rich gas EOR pilot activities indicate that developing an effective, economical EOR approach for the BPS will require more field tests. Another key lesson learned from the Stomping Horse tests is that detailed pre- and posttest data on reservoir conditions and fluids production are essential. Robust reservoir characterization provides information that is crucial to creating realistic geomodels and conducting valid dynamic simulations of potential EOR scenarios. A detailed understanding of the completions and production history of offset wells is also necessary for valid test result interpretations. This knowledge is essential to designing the operational parameters of injectivity tests and interpreting the results. A conformance control strategy is also essential to success. Laboratory-based examinations of rich gas interactions with reservoir fluids and rocks were conducted, with an emphasis on determining the ability to mobilize oil in the tight reservoir rocks and shales of the BPS. Injection fluid composition was shown to have a positive impact on reducing reservoir oil minimum miscibility pressure (MMP), reducing interfacial tension (IFT), and altering wettability. IFT and contact angle measurements demonstrated that wettability can be altered in the presence of rich gas, suggesting the potential to improve oil recovery. Iterative modeling of surface infrastructure and reservoir performance using data generated by the various project activities was conducted. A geologic model of the Stomping Horse area was built; history-matched oil, gas, and water production was used in simulations of various EOR scenarios. Early programmatic modeling results were used to support LR’s design and operation of the EOR pilot and to provide insight regarding optimization of future commercial-scale BPS EOR design and operations. Post-pilot modeling focused on alternative methods of understanding complex fracture networks and accelerating simulation time. These led to improved simulation run times and provide excellent history-matching results. Several of these iterative models were used as the bases for developing algorithms into machine learning and big data analytics. History matching in reservoir simulation is time-consuming and computer processing-intensive. Machine learning algorithms were created, and an automated history-matching tool was developed. A large set of synthetic reservoir simulations were created to generate well responses (oil, gas, and water production, well bottomhole pressure [BHP], and tracer or propane breakthrough) for a set of EOR operating parameters that included offset well status (open or closed), injectate (rich gas or propane), injection rate, and injection well BHP. A user interface was developed to provide real-time visualization. Machine learning-based models were developed to provide rapid forecasting of well performance given a set of user-defined EOR operating parameters. These predictive models allow the user to modify the offset well status, injection rate, and injection well BHP and rapidly forecast future production performance. The combination of real-time visualization tools with real-time forecasting tools provides a framework for real-time control—operational changes that the EOR site operator can enact (e.g., changing gas injection rates) to affect the observed performance and potentially improve the EOR outcome. There is great reason to be optimistic about the future of EOR in the Bakken. The results of the laboratory studies suggest significant potential for high rates of oil mobilization using produced field gas injection under the right conditions. The results of the lab studies, combined with rigorous statistical analysis of well production data and associated modeling efforts, confirm the notion that fluid mobility within the reservoir is controlled by fractures. As more knowledge is gained about the nature and distribution of fracture networks in the Bakken, the industry will be in a better position to predict and, ultimately, influence fluid mobility. New field tests are necessary to develop a more complete understanding of those conditions. Thoughtful and creatively engineered field tests within a well-characterized geologic setting will yield the fundamental knowledge needed to take Bakken oil production to the next level. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission’s Oil and Gas Research Program and Computer Modelling Group.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS2012

Determining Wheel-Soil Interaction Loads Using a Meshfree Finite Element Approach Assisting Future Missions with Rover Wheel Design

A wheel experiencing sinkage and slippage events poses a high risk to rover missions as evidenced by recent mobility challenges on the Mars Exploration Rover (MER) project. Because several factors contribute to wheel sinkage and slippage conditions such as soil composition, large deformation soil behavior, wheel geometry, nonlinear contact forces, terrain irregularity, etc., there are significant benefits to modeling these events to a sufficient degree of complexity. For the purposes of modeling wheel sinkage and slippage at an engineering scale, meshfree finite element approaches enable simulations that capture sufficient detail of wheel-soil interaction while remaining computationally feasible. This study demonstrates some of the large deformation modeling capability of meshfree methods and the realistic solutions obtained by accounting for the soil material properties. A benchmark wheel-soil interaction problem is developed and analyzed using a specific class of meshfree methods called Reproducing Kernel Particle Method (RKPM). The benchmark problem is also analyzed using a commercially available finite element approach with Lagrangian meshing for comparison. RKPM results are comparable to classical pressure-sinkage terramechanics relationships proposed by Bekker-Wong. Pending experimental calibration by future work, the meshfree modeling technique will be a viable simulation tool for trade studies assisting rover wheel design.

Contreras, Michael T.↗
DOE OSTI2017

Novel Analysis and Visualization of Chemical Events for Public Health Surveillance

Pacific Northwest National Laboratory hosted an intern-based web application development contest in the summer of 2016 centered around developing novel chemical surveillance applications to aid in health situational awareness. Making up the three teams were three graduate students (n=9) from various US schools majoring in non-public health domains, such as computer science and user design. The interns successfully developed three applications that demonstrated a value-add to chemical surveillance—ChemAnalyzer (text analytics), RetroSpect (retrospective analysis of chemical events),and ToxicBusters (geo-based trend analytics). These applications will be the basis for the first chemical surveillance application to be incorporated into the DTRA Biosurveillance Ecosystem (BSVE).Pacific Northwest National Laboratory (PNNL), on behalf the Defense Threat Reduction Agency (DTRA; project number CB10190), hosts an annual intern- based web app development contest. Previous competitions have focused on mobile biosurveillance. The 2016 competition pivoted away from biosurveillance to focus on addressing challenges within the field of chemical surveillance and increasing public health chemical situational awareness. The result of the app will be integrated within the DTRA BSVE. PNNL hosted nine graduate interns for a 10-week period in the summer of 2016 as participants in a summer web application development contest. Students were drawn from such fields as software engineering and user experience and design and placed into three teams of three students. The challenge presented to the interns was to design and develop a fully-functional web application that would address a critical need within the chemical surveillance community. The interns developed their own ideas (vetted by PNNL and DTRA), discovered and integrated their own data sources, and produced their own visualizations and analytics, independent of any assistance outside of that provided in an advisory capacity. The competition end with a judging event with a panel of subject matter experts and cash awards were distributed to the teams. Each team produced a unique application. Although there was mild overlap between some of the ideas, the applications were developed independently and each reflected the unique contributions of the teams. ChemAnalyzer is a text-analytics platform designed to facilitate more data-driven decision, given a corpus of text data about a chemical event. Their platform provided the ability to automatically identify and highlight key words in documents related to chemical events. The keywords are drawn from an ontology installed with the system, as well as any user-identified keywords. The ChemAnalyzer team finished in third place. The RetroSpect team developed a visual analytic tool for performing retrospective analysis and monitoring of chemical events. Their app provided the ability to search and analyze past events, as well as visualization of state and county information for the recorded chemical events. The RetroSpect team finished in second place. The Toxic busters team - the winners of the competition - created a geo-based situational awareness tool for tracking chemical events. Their app featured an updateable map overlay, search functionality for finding specific or related events, incident and city/state/national-level statistics and trends, as well as news and social media integration based on keywords related to chemical surveillance. Each of the apps developed by the teams provides value to an analyst tasked with monitoring chemical events. The apps integrated unique data sources to provides a full picture of a chemical event, and its effects upon the surrounding population. This integrated analytics provides a valuable benefit over existing workflows, where analysts must monitor news, social, and other information sources manually for real-time information. The apps developed by these interns are designed to enable identification and analysis of the incident as quickly as possible, allowing for more timely assessments of the incident and its impacts. The web app development contest provided a unique opportunity for students to learn about the emerging needs in chemical surveillance as it relates to health situational awareness. Students were drawn from a variety of fields and were tasked with developing novel web apps addressing some of the most pressing challenges in the field of chemical surveillance. The ideas generated by the students will help form the basis for future chemical surveillance application development to be integrated with the DTRABSVE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dynamic electrophoretic fingerprinting of the HIV-1 envelope glycoprotein

Background: Interactions between the HIV-1 envelope glycoprotein (Env) and its primary receptor CD4 are influenced by the physiological setting in which these events take place. In this study, we explored the surface chemistry of HIV-1 Env constructs at a range of pH and salinities relevant to mucosal and systemic compartments through electrophoretic mobility (EM) measurements. Sexual transmission events provide a more acidic environment for HIV-1 compared to dissemination and spread of infection occurring in blood or lymph node. We hypothesize functional, trimeric Env behaves differently than monomeric forms. Results: The dynamic electrophoretic fingerprint of trimeric gp140 revealed a change in EM from strongly negative to strongly positive as pH increased from that of the lower female genital tract (pHx) to that of the blood (pHy). Similar findings were observed using a trimeric influenza Haemagglutinin (HA) glycoprotein, indicating that this may be a general attribute of trimeric viral envelope glycoproteins. These findings were supported by computationally modeling the surface charge of various gp120 and HA crystal structures. To identify the behavior of the infectious agent and its target cells, EM measurements were made on purified whole HIV-1 virions and primary T-lymphocytes. Viral particles had a largely negative surface charge, and lacked the regions of positivity near neutral pH that were observed with trimeric Env. T cells changed their surface chemistry as a function of activation state, becoming more negative over a wider range of pH after activation. Soluble recombinant CD4 (sCD4) was found to be positively charged under a wide range of conditions. Binding studies between sCD4 and gp140 show that the affinity of CD4-gp140 interactions depends on pH. Conclusions: Taken together, these findings allow a more complete model of the electrochemical forces involved in HIV-1 Env functionality. These results indicate that the influence of the localized environment on the interactions of HIV with target cells are more pronounced than previously appreciated. There is differential chemistry of trimeric, but not monomeric, Env under conditions which mimic the mucosa compared to those found systemically. This should be taken into consideration during design of immunogens which targets virus at mucosal portals of entry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Forecasting influenza activity using machine-learned mobility map

Human mobility is a primary driver of infectious disease spread. However, existing data is limited in availability, coverage, granularity, and timeliness. Data-driven forecasts of disease dynamics are crucial for decision-making by health officials and private citizens alike. In this work, we focus on a machine-learned anonymized mobility map (hereon referred to as AMM) aggregated over hundreds of millions of smartphones and evaluate its utility in forecasting epidemics. We factor AMM into a metapopulation model to retrospectively forecast influenza in the USA and Australia. We show that the AMM model performs on-par with those based on commuter surveys, which are sparsely available and expensive. We also compare it with gravity and radiation based models of mobility, and find that the radiation model’s performance is quite similar to AMM and commuter flows. Additionally, we demonstrate our model’s ability to predict disease spread even across state boundaries. Our work contributes towards developing timely infectious disease forecasting at a global scale using human mobility datasets expanding their applications in the area of infectious disease epidemiology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Virtual machine-based simulation platform for mobile ad-hoc network-based cyber infrastructure

In modeling and simulating complex systems such as mobile ad-hoc networks (MANETs) in de-fense communications, it is a major challenge to reconcile multiple important considerations: the rapidity of unavoidable changes to the software (network layers and applications), the difficulty of modeling the critical, implementation-dependent behavioral effects, the need to sustain larger scale scenarios, and the desire for faster simulations. Here we present our approach in success-fully reconciling them using a virtual time-synchronized virtual machine(VM)-based parallel ex-ecution framework that accurately lifts both the devices as well as the network communications to a virtual time plane while retaining full fidelity. At the core of our framework is a scheduling engine that operates at the level of a hypervisor scheduler, offering a unique ability to execute multi-core guest nodes over multi-core host nodes in an accurate, virtual time-synchronized manner. In contrast to other related approaches that suffer from either speed or accuracy issues, our framework provides MANET node-wise scalability, high fidelity of software behaviors, and time-ordering accuracy. The design and development of this framework is presented, and an ac-tual implementation based on the widely used Xen hypervisor system is described. Benchmarks with synthetic and actual applications are used to identify the benefits of our approach. The time inaccuracy of traditional emulation methods is demonstrated, in comparison with the accurate execution of our framework verified by theoretically correct results expected from analytical models of the same scenarios. In the largest high fidelity tests, we are able to perform virtual time-synchronized simulation of 64-node VM-based full-stack, actual software behaviors of MANETs containing a mix of static and mobile (unmanned airborne vehicle) nodes, hosted on a 32-core host, with full fidelity of unmodified ad-hoc routing protocols, unmodified application executables, and user-controllable physical layer effects including inter-device wireless signal strength, reachability, and connectivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Migration of point defects and a defect pair in zinc oxide using the dimer method

The migration mechanism and the minimum energy path of vacancies, interstitials and an interstitial-vacancy pair in zinc oxide have been studied by the dimer method. The in-plane and out-of-plane migrations of zinc and oxygen vacancies are found to be anisotropic. The kick-out mechanism is energetically preferred to zinc and oxygen interstitials that can easily migrate through the ZnO crystal lattice. In addition, the migration process of an interstitial-vacancy pair as a complex of an octahedral oxygen interstitial and a zinc vacancy is dominated by an oxygen interstitial/zinc vacancy successive migration. The energy barriers indicate that the existence of oxygen interstitial in the defect pair can promote the mobility of zinc vacancy, whereas the migration of oxygen interstitial is slowed down due to the presence of zinc vacancy. In the end, we show a possible migration path of the interstitial-vacancy pair that can be dissociated through a set of displacement movements.

Computer simulations↗
DOE OSTI2012

Multi-Timescale Investigation of Radiation Damage near TiO2 Rutile Grain Boundaries

Although grain boundaries (GBs) have been experimentally demonstrated to serve as sinks for absorbing radiation induced defects and improving the radiation tolerance of materials, the detailed atomistic interactions between defects and GBs leading to this enhanced tolerance are not well understood. In oxide ceramics the interactions are further complicated as defects can be charged and grain boundaries may exhibit space charge and charge dipole effects. Here, we use two atomistic modeling methods to examine the role of GBs in a model oxide system, rutile TiO2, in modifying defect production during irradiation events. The GB studied is a symmetric tilt GB with a rotation axis of [100] and a rotation angle of 15.25{sup o}. We use molecular dynamics to investigate defect production near the GB at both 300K and 1000 K and find that the damage production is sensitive to the initial distance of the primary knock-on atom (PKA) from the GB. We find three distinct regimes in which GBs have different effects on modifying defect production. Similar to GBs in metals, the GB absorbs more interstitials than vacancies at certain distances while this behavior of biased loading of interstitials diminishes at other distances. Further, we obtain the statistics of both interstitial and vacancy clusters 2 produced in collision cascades in terms of their compositions at two temperatures. We find that perfectly stoichiometric defect clusters (Schottky and anti-Schottky clusters) represent a small fraction of the total defect clusters produced. Moreover, a significant reduction in the number of interstitial clusters at 1000 K compared to 300 K is thought to be a consequence of enhanced migration of interstitials towards the GB. Finally the kinetic properties of certain defect clusters are investigated with temperature accelerated dynamics, without any priori assumptions of migration mechanisms. We find that small interstitial clusters become mobile at high temperatures while small vacancy clusters do not. Multiple migration pathways exist and are typically complex and non-intuitive. We use this kinetic information to explain experimental observations and predict their long-time migration behavior near GBs.

36 MATERIALS SCIENCE↗