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Smith, Jeremy

Publications and source records attributed to Smith, Jeremy.

26 records · Page 2

Supercomputer Simulations Help Develop New Approach to Fight Antibiotic Resistance

ORNL leveraged powerful supercomputing to support research led by University of Oklahoma scientists to identify chemicals that seek out and disrupt bacterial proteins called efflux pumps, known to be a major cause of antibiotic resistance. By running simulations on Titan, the team selected molecules most likely to target and potentially disable the assembly of efflux pumps found in E. coli bacteria cells.

47 OTHER INSTRUMENTATION↗

Molecular transformations of phenolic SOA during photochemical aging in the aqueous phase: competition among oligomerization, functionalization, and fragmentation

Abstract. Organic aerosol is formed and transformed in atmospheric aqueous phases (e.g., cloud and fog droplets and deliquesced airborne particles containing small amounts of water) through a multitude of chemical reactions. Understanding these reactions is important for a predictive understanding of atmospheric aging of aerosols and their impacts on climate, air quality, and human health. In this study, we investigate the chemical evolution of aqueous secondary organic aerosol (aqSOA) formed during reactions of phenolic compounds with two oxidants – the triplet excited state of an aromatic carbonyl (3C∗) and hydroxyl radical (•OH). Changes in the molecular composition of aqSOA as a function of aging time are characterized using an offline nanospray desorption electrospray ionization mass spectrometer (nano-DESI MS) whereas the real-time evolution of SOA mass, elemental ratios, and average carbon oxidation state (OSC) are monitored using an online aerosol mass spectrometer (AMS). Our results indicate that oligomerization is an important aqueous reaction pathway for phenols, especially during the initial stage of photooxidation equivalent to ∼ 2 h irradiation under midday winter solstice sunlight in Northern California. At later reaction times functionalization (i.e., adding polar oxygenated functional groups to the molecule) and fragmentation (i.e., breaking of covalent bonds) become more important processes, forming a large variety of functionalized aromatic and open-ring products with higher OSC values. Fragmentation reactions eventually dominate the photochemical evolution of phenolic aqSOA, forming a large number of highly oxygenated ring-opening molecules with carbon numbers (nC) below 6. The average nC of phenolic aqSOA decreases while average OSC increases over the course of photochemical aging. In addition, the saturation vapor pressures (C∗) of dozens of the most abundant phenolic aqSOA molecules are estimated. A wide range of C∗ values is observed, varying from < 10−20 µg m−3 for functionalized phenolic oligomers to > 10 µg m−3 for small open-ring species. The detection of abundant extremely low-volatile organic compounds (ELVOC) indicates that aqueous reactions of phenolic compounds are likely an important source of ELVOC in the atmosphere.

54 ENVIRONMENTAL SCIENCES↗

Thermal Conductivity Comparison of Indium Gallium Zinc Oxide Thin Films: Dependence on Temperature, Crystallinity, and Porosity

Here, the cross-plane thermal conductivity of InGaZnO (IGZO) thin films was measured using the 3ω technique from 18 to 300 K. The studied morphologies include amorphous (a-IGZO), semicrystalline (semi-c-IGZO), and c-axis-aligned single-crystal-like IGZO (c-IGZO) grown by pulsed laser deposition (PLD) as well as a-IGZO deposited by sputtering and by solution combustion processing. The atomic structures of the amorphous and crystalline films were simulated with ab initio molecular dynamics. The film quality and texturing information was assessed by X-ray diffraction and grazing incidence wide-angle X-ray scattering. X-ray reflectivity was also conducted to quantify film densities and porosities. All the high-density films exhibit an empirical power-law temperature dependence of the thermal conductivity $κ \sim T^{0.6}$ in the specified temperature range. Among the PLD dense films, semi-c-IGZO exhibits the highest thermal conductivity, remarkably exceeding both films with more order (c-IGZO) and with less order (a-IGZO) by a factor of 4. The less dense combustion-synthesized films, on the other hand, exhibited lower thermal conductivity, quantitatively consistent with a porous film using either an effective medium or percolation model. All samples are consistent with the porosity-adapted Cahill–Pohl (p-CP) model of minimum thermal conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High Speed Mobility Through On-Demand Aviation

Game changing advances come about by the introduction of new technologies at a time when societal needs create the opportunity for new market solutions. A unique opportunity exists for NASA to bring about such a mobility revolution in General Aviation, extendable to other aviation markets, to maintain leadership in aviation by the United States. This report outlines the research carried out so far under NASA's leadership towards developing a new mobility choice, called Zip Aviation1,2,3. The feasibility, technology and system gaps that need to be addressed, and pathways for successful implementation have been investigated to guide future investment. The past decade indicates exciting trends in transportation technologies, which are quickly evolving. Automobiles are embracing automation to ease driver tasks as well as to completely control the vehicle with added safety (Figure 1). Electric propulsion is providing zero tail-pipe emission vehicles with dramatically lower energy and maintenance costs. These technologies have not yet been applied to aviation, yet offer compelling potential benefits across all aviation markets, and in particular to General Aviation (GA) as an early adopter market. The benefits of such an adoption are applicable in the following areas: 􀁸 Safety: The GA market experiences accident rates that are substantially higher than automobiles or commercial airlines, with 7.5 fatal accidents per 100 million vehicle miles compared to 1.3 for automobiles and.068 for airlines. Approximately 80% of these accidents are caused by some form of pilot error, with another 13% caused by single point propulsion system failure. 􀁸 Emissions: Environmental constraints are pushing for the elimination of 100Low Lead (LL) fuel used in most GA aircraft, with aviation fuel the #1 source of lead emissions into the environment. Aircraft also have no emission control systems (i.e. no catalytic converters etc.), so they are gross hydrocarbon polluters compared to automobiles. 􀁸 Community Noise: Hub and smaller GA airports are facing increasing noise restrictions, and while commercial airliners have dramatically decreased their community noise footprint over the past 30 years, GA aircraft noise has essentially remained same, and moreover, is located in closer proximity to neighborhoods and businesses. 􀁸 Operating Costs: GA operating costs have risen dramatically due to average fuel costs of over $6 per gallon, which has constrained the market over the past decade and resulted in more than 50% lower sales and 35% less yearly operations. Infusion of autonomy and electric propulsion technologies can accomplish not only a transformation of the GA market, but also provide a technology enablement bridge for both larger aircraft and the emerging civil Unmanned Aerial Systems (UAS) markets. The NASA Advanced General Aviation Transport Experiments (AGATE) project successfully used a similar approach to enable the introduction of primary composite structures and flat panel displays in the 1990s, establishing both the technology and certification standardization to permit quick adoption through partnerships with industry, academia, and the Federal Aviation Administration (FAA). Regional and airliner markets are experiencing constant pressure to achieve decreasing levels of community emissions and noise, while lowering operating costs and improving safety. But to what degree can these new technology frontiers impact aircraft safety, the environment, operations, cost, and performance? Are the benefits transformational enough to fundamentally alter aircraft competiveness and productivity to permit much greater aviation use for high speed and On-Demand Mobility (ODM)? These questions were asked in a Zip aviation system study named after the Zip Car, an emerging car-sharing business model. Zip Aviation investigates the potential to enable new emergent markets for aviation that offer "more flexibility than the existing transportation solutions." These studies indicate that autonomy and electric propulsion technology infusions offer a unique opportunity to provide breakthrough capabilities for new high speed, on-demand travel alternatives that can leapfrog the need for future expensive ground-based infrastructure investment. At the same time, such investments offer a method of laying the foundation for these technologies to be incubated for commercial aviation at lower cost, and with lower initial certification thresholds due to the relatively poor capabilities of GA aircraft to permit early adoption and private market capitalization by rapid technology accelerations, as depicted in Figure 2.

Moore, Mark D.↗

NAS Demand Predictions, Transportation Systems Analysis Model (TSAM) Compared with Other Forecasts

The current work incorporates the Transportation Systems Analysis Model (TSAM) to predict the future demand for airline travel. TSAM is a multi-mode, national model that predicts the demand for all long distance travel at a county level based upon population and demographics. The model conducts a mode choice analysis to compute the demand for commercial airline travel based upon the traveler s purpose of the trip, value of time, cost and time of the trip,. The county demand for airline travel is then aggregated (or distributed) to the airport level, and the enplanement demand at commercial airports is modeled. With the growth in flight demand, and utilizing current airline flight schedules, the Fratar algorithm is used to develop future flight schedules in the NAS. The projected flights can then be flown through air transportation simulators to quantify the ability of the NAS to meet future demand. A major strength of the TSAM analysis is that scenario planning can be conducted to quantify capacity requirements at individual airports, based upon different future scenarios. Different demographic scenarios can be analyzed to model the demand sensitivity to them. Also, it is fairly well know, but not well modeled at the airport level, that the demand for travel is highly dependent on the cost of travel, or the fare yield of the airline industry. The FAA projects the fare yield (in constant year dollars) to keep decreasing into the future. The magnitude and/or direction of these projections can be suspect in light of the general lack of airline profits and the large rises in airline fuel cost. Also, changes in travel time and convenience have an influence on the demand for air travel, especially for business travel. Future planners cannot easily conduct sensitivity studies of future demand with the FAA TAF data, nor with the Boeing or Airbus projections. In TSAM many factors can be parameterized and various demand sensitivities can be predicted for future travel. These resulting demand scenarios can be incorporated into future flight schedules, therefore providing a quantifiable demand for flights in the NAS for a range of futures. In addition, new future airline business scenarios are investigated that illustrate when direct flights can replace connecting flights and larger aircraft can be substituted, only when justified by demand.

Viken, Jeff↗

Projecting Future Scheduled Airline Demand, Schedules and NGATS Benefits Using TSAM

The Transportation Systems Analysis Model (TSAM) developed by Virginia Tech s Air Transportation Systems Lab and NASA Langley can provide detailed analysis of the effects on the demand for air travel of a full range of NASA and FAA aviation projects. TSAM has been used to project the passenger demand for very light jet (VLJ) air taxi service, scheduled airline demand growth and future schedules, Next Generation Air Transportation System (NGATS) benefits, and future passenger revenues for the Airport and Airway Trust Fund. TSAM can project the resulting demand when new vehicles and/or technology is inserted into the long distance (100 or more miles one-way) transportation system, as well as, changes in demand as a result of fare yield increases or decreases, airport transit times, scheduled flight times, ticket taxes, reductions or increases in flight delays, and so on. TSAM models all long distance travel in the contiguous U.S. and determines the mode choice of the traveler based on detailed trip costs, travel time, schedule frequency, purpose of the trip (business or non-business), and household income level of the traveler. Demand is modeled at the county level, with an airport choice module providing up to three airports as part of the mode choice. Future enplanements at airports can be projected for different scenarios. A Fratar algorithm and a schedule generator are applied to generate future flight schedules. This paper presents the application of TSAM to modeling future scheduled air passenger demand and resulting airline schedules, the impact of NGATS goals and objectives on passenger demand, along with projections for passenger fee receipts for several scenarios for the FAA Airport and Airway Trust Fund.

Dollyhigh, Samuel↗

Utilizing Traveler Demand Modeling to Predict Future Commercial Flight Schedules in the NAS

The current work incorporates the Transportation Systems Analysis Model (TSAM) to predict the future demand for airline travel. TSAM is a multi-mode, national model that predicts the demand for all long distance travel at a county level based upon population and demographics. The model conducts a mode choice analysis to compute the demand for commercial airline travel based upon the traveler s purpose of the trip, value of time, cost and time of the trip,. The county demand for airline travel is then aggregated (or distributed) to the airport level, and the enplanement demand at commercial airports is modeled. With the growth in flight demand, and utilizing current airline flight schedules, the Fratar algorithm is used to develop future flight schedules in the NAS. The projected flights can then be flown through air transportation simulators to quantify the ability of the NAS to meet future demand. A major strength of the TSAM analysis is that scenario planning can be conducted to quantify capacity requirements at individual airports, based upon different future scenarios. Different demographic scenarios can be analyzed to model the demand sensitivity to them. Also, it is fairly well know, but not well modeled at the airport level, that the demand for travel is highly dependent on the cost of travel, or the fare yield of the airline industry. The FAA projects the fare yield (in constant year dollars) to keep decreasing into the future. The magnitude and/or direction of these projections can be suspect in light of the general lack of airline profits and the large rises in airline fuel cost. Also, changes in travel time and convenience have an influence on the demand for air travel, especially for business travel. Future planners cannot easily conduct sensitivity studies of future demand with the FAA TAF data, nor with the Boeing or Airbus projections. In TSAM many factors can be parameterized and various demand sensitivities can be predicted for future travel. These resulting demand scenarios can be incorporated into future flight schedules, therefore providing a quantifiable demand for flights in the NAS for a range of futures. In addition, new future airline business scenarios are investigated that illustrate when direct flights can replace connecting flights and larger aircraft can be substituted, only when justified by demand.

Viken, Jeff↗

Satellite Detection of Precipitation over the North Pacific

Intense extratropical winter cyclones often impact the West Coast of North America with strong winds and heavy precipitation. Several times during a winter season, short-term forecasts (24 - 48 hours) of these storms are seriously deficient with central pressure errors in the 10's of hPa and surface low position errors in the 100's of km. For example, 48-hr sea level pressure errors (forecast - observation) at buoy 46005 off the Oregon coast for the 2001 - 2002 winter season is plotted. In addition, two times the standard deviation (determined from pressure errors from the last four winter seasons) are also shown. It is evident from this figure that large forecast errors (i.e. greater than 10 hPa) occurred about 10 times this past winter at buoy 46005 with three events where the errors were 20 hPa. Beside large forecast errors of sea level pressure, numerical forecasts of precipitation for land falling cyclones can also be flawed. This is due in large part to the lack of accurate precipitation information over the ocean. Therefore, remote sensing techniques are the only viable option for obtaining accurate information on the distribution and intensity of precipitation over the North Pacific. Due to the radiative characteristics of precipitation sized hydrometeors at microwave frequencies, microwave sensors are able to detect precipitation over oceanic regions. Past studies have demonstrated the utility of passive microwave rainrate data for locating intense rainfall in rapidly deepening cyclones, in detecting developing polar mesocyclones and in determining frontal bands. There are currently many sources of microwave rainrate data: the Special Sensor Microwave Imager (SSM/I) (currently flying on three platforms), the Advanced Microwave Sounding Unit (AMSU-B) (currently flying on NOAA-15, NOAA-16, and NOAA-17), and the Tropical Rainfall Measuring Mission Microwave Imager (TMI). Data will soon be available from the Advanced Microwave Radiometer-EOS (AMSR-E) on the Aqua platform. In this paper, we present a new technique for mapping rainrate distributions over the North Pacific utilizing rainrate estimates from several microwave sensors and upper-tropospheric winds derived from geosynchronous satellite IR data. The goal of this work is to develop a way to obtain high temporal and spatial rainfall information over the North Pacific. This information will be used to support the verification of model derived precipitation distributions and to support the analysis of in situ measurements of rainfall during the Improvement of Microphysical Parameterization through Observational Verification Experiment (IMPROVE) field campaigns.

Smith, Jeremy↗