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DOE OSTI2014

Non-monotonic swelling of surface grafted hydrogels induced by pH and/or salt concentration

We use a molecular theory to study the thermodynamics of a weak-polyacid hydrogel film that is chemically grafted to a solid surface. We investigate the response of the material to changes in the pH and salt concentration of the buffer solution. Our results show that the pH-triggered swelling of the hydrogel film has a non-monotonic dependence on the acidity of the bath solution. At most salt concentrations, the thickness of the hydrogel film presents a maximum when the pH of the solution is increased from acidic values. The quantitative details of such swelling behavior, which is not observed when the film is physically deposited on the surface, depend on the molecular architecture of the polymer network. This swelling-deswelling transition is the consequence of the complex interplay between the chemical free energy (acid-base equilibrium), the electrostatic repulsions between charged monomers, which are both modulated by the absorption of ions, and the ability of the polymer network to regulate charge and control its volume (molecular organization). In the absence of such competition, for example, for high salt concentrations, the film swells monotonically with increasing pH. A deswelling-swelling transition is similarly predicted as a function of the salt concentration at intermediate pH values. This reentrant behavior, which is due to the coupling between charge regulation and the two opposing effects triggered by salt concentration (screening electrostatic interactions and charging/discharging the acid groups), is similar to that found in end-grafted weak polyelectrolyte layers. Understanding how to control the response of the material to different stimuli, in terms of its molecular structure and local chemical composition, can help the targeted design of applications with extended functionality. We describe the response of the material to an applied pressure and an electric potential. We present profiles that outline the local chemical composition of the hydrogel, which can be useful information when designing applications that pursue or require the absorption of biomolecules or pH-sensitive molecules within different regions of the film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Effect of Initiator Density, Catalyst Concentration, and Surface Curvature on the Uniformity of Polymers Grafted from Spherical Nanoparticles

Polymer-grafted nanoparticles (PGNPs) are versatile hybrid materials whose properties critically depend on brush dimensions, uniformity, and grafting density. Herein, we systematically investigated how initiator density, catalyst concentration, and nanoparticle curvature govern the growth of poly(methyl methacrylate) (PMMA) brushes grafted from spherical SiO 2 nanoparticles via surface-initiated activators regenerated by electron transfer atom transfer radical polymerization (SI-ARGET ATRP). By tuning the initiator density through a combination of “active” and “dummy” silane initiators anchored on the nanoparticles’ surface and controlling the catalyst concentration, we reveal that increased initiator crowding and smaller surface curvature amplify steric hindrance, leading to decreased initiation efficiency and broader molecular weight distributions. Correlation with the corresponding unattached chains by ARGET ATRP suggests the presence of permanently inaccessible (“buried”) initiation sites, which are a characteristic of surface-grafted systems. At sufficient Cu catalyst concentrations, uniform brush growth is attained across different initiator densities, whereas decreased catalyst concentrations accentuate nonconcurrent initiation and propagation. These findings provide mechanistic insights into the interplay of initiator density, catalyst concentration, and surface curvature, offering design principles for tailoring the PGNP architecture. These results can guide the structural engineering of densely grafted surfaces, including nanoparticles and flat substrates, for applications in nanocomposites, photonics, and functional coatings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Passive Thermal Management Systems Employing Shape Memory Alloys

A thermal management system includes a first substrate having a first conductive inner surface. A second substrate has a second conductive inner surface. A connecting structure is attached to the first and second substrates to space apart the first and second inner surfaces defining an insulating space for a single architecture. One or more passively-acting elements are attached to the inner surface of at least one substrate and including a shape memory material such as a shape memory alloy (SMA). The SMA passively reacts to the temperature of the first substrate by thermally contacting or separating from the second inner surface of the second substrate for the control of the conduction of heat energy in either direction.

Trigwell, Steven↗

NASA NTRS1992

A new composite electrode architecture for energy storage devices

The research objective is to determine how the electrode microstructure (architecture) affect the performance of the nickel hydroxide electrochemical system. It was found that microstructure and additional surface area makes a difference. The best architectures are the FIBREX/nickel and nickel fiber composite electrodes. The conditioning time for full utilization was greatly reduced. The accelerated increase in capacity vs. cycling appears to be a good indicator of the condition of the electrode/active material microstructure and morphology. Conformal deposition of the active material may be indicated and important. Also higher utilizations were obtained; greater than 80 pct. after less than 5 cycles and greater than 300 pct. after more than 5 cycles using nickel fiber composite electrode assuming a 1 electron transfer per equivalent.

Ferro, Richard E.↗

DOE OSTI2021

Benzene Ring Knitting Achieved by Ambient-Temperature Dehalogenation via Mechanochemical Ullmann-Type Reductive Coupling

The current approaches capable of affording conjugated porous networks (CPNs) still rely on solution-based coupling reactions promoted by noble metal complexes or Lewis acids, on-surface polymerization conducted in ultrahigh-vacuum environment at very high temperatures (>200 °C), or mechanochemical Scholl-type reactions limited to electron-rich substrates. To develop simple and scalable approaches capable of making CPNs under neat and ambient conditions, herein, a novel and complementary method to the current oxidative Scholl coupling processes is demonstrated to afford CPNs via direct aromatic ring knitting promoted by mechanochemical Ullmann-type reactions. The key to this strategy lies in the dehalogenation of aromatic halides in the presence of Mg involving the formation of Grignard reagent intermediates. Products (Ph-CPN-1) obtained via direct C-C bond formation between 1,2,4,5-tetrabromobenzene (TBB) monomer feature high surface areas together with mesoporous architecture. The versatility of this approach is confirmed by the successful construction of various CPNs via knitting of the corresponding aromatic rings (e.g., pyrene and triphenylene), and even highly crystalline graphite product was obtained. The CPNs exhibit good electrochemical performance as the anode material in lithium-ion batteries (LIBs). Overall, this approach expands the frontiers of CPN synthesis and provides new opportunities to their scalable applications.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Trace-level perchlorate analysis of impacted groundwater by elevated gold ellipse dimer nanoantenna surface-enhanced Raman scattering

Perchlorate (ClO 4 - ) contamination has received increased attention the past two decades because of health concerns from its impact on thyroid function coupled with its environmental ubiquity and persistence. In this paper, we demonstrate the detection of ClO 4 - below micromolar (<1 × 10 -6 moles l -1 ) levels using a portable Raman instrument integrated with novel elevated gold (Au) ellipse dimer nanoantenna surface enhanced Raman scattering (SERS) architectures. The ellipse dimer nanoantenna architectures demonstrate improved ClO 4 - detection limits over previously reported SERS substrates while maintaining good reproducibility. The impact of chloride (Cl - ), nitrate (NO 3 - ), and sulfate (SO 4 2- ) interferences on the detection efficiency is systematically evaluated; SO 4 2- is found to exhibit the largest interference effect at low concentrations while at higher ion concentrations the interference effects among ions are similar. Finally and additionally, ClO 4 - concentrations on the order of 1 mg l -1 are determined in groundwaters collected from an US Department of Defense Navy site demonstrating the applicability of these SERS architectures for the rapid, field detection of trace-level ClO 4 - contamination within complex environmental samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Exceeding 200 ns Lifetimes in Polycrystalline CdTe Solar Cells

CdTe photovoltaics has achieved one of the lowest levelized costs of electricity among all energy sources. However, for decades, carrier lifetimes have been inferior to those of other prevalent solar cell materials. This quality has inhibited common methods to improve solar cell efficiency such as back-surface fields, electron reflectors, or bifacial solar cells. In this work, a significant increase in carrier lifetime to values exceeding 200 ns in fully functional CdTe solar cells is demonstrated. The increased lifetime is achieved by large CdSeTe grains at the absorber/emitter interface, intragrain passivation in the absorber layer, and chemical passivation by forming nanoscale oxidized tellurium species at the transparent conducting oxide interface. The carrier lifetime is correlated to the open-circuit voltage and enables paths for back-surface manipulation and novel cell architectures to further improve CdTe photovoltaic performance.

14 SOLAR ENERGY↗

DOE OSTI2025

X-ray Transient Absorption Spectroscopy Reveals Light Responses of Cobalt Centers in Co-Pi OER Catalytical Devices under Electrochemical Biases

Here, operando X-ray transient absorption measurements were successfully performed for the first time on the Co-Pi catalyst, confirming a photoreduction in Co-Pi under 400 nm blue light excitation. This provides key insights into spectroelectrochemical mechanistic studies of relevant oxygen evolution catalysts and guidance for photocatalysis using these metal oxides. Limiting blue-light exposure of these films should allow for better self-healing and higher turnover in photon-driven water oxidation. These results also demonstrate the importance of performing XTA measurements under operating conditions. Further development of this technique will allow for analysis of complex materials such as tethered molecules on surfaces and in complex device architectures to yield beneficial data for applied materials.

electrochemical cells↗

DOE OSTI2023

Multilayer DNA Origami with Terminal Interfaces That Are Flat and Wide-Area

DNA origami is a popular nanofabrication strategy that employs self-assembly of a long single scaffold strand, typically less than 10 kilobases in length, with hundreds of shorter staple strands into a desired shape. In particular, origami arranged as a single-layer rectangle has proven popular as flat pegboards that can display functionalities at staple-strand breakpoints, off the sides of the constituent double helices, with a ~5.3 nm rhombic-lattice spacing. For applications that demand tighter spacing, functionalities can be displayed instead on the termini of helices of multilayer DNA origami. However, pegboards with the greatest addressable surface area are often found to be the most versatile. Given the practical limitations of the length of the scaffold that can be easily realized, designs that minimize the length of each helix would have advantages for maximizing the number of helices and therefore the number of addressable pixels on each terminal surface. Here we present an architecture for multilayer DNA origami displaying flush terminal interfaces from over 200 helices that each are only 5.3 turns in length. As a result, we characterize an example using cryo-EM imaging paired with single-particle analysis for further analysis of the global structure.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

Logistics impacts on lunar and Mars lander design

The results of trade studies and evaluations done to determine the impact of accommodation and unloading of cargo on spacecraft design are reviewed. It is concluded that the effectiveness of the surface mission to moon or Mars is best accomplished by providing for undivided cargo delivery and for cargo unloading indirectly to earth surface without the aid of a surface system unloader, for immediate cargo drop during descent abort to orbit, for immediate cargo drop in case of need for an emergency ascent from the surface, and for contiguous placement of cab and surface habitat modules. For exploration architectures that include multiple site visits within as much as several hundred km of each other, use of excursion vehicles capable of short suborbital hops to secondary sites is much less expensive in terms of IMLEO than a strategy of using multiple landers or multiple missions.

Donahue, Benjamin↗

NASA NTRS2012

NASA Tech Briefs, May 2012

Topics covered include: An "Inefficient Fin" Non-Dimensional Parameter to Measure Gas Temperatures Efficiently; On-Wafer Measurement of a Multi-Stage MMIC Amplifier with 10 dB of Gain at 475 GHz; Software to Control and Monitor Gas Streams; Miniaturized Laser Heterodyne Radiometer (LHR) for Measurements of Greenhouse Gases in the Atmospheric Column; Anomaly Detection in Test Equipment via Sliding Mode Observers; Absolute Position of Targets Measured Through a Chamber Window Using Lidar Metrology Systems; Goldstone Solar System Radar Waveform Generator; Fast and Adaptive Lossless Onboard Hyperspectral Data Compression System; Iridium Interfacial Stack - IrIS; Downsampling Photodetector Array with Windowing; Optical Phase Recovery and Locking in a PPM Laser Communication Link; High-Speed Edge-Detecting Line Scan Smart Camera; Optical Communications Channel Combiner; Development of Thermal Infrared Sensor to Supplement Operational Land Imager; Amplitude-Stabilized Oscillator for a Capacitance-Probe Electrometer; Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data; Histogrammatic Method for Determining Relative Abundance of Input Gas Pulse; Predictive Sea State Estimation for Automated Ride Control and Handling - PSSEARCH; LEGION: Lightweight Expandable Group of Independently Operating Nodes; Real-Time Projection to Verify Plan Success During Execution; Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data; Web-Based Customizable Viewer for Mars Network Overflight Opportunities; Fabrication of a Cryogenic Terahertz Emitter for Bolometer Focal Plane Calibrations; Fabrication of an Absorber-Coupled MKID Detector; Graphene Transparent Conductive Electrodes for Next- Generation Microshutter Arrays; Method of Bonding Optical Elements with Near-Zero Displacement; Free-Mass and Interface Configurations of Hammering Mechanisms; Wavefront Compensation Segmented Mirror Sensing and Control; Long-Life, Lightweight, Multi-Roller Traction Drives for Planetary Vehicle Surface Exploration; Reliable Optical Pump Architecture for Highly Coherent Lasers Used in Space Metrology Applications; Electrochemical Ultracapacitors Using Graphitic Nanostacks; Improved Whole-Blood-Staining Device; Monitoring Location and Angular Orientation of a Pill; Molecular Technique to Reduce PCR Bias for Deeper Understanding of Microbial Diversity; Laser Ablation Electrodynamic Ion Funnel for In Situ Mass Spectrometry on Mars; High-Altitude MMIC Sounding Radiometer for the Global Hawk Unmanned Aerial Vehicle; PRTs and Their Bonding for Long-Duration, Extreme-Temperature Environments; Mid- and Long-IR Broadband Quantum Well Photodetector; 3D Display Using Conjugated Multiband Bandpass Filters; Real-Time, Non-Intrusive Detection of Liquid Nitrogen in Liquid Oxygen at High Pressure and High Flow; Method to Enhance the Operation of an Optical Inspection Instrument Using Spatial Light Modulators; Dual-Compartment Inflatable Suitlock; Large-Strain Transparent Magnetoactive Polymer Nanocomposites; Thermodynamic Vent System for an On-Orbit Cryogenic Reaction Control Engine; Time Distribution Using SpaceWire in the SCaN Testbed on ISS; and Techniques for Solution- Assisted Optical Contacting.

Source record↗

NASA NTRS2020

High-capacity ATHLETE Offloader Mobility Constructor Concept for Human Surface Exploration

Using cross-cabled, winch-tendon four-bar frames, a new Artemis-class ATHLETE system is a multi-limbed robotic mobility platform that is designed for surface traverse, precision placement, and offloading of heavy habitats and other large human exploration payloads from high-decked landers. Building upon lessons learned from the All-Terrain Hex-Limbed Extra-Terrestrial Explorer (ATHLETE) robotic mobility system developed for Constellation Lunar Surface Systems and Evolvable Mars Campaign, a high-capacity articulated crane / lift vehicle concept has been devised that would be equipped with multi-limb six-degree-of-freedom dexterity for a variety of tasks supporting planetary surface human exploration missions and outposts. The Artemis-class ATHLETE vehicle would use any combination of three to six wheel-onlimb combinations to provide a wide “outrigger” stance to transfer loads from a high center-of-gravity on sloped terrain to low stable carry configurations for long-distance traverses, and be capable of precision docking of payloads to previously positioned elements. The new vehicle concept improves upon previous Constellation-class ATHLETE versions by allowing modular hot-swapping of individual limbs to improve maintenance and flexibility. The extreme-capacity independent limbs can individually function as single cranes, and can be delivered separately via multiple lander manifests for later congregation into self-driving “Tri-ATHLETE” vehicles after delivery to the surface. This paper provides mission architecture targets and vehicle masses for stepped payload capacity values in Earth, Mars, and Lunar gravity environments, and discusses a variety of swappable tools, including wheeled mobility attachments, grippers, excavation tools, repair fixtures, ISRU extraction, winches, block & tackle rigging combinations, 3D printheads, and construction aids.

Wilcox, Brian↗

NASA NTRS2017

Computational Modeling to Limit the Impact Displays and Indicator Lights Have on Habitable Volume Operational Lighting Constraints

NASA has demonstrated an interest in improving astronaut health and performance through the installment of a new lighting countermeasure on the International Space Station. The Solid State Lighting Assembly (SSLA) system is designed to positively influence astronaut health by providing a daily change to light spectrum to improve circadian entrainment. Unfortunately, existing NASA standards and requirements define ambient light level requirements for crew sleep and other tasks, yet the number of light-emitting diode (LED) indicators and displays within a habitable volume is currently uncontrolled. Because each of these light sources has its own unique spectral properties, the additive lighting environment ends up becoming something different from what was planned or researched. Restricting the use of displays and indicators is not a solution because these systems provide beneficial feedback to the crew. The research team for this grant used computer-based computational modeling and real-world lighting mockups to document the impact that light sources other than the ambient lighting system contribute to the ambient spectral lighting environment. In particular, the team was focused on understanding the impacts of long-term tasks located in front of avionics or computer displays. The team also wanted to understand options for mitigating the changes to the ambient light spectrum in the interest of maintaining the performance of a lighting countermeasure. The project utilized a variety of physical and computer-based simulations to determine direct relationships between system implementation and light spectrum. Using real-world data, computer models were built in the commercially available optics analysis software Zemax Optics Studio(c). The team also built a mockup test facility that had the same volume and configuration as one of the Zemax models. The team collected over 1200 spectral irradiance measurements, each representing a different configuration of the mockup. Analysis of the data showed a measurable impact on ambient light spectrum. This data showed that obvious design techniques exist that can be used to bind the ambient light spectrum closer to the planned spectral operating environment for the observer's eye point. The following observations should be considered when designing an operational environment that is dominated by computer displays. When more light is directed into the field of view of the observer, the greater the impact it will make on various human factors issues that depend on spectral shape and intensity. Because viewing angle has a large part to play in the amount of light flux on the crewmember's retina, beam shape, combined with light source location is an important factor for determining percent probable incident flux on the observer from any combination of light sources. Computer graphics design and display lumen output are major factors influencing the amount of spectrally intense light projected into the environment and in the viewer's direction. Use of adjustable white point display software was useful only if the predominant background color was white and if it matched the ambient light system's color. Display graphics that used a predominantly black background had the least influence on unplanned spectral energy projected into the environment. Percent reflectance makes a difference in total energy reflected back into an environment, and within certain architectural geometries, reflectance can be used to control the amount of a light spectrum that is allowed to perpetuate in the environment. Data showed that room volume and distance from significant light sources influence the total spectrum in a room. Smaller environments had a homogenizing effect on total light spectrum, whereas light from multiple sources in larger environments was less mixed. The findings indicated above should be considered when making recommendations for practice or standards for architectural systems. The ambient lighting system, surface reflectance, and display and indicator implementation all factor into the users' spectral environment. A variety of low-cost solutions exist to mitigate the impact of light from non-architectural lighting systems, and much potential for system automation and integration of display systems with the ambient environment. This team believes that proper planning can be used to avoid integration problems and also believes that human-in-the-loop evaluations, real-world test and measurement, and computer modeling can be used to determine how changes to a process, display graphics, and architecture will help maintain the planned spectral operating lighting environment.

Clark, T. A.↗

NASA NTRS2005

Radiation Protection for Lunar Mission Scenarios

Preliminary analyses of shielding requirements to protect astronauts from the harmful effects of radiation on both short-term and long-term lunar missions have been performed. Shielding needs for both solar particle events (SPEs) and galactic cosmic ray (GCR) exposure are discussed for transit vehicles and surface habitats. This work was performed under the aegis of two NASA initiatives. The first study was an architecture trade study led by Langley Research Center (LaRC) in which a broad range of vehicle types and mission scenarios were compared. The radiation analysis for this study primarily focused on the additional shielding mass required to protect astronauts from the rare occurrence of a large SPE. The second study, led by Johnson Space Center (JSC), involved the design of lunar habitats. Researchers at LaRC were asked to evaluate the changes to mission architecture that would be needed if the surface stay were lengthened from a shorter mission duration of 30 to 90 days to a longer stay of 500 days. Here, the primary radiation concern was GCR exposure. The methods used for these studies as well as the resulting shielding recommendations are discussed. Recommendations are also made for more detailed analyses to minimize shielding mass, once preliminary vehicle and habitat designs have been completed. Here, methodologies are mapped out and available radiation analysis tools are described. Since, as yet, no dosimetric limits have been adopted for missions beyond low earth orbit (LEO), radiation exposures are compared to LEO limits. Uncertainties associated with the LEO career effective dose limits and the effects of lowering these limits on shielding mass are also discussed.

Clowdsley, Martha S.↗

NASA NTRSDate not supplied

NASA Lunar Surface Operations & Power Grid

The National Aeronautics and Space Administration (NASA) Artemis Program is developing, testing, and demonstrating new capabilities and technologies required to support a sustainable human presence on the lunar surface and a longer-term vision of sending astronauts to Mars. Artemis lunar surface operations will begin with robotically exploring the lunar south polar regions for locations suitable for harvesting lunar surface resources. Over time activities on the lunar surface will expand beyond robotic operations to human lunar surface operations with the delivery of a lunar habitat and in-situ resource utilization (ISRU) assets increasing the need for highly reliable and available electrical power. As operations move beyond the Artemis technology demonstrations and exploration activities towards full commercial lunar surface activities, the ability to expand the original envisioned Artemis power system and repurpose power system components to support commercial activities will be crucial. One technology that will be necessary to support commercial lunar operations is a power grid. A lunar surface power grid would offer the ability to integrate various power sources to maximize power availability, including fission surface power (nuclear), solar arrays, batteries, and regenerative fuel cells. Newly designed terrestrial microgrids are flexible and can be designed to allow for islanded operation, where power is utilized near the loads to minimize power distribution losses or in a power sharing mode where power is transmitted longer distances. This capability is crucial during failures where overall power availability is reduced, and load demand exceeds generation/storage capability. These terrestrial microgrids will also allow for the power system to grow and evolve over time, meeting the need to expand beyond initial lunar surface activities. This presentation will discuss the NASA Artemis plans, potential power system architectures, and power distribution options that will enable growth from initial technology demonstrations towards a lunar economy with a lunar surface power grid that offers many of the advantages of terrestrial microgrids.

Microgrids↗

NASA NTRS1998

Human Mars Missions: Cost Driven Architecture Assessments

This report investigates various methods of reducing the cost in space transportation systems for human Mars missions. The reference mission for this task is a mission currently under study at NASA. called the Mars Design Reference Mission, characterized by In-Situ propellant production at Mars. This study mainly consists of comparative evaluations to the reference mission with a view to selecting strategies that would reduce the cost of the Mars program as a whole. One of the objectives is to understand the implications of certain Mars architectures, mission modes, vehicle configurations, and potentials for vehicle reusability. The evaluations start with year 2011-2014 conjunction missions which were characterized by their abort-to-the-surface mission abort philosophy. Variations within this mission architecture, as well as outside the set to other architectures (not predicated on an abort to surface philosophy) were evaluated. Specific emphasis has been placed on identifying and assessing overall mission risk. Impacts that Mars mission vehicles might place upon the Space Station, if it were to be used as an assembly or operations base, were also discussed. Because of the short duration of this study only on a few propulsion elements were addressed (nuclear thermal, cryogenic oxygen-hydrogen, cryogenic oxygen-methane, and aerocapture). Primary ground rules and assumptions were taken from NASA material used in Marshall Space Flight Center's own assessment done in 1997.

Interplanetary Mission↗

DOE OSTI2014

Interfacial Properties and Design of Functional Energy Materials

The vital importance of energy to society continues to demand a relentless pursuit of energy responsive materials that can bridge fundamental chemical structures at the molecular level and achieve improved functionality, such as efficient energy conversion/storage/transmission, over multiple length scales. This demand can potentially be realized by harnessing the power of self-assembly a spontaneous process where molecules or much larger entities form ordered aggregates as a consequence of predominately non-covalent (weak) interactions. Self-assembly is the key to bottom-up design of molecular devices, because the nearly atomic-level control is very difficult to realize in a top-down, e.g., lithographic approach. However, while function (e.g., charge mobility) in simple systems such as single crystals can often be predicted, predicting the function of the great variety of self-assembled molecular architectures is complicated by the lack of understanding and control over nanoscale interactions, mesoscale architectures, and macroscale (long-range) order. To establish a foundation toward delivering practical solutions, it is critical to develop an understanding of the chemical and physical mechanisms responsible for the self-assembly of molecular and hybrid materials on various substrates. Typically molecular self-assembly involves poorly understood non-covalent intermolecular and substrate-molecule interactions compounded by local and/or collective influences from the substrate atomic lattice (symmetry and/or topological features) and electronic structure. Thus, progress towards unraveling the underlying physicochemical processes that control the structure and macroscopic physical, mechanical, electrical, and transport properties of materials increasingly requires tight integration of theory, modeling and simulation with precision synthesis, advanced experimental characterization, and device measurements. In this mode, theory and simulation can greatly accelerate the process of materials discovery by providing atomic level understanding of physicochemical phenomena and for making predictions of trends. In particular, this approach can provide understanding, prediction and exploration of new materials and conditions before they are realized in the lab, to illuminate connections between experimental observations, and help identify new materials for targeted synthesis. Toward this end, Density Functional Theory (DFT) can provide a suitable computational framework for investigating the inter- and intramolecular bonding, molecular conformation, charge and spin configurations that are intrinsic to self-assembly of molecules on substrates. This Account highlights recent advances in using an integrated approach based on DFT and scanning probe microscopy [STM(s), AFM] to study/develop electronic materials formed from the self-assembly of molecules into supramolecular or polymeric architectures on substrates. Here it is the interplay between molecular interactions and surface electrons that is used to control the final architecture and subsequent bulk properties of the two-dimensional patterns/assemblies. Indeed a rich variety of functional energy materials become possible.

Sumpter, Bobby G↗

DOE OSTI2013

Variogram Identification Aided by a Structural Framework for Improved Geometric Modeling of Faulted Reservoirs: Jeffara Basin, Southeastern Tunisia

This article describes a proposed work-sequence to generate accurate reservoir-architecture models, describing the geometry of bounding surfaces (i.e., fault locations and extents), of a structurally complex geologic setting in the Jeffara Basin (South East Tunisia) by means of geostatistical modeling. This uses the variogram as the main tool to measure the spatial variability of the studied geologic medium before making any estimation or simulation. However, it is not always easy to fit complex experimental variograms to theoretical models. Thus, our primary purpose was to establish a relationship between the geology and the components of the variograms to fit a mathematically consistent and geologically interpretable variogram model for improved predictions of surface geometries. We used a three-step approach based on available well data and seismic information. First, we determined the structural framework: a seismo-tectonic data analysis was carried out, and we showed that the study area is cut mainly by NW-SE-trending normal faults, which were classified according to geometric criteria (strike, throw magnitude, dip, and dip direction). We showed that these normal faults are at the origin of a large-scale trend structure (surfaces tilted toward the north-east). At a smaller scale, the normal faults create a distinct compartmentalization of the reservoirs. Then, a model of the reservoir system architecture was built by geostatistical methods. An efficient methodology was developed, to estimate the bounding faulted surfaces of the reservoir units. Emphasis was placed on (i) elaborating a methodology for variogram interpretation and modeling, whereby the importance of each variogram component is assessed in terms of probably geologic factor controlling the behavior of each structure; (ii) integrating the relevant fault characteristics, which were deduced from the previous fault classification analysis, as constraints in the kriging estimation of bounding surfaces to best reflect the geologic structure of the study area. Finally, the estimated bounding surfaces together with seismic data and variogram interpretations were used to obtain further insights into the tectonic evolution of the study area that has induced the current reservoirs configuration.

58 GEOSCIENCES↗