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NASA NTRS2007

An Intriguing Convex Break in the EGRET SED of Mrk 421

Based upon analysis of the entire EGRET data from Mrk 421, it is found that the time-averaged spectra are inconsistent with the predictions of current theoretical models that have had success in describing simultaneous X-ray/TeV observations, and suggest additional components in the GeV band, as well as complex time variability. Current theoretical pictures explain the GeV emission as comptonization of the synchrotron photons in the jet, and predict hard spectra that should join smoothly with the TeV emission. Our analysis shows that the situation is more complex. The spectrum ranges from hard to soft during individual epochs, and shows a convext break in the aggregated data. We also present the mission-averaged EGRET spectrum for PKS 2155-304, which shows a similar (but not as pronounced) convex curvature. We discuss a series of possible explanations for the 10(exp 22) - 10(exp 23) HZ declining part of the EGRET nu F(sub nu), spectrum for Mrk 421, and suggest that it is synchrotron emission from the high energy tail of the electron population that produces the X-rays during the highest X-ray states. Such multi-MeV photons are produced by electrons accelerated close to the limit of diffusive shock acceleration. Simultaneous GLAST and X-ray observations of high X-ray states will address the issue of the convex curvature in the future.

Nandikotkur, Giridhar↗

NASA NTRS2005

Electron Tomography of Nanoparticle Clusters: Implications for Atmospheric Lifetimes and Radiative Forcing of Soot

Nanoparticles are ubiquitous in nature. Their large surface areas and consequent chemical reactivity typically result in their aggregation into clusters. Their chemical and physical properties depend on cluster shapes, which are commonly complex and unknown. This is the first application of electron tomography with a transmission electron microscope to quantitatively determine the three-dimensional (3D) shapes, volumes, and surface areas of nanoparticle clusters. We use soot (black carbon, BC) nanoparticles as an example because it is a major contributor to environmental degradation and global climate change. To the extent that our samples are representative, we find that quantitative measurements of soot surface areas and volumes derived from electron tomograms differ from geometrically derived values by, respectively, almost one and two orders of magnitude. Global sensitivity studies suggest that the global burden and direct radiative forcing of fractal BC are only about 60% of the value if it is assumed that BC has a spherical shape.

vanPoppel, Laura H.↗

NASA NTRS2008

Multiscale Computer Simulation of Failure in Aerogels

Aerogels have been of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While such gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. We have previously performed computer simulations of aerogel thermal conductivity and tensile and compressive failure, with results that are in qualitative, and sometimes quantitative, agreement with experiment. However, recent experiments in our laboratory suggest that gels having similar densities may exhibit substantially different properties. In this work, we extend our original diffusion limited cluster aggregation (DLCA) model for gel structure to incorporate additional variation in DLCA simulation parameters, with the aim of producing DLCA clusters of similar densities that nevertheless have different fractal dimension and secondary particle coordination. We perform particle statics simulations of gel strain on these clusters, and consider the effects of differing DLCA simulation conditions, and the resultant differences in fractal dimension and coordination, on gel strain properties.

Good, Brian S.↗

NASA NTRS2008

Web Monitoring of EOS Front-End Ground Operations, Science Downlinks and Level 0 Processing

This paper addresses the efforts undertaken and the technology deployed to aggregate and distribute the metadata characterizing the real-time operations associated with NASA Earth Observing Systems (EOS) high-rate front-end systems and the science data collected at multiple ground stations and forwarded to the Goddard Space Flight Center for level 0 processing. Station operators, mission project management personnel, spacecraft flight operations personnel and data end-users for various EOS missions can retrieve the information at any time from any location having access to the internet. The users are distributed and the EOS systems are distributed but the centralized metadata accessed via an external web server provide an effective global and detailed view of the enterprise-wide events as they are happening. The data-driven architecture and the implementation of applied middleware technology, open source database, open source monitoring tools, and external web server converge nicely to fulfill the various needs of the enterprise. The timeliness and content of the information provided are key to making timely and correct decisions which reduce project risk and enhance overall customer satisfaction. The authors discuss security measures employed to limit access of data to authorized users only.

Cordier, Guy R.↗

NASA NTRS2007

Exploring and Visualizing A-Train Instrument Data

The succession of US and international satellites that follow each other in close succession, known as the A-Train, affords an opportunity to atmospheric researchers that no single platform could provide: Increasing the number of observations at any given geographic location.. . a more complete "virtual science platform". However, vertically and horizontally, co-registering and regridding datasets from independently developed missions, Aqua, Calipso, Cloudsat, Parasol, and Aura, so that they can be inter-compared can be daunting to some, and may be repeated by many. Scientists will individually spend much of their time and resources acquiring A-Train datasets of interest residing at various locations, developing algorithms to match up and graph datasets along the A-Train track, and search through large amounts of data for areas and/or phenomena of interest. The aggregate amount of effort that can be expended on repeating pre-science tasks could climb into the tens of millions of dollars. The goal of the A-Train Data Depot (ATDD) is to enable free movement of remotely located A-Train data so that they are combined to create a consolidated vertical view of the Earth's Atmosphere along the A-Train tracks. The innovative approach of analyzing and visualizing atmospheric profiles along the platforms track (i.e., time) is accomplished by through the ATDDs Giovanni data analysis and visualization tool. Giovanni brings together data from Aqua (MODIS, AIRS, AMSR-E), Cloudsat (cloud profiling radar) and Calipso (CALIOP, IIR), as well as the Aura (OMI, MLS, HIRDLS, TES) to create a consolidated vertical view of the Earth's Atmosphere along the A-Train tracks. This easy to learn and use exploration tool will allow users to create vertical profiles of any desired A-Train dataset, for any given time of choice. This presentation shows the power of Giovanni by describing and illustrating how this tool facilitates and aids A-Train science and research. A web based display system Giovanni provides users with the capability of creating co-located profile images of temperature and humidity data from the MODIS, MLS and AIRS instruments for a user specified time and spatial area. In addition, Cloud and Aerosol profiles may also be displayed for the Cloudsat and Caliop instruments. The ability to modify horizontal and vertical axis range, data range and dynamic color range is also provided. Two dimensional strip plots of MODIS, AIRS, OM1 and POLDER parameters, co-located along the Cloudsat reference track, can also be plotted along with the Cloudsat cloud profiling data. Center swath pixels for the same parameters can also be shown as line plots overlaying the Cloudsat or Calipso profile images. Images and subsetted data produced in each analysis run may be downloaded. Users truly can explore and discover data specific to their needs prior to ever transferring data to their analysis tools.

Kempler, S.↗

NASA NTRS2007

Continental Scale Aerosol Optical Properties Over East Asia as Measured by Aeronet and Comparison to Satellite and Modeled Results

The AERONET program has operated in E. Asia since 1995 providing time continuous and time averaged ground-based column-integrated aerosol optical properties in a variety of aerosol regimes In the last four years the distribution has greatly increased in Siberia, China, SE Asia and India in particular. Commensurate with that, significant improvement in data processing algorithms (Version 2.0) and access to ancillary data products through the WWW have become available to the scientific community. At this writing the following distribution represents E and S. Asia: 5 sites operate in Siberia (2 years), 1 in Mongolia (9 years), 3 in Korea (3 to 6 years), 3 in Japan (2 to 7 years), China 11 (6 to 0 years), Taiwan 4 (7 to 2 yrs), Viet Nam 2 (4 years), Thailand 2 to 5 (4 years), and Singapore 1 (4 months), India 1 to 3 (7 to 1 years), Pakistan 2 (1 year), and UAE 3 (3 years). An analysis of the aerosol optical depth at 500 nm using annual average quality assured AERONET data (pre 2006) was used to estimate the mean annual aerosol loading by continent, sub continent and ocean. The individual site data were assumed representative of regional aerosol loading and aggregated to the sub-continental, continental and oceanic areas and presented. This analysis will be updated with more recent data with particular emphasis on seasonal results for Asia and the addition of single scattering albedo retrievals. The ground based results will be compared to MODIS collection 5 results and model estimates for E. Asia using the AERONET Synergy Tool.

Holben, B. N.↗

NASA NTRS2008

Defect Categorization: Making Use of a Decade of Widely Varying Historical Data

This paper describes our experience in aggregating a number of historical datasets containing inspection defect data using different categorizing schemes. Our goal was to make use of the historical data by creating models to guide future development projects. We describe our approach to reconciling the different choices used in the historical datasets to categorize defects, and the challenges we faced. We also present a set of recommendations for others involved in classifying defects.

Shull, Forrest↗

NASA NTRS2008

Use of Potassium Citrate to Reduce the Risk of Renal Stone Formation During Spaceflight

Introduction: NASA s Vision for Space Exploration centers on exploration class missions including the goals of returning to the moon and landing on Mars. One of NASA s objectives is to focus research on astronaut health and the development of countermeasures that will protect crewmembers during long duration voyages. Exposure to microgravity affects human physiology and results in changes in the urinary chemical composition favoring urinary supersaturation and an increased risk of stone formation. Nephrolithiasis is a multifactorial disease and development of a renal stone is significantly influenced by both dietary and environmental factors. Previous results from long duration Mir and short duration Shuttle missions have shown decreased urine volume, pH, and citrate levels and increased calcium. Citrate, an important inhibitor of calcium-containing stones, binds with urinary calcium reducing the amount of calcium available to form stones. Citrate inhibits renal stone recurrence by preventing crystal growth, aggregation, and nucleation and is one of the most common therapeutic agents used to prevent stone formation. Methods: Thirty long duration crewmembers (29 male, 1 female) participated in this study. 24-hour urines were collected and dietary monitoring was performed pre, in, and postflight. Crewmembers in the treatment group received two potassium citrate (KCIT) pills, 10 mEq/pill, ingested daily beginning 3 days before launch, all inflight days and through 14 days postflight. Urinary biochemical and dietary analyses were completed. Results: KCIT treated subjects exhibited decreased urinary calcium excretion and maintained the levels of calcium oxalate supersaturation risk at their preflight levels. The increased urinary pH levels in these subjects reduced the risk of uric acid stones. Discussion: The current study investigated the use of potassium citrate as a countermeasure to minimize the risk of stone formation during ISS missions. Results suggest that supplementation with potassium citrate decreases the risk of stone formation during and immediately after spaceflight.

Whitson, P. A.↗

NASA NTRS2008

Examination of Observation Impacts derived from OSEs and Adjoint Models

With the adjoint of a data assimilation system, the impact of any or all assimilated observations on measures of forecast skill can be estimated accurately and efficiently. The approach allows aggregation of results in terms of individual data types, channels or locations, all computed simultaneously. In this study, adjoint-based estimates of observation impact are compared with results from standard observing system experiments (OSEs) in the NASA Goddard Earth Observing System Model, Version 5 (GEOS-5) GEOS-5 system. The two approaches are shown to provide unique, but complimentary, information. Used together, they reveal both redundancies and dependencies between observing system impacts as observations are added or removed. Understanding these dependencies poses a major challenge for optimizing the use of the current observational network and defining requirements for future observing systems.

Gelaro, Ronald↗

NASA NTRS2008

The Impact of High-Resolution Sea Surface Temperatures on the Simulated Nocturnal Florida Marine Boundary Layer

High- and low-resolution sea surface temperature (SST) analysis products are used to initialize the Weather Research and Forecasting (WRF) Model for May 2004 for short-term forecasts over Florida and surrounding waters. Initial and boundary conditions for the simulations were provided by a combination of observations, large-scale model output, and analysis products. The impact of using a 1-km Moderate Resolution Imaging Spectroradiometer (MODIS) SST composite on subsequent evolution of the marine atmospheric boundary layer (MABL) is assessed through simulation comparisons and limited validation. Model results are presented for individual simulations, as well as for aggregates of easterly- and westerly-dominated low-level flows. The simulation comparisons show that the use of MODIS SST composites results in enhanced convergence zones. earlier and more intense horizontal convective rolls. and an increase in precipitation as well as a change in precipitation location. Validation of 10-m winds with buoys shows a slight improvement in wind speed. The most significant results of this study are that 1) vertical wind stress divergence and pressure gradient accelerations across the Florida Current region vary in importance as a function of flow direction and stability and 2) the warmer Florida Current in the MODIS product transports heat vertically and downwind of this heat source, modifying the thermal structure and the MABL wind field primarily through pressure gradient adjustments.

LaCasse, Katherine M.↗

NASA NTRS2008

Intelligent Integrated Health Management for a System of Systems

An intelligent integrated health management system (IIHMS) incorporates major improvements over prior such systems. The particular IIHMS is implemented for any system defined as a hierarchical distributed network of intelligent elements (HDNIE), comprising primarily: (1) an architecture (Figure 1), (2) intelligent elements, (3) a conceptual framework and taxonomy (Figure 2), and (4) and ontology that defines standards and protocols. Some definitions of terms are prerequisite to a further brief description of this innovation: A system-of-systems (SoS) is an engineering system that comprises multiple subsystems (e.g., a system of multiple possibly interacting flow subsystems that include pumps, valves, tanks, ducts, sensors, and the like); 'Intelligent' is used here in the sense of artificial intelligence. An intelligent element may be physical or virtual, it is network enabled, and it is able to manage data, information, and knowledge (DIaK) focused on determining its condition in the context of the entire SoS; As used here, 'health' signifies the functionality and/or structural integrity of an engineering system, subsystem, or process (leading to determination of the health of components); 'Process' can signify either a physical process in the usual sense of the word or an element into which functionally related sensors are grouped; 'Element' can signify a component (e.g., an actuator, a valve), a process, a controller, an actuator, a subsystem, or a system; The term Integrated System Health Management (ISHM) is used to describe a capability that focuses on determining the condition (health) of every element in a complex system (detect anomalies, diagnose causes, prognosis of future anomalies), and provide data, information, and knowledge (DIaK) not just data to control systems for safe and effective operation. A major novel aspect of the present development is the concept of intelligent integration. The purpose of intelligent integration, as defined and implemented in the present IIHMS, is to enable automated analysis of physical phenomena in imitation of human reasoning, including the use of qualitative methods. Intelligent integration is said to occur in a system in which all elements are intelligent and can acquire, maintain, and share knowledge and information. In the HDNIE of the present IIHMS, an SoS is represented as being operationally organized in a hierarchical-distributed format. The elements of the SoS are considered to be intelligent in that they determine their own conditions within an integrated scheme that involves consideration of data, information, knowledge bases, and methods that reside in all elements of the system. The conceptual framework of the HDNIE and the methodologies of implementing it enable the flow of information and knowledge among the elements so as to make possible the determination of the condition of each element. The necessary information and knowledge is made available to each affected element at the desired time, satisfying a need to prevent information overload while providing context-sensitive information at the proper level of detail. Provision of high-quality data is a central goal in designing this or any IIHMS. In pursuit of this goal, functionally related sensors are logically assigned to groups denoted processes. An aggregate of processes is considered to form a system. Alternatively or in addition to what has been said thus far, the HDNIE of this IIHMS can be regarded as consisting of a framework containing object models that encapsulate all elements of the system, their individual and relational knowledge bases, generic methods and procedures based on models of the applicable physics, and communication processes (Figure 2). The framework enables implementation of a paradigm inspired by how expert operators monitor the health of systems with the help of (1) DIaK from various sources, (2) software tools that assist in rapid visualization of the condition of the system, (3) analical software tools that assist in reasoning about the condition, (4) sharing of information via network communication hardware and software, and (5) software tools that aid in making decisions to remedy unacceptable conditions or improve performance.

Smith, Harvey↗

NASA NTRS2008

Compression Strength of Sulfur Concrete Subjected to Extreme Cold

Sulfur concrete cubes were cycled between liquid nitrogen and room temperature to simulate extreme exposure conditions. Subsequent compression testing showed the strength of cycled samples to be roughly five times less than those non-cycled. Fracture surface examination showed de-bonding of the sulfur from the aggregate material in the cycled samples but not in those non-cycled. The large discrepancy found, between the samples is attributed to the relative thermal properties of the materials constituting the concrete.

Grugel, Richard N.↗

NASA NTRS2008

Provenance in Data Interoperability for Multi-Sensor Intercomparison

As our inventory of Earth science data sets grows, the ability to compare, merge and fuse multiple datasets grows in importance. This requires a deeper data interoperability than we have now. Efforts such as Open Geospatial Consortium and OPeNDAP (Open-source Project for a Network Data Access Protocol) have broken down format barriers to interoperability; the next challenge is the semantic aspects of the data. Consider the issues when satellite data are merged, cross-calibrated, validated, inter-compared and fused. We must match up data sets that are related, yet different in significant ways: the phenomenon being measured, measurement technique, location in space-time or quality of the measurements. If subtle distinctions between similar measurements are not clear to the user, results can be meaningless or lead to an incorrect interpretation of the data. Most of these distinctions trace to how the data came to be: sensors, processing and quality assessment. For example, monthly averages of satellite-based aerosol measurements often show significant discrepancies, which might be due to differences in spatio- temporal aggregation, sampling issues, sensor biases, algorithm differences or calibration issues. Provenance information must be captured in a semantic framework that allows data inter-use tools to incorporate it and aid in the intervention of comparison or merged products. Semantic web technology allows us to encode our knowledge of measurement characteristics, phenomena measured, space-time representation, and data quality attributes in a well-structured, machine-readable ontology and rulesets. An analysis tool can use this knowledge to show users the provenance-related distrintions between two variables, advising on options for further data processing and analysis. An additional problem for workflows distributed across heterogeneous systems is retrieval and transport of provenance. Provenance may be either embedded within the data payload, or transmitted from server to client in an out-of-band mechanism. The out of band mechanism is more flexible in the richness of provenance information that can be accomodated, but it relies on a persistent framework and can be difficult for legacy clients to use. We are prototyping the embedded model, incorporating provenance within metadata objects in the data payload. Thus, it always remains with the data. The downside is a limit to the size of provenance metadata that we can include, an issue that will eventually need resolution to encompass the richness of provenance information required for daata intercomparison and merging.

Lynnes, Chris↗

NASA NTRS2008

Evaluation of Sulfur 'Concrete' for Use as a Construction Material on the Lunar Surface

Combining molten sulfur with any number of aggregate materials forms, when solid, a mixture having attributes similar, if not better, to conventional water-based concrete. As a result the use of sulfur "concrete" on Earth is well established, particularly in corrosive environments. Consequently, discovery of troilite (FeS) on the lunar surface prompted numerous scenarios about its reduction to elemental sulfur for use, in combination with lunar regolith, as a potential construction material; not requiring water, a precious resource, for its manufacture is an obvious advantage. However, little is known about the viability of sulfur concrete in an environment typified by extreme temperatures and essentially no atmosphere. The experimental work presented here evaluates the response of pure sulfur and sulfur concrete subjected to laboratory conditions that approach those expected on the lunar surface, the results suggesting a narrow window of application.

Grugel, R. N.↗

NASA NTRS2009

Renal Stone Risk during Spaceflight: Assessment and Countermeasure Validation

NASA's Vision for Space Exploration centers on exploration class missions including the goals of returning to the moon and landing on Mars. One of NASA's objectives is to focus research on astronaut health and the development of countermeasures that will protect crewmembers during long duration voyages. Exposure to microgravity affects human physiology and results in changes in the urinary chemical composition favoring urinary supersaturation and an increased risk of stone formation. Nephrolithiasis is a multifactorial disease and development of a renal stone is significantly influenced by both dietary and environmental factors. Previous results from long duration Mir and short duration Shuttle missions have shown decreased urine volume, pH, and citrate levels and increased calcium. Citrate, an important inhibitor of calcium-containing stones, binds with urinary calcium reducing the amount of calcium available to form stones. Citrate inhibits renal stone recurrence by preventing crystal growth, aggregation, and nucleation and is one of the most common therapeutic agents used to prevent stone formation. Methods: Thirty long duration crewmembers (29 male, 1 female) participated in this study. 24-hour urines were collected and dietary monitoring was performed pre-, in-, and postflight. Crewmembers in the treatment group received two potassium citrate (KCIT) pills, 10 mEq/pill, ingested daily beginning 3 days before launch, all in-flight days and through 14 days postflight. Urinary biochemical and dietary analyses were completed. Results: KCIT treated subjects exhibited decreased urinary calcium excretion and maintained the levels of calcium oxalate supersaturation risk at their preflight levels. The increased urinary pH levels in these subjects reduced the risk of uric acid stones. Discussion: The current study investigated the use of potassium citrate as a countermeasure to minimize the risk of stone formation during ISS missions. Results suggest that supplementation with potassium citrate decreases the risk of stone formation during and immediately after spaceflight.

Whitson, Peggy A.↗

NASA NTRS2008

Nanostructures Exploit Hybrid-Polariton Resonances

Nanostructured devices that exploit the hybrid-polariton resonances arising from coupling among photons, phonons, and plasmons are subjects of research directed toward the development of infrared-spectroscopic sensors for measuring extremely small quantities of molecules of interest. The spectroscopic techniques in question are surface enhanced Raman scattering (SERS) and surface enhanced infrared absorption (SEIRA). An important intermediate goal of this research is to increase the sensitivity achievable by these techniques. The basic idea of the approach being followed in this research is to engineer nanostructured devices and thereby engineer their hybrid-polariton resonances to concentrate infrared radiation incident upon their surfaces in such a manner as to increase the absorption of the radiation for SEIRA and measure the frequency shifts of surface vibrational modes. The underlying hybrid-polariton-resonance concept is best described by reference to experimental devices that have been built and tested to demonstrate the concept. The nanostructure of each such device includes a matrix of silicon carbide particles of approximately 1 micron in diameter that are supported on a potassium bromide (KBr) or poly(tetrafluoroethylene) [PTFE] window. These grains are sputter-coated with gold grains of 40-nm size (see figure). From the perspective of classical electrodynamics, in this nanostructure, that includes a particulate or otherwise rough surface, the electric-field portion of an incident electromagnetic field becomes concentrated on the particles when optical resonance conditions are met. Going beyond the perspective of classical electrodynamics, it can be seen that when the resonance frequencies of surface phonons and surface plasmons overlap, the coupling of the resonances gives rise to an enhanced radiation-absorption or -scattering mechanism. The sizes, shapes, and aggregation of the particles determine the frequencies of the resonances. Hence, the task of designing a nanostructure to exhibit the desired radiation-absorption properties translates, in large part, to selecting particle sizes and shapes to obtain the desired enhanced coupling of energy from photons to plasmons and phonons. To broaden the spectral region(s) of enhanced absorption, one would select a distribution of particle sizes and shapes.

Anderson, Mark↗

NASA NTRS2008

Dot-in-Well Quantum-Dot Infrared Photodetectors

Dot-in-well (DWELL) quantum-dot infrared photodetectors (QDIPs) [DWELL-QDIPs] are subjects of research as potentially superior alternatives to prior QDIPs. Heretofore, there has not existed a reliable method for fabricating quantum dots (QDs) having precise, repeatable dimensions. This lack has constituted an obstacle to the development of uniform, high-performance, wavelength-tailorable QDIPs and of focal-plane arrays (FPAs) of such QDIPs. However, techniques for fabricating quantum-well infrared photodetectors (QWIPs) having multiple-quantum- well (MQW) structures are now well established. In the present research on DWELL-QDIPs, the arts of fabrication of QDs and QWIPs are combined with a view toward overcoming the deficiencies of prior QDIPs. The longer-term goal is to develop focal-plane arrays of radiationhard, highly uniform arrays of QDIPs that would exhibit high performance at wavelengths from 8 to 15 m when operated at temperatures between 150 and 200 K. Increasing quantum efficiency is the key to the development of competitive QDIP-based FPAs. Quantum efficiency can be increased by increasing the density of QDs and by enhancing infrared absorption in QD-containing material. QDIPs demonstrated thus far have consisted, variously, of InAs islands on GaAs or InAs islands in InGaAs/GaAs wells. These QDIPs have exhibited low quantum efficiencies because the numbers of QD layers (and, hence, the areal densities of QDs) have been small typically five layers in each QDIP. The number of QD layers in such a device must be thus limited to prevent the aggregation of strain in the InAs/InGaAs/GaAs non-lattice- matched material system. The approach being followed in the DWELL-QDIP research is to embed In- GaAs QDs in GaAs/AlGaAs multi-quantum- well (MQW) structures (see figure). This material system can accommodate a large number of QD layers without excessive lattice-mismatch strain and the associated degradation of photodetection properties. Hence, this material system is expected to enable achievement of greater densities of QDs and correspondingly greater quantum efficiencies. The host GaAs/AlGaAs MQW structures are highly compatible with mature fabrication processes that are now used routinely in making QWIP FPAs. The hybrid InGaAs-dot/GaAs/AlGaAs-well system also offers design advantages in that the effects of variability of dot size can be partly compensated by engineering quantum-well sizes, which can be controlled precisely.

Gunapala, Sarath↗

NASA NTRS2009

A Method for Combining Experimentation and Molecular Dynamics Simulation to Improve Cohesive Zone Models for Metallic Microstructures

Fracture processes within a material begin at the nanometer length scale at which the formation, propagation, and interaction of fundamental damage mechanisms occur. Physics-based modeling of these atomic processes quickly becomes computationally intractable as the system size increases. Thus, a multiscale modeling method, based on the aggregation of fundamental damage processes occurring at the nanoscale within a cohesive zone model, is under development and will enable computationally feasible and physically meaningful microscale fracture simulation in polycrystalline metals. This method employs atomistic simulation to provide an optimization loop with an initial prediction of a cohesive zone model (CZM). This initial CZM is then applied at the crack front region within a finite element model. The optimization procedure iterates upon the CZM until the finite element model acceptably reproduces the near-crack-front displacement fields obtained from experimental observation. With this approach, a comparison can be made between the original CZM predicted by atomistic simulation and the converged CZM that is based on experimental observation. Comparison of the two CZMs gives insight into how atomistic simulation scales.

Hochhalter, J. D.↗