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185 records · Page 11

A Proposed Model for Protein Crystal Nucleation and Growth

How does one take a molecule, strongly asymmetric in both shape and charge distribution, and assemble it into a crystal? We propose a model for the nucleation and crystal growth process for tetragonal lysozyme, based upon fluorescence, light, neutron, and X-ray scattering data, size exclusion chromatography experiments, dialysis kinetics, AFM, and modeling of growth rate data, from this and other laboratories. The first species formed is postulated to be a 'head to side' dimer. Through repeating associations involving the same intermolecular interactions this grows to a 4(sub 3) helix structure, that in turn serves as the basic unit for nucleation and subsequent crystal growth. High salt attenuates surface charges while promoting hydrophobic interactions. Symmetry facilitates subsequent helix-helix self-association. Assembly stability is enhanced when a four helix structure is obtained, with each bound to two neighbors. Only two unique interactions are required. The first are those for helix formation, where the dominant interaction is the intermolecular bridging anion. The second is the anti-parallel side-by-side helix-helix interaction, guided by alternating pairs of symmetry related salt bridges along each side. At this stage all eight unique positions of the P4(sub3)2(sub 1),2(sub 1) unit cell are filled. The process is one of a) attenuating the most strongly interacting groups, such that b) the molecules begin to self-associate in defined patterns, so that c) symmetry is obtained, which d) propagates as a growing crystal. Simple and conceptually obvious in hindsight, this tells much about what we are empirically doing when we crystallize macromolecules. By adjusting the growth parameters we are empirically balancing the intermolecular interactions, preferentially attenuating the dominant strong (for lysozyme the charged groups) while strengthening the lesser strong (hydrophobic) interactions. In the general case for proteins the lack of a singularly defined association pathway may lead to formation of multiple species, i.e., amorphous precipitation. Weak interactions, such as hydrogen bonds, are promiscuous, serving to strengthen rather than define specific interactions. Participation in an interaction sequesters that surface from subsequent interactions, and we expect the strongest bonds to form first. This model, its basis, how it fits into the currently understood osmotic second virial coefficient approach to crystallization, and what it suggests will be discussed.

Pusey, Marc↗

Sensitivity of C-Band Polarimetric Radar-Based Drop Size Distribution Measurements to Maximum Diameter Assumptions

The estimation of rain drop size distribution (DSD) parameters from polarimetric radar observations is accomplished by first establishing a relationship between differential reflectivity (Z(sub dr)) and the central tendency of the rain DSD such as the median volume diameter (D0). Since Z(sub dr) does not provide a direct measurement of DSD central tendency, the relationship is typically derived empirically from rain drop and radar scattering models (e.g., D0 = F[Z (sub dr)] ). Past studies have explored the general sensitivity of these models to temperature, radar wavelength, the drop shape vs. size relation, and DSD variability. Much progress has been made in recent years in measuring the drop shape and DSD variability using surface-based disdrometers, such as the 2D Video disdrometer (2DVD), and documenting their impact on polarimetric radar techniques. In addition to measuring drop shape, another advantage of the 2DVD over earlier impact type disdrometers is its ability to resolve drop diameters in excess of 5 mm. Despite this improvement, the sampling limitations of a disdrometer, including the 2DVD, make it very difficult to adequately measure the maximum drop diameter (D(sub max)) present in a typical radar resolution volume. As a result, D(sub max) must still be assumed in the drop and radar models from which D0 = F[Z(sub dr)] is derived. Since scattering resonance at C-band wavelengths begins to occur in drop diameters larger than about 5 mm, modeled C-band radar parameters, particularly Z(sub dr), can be sensitive to D(sub max) assumptions. In past C-band radar studies, a variety of D(sub max) assumptions have been made, including the actual disdrometer estimate of D(sub max) during a typical sampling period (e.g., 1-3 minutes), D(sub max) = C (where C is constant at values from 5 to 8 mm), and D(sub max) = M*D0 (where the constant multiple, M, is fixed at values ranging from 2.5 to 3.5). The overall objective of this NASA Global Precipitation Measurement Mission (GPM/PMM Science Team)-funded study is to document the sensitivity of DSD measurements, including estimates of D0, from C-band Z(sub dr) and reflectivity to this range of D(sub max) assumptions. For this study, GPM Ground Validation 2DVD's were operated under the scanning domain of the UAHuntsville ARMOR C-band dual-polarimetric radar. Approximately 7500 minutes of DSD data were collected and processed to create gamma size distribution parameters using a truncated method of moments approach. After creating the gamma parameter datasets the DSD's were then used as input to a T-matrix model for computation of polarimetric radar moments at C-band. All necessary model parameterizations, such as temperature, drop shape, and drop fall mode, were fixed at typically accepted values while the D(sub max) assumption was allowed to vary in sensitivity tests. By hypothesizing a DSD model with D(sub max) (fit) from which the empirical fit to D0 = F[Z(sub dr)] was derived via non-linear least squares regression and a separate reference DSD model with D(sub max) (truth), bias and standard error in D0 retrievals were estimated in the presence of Z(sub dr) measurement error and hypothesized mismatch in D(sub max) assumptions. Although the normalized standard error for D0 = F[Z(sub dr)r] can increase slightly (as much as from 11% to 16% for all 7500 DSDs) when the D(sub max) (fit) does not match D(sub max) (truth), the primary impact of uncertainty in D(sub max) is a potential increase in normalized bias error in D0 (from 0% to as much as 10% over all 7500 DSDs, depending on the extent of the mismatch between D(sub max) (fit) and D(sub max) (truth)). For DSDs characterized by large Z(sub dr) (Z(sub dr) > 1.5 to 2.0 dB), the normalized bias error for D0 estimation at C-band is sometimes unacceptably large (> 10%), again depending on the extent of the hypothesized D(sub max) mismatch. Modeled errors in D0 retrievals from Z(sub dr) at C-band are demonstrated in detail and comparedo similar modeled retrieval errors at S-band and X-band where the sensitivity to D(sub max) is expected to be less. The impact of D(sub max) assumptions to the retrieval of other DSD parameters such as Nw, the liquid water content normalized intercept parameter, are also explored. Likely implications for DSD retrievals using C-band polarimetric radar for GPM are assessed by considering current community knowledge regarding D(sub max) and quantifying the statistical distribution of Z(sub dr) from ARMOR over a large variety of meteorological conditions. Based on these results and the prevalence of C-band polarimetric radars worldwide, a call for more emphasis on constraining our observational estimate of D(sub max) within a typical radar resolution volume is made

Carey, Lawrence D.↗

ADEPT for Secondary Payloads

Deployable entry vehicles provide an enabling capability for large payloads at destinations across the solar system. The primary advantage of such systems derives from the fundamental limitation of available launch vehicle shroads preventing tried-and-true rigid aeroshell technology from being applied. However, little mission-pull exists for deployable entry vehicle technology for missions where the entry vehicle is the primary payload and can fit within available shrouds. The propensity toward applying rigid aeroshell technology is logical given that deployable concepts are higher risk and provide no marginal scientific benefit for missions where a rigid aeroshell is an option. A movement toward flying smaller spacecraft has emerged in recent years and is revealing novel applications for deployable entry vehicles as secondary payloads. Secondary payloads must minimize interference with the primary payload in order to ease accomodation. Advancements in small spacecraft technology have caught the attention of government entities who are now recognizing the high value proposition of small spacecraft for frequent, incremental technology development and science return rather than the traditional high cost and infrequent big-bang approaches. Worldwide, well over 200 small satellites (mass < 180 kg) have launched in recent years for such purposes as eduation, technology development, science, commerce, and defense. The Adaptable Deployable Entry and Placement Technology (ADEPT), a mechanically-deployable entry vehicle technology, has been under development at NASA since 2011. An Ames Center Innovation Fund (CIF) proposal was recently awarded to study ADEPT for EDL of small payloads. The unique capability of ADEPT for small science payloads comes from its ability to stow within a slender volume and deploy passively to achieve a mass-efficient drag surface with a high heat rate capability. The low ballistic coefficient results in entry heating and mechanical loads that can be met by a revolutionary three-dimensionally woven carbon fabric supported with rib structures. This carbon fabric has test-proven capability as both primary structure and payload thermal protection. This presentation will inform the EDL community of the capability of ADEPT for delivery of small secondary payloads as well as provide status of on-going technology development activities. Results of a mission applications study for secondary payloads to Mars and Venus will be presented. A primary goal of these mission design activities is to integrate high-value verification approaches wherever possible. For example, for some mission applications it is possible to test in NASA arc jet facilities at full-scale. This enables endto- end thermostructural requirement verification with a single test. Another important challenge that needs to be solved is the reliability of the decelerator to achieve the desired shape using simple passive mechanical actuators (such as springs) that do not require power from the primary payload for deployment. A configuration of ADEPT is being prototyped and used to evaluate the functionality and reliability of the deployment mechanism through bench-top testing. The prototype will then be tested in a low speed wind tunnel in late 2014 to evaluate aerodynamic load-carrying capability and deflected shape. Results of the deployment testing and status of wind tunnel test plans will be discussed.

Smith, B.↗

Image Correlation Pattern Optimization for Micro-Scale In-Situ Strain Measurements

The accuracy and precision of digital image correlation (DIC) is a function of three primary ingredients: image acquisition, image analysis, and the subject of the image. Development of the first two (i.e. image acquisition techniques and image correlation algorithms) has led to widespread use of DIC; however, fewer developments have been focused on the third ingredient. Typically, subjects of DIC images are mechanical specimens with either a natural surface pattern or a pattern applied to the surface. Research in the area of DIC patterns has primarily been aimed at identifying which surface patterns are best suited for DIC, by comparing patterns to each other. Because the easiest and most widespread methods of applying patterns have a high degree of randomness associated with them (e.g., airbrush, spray paint, particle decoration, etc.), less effort has been spent on exact construction of ideal patterns. With the development of patterning techniques such as microstamping and lithography, patterns can be applied to a specimen pixel by pixel from a patterned image. In these cases, especially because the patterns are reused many times, an optimal pattern is sought such that error introduced into DIC from the pattern is minimized. DIC consists of tracking the motion of an array of nodes from a reference image to a deformed image. Every pixel in the images has an associated intensity (grayscale) value, with discretization depending on the bit depth of the image. Because individual pixel matching by intensity value yields a non-unique scale-dependent problem, subsets around each node are used for identification. A correlation criteria is used to find the best match of a particular subset of a reference image within a deformed image. The reader is referred to references for enumerations of typical correlation criteria. As illustrated by Schreier and Sutton and Lu and Cary systematic errors can be introduced by representing the underlying deformation with under-matched shape functions. An important implication, as discussed by Sutton et al., is that in the presence of highly localized deformations (e.g., crack fronts), error can be reduced by minimizing the subset size. In other words, smaller subsets allow the more accurate resolution of localized deformations. Contrarily, the choice of optimal subset size has been widely studied and a general consensus is that larger subsets with more information content are less prone to random error. Thus, an optimal subset size balances the systematic error from under matched deformations with random error from measurement noise. The alternative approach pursued in the current work is to choose a small subset size and optimize the information content within (i.e., optimizing an applied DIC pattern), rather than finding an optimal subset size. In the literature, many pattern quality metrics have been proposed, e.g., sum of square intensity gradient (SSSIG), mean subset fluctuation, gray level co-occurrence, autocorrelation-based metrics, and speckle-based metrics. The majority of these metrics were developed to quantify the quality of common pseudo-random patterns after they have been applied, and were not created with the intent of pattern generation. As such, it is found that none of the metrics examined in this study are fit to be the objective function of a pattern generation optimization. In some cases, such as with speckle-based metrics, application to pixel by pixel patterns is ill-conditioned and requires somewhat arbitrary extensions. In other cases, such as with the SSSIG, it is shown that trivial solutions exist for the optimum of the metric which are ill-suited for DIC (such as a checkerboard pattern). In the current work, a multi-metric optimization method is proposed whereby quality is viewed as a combination of individual quality metrics. Specifically, SSSIG and two auto-correlation metrics are used which have generally competitive objectives. Thus, each metric could be viewed as a constraint imposed upon the others, thereby precluding the achievement of their trivial solutions. In this way, optimization produces a pattern which balances the benefits of multiple quality metrics. The resulting pattern, along with randomly generated patterns, is subjected to numerical deformations and analyzed with DIC software. The optimal pattern is shown to outperform randomly generated patterns.

Bomarito, G. F.↗

The Pursuit of K: Reflections on the Current State-of-the-Art in Stress Intensity Factor Solutions for Practical Aerospace Applications

The elastic stress intensity factor (SIF, commonly denoted as K) is the foundation of practical fracture mechanics (FM) analysis for aircraft structures. This single parameter describes the first-order effects of stress magnitude and distribution as well as the geometry of both structure/component and crack. Hence, the calculation of K is often the most significant step in fatigue analysis based on FM. This presentation will provide several reflections on the current state-of-the-art in SIF solution methods used for practical aerospace applications, including a brief historical perspective, descriptions of some recent and ongoing advances, and comments on some remaining challenges. Newman and Raju made significant early contributions to practical structural analysis by developing closed-form SIF equations for surface and corner cracks in simplified geometries, often based on empirical fits of finite element (FE) solutions. Those solutions (and others like them) were sometimes revised as new analyses were conducted or limitations discovered. The foundational solutions have exhibited striking longevity, despite the relatively "coarse" FE models employed many decades ago. However, in recent years, the accumulation of different generations of solutions for the same nominal geometry has led to some confusion (which solution is correct?), and steady increases in computational capabilities have facilitated the discovery of inaccuracies in some (not all!) of the legacy solutions. Some examples of problems and solutions are presented and discussed, including the challenge of maintaining consistency with legacy design applications. As computational power has increased, the prospect of calculating large numbers of SIF solutions for specific complex geometries with advanced numerical methods has grown more attractive. Fawaz and Andersson, for example, have been generating literally millions of new SIF solutions for different combinations of multiple cracks under simplified loading schemes using p-version FE methods. These data are invaluable, but questions remain about their practical use, because the tabular databases of key results needed to support practical life analysis can occupy gigabytes of storage for only a few classes of geometries. The prospect of using such advanced numerical methods to calculate in real time only those K solutions actually needed to support a specific crack growth analysis is also tempting, but the stark reality is that the computational cost is still so high that the approach is not practical except for specific, critical application problems. Some thoughts are offered about alternative paradigms. Compounding approaches are some of the earliest building blocks of SIF development for more complex geometries. These approaches are especially attractive because of their very low computational cost and their conceptual robustness; they are, in some ways, an intriguing contrast and complement to the brute-force numerical methods. In recent years, researchers at NRC-Canada have published remarkable results showing how compounding approaches can be used to generate accurate solutions for very difficult problems. Examples are provided of some successes--and some limitations--using this approach. These closed-form, tabulated numerical, and compounding approaches have typically been used for simple remote loading with simple load paths to the crack. However, many significant cracks occur in complex stress gradient fields. This is a job for weight function (WF) methods, where the arbitrary stress distribution on the crack plane in the corresponding uncracked body (typically determined using FE methods) is used to determine K. Several significant recent advances in WF methods and solutions are highlighted here. Fueled by advanced 3D numerical methods, many new solutions have been generated for classic geometries such as surface and corner cracks with wide ranges of geometrical validity. A new WF formulation has also be developed for part-through cracks considering the arbitrary stress gradients in all directions in the crack plane (so-called bivariant solutions). Basic WF methods have recently been combined with analytical expressions for crack plane stresses to develop a large family of accurate SIF solutions for corner, surface, and through cracks at internal or external notches with very wide ranges of shapes, sizes, acuities, and offsets. Finally, WF solutions are much faster than FE or boundary element solutions, but can still be much slower than simple closed-form solutions, especially for bivariant solutions that can require 2D numerical integration. Novel pre-integration and dynamic tabular methods have been developed that substantially increase the speed of these advanced WF solutions. The practical utility of advanced SIF methods, including both WF and direct numerical methods, is greatly enhanced if the FM life analysis can be directly and efficiently linked with digital models of the actual structure or component (e.g., FE models for stress analysis). Two recent advances of this type will be described. One approach directly interfaces the FM life analysis with the FE model of the uncracked component (including stress results). Through a powerful graphical user interface, simplified FM life models can be constructed (and visualized) directly on the component model, with the computer collecting the geometry and stress gradient information needed for the life calculation. An even more powerful paradigm uses expert logic to automatically build an optimum simple fracture model at any and every desired location in the component model, perform the life calculation, and even generate fatigue crack growth life contour maps, all with minimal user intervention. This paradigm has also been extended to the automatic calculation of fracture risk, considering uncertainty or variability in key input parameters such as initial crack size or location. Another new integrated approach links the engineering life analysis, the component model, and a 3D numerical fracture analysis built with the same component model to generate a table of SIF values at a specific location that can then be employed efficiently to perform the life calculation. Some attention must be given to verification and validation (V&V) issues and challenges: how good are these SIF solutions, how good is good enough, and does anyone believe the life answer? It is important to think critically about the different sources of error or uncertainty and to perform V&V in a hierarchal, building-block manner. Some accuracy issues for SIF solutions, for example, may actually involve independent material behavior issues, such as constraint loss effects for crack fronts near component surfaces, and can be a source of confusion. Recommendations are proposed for improved V&V approaches. This presentation will briefly but critically survey the range of issues and advances mentioned above, with a particular view towards assembling an integrated approach that combines different methods to create practical tools for real-world design and analysis problems. Examples will be selectively drawn from the recent literature, from recent enhancements in the NASGRO and DARWIN computer codes, and from previously unpublished research

CraigMcClung, R.↗