Search NASA⌕ Search

SEARCH · Search NASA

Results for “shape modeling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49

Characterization of the Modal Characteristics of Structures Operating in Dense Liquid Oxygen Turbopumps

A number of valuable conclusions can be drawn from this study. First, knockdown factors for a specific fluid are not constant but instead are dependent on the mode shape, although the largest this variability gets is about 10% for LOX, the densest fluid. The factors decrease the most for lower frequency shapes and less for higher ones. It follows, therefore, that mode number mismatch between air and fluid operation becomes not only possible, but common, as a knockdown factor for a particular mode shape may be higher than for another mode shape. Since this is a function of added mass, the mismatch is more prevalent for higher density fluids, but it initiates even for very low density ones. Another important conclusion reached is that it appears that the basic mode shapes of a structure do not change if it is fully symmetric, which includes its geometry and boundary conditions. There is some indication of small changes in the relative magnitudes within the mode shape. This conclusion is evident in the results from the cantilever rectangular plate and the inducer, which are not symmetric, and the fixed-fixed plate and the annular disk, which are. For non-symmetric structures, though, the mode shapes almost universally change for dense fluids, as shown by the very low MAC calculations. For the inducer in particular, the changes follow a trend of reduced parabolic and sine wavelengths with increasing density. It is critical to recognize the change in mode shape for several reasons. First, model updating with modal test becomes problematic if the shapes change. Second, design to avoid resonance is highly critical on the mode shape for modes other than the primary ones, as resonance is only a factor when the excitation shape matches the mode shape. Finally, application of the modal superposition method of forced response analysis is dependent on the use of accurate mode shapes. A more-refined assessment of the "knockdown" factor values and ranges than any previously reported in the literature for a realistic engineering structure is also presented in this paper. This data is of tremendous benefit for preliminary analysis and design, where a quick estimate is necessary. These results are important not just for rocket engine turbomachinery, but for water pumps and turbines, propellers, and any other structure operating in a heavy fluid with dynamic excitation. The clear avenue for future work for this endeavor is to expand the analytical techniques discussed in the literature to develop analytical expressions and justification for the mode shape changes and associated frequency knockdowns. These expressions must be able to accurately predict the functional relationship to the shapes, which will enable accurate tracing of the mode number from vacuum analysis (or testing in air) to analysis and operation in the intended fluid environment.

Chiu, Joseph↗

Planck 2015 results: XVII. Constraints on primordial non-Gaussianity

We report that the Planck full mission cosmic microwave background (CMB) temperature and E-mode polarization maps are analysed to obtain constraints on primordial non-Gaussianity (NG). Using three classes of optimal bispectrum estimators – separable template-fitting (KSW), binned, and modal – we obtain consistent values for the primordial local, equilateral, and orthogonal bispectrum amplitudes, quoting as our final result from temperature alone ƒ local NL = 2.5 ± 5.7, ƒ equil NL = -16 ± 70, , and ƒ ortho NL = -34 ± 32 (68% CL, statistical). Combining temperature and polarization data we obtain ƒ local NL = 0.8 ± 5.0, ƒ equil NL = -4 ± 43, and ƒ ortho NL = -26 ± 21 (68% CL, statistical). The results are based on comprehensive cross-validation of these estimators on Gaussian and non-Gaussian simulations, are stable across component separation techniques, pass an extensive suite of tests, and are consistent with estimators based on measuring the Minkowski functionals of the CMB. The effect of time-domain de-glitching systematics on the bispectrum is negligible. In spite of these test outcomes we conservatively label the results including polarization data as preliminary, owing to a known mismatch of the noise model in simulations and the data. Beyond estimates of individual shape amplitudes, we present model-independent, three-dimensional reconstructions of the Planck CMB bispectrum and derive constraints on early universe scenarios that generate primordial NG, including general single-field models of inflation, axion inflation, initial state modifications, models producing parity-violating tensor bispectra, and directionally dependent vector models. We present a wide survey of scale-dependent feature and resonance models, accounting for the “look elsewhere” effect in estimating the statistical significance of features. We also look for isocurvature NG, and find no signal, but we obtain constraints that improve significantly with the inclusion of polarization. The primordial trispectrum amplitude in the local model is constrained to be g local NL = (-0.9 ± 7.7 ) X 10 4 (68% CL statistical), and we perform an analysis of trispectrum shapes beyond the local case. The global picture that emerges is one of consistency with the premises of the ΛCDM cosmology, namely that the structure we observe today was sourced by adiabatic, passive, Gaussian, and primordial seed perturbations.

79 ASTRONOMY AND ASTROPHYSICS↗

Impact of Scattering Model on Disdrometer Derived Attenuation Scaling

NASA Glenn Research Center (GRC), the Air Force Research Laboratory (AFRL), and the Politecnico di Milano (POLIMI) are currently entering the third year of a joint propagation study in Milan, Italy utilizing the 20 and 40 GHz beacons of the Alphasat TDP5 Aldo Paraboni scientific payload. The Ka- and Q-band beacon receivers were installed at the POLIMI campus in June of 2014 and provide direct measurements of signal attenuation at each frequency. Collocated weather instrumentation provides concurrent measurement of atmospheric conditions at the receiver; included among these weather instruments is a Thies Clima Laser Precipitation Monitor (optical disdrometer) which records droplet size distributions (DSD) and droplet velocity distributions (DVD) during precipitation events. This information can be used to derive the specific attenuation at frequencies of interest and thereby scale measured attenuation data from one frequency to another. Given the ability to both predict the 40 GHz attenuation from the disdrometer and the 20 GHz timeseries as well as to directly measure the 40 GHz attenuation with the beacon receiver, the Milan terminal is uniquely able to assess these scaling techniques and refine the methods used to infer attenuation from disdrometer data.In order to derive specific attenuation from the DSD, the forward scattering coefficient must be computed. In previous work, this has been done using the Mie scattering model, however, this assumes a spherical droplet shape. The primary goal of this analysis is to assess the impact of the scattering model and droplet shape on disdrometer derived attenuation predictions by comparing the use of the Mie scattering model to the use of the T-matrix method, which does not assume a spherical droplet. In particular, this paper will investigate the impact of these two scattering approaches on the error of the resulting predictions as well as on the relationship between prediction error and rain rate.

statistics↗

Biophysical principles of choanoflagellate self-organization

Inspired by the patterns of multicellularity in choanoflagellates, the closest living relatives of animals, we quantify the biophysical processes underlying the morphogenesis of rosette colonies in the choanoflagellate Salpingoeca rosetta . We find that rosettes reproducibly transition from an early stage of 2-dimensional (2D) growth to a later stage of 3D growth, despite the underlying variability of the cell lineages. Our perturbative experiments demonstrate the fundamental importance of a basally secreted extracellular matrix (ECM) for rosette morphogenesis and show that the interaction of the ECM with cells in the colony physically constrains the packing of proliferating cells and, thus, controls colony shape. Simulations of a biophysically inspired model that accounts for the size and shape of the individual cells, the fraction of ECM, and its stiffness relative to that of the cells suffices to explain our observations and yields a morphospace consistent with observations across a range of multicellular choanoflagellate colonies. Overall, our biophysical perspective on rosette development complements previous genetic perspectives and, thus, helps illuminate the interplay between cell biology and physics in regulating morphogenesis.

59 BASIC BIOLOGICAL SCIENCES↗

Comparison of Experimental and Theoretical Zero-Lift Wave-Drag Results for Various Wing-Body-Tail Combinations at Mach Numbers up to 1.9

Comparisons are made of experimental and theoretical zero-lift wave drag for several nose shapes, wing-body combinations, and models of current airplanes at Mach numbers up to 1.0. The experimental data were obtained from tests in the Ames 6- by6-foot supersonic wind tunnel and at the NACA Wallops Island facility. The theoretical drag was found by use of linear theory utilizing model area distributions. The agreement between theoretical and experimental zero-lift wave-drag coefficients was generally very good, especially for a fuselage or for fuselage-wing combinations that were vertically symmetrical. For other models that had rapid changes in body shape and/or were not vertically symmetrical, the agreement of theory with experiment ranged from fair to poor, depending on the severity of the change in shape.

DRAG COEFFICIENT↗

Impact of Scattering Model on Disdrometer Derived Attenuation Scaling

NASA Glenn Research Center (GRC), the Air Force Research Laboratory (AFRL), and the Politecnico di Milano (POLIMI) are currently entering the third year of a joint propagation study in Milan, Italy utilizing the 20 and 40 GHz beacons of the Alphasat TDP#5 Aldo Paraboni scientific payload. The Ka- and Q-band beacon receivers were installed at the POLIMI campus in June of 2014 and provide direct measurements of signal attenuation at each frequency. Collocated weather instrumentation provides concurrent measurement of atmospheric conditions at the receiver; included among these weather instruments is a Thies Clima Laser Precipitation Monitor (optical disdrometer) which records droplet size distributions (DSD) and droplet velocity distributions (DVD) during precipitation events. This information can be used to derive the specific attenuation at frequencies of interest and thereby scale measured attenuation data from one frequency to another. Given the ability to both predict the 40 gigahertz attenuation from the disdrometer and the 20 gigahertz time-series as well as to directly measure the 40 gigahertz attenuation with the beacon receiver, the Milan terminal is uniquely able to assess these scaling techniques and refine the methods used to infer attenuation from disdrometer data. In order to derive specific attenuation from the DSD, the forward scattering coefficient must be computed. In previous work, this has been done using the Mie scattering model, however, this assumes a spherical droplet shape. The primary goal of this analysis is to assess the impact of the scattering model and droplet shape on disdrometer-derived attenuation predictions by comparing the use of the Mie scattering model to the use of the T-matrix method, which does not assume a spherical droplet. In particular, this paper will investigate the impact of these two scattering approaches on the error of the resulting predictions as well as on the relationship between prediction error and rain rate.

Radio Transmission↗

Numerical simulation of steady supersonic flow over spinning bodies of revolution

A recently reported parabolized Navier-Stokes code has been employed to compute the supersonic flowfield about a spinning cone and spinning and nonspinning ogive cylinder and boattailed bodies of revolution at moderate incidence. The computations were performed for flow conditions where extensive measurements for wall pressure, boundary-layer velocity profiles, and Magnus force had been obtained. Comparisons between the computational results and experiment indicate excellent agreement for angles of attack up to 6 deg. At angles greater than 6 deg discrepancies are noted which are tentatively attributed to turbulence modeling errors. The comparisons for Magnus effects show that the code accurately predicts the effects of body shape for the selected models.

Sturek, W. B.↗

Foundations for the numerical solution of the Euler equations

The Navier-Stokes equations represent an extremely good model of the physical phenomena encountered in most aeronautical problems. However, the computational resource needed to solve the Navier-Stokes equations are so large that even with today's supercomputers, it is necessary to make use of simpler models. A large number of external aerodynamic problems can be accurately described by a simpler model. This model consists of an outer inviscid flow plus a boundary-layer thickness correction for the vehicle shape. The outer inviscid model may be represented by the potential equation or by the Euler equation. The present paper provides the foundations for the numerical solution of the Euler equations. The governing equations are considered, taking into account conservation laws, the medium, the differential form of the conservation laws, generalized solutions, shock-fitting, and characteristics. Attention is also given to initial and boundary conditions, existence and uniqueness, and rotational phenomena.

Salas, M. D.↗

Quantification of Processing Effects on Filament Wound Pressure Vessels

A computational simulation procedure is described which is designed specifically for the modeling and analysis of filament wound pressure vessels. Cylindrical vessels with spherical or elliptical end caps can be generated automatically. End caps other than spherical or elliptical may be modeled by varying circular sections along the x-axis according to the C C! end cap shape. The finite element model generated is composed of plate type quadrilateral shell elements on the entire vessel surface. This computational procedure can also be sued to generate grid, connectivity and material cards (bulk data) for component parts of a larger model. These bulk data are assigned to a user designated file for finite element structural/stress analysis of composite pressure vessels. The procedure accommodates filament would pressure vessels of all types of shells-of-revolution. It has provisions to readily evaluate initial stresses due to pretension in the winding filaments and residual stresses due to cure temperature.

Aiello, Robert A.↗

Theoretical and Observational Determination of Global and Regional Radiation Budget, Forcing and Feedbacks at the Top-of-Atmosphere and Surface

Report consists of: 1. List of accomplishments 2. List of publications 3. Abstracts of published or submitted papers and 4. Subject invention disclosure. The accomplishments of the grant listed are: 1. Improved the third-order turbulence closure in cloud resolving models to remove the liquid water oscillation. 2. Used the University of California-Los Angeles (UCLA) large-eddy simulation (LES) model to provide data for radiation transfer testing. 3. Revised shortwave k-distribution models based on HITRAN 2000. 4. Developed a gamma-weighted two-stream radiative transfer model for radiation budget estimate applications. 5. Estimated the effect of spherical geometry to the earth radiation budget. 6. Estimated top-of-atmosphere irradiance over snow and sea ice surfaces. 7. Estimated the aerosol direct radiative effect at the top of the atmosphere. 8. Estimated the top-of-atmosphere reflectance of the clear-sky molecular atmosphere over ocean. 9. Developed and validated new set of Angular Distribution Models for the CERES TRMM satellite instrument (tropical) 10. Developed and validated new set of Angular Distribution Models for the CERES Terra satellite instrument (global) 11. Quantified the top-of-atmosphere direct radiative effect of aerosols over global oceans from merged CERES and MODIS observations 12 Clarified the definition of TOA flux reference level for radiation budget studies 13. Developed new algorithm for unfaltering CERES measured radiances 14. Used multiangle POLDER measurements to produce narrowband angular distribution models and examine the effect of scene identification errors on TOA albedo estimates 15. Developed and validated a novel algorithm called the Multidirectional Reflectance Matching (MRM) model for inferring TOA albedos from ice clouds using multi-angle satellite measurements. 16. Developed and validated a novel algorithm called the Multidirectional Polarized Reflectance Matching (MPRM) model for inferring particle shapes from ice clouds using multi-angle polarized satellite measurements. 17. Developed 4 advanced light scattering models including the three-dimensional (3D) uniaxial perfectly matched layer (UPML) finite-difference time-domain (FDTD) model. 18. Develop sunglint in situ measurement and study reflectance distribution in the sunglint area. 19. Lead a balloon-borne radiometer TOA albedo validation effort. 20. Developed a CERES surface UVB, UVA, and UV index product.

Loeb, Norman G.↗

A Geostatistical Study in Support of CO 2 Storage in Deep Saline Aquifers of the Shenhua CCS Project, Ordos Basin, China

The Shenhua Carbon Capture and Storage (CCS) project at the Shenbei Slope injection site in North Yulin is the first 100,000 ton-per-year scale CCS pilot project in China with an injection operation lasting nearly 3 years. In this study, we investigate various geostatistical methods and their impact on the respective geologic models on which simulation is performed to understand the phenomena observed during 3 years of Shenhua CCS operations. Although there was a brief period of wellhead pressure increase at the injection well, it unexpectedly dropped for most of the time. Another interesting observation showed that the majority of CO 2 gas injection was received by the topmost sandstone Liujiagou formation instead of the basement limestone Majiagou formation, which was predicted to have much more injectivity and storage capacity. Based on the current geostatistical methods and available data, 3 steps of reservoir modeling and flow simulation are carried out and they go from having homogeneous property models to incorporating standard 2-point geostatistical methods to using object-based models. The layer-cake models generate a rather uniform plume shape and increased pressure response. Meanwhile, two-point statistical models add more complexity to the size and shape of CO 2 plume, however are not capable of reproducing the pressure decline behavior. These results demonstrate homogeneous and 2-point geostatistical models are inadequate in interpreting subsurface heterogeneity, both due to their method and data limitations. Further work is being done with object-based models to produce a system of meandering rivers based on the geological concept of Shenhua injection site. This will help offset the data limitation and bring our model closer to geologic reality.

54 ENVIRONMENTAL SCIENCES↗

Incorporation of Failure Into an Orthotropic Three-Dimensional Model with Tabulated Input Suitable for Use in Composite Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased use in the aerospace and automotive communities. The aerospace community has identified several key capabilities which are currently lacking in the available material models in commercial transient dynamic finite element codes. To attempt to improve the predictive capability of composite impact simulations, a next generation material model is being developed for incorporation within the commercial transient dynamic finite element code LS-DYNA. The material model, which incorporates plasticity, damage and failure, utilizes experimentally based tabulated input to define the evolution of plasticity and damage and the initiation of failure as opposed to specifying discrete input parameters such as modulus and strength. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. For the damage model, a strain equivalent formulation is used to allow for the uncoupling of the deformation and damage analyses. In the damage model, a semi-coupled approach is employed where the overall damage in a particular coordinate direction is assumed to be a multiplicative combination of the damage in that direction resulting from the applied loads in various coordinate directions. For the failure model, a tabulated approach is utilized in which a stress or strain based invariant is defined as a function of the location of the current stress state in stress space to define the initiation of failure. Failure surfaces can be defined with any arbitrary shape, unlike traditional failure models where the mathematical functions used to define the failure surface impose a specific shape on the failure surface. In the current paper, the complete development of the failure model is described and the generation of a tabulated failure surface for a representative composite material is discussed.

Impact↗

Implementation of a Tabulated Failure Model Into a Generalized Composite Material Model Suitable for Use in Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased use in the aerospace and automotive communities. The aerospace community has identified several key capabilities which are currently lacking in the available material models in commercial transient dynamic finite element codes. To attempt to improve the predictive capability of composite impact simulations, a next generation material model is being developed for incorporation within the commercial transient dynamic finite element code LS-DYNA. The material model, which incorporates plasticity, damage and failure, utilizes experimentally based tabulated input to define the evolution of plasticity and damage and the initiation of failure as opposed to specifying discrete input parameters such as modulus and strength. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. For the damage model, a strain equivalent formulation is used to allow for the uncoupling of the deformation and damage analyses. For the failure model, a tabulated approach is utilized in which a stress or strain based invariant is defined as a function of the location of the current stress state in stress space to define the initiation of failure. Failure surfaces can be defined with any arbitrary shape, unlike traditional failure models where the mathematical functions used to define the failure surface impose a specific shape on the failure surface. In the current paper, the complete development of the failure model is described and the generation of a tabulated failure surface for a representative composite material is discussed.

polymer matrix composites↗

Development and Validation of an Initial Electric Motor Rotor Vibration Model

An overview of the development of a low fidelity prediction tool for electric motor rotor resonant modes and frequencies. These predictions are useful for the prediction of UAM motor noise during the design phase. Finite Element Analysis of motor rotors has led to the development of a parameterized model to predict these modes shapes. This has in turn allowed to a curve-fit based model from parametric sweeps. These curves can predict resonant frequencies and shapes for 1-5kW class motors without running a simulation.

acoustics↗

Nanocrystal programmable assembly beyond hard spheres (or shapes) and other (simple) potentials

Ligands are the key to almost any strategy in the assembly of programmable nanocrystals (or nanoparticles) and must be accurately considered in any predictive model. Hard Spheres (or Shapes) provide the simplest and yet quite successful approach to assembly, with remarkable sophisticated predictions verified in experiments. There are, however, many situations where hard spheres/shapes predictions fail. This prompts three important questions: In what situations should hard spheres/shapes models be expected to work? and when they do not work, Is there a general model that successfully corrects hard sphere/shape predictions? and given other successful models where ligands are included explicitly, and of course, numerical simulations, can we unify hard sphere/shape models, explicit ligand models and all atom simulations? . Further, the Orbifold Topological Model (OTM) provides a positive answer to these three questions. In this paper, I give a detailed review of OTM, describing the concept of ligand vortices and how it leads to spontaneous valence and nanoparticle “eigenshapes” while providing a prediction of the lattice structure, without fitting parameters, which accounts for many body effects not captured by (two-body) potentials. I present a thorough survey of experiments and simulations and show that, to this date, they are in full agreement with the OTM predictions. I conclude with a discussion on whether NC superlattices are equilibrium structures and some significant challenges in structure prediction.

36 MATERIALS SCIENCE↗

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PHOBOS AS A D-TYPE CAPTURED ASTEROID, SPECTRAL MODELING FROM 0.25 TO 4.0 μm

This paper describes the spectral modeling of the surface of Phobos in the wavelength range between 0.25 and 4.0 μm. We use complementary data to cover this spectral range: the OSIRIS (Optical, Spectroscopic, and Infrared Remote Imaging System on board the ESA Rosetta spacecraft) reflectance spectrum that Pajola et al. merged with the VSK-KRFM-ISM (Videospectrometric Camera (VSK)-Combined Radiometer and Photometer for Mars (KRFM)-Imaging Spectrometer for Mars (ISM) on board the USSR Phobos 2 spacecraft) spectra by Murchie and Erard and the IRTF (NASA Infrared Telescope Facility, Hawaii, USA) spectra published by Rivkin et al. The OSIRIS data allow the characterization of an area of Phobos covering from 86.°8 N to 90° S in latitude and from 126° W to 286° W in longitude. This corresponds chiefly to the trailing hemisphere, but with a small sampling of the leading hemisphere as well. We compared the OSIRIS results with the Trojan D-type asteroid 624 Hektor and show that the overall slope and curvature of the two bodies over the common wavelength range are very similar. This favors Phobos being a captured D-type asteroid as previously suggested. We modeled the OSIRIS data using two models, the first one with a composition that includes organic carbonaceous material, serpentine, olivine, and basalt glass, and the second one consisting of Tagish Lake meteorite and magnesium-rich pyroxene glass. The results of these models were extended to longer wavelengths to compare the VSK-KRFM-ISM and IRTF data. The overall shape of the second model spectrum between 0.25 and 4.0 μm shows curvature and an albedo level that match both the OSIRIS and Murchie and Erard data and the Rivkin et al. data much better than the first model. The large interval fit is encouraging and adds weight to this model, making it our most promising fit for Phobos. Since Tagish Lake is commonly used as a spectral analog for D-type asteroids, this provides additional support for compositional similarities between Phobos and D-type asteroids.

79 ASTRONOMY AND ASTROPHYSICS↗

Memprot: a program to model the detergent corona around a membrane protein based on SEC–SAXS data

Systematic SAXS simulations have been analysed over a wide range of parameters in order to better understand the detergent corona around a membrane protein. The application of small-angle X-ray scattering (SAXS) to structural investigations of transmembrane proteins in detergent solution has been hampered by two main inherent hurdles. On the one hand, the formation of a detergent corona around the hydrophobic region of the protein strongly modifies the scattering curve of the protein. On the other hand, free micelles of detergent without a precisely known concentration coexist with the protein–detergent complex in solution, therefore adding an uncontrolled signal. To gain robust structural information on such systems from SAXS data, in previous work, advantage was taken of the online combination of size-exclusion chromatography (SEC) and SAXS, and the detergent corona around aquaporin-0, a membrane protein of known structure, could be modelled. A precise geometrical model of the corona, shaped as an elliptical torus, was determined. Here, in order to better understand the correlations between the corona model parameters and to discuss the uniqueness of the model, this work was revisited by analyzing systematic SAXS simulations over a wide range of parameters of the torus.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗