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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.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Robust contour decomposition using a constant curvature criterion

The problem of decomposing an extended boundary or contour into simple primitives is addressed with particular emphasis on Laplacian-of-Gaussian (LoG) zero-crossing contours. A technique is introduced for partitioning such contours into constant curvature segments. A nonlinear `blip' filter matched to the impairment signature of the curvature computation process, an overlapped voting scheme, and a sequential contiguous segment extraction mechanism are used. This technique is insensitive to reasonable changes in algorithm parameters and robust to noise and minor viewpoint-induced distortions in the contour shape, such as those encountered between stereo image pairs. The results vary smoothly with the data, and local perturbations induce only local changes in the result. Robustness and insensitivity are experimentally verified.

Wuescher, Daniel M.↗
NASA NTRS1996

Is the Non-Dipole Magnetic Field Random?

Statistical modelling of the Earth's magnetic field B has a long history. In particular, the spherical harmonic coefficients of scalar fields derived from B can be treated as Gaussian random variables. In this paper, we give examples of highly organized fields whose spherical harmonic coefficients pass tests for independent Gaussian random variables. The fact that coefficients at some depth may be usefully summarized as independent samples from a normal distribution need not imply that there really is some physical, random process at that depth. In fact, the field can be extremely structured and still be regarded for some purposes as random. In this paper, we examined the radial magnetic field B(sub r) produced by the core, but the results apply to any scalar field on the core-mantle boundary (CMB) which determines B outside the CMB.

Walker, Andrew D.↗
NASA NTRS2010

Energy Measurement Studies for CO2 Measurement with a Coherent Doppler Lidar System

The accurate measurement of energy in the application of lidar system for CO2 measurement is critical. Different techniques of energy estimation in the online and offline pulses are investigated for post processing of lidar returns. The cornerstone of the techniques is the accurate estimation of the spectrum of lidar signal and background noise. Since the background noise is not the ideal white Gaussian noise, simple average level estimation of noise level is not well fit in the energy estimation of lidar signal and noise. A brief review of the methods is presented in this paper.

Beyon, Jeffrey Y.↗
NASA NTRS2019

Extended Line Spread Function of TES Microcalorimeters with Au/Bi Absorbers

Microcalorimeters have the potential to provide line shapes well-described by a single Gaussian broadening term of few-eV width. This attribute makes the detectors especially well suited for x-ray astrophysics observations; however, low-level non-Gaussian broadening terms are expected and must be characterized. These terms depend on the composition of the x-ray absorber, the detailed x-ray absorption physics, the device thermalization processes, and the incident x-ray energy. Here we present the first measurements targeted at understanding the extended line-spread function (LSF) of x-ray microcalorimeter pixels under development for the X-ray Integral Field Unit (XIFU) on the Athena X-ray Observatory. These pixels are comprised of Mo/Au transition-edge sensors (TESs) with overhanging electroplated Au/Bi absorbers. We measured the line shapes using monochromatic x-ray sources with < 1 eV width at several x-ray energies (0.85, 0.93, 1.25, 1.5, 5.4, and 8.0 keV) across the instrument bandpass (0.3-12 keV) and modeled the line profiles. These results are compared to the extended LSF of the Hitomi microcalorimeter pixels that used HgTe absorbers.

Superconducting devices↗
DOE OSTI2025

Investigation of post-breakup Coulomb acceleration using a trajectory model

Intermediate mass fragments ejected during the deexcitation of excited projectilelike fragments may promptly decay following ejection; the daughter particles that are subsequently produced are subject to interactions with the residual nucleus that affect final-state observables, a process herein referred to as post-breakup Coulomb acceleration. A simple classical Coulomb interaction model was used to study modification of 8 Be (2 + ), 5 Li (3/2 – ), 7 Li (7/2 – ), 7 Be (7/2 – ), and states in 12 B emitted following heavy-ion collisions of 28 Si + 12 C at 35 MeV/nucleon. Here, in contrast to previous work studying 8 Be (2 + ), excellent agreement between simulation and experiment was obtained using only Coulomb forces when either a Lorentzian or R-matrix line shape was used to describe the initial relative energy rather than a Gaussian. In consideration of the obtained results, improvements to the model and evaluation of experimental data are discussed as future directions, but it was concluded that the effects observed in the present data can be accurately described using only elements of classical mechanics and that the process is largely understood for a wide range of state lifetimes and mass and charge (a)symmetries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Analysis of the EMCCD point-source response using x-rays

Electron Multiplying Charge Coupled Devices, EMCCD are used as x-ray detectors. The NSLS-II Soft Inelastic x-ray Scattering (SIX) beam line has two EMCCDs for x-ray detection in the spectrometer arm. The spectrometer with high resolving power disperses x-rays vertically. The x-ray vertical position on the sensor plane is related to its energy. This allows for very accurate x-ray energy measurements through x-ray coordinates. X-rays interact with silicon and create a number of electron-hole pairs proportional to the x-ray energy. Electrons drift and diffuse toward pixel gates and are collected there. The diffused electrons form a charge cloud distributed over several neighboring pixels. This charge sharing enables coordinate measurements with accuracy better than the pixel pitch. The charge distribution shape has to be taken into account to achieve ultimate accuracy in coordinate measurements. In this paper, we present a method of the charge distribution shape analysis and demonstrate its applications. The drift and diffusion of electrons ftom the point of generation to pixel gates results in the bell-shaped electron cloud usually approximated by Gaussian shape. The number of electrons collected under a pixel is proportional to the shape function integral. These electron packets get transferred to the sense node of the output amplifier. The transfer process could introduce distortions to the original charge distribution. For example, during transfers, electrons in the packet could be exposed to traps if they are present in the sensor. The trapping and later the release processes distort the apparent shape of the charge distribution. Therefore, deviations of the charge distribution shape ftom the originally symmetrical form can indicate the presence of trap centers in the sensor and can be used for sensor diagnostics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

GLEAM: Galaxy Line Emission & Absorption Modeling

We present Galaxy Line Emission & Absorption Modeling (gleam), a Python tool for fitting Gaussian models to emission and absorption lines in large samples of 1D extragalactic spectra. gleam is tailored to work well in batch mode without much human interaction. With gleam, users can uniformly process a variety of spectra, including galaxies and active galactic nuclei, in a wide range of instrument setups and signal-to-noise regimes. gleam also takes advantage of multiprocessing capabilities to process spectra in parallel. With the goal of enabling reproducible workflows for its users, gleam employs a small number of input files, including a central, user-friendly configuration in which fitting constraints can be defined for groups of spectra and overrides can be specified for edge cases. For each spectrum, gleam produces a table containing measurements and error bars for the detected spectral lines and continuum and upper limits for nondetections. For visual inspection and publishing, gleam can also produce plots of the data with fitted lines overlaid. In the present paper, we describe gleam’s main features, the necessary inputs, expected outputs, and some example applications, including thorough tests on a large sample of optical/infrared multi-object spectroscopic observations and integral field spectroscopic data. gleam is developed as an open-source project hosted at https://github.com/multiwavelength/gleam and welcomes community contributions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Baseband pulse shaping techniques for nonlinearly amplified pi/4-QPSK and QAM systems

A new generation of multi-stage pi/4-shifted QPSK and of superposed quadrature-amplitude-modulated (SQAM) modulators-coherent demodulators (modems) and of continuous phase modulated (CPM)-gaussian premodulation filtered minimum-shift-keying (MGMSK) systems is proposed and studied. These modems will lead to bandwidth and power efficient satellite communications systems designs. As an illustrative application, a baseband processing technique pi/4-controlled transition PSK (pi/4-CTPSK) is described. To develop a cost and power efficient design strategy, we assume that nonlinear, fully saturated high power amplifiers (HPA) are utilized in the satellite earth station transmitter and in the satellite transponder. Modem structures which could lead to application specific integrated circuit (ASIC) satellite on-board processing universal modem applications are also considered. Multistate GMSK (i.e., MGMSK) signal generation methods by means of two or more RF combined nonlinearly amplified SQAM modems and by one multistate (in-phase and quadrature-baseband premodulation filtered-superposed) SQAM architecture and one RF nonlinear amplifier are studied. During the SQAM modem development phase we investigate the potential system advantages of the pi/4-shifted logic. The bandwidth efficiency of the proposed multistate GMSK and baseband filtered PAM-FM modulator (a new class in the CPM family) will be significantly higher than that of conventional G-MSK systems. To optimize the practical P(sub e) = f((E sub b)/(N sub o)) performance we consider improved coherent demodulation MGMSK structures such as deviated-frequency locking coherent demodulators. For relative low bit rate SATCOM applications, e.g., bit rates less than 300 kb/s, phase noise tracking cancellation (for fixed site earth station) and phase noise cancellation as well as Doppler compensation (for satellite to mobile earth station) applications may be required. We study digital channel sounding methods which could cancel the phase noise-caused degradations of CPM and GMSK modems.

Feher, Kamilo↗
DOE OSTI2016

Particle-image Velocimetry Sensitivity through Automatic Differentiation

A commonly encountered difficulty in modern experimental fluid dynamics experiments is the need for full-flow visualization and measurement; traditional techniques such as hot-wire probes and laser Doppler velocimetry cannot provide such information without difficult scanning procedures. Particle-image velocimetry (PIV) is a measurement technique which can overcome this spatial limitation to provide real-time three-dimensional fluid velocity vectors for an entire plane within the flow, as opposed to a single point that is provided by other measurement techniques. To accomplish this, a PIV system seeds the fluid flow with tracer particles; these must have nearly the same density as that of the fluid and a high drag coefficient to ensure that they follow the fluid flow without deviation. A laser is sent through optics to expand its beam into a sheet which illuminates the plane of interest in the fluid. The particles reflect more light than the fluid, and their image is recorded using a high speed camera. Due to limitations in bandwidth, video cannot be taken fast enough to be useful, and instead pairs of images are captured with a known separation in time. The illuminated particles will move between the two images taken by the camera, and their relative motion can be used to compute the fluid velocity at that point. When a single camera is used, only two-dimensional velocity vectors can be computed, but with the addition of another camera this can be improved to full three-dimensional vectors. The flow's time evolution can be measured by taking series of image pairs and processing each pair to get the velocity field at the time between each image pair. Only the two-dimensional version will be considered in this work. To compute the velocity vectors of the flow, the images are broken up into interrogation regions, usually in a uniform grid. In the most basic PIV algorithm, corresponding regions in the image pairs are cross-correlated to compute the most likely displacement from one image to the next. This is used since the cross correlation will achieve a maximum value when the two interrogation regions line up the best. The location of the peak in the correlation map and scaling information for the optical setup is used to compute the particle displacement from one image to the next. This process is similar to holding two semi-transparent images and moving one until they match as well as possible. Sub-pixel displacements between images can be obtained by fitting a Gaussian function to the correlation peak. Knowing the displacement vector for each set of interrogation regions in the image pair, it is a simple matter to divide by the time gap between the two images to compute the fluid velocity at the point in time and space. Since there are many interrogation regions in each image pair, the velocity field for a sheet is sampled according to the arrangement of the interrogation regions. The sensitivity of the final computed vector to the input images is difficult to compute, and has led most considerations of uncertainty in the PIV field to apply Monte Carlo methods and correlations to quantify the systematic and random errors which result from application of various PIV algorithms. In this work, automatic differentiation (AD) has been used to trace the dependence of velocity vectors computed using the correlation-peak PIV algorithm back to the input values given to an artificial image generator. These initial results form the foundation for continued work in the application of AD to algorithms in PIV. They demonstrate that AD methods can be successfully applied to PIV algorithms without undue complexity. The derivatives of each individual vector with regard to the coefficients of the velocity field used to create the artificial images can be computed and the statistics of them considered collectively, or correlated between each other to quantify the effectiveness of a PIV algorithm. With the initial implementation complete, adding extra algorithms is relatively simple and considerable data can be generated for analysis. It is hoped that application of these methods can lead to improved PIV algorithms which demonstrate better sensitivity to small variations in particle displacement. While these methods can be used as an analysis tool for refinement of new algorithms, computation of actual resultant vector sensitivities to input images' individual pixels is the next logical step of this work. Such information will be analyzed with experimental data to produce a better understanding of how output vectors' uncertainty relates to the actual image pairs, and lead to automatic bad vector removal. (authors)

42 ENGINEERING↗
DOE OSTI2015

Complex network approach to fractional time series

In order to extract correlation information inherited in stochastic time series, the visibility graph algorithm has been recently proposed, by which a time series can be mapped onto a complex network. We demonstrate that the visibility algorithm is not an appropriate one to study the correlation aspects of a time series. We then employ the horizontal visibility algorithm, as a much simpler one, to map fractional processes onto complex networks. The degree distributions are shown to have parabolic exponential forms with Hurst dependent fitting parameter. Further, we take into account other topological properties such as maximum eigenvalue of the adjacency matrix and the degree assortativity, and show that such topological quantities can also be used to predict the Hurst exponent, with an exception for anti-persistent fractional Gaussian noises. To solve this problem, we take into account the Spearman correlation coefficient between nodes' degrees and their corresponding data values in the original time series.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Divide and conquer: separating the two probabilities in seismic phase picking

There are two fundamental probabilities in the seismic phase picking process—the probability of the existence of a seismic phase (detection probability) and the probability associated with the phase arrival time estimation (timing probability). The nearly ubiquitous approach in developing deep learning phase picking models is to use a kernel, such as a truncated Gaussian, to mask the labelled phase arrival time and train a segmentation model. Once a model is trained, the times of the peaks in the output are taken as phase arrival times (picks), and the height of the peaks are taken as ‘probability’ of the picks. Here, we show that this ‘probability’ represents neither the detection nor the timing probability because this approach forces the output to follow the shape of the kernel. We introduce an approach using two models to estimate these two distinct probabilities. We use a binary classifier with a calibrated confidence to address the detection probability and a multiclass classifier to obtain a probability mass function to address the timing probability. This new approach can make the deep learning-based phase picking process more interpretable and provide options to logically control seismic monitoring workflows.

58 GEOSCIENCES↗
NASA NTRS2003

Photonic Interrogation and Control of Nano Processes

My research activities for the summer of 2003 consisted of two projects: One project was concerned with determining a method for predicting the static and dynamic assembly properties of nano-structures using laser tweezers. The other project was to investigate the generation of Laguerre-Gaussian modes using a spatial light modulator incorporated into an optical tweezers system. Concerning the first project, I initially pursued the approach suggested by my NASA colleague Dr. Art Decker. This approach involved mimicking the model of the structure of atomic nucleus for the assembly of 1 to 100 atoms using allowed quadruple transitions induced by orbital angular momentums of a Laguerre- Gaussian (Doughnut) laser mode. After realizing the inaptness of the nuclear model with the nanostructure model as far as the binding forces and transitions were concerned, I focused on using quantum dot modei. This model was not attuned also for the host lattice influences the electronic structure of the quantum dot. Thus one other option that I decided to pursue was the approach of molecular quantum mechanics. In this approach the nanostructure is treated as a large (10-100 nm) molecule constructed from single element or multi-elements. Subsequent to consultation with Dr. Fred Morales, a chemical engineer at NASA GRC, and Dr. David Ball, a computational chemist at Cleveland State University, I acquired a molecular-quantum computation software, Hyperchem 7.0. This software allows simulation of different molecular structures as far as their static and dynamic behaviors are concerned. The time that I spent on this project was about eight weeks. Once this suitable approach was identified, I realized the need to collaborate with a computational quantum chemist to pursue searching for stable nanostructures in the range of 10-100 nm that we can be assembled using laser tweezers. The second project was about generating laser tweezers that possess orbital angular momentum. As shown, we were able to generate laser tweezers modes of different orbital angular momentum using a spatial light modulator incorporated into a laser tweezers system. The motivation for investigating these types of modes stems from being able to spin particles at high speeds and also to orient two particles in separate traps and then join them together. Also, there has been recent intense interest on fundamental physics research on orbital angular momentum of light. The fact that circularly polarized light may have associated with it angular momentum that relates to the spin of individual photons (spin 0 for the plane polarized light, spin +1 for the right-circularly polarized light and spin -1 for the left-circularly polarized light) was first demonstrated by Beth in 1936. Orbital angular momentum is, however, distinct from spin in that the spin angular momentum of light is intrinsically linked to the behavior of the electric field in the light whereas orbital angular momentum is a consequence of inclined wavefronts. In 1992 L. Allen, et al showed that the Laguerre-Gaussian (LG) modes could possess well-defined orbital angular momentum that can exceed 1 planck's constant, i.e. l plancks constant per photon, where l is the azimuthal index of the mode.

Jassemnejad, Baha↗
DOE OSTI2024

The Nonradiative Properties of Self–Trapped Holes in Ultra–Wide Bandgap Gallium Oxide Film

The photoluminescence (PL) of self-trapped holes (STH) in ultra-wide bandgap β-Ga 2 O 3 is commonly its most dominant light emission and is an inherent property. Thus, gaining knowledge of the crystal dynamics that impact the PL properties is vital to sensor and other technologies. The PL, Raman-phonons, and their interactions are studied at an extreme temperature range of 77–622 K. The PL is studied up to the bandgap value of ≈5 eV. It is found that the high-energy Raman modes provide a major route to the nonradiative process of the PL via STH–phonon interaction with an activation energy of 72 meV. This dynamic is modeled with the configurational coordinate scheme at the strong phonon coupling limit. The exceptionally broad Gaussian PL linewidth manifests this coupling. The weak temperature response of the PL energy peak position indicates that the STH has characteristics of a deep-level defect. This contrasts with the large redshift of ≈220 meV of the optical gap of the film, ascertained from transmission. Unlike the temperature response of the high-energy phonons, the behavior of the low-energy phonons is found to follow the Bose–Einstein population increase, indicating no strong interaction with the STH.

Raman↗
DOE OSTI2018

Dynamics of Phospholipid Membranes beyond Thermal Undulations

Here, we investigated the molecular dynamics of unilamellar liposomes by neutron spin echo spectroscopy. We report the first experimental evidence of a short-range motion at the length scale of the size of the headgroup of a lipid. The associated mean squared displacement shows a t 0.26 dependence in the pico- to nanosecond region that indicates another process beyond the predictions of the Zilman–Granek (ZG) model (t 0.66 ) and translational diffusion (t 1 ). A comparison with theory shows that the observed low exponent is associated with a non-Gaussian transient trapping of lipid molecules in a local area and supports the continuous time random walk model. The analysis of the mean squared displacement leads to the important conclusion that the friction at the interface between water and liposomes plays a minor role. Center of mass diffusion of liposomes and transient trapping of lipids define the range in which the ZG model can be applied to analyze membrane fluctuations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Radiation of charged particle bunches in corrugated waveguides with small period

Bunch radiation in periodical waveguides was mainly analyzed for situations when wavelengths are comparable to the structure period (Smith-Purcell emission). However, it is also interesting to study long wave radiation with wavelengths which are much greater than the structure period. In this paper, the electromagnetic field is analyzed using the method of equivalent boundary conditions. According to this approach, the exact boundary conditions on the complex periodic surface are replaced with certain equivalent conditions which must be fulfilled on the smooth surface. We consider a vacuum circular waveguide with a corrugated conductive wall (corrugation has rectangular form). The charge moves along the waveguide axis. The period and the depth of corrugation are much less than the waveguide radius and wavelengths under consideration. Expressions for the full field components and the wave field components are obtained. It is established that radiation consists of the only one TM waveguide mode which is excited if the charge velocity is more than certain limit value. Dependencies of the frequency and amplitude of the mode on the charge velocity and parameters of corrugation are analyzed. It is demonstrated that typical amplitude of waveguide mode from the ultra relativistic bunch has the same order as one in the ordinary regular waveguides with dielectric filling. In order to verify the method applied in this work we have simulated the electromagnetic field using the CST Particle Studio. For this purpose, we have considered the charged particle bunch with negligible thickness and Gaussian longitudinal distribution. It has been shown that the coincidence between theoretical and simulated results is good. This fact confirms that the theory based on the equivalent boundary conditions adequately describe the radiation process in the situation under consideration. The obtained results can be useful for development of methods of the electromagnetic radiation generation and technique of the wakefield acceleration of charged particles.

Cherenkov and transition radiation↗
DOE OSTI2014

SU-E-J-224: Multimodality Segmentation of Head and Neck Tumors

Purpose: Develop an algorithm that is able to automatically segment tumor volume in Head and Neck cancer by integrating information from CT, PET and MR imaging simultaneously. Methods: Twenty three patients that were recruited under an adaptive radiotherapy protocol had MR, CT and PET/CT scans within 2 months prior to start of radiotherapy. The patients had unresectable disease and were treated either with chemoradiotherapy or radiation therapy alone. Using the Velocity software, the PET/CT and MR (T1 weighted+contrast) scans were registered to the planning CT using deformable and rigid registration respectively. The PET and MR images were then resampled according to the registration to match the planning CT. The resampled images, together with the planning CT, were fed into a multi-channel segmentation algorithm, which is based on Gaussian mixture models and solved with the expectation-maximization algorithm and Markov random fields. A rectangular region of interest (ROI) was manually placed to identify the tumor area and facilitate the segmentation process. The auto-segmented tumor contours were compared with the gross tumor volume (GTV) manually defined by the physician. The volume difference and Dice similarity coefficient (DSC) between the manual and autosegmented GTV contours were calculated as the quantitative evaluation metrics. Results: The multimodality segmentation algorithm was applied to all 23 patients. The volumes of the auto-segmented GTV ranged from 18.4cc to 32.8cc. The average (range) volume difference between the manual and auto-segmented GTV was −42% (−32.8%–63.8%). The average DSC value was 0.62, ranging from 0.39 to 0.78. Conclusion: An algorithm for the automated definition of tumor volume using multiple imaging modalities simultaneously was successfully developed and implemented for Head and Neck cancer. This development along with more accurate registration algorithms can aid physicians in the efforts to interpret the multitude of imaging information available in radiotherapy today. This project was supported by a grant by Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Alpha Transport in COG

The following outlines how alpha transport is currently implemented in COG. Alpha transport is handled as a two step process … Step 1: CSDA. Using data and coding borrowed from the AlfaMC code [1], a Continuous Slowing Down Approximation for alphas has been implemented in COG. Following the guide of the AlfaMC code, Gaussian or Landau distributed energy straggling is performed, and a simple Fermi small-angle multiple scattering model is adopted. Since for the energy range under consideration (~1 to 20 MeV), the mean free path for nuclear interactions (e.g., (alpha,neutron), (alpha,gamma), etc.) is very much greater than the range of the alpha, the CSDA approach alone is used to track the alpha. That is nuclear interactions are ignored in this step. Step 2: Nuclear interactions. A fraction (see below) of the CSDA steps are sampled for nuclear reactions – that is, for each step if a random number is less than the fraction, then nuclear reactions are included and any properly weighted secondaries are produced and followed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Multiscale geometric modeling of macromolecules I: Cartesian representation

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace–Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

97 MATHEMATICS AND COMPUTING↗