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At least 667 records · Page 37

Improved Treatment of 1–4 Interactions in Force Fields for Molecular Dynamics Simulations

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled nonbonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries and creates an interdependence between dihedral terms and nonbonded interactions, complicating parametrization and reducing transferability. Here, in this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled nonbonded interactions altogether. Furthermore, by leveraging the automated parametrization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining subkcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent ϕ,ψ surfaces of alanine dipeptide.

Abdullah, Aalim S. [University of California, Berk↗

Optimization of Stabilization Modes of Optical Frequency Standards Based on the Saturated Absorption Resonance

A theoretical study is carried out within the framework of density matrix formalism of the error signal slope for frequency standards based on the resonance of saturated absorption excited in the field of two counterwaves. Two schemes of error-signal formation are considered: in the first case, the frequency of only the test field is modulated, and, in the second case, the frequency modulation of both waves is carried out. On the basis of the calculations, the optimal parameters of harmonic modulation are determined, at which the slope has the maximum value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Localization of Virtual Objects in the Near Visual Field (Operator Interaction with Simple Virtual Objects)

Errors in the localization of nearby virtual objects presented via see-through, helmet mounted displays are examined as a function of viewing conditions and scene content in four experiments using a total of 38 subjects. Monocular, biocular or stereoscopic presentation of the virtual objects, accommodation (required focus), subjects' age, and the position of physical surfaces are examined. Nearby physical surfaces are found to introduce localization errors that differ depending upon the other experimental factors. These errors apparently arise from the occlusion of the physical background by the optically superimposed virtual objects. But they are modified by subjects' accommodative competence and specific viewing conditions. The apparent physical size and transparency of the virtual objects and physical surfaces respectively are influenced by their relative position when superimposed. The design implications of the findings are discussed in a concluding section.

Ellis, Stephen R.↗

Algorithm to calculate off-plane magnetic field from an on-plane field map

An algorithm is presented to calculate the field components [B x (x,y,z), B y (x,y,z), B z (x,y,z)] of the magnetic field at a point (x,y,z) in space, from the knowledge of the components [B x (x,y = 0,z), B y (x,y = 0,z), B z (x,y = 0,z)] on a ”reference plane”, which is normal to the y-axis at y=0. The algorithm, which is a general one and is not restricted to fields with mid-plane symmetry is based on the Taylor series expansion of the magnetic field components at any point in space in terms of the distance (y) of the point from the reference plane. The coefficients of the Taylor series expansion are expressed in terms of the on-plane field components and their partial derivatives with respect to spatial coordinates (x,z). The field components are usually generated from magnetic field measurements on a rectangular grid on the plane. The required partial derivatives of the field components on the plane can be computed with two methods; numerically, or by fitting a polynomial function to the experimentally measured values of the field components and subsequently take the required partial derivatives of the polynomial function. Each of these two method which calculates the partial derivatives of the field components on the plane, is applied to calculate the off-plane field components of the magnetic field generated by a modified Halbach magnet [1] of inner radius of 4.4 cm and it is found that each method provides accurate results with a relative error <1% deviation from the ”ideal” fields if the y distance of the point from the reference plane is smaller than 2 cm. This algorithm is part of the RAYTRACE computer code [2] and has been applied [3] on a dipole magnet with median plane symmetry.

43 PARTICLE ACCELERATORS↗

Atmospheric drag perturbations on the Mars Observer Orbiter

The nominal launch date of the Mars Observer spacecraft is 09 - 16 - 02, with Mars encounter on 08 - 19 - 93 and the mapping orbit established on 12 - 06 - 93. Because this orbit is nearly circular at low altitude (361 km), both gravity and atmospheric drag will dominate the orbital evolution and are also the major error sources. This paper provides: (1) a summary of atmospheric density and errors for the Mars Observer orbit and time frame, (2) an assessment of spacecraft-position errors using current density estimates, and (3) an estimate of atmospheric density modeling improvement directly from the Doppler data acquired during flight operations. With an improved gravity field model, reconstructed spacecraft-position errors are at the level of 0.5 km (1sigma). However, when predicting the spacecraft's position over 14 days, the density error (at the 90-percent confidence level) dominates, yielding a down-track error of almost 70 km. By modeling the mean atmospheric density, this error can be reduced by at least a factor of two.

Esposito, P. B.↗

Comparison of Full-Field and Integrated CFD Convergence Based on Richardson Extrapolation

This work investigated the usefulness of Richardson extrapolation--based discretization error estimates across all points in a solution field to produce a spatial convergence field for a computational fluid dynamics (CFD) simulation. The presented work used previously developed methods for Richardson extrapolation to compute the convergence orders of a CFD simulation at all points of the base (coarsest) mesh solution. Three test cases of increasing complexity were considered: Poiseuille flow, incompressible flow around a sharp corner, and transonic flow over an RAE 2822 airfoil. These test cases highlighted the potential of the proposed method to identify error sources and their relation to the model system-response-quantity convergence orders. However, these test cases also revealed the immaturity of the proposed method stemming from the unreliability of computing observed convergence orders at single points. Nonetheless, the test cases highlighted that the observed convergence orders allow for a more accurate diagnosis of constructive and destructive error transport than mesh pair error estimates. In the long run, the proposed method can be a tool for developing efficient and advanced error management strategies like adaptive mesh refinement.

Weinmeister, Justin↗

A high-precision miniaturized rotating coil transducer for magnetic measurements

A miniaturized Printed Circuit Board (PCB) sensing coil, jointly developed by CERN and Fermilab for measuring the field of small-gap (less than 10 mm) accelerator magnets, is illustrated. A sensing coil array, with a scheme for compensating the main field when measuring the harmonic error components, hosted on a synthetic sapphire-based transducer, is presented. Key innovating features are (i) very-small size, both for the sensing coil array (thickness of 1.380 mm) and for the transducer (overall diameter of 7.350 mm), (ii) metrological performance, namely accuracy (more than five times better than state of the art), and 1-sigma repeatability (ten times better on harmonics with amplitude less than 100 ppm), and (iii) manufacturing technology of both the coil array (13 double layers aligned within 10 μm), and the sapphire support (concentricity, the most important uncertainty source for rotating coils, 3 μm of uncertainty, namely one order of magnitude better than fiberglass support). After stating the measurement problem, the design of the transducer and a case study of a two-layer PCB sensor array are also illustrated. Then, the prototyping and quality control of both the sensor and the transducer are discussed. Furthermore, the calibration and the results obtained with a prototype setup at Fermilab are presented. Finally, in the appendix, the theory of the rotating coil, the sensor geometry, and the harmonic compensation are briefly reviewed for the reader easiness.

06.20.fb/calibration↗

Enhancement of flow measurements using fluid-dynamic constraints

Novel experimental modalities acquire spatially resolved velocity measurements for steady state and transient flows which are of interest for engineering and biological applications. One of the drawbacks of such high resolution velocity data is their susceptibility to measurement errors. In this paper, we propose a novel filtering strategy that allows enhancement of the noisy measurements to obtain reconstruction of smooth divergence free velocity and corresponding pressure fields which together approximately comply to a prescribed flow model. The main step in our approach consists of the appropriate use of the velocity measurements in the design of a linearized flow model which can be shown to be well-posed and consistent with the true velocity and pressure fields up to measurement and modeling errors. The reconstruction procedure is then formulated as an optimal control problem for this linearized flow model. The resulting filter has analyzable smoothing and approximation properties. We briefly discuss the discretization of the approach by finite element methods and comment on the efficient solution by iterative methods. The capability of the proposed filter to significantly reduce data noise is demonstrated by numerical tests including the application to experimental data. In addition, we compare with other methods like smoothing and solenoidal filtering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of low-frequency ambient magnetic fields on the control unit and RF head of a commercial SQUID magnetometer

The control unit and RF head of the SHE model 330XRFSQUID system are shown to be sensitive to ambient ac magnetic fields below 1 HZ, which cause the appearance of false signals corresponding to a magnetometer signal of 0.000001 phi(0) per gauss of field applied. The control unit shows a sensitivity that is linear with frequency, suggesting that the signal is generated by Faraday induction. In contrast, the RF head response is independent of frequency and shows a strong second-harmonic coversion. This response may be due to the magnetic field sensitivity of the ferrite core inductor in the tuned amplifier of the RF head. These signals induced by ambient fields are a potential source of error in Stanford's Relativity Gyroscope experiment, which uses SQUID's on board a rolling satellite as part of the gyroscope readout system. The extent of the magnetic field sensitivity in these components necessitates the use of additional magnetic shielding aboard the satellite.

Marcus, C. M.↗

The mean magnetic field of the sun - Observations at Stanford

A solar telescope has been built to study the organization and evolution of large-scale solar magnetic fields and velocities. The observations are made using a Babcock-type magnetograph connected to a 22.9-m vertical Littrow spectrograph. Sun-as-a-star integrated-light measurements of the mean solar magnetic field have been made daily since May 1975. The typical mean-field magnitude has been about 0.15 G, with a typical measurement error of less than 0.05 G. The mean-field polarity pattern is essentially identical to the interplanetary-magnetic-field sector structure (seen near earth with a four-day lag). The differences in the observed structures can be understood in terms of a 'warped current sheet' model.

Scherrer, P. H.↗

Geomagnetic model investigations for 1980 - 1989: A model for strategic defense initiative particle beam experiments and a study in the effects of data types and observatory bias solutions

Two suites of geomagnetic field models were generated at the request of Los Alamos National Lab. concerning Strategic Defense Initiative (SDI) research. The first is a progression of five models incorporating MAGSAT data and data from a sequence of batches as a priori information. The batch sequence is: post 1979.5 observatory data, post 1980 land survey and selected aeromagnetic and marine survey data, a special White Sands (NM) area survey by Project Magnet with some additional post 1980 marine survey data, and finally DE-2 satellite data. These models are of 13th deg and order in their main field terms, and deg and order 10 in their first derivative temporal terms. The second suite consists of four models based solely upon post 1983.5 observatory and survey data. They are of deg and order 10 in main field and 8 in a first deg Taylor series. A comprehensive error analysis was applied to both series, which accounted for error sources such as the truncated core and crustal fields, and the neglected Sq and low deg crustal fields. Comparison of the power spectrum of the MGST (10/81) model with those of this series show good agreement.

Langel, Robert A.↗

ATTENUATION OF CORONAL MAGNETIC FIELDS IN SOLAR MICROWAVE BURSTS

Based on the observed data by the Nobeyama Radio Observatory and the nonthermal gyrosynchrotron theory, the calculated magnetic field in a loop-like radio source of the 2001 October 23 flare attenuates from hundreds to tens of Gauss, except in the region with very weak magnetic fields. Meanwhile, the viewing angle between the magnetic field and line of sight has a similar attenuation from tens to around ten degrees, implying that the transverse magnetic component attenuates much faster than the longitudinal one. All of these results can be understood by the magnetic energy release process in solar flares. Moreover, the column density of nonthermal electrons decreases from 10{sup 9−10} to 10{sup 7−8} cm{sup −2} during the flare, except in the region with very weak magnetic fields, where its value is larger than that with strong magnetic fields due to the mirroring effect. The calculated error and harmonic number of gyrofrequency better suit the region with strong magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-E-T-220: Computational Accuracy of Adaptive Convolution (AC) and Collapsed Cone Convolution (CCC) Algorithms in the Presence of Air Gaps

Purpose: To compare the percentage depth dose (PDD) computational accuracy of Adaptive Convolution (AC) and Collapsed Cone Convolution (CCC) algorithms in the presence of air gaps. Methods: A 30×30×30 cm{sup 3} solid water phantom with two 5cm air gaps was scanned with a CT simulator unit and exported into the Phillips Pinnacle™ treatment planning system. PDDs were computed using the AC and CCC algorithms. Photon energy of 6 MV was used with field sizes of 3×3 cm{sup 2}, 5×5 cm{sup 2}, 10×10 cm{sup 2}, 15×15 cm{sup 2}, and 20×20 cm{sup 2}. Ionization chamber readings were taken at different depths in water for all the field sizes. The percentage differences in the PDDs were computed with normalization to the depth of maximum dose (dmax). The calculated PDDs were then compared with measured PDDs. Results: In the first buildup region, both algorithms overpredicted the dose for all field sizes and under-predicted for all other subsequent buildup regions. After dmax in the three water media, AC under-predicted the dose for field sizes 3×3 and 5×5 cm{sup 2} and overpredicted for larger field sizes, whereas CCC under-predicted for all field sizes. Upon traversing the first air gap, AC showed maximum differences of –3.9%, −1.4%, 2.0%, 2.5%, 2.9% and CCC had maximum differences of −3.9%, −3.0%,–3.1%, −2.7%, −1.8% for field sizes 3×3, 5×5, 10×10, 15×15, and 20×20 cm{sup 2} respectively. Conclusion: The effect of air gaps causes a significant difference in the PDDs computed by both the AC and CCC algorithms in secondary build-up regions. AC computed larger values for the PDDs except at smaller field sizes. For CCC, the size of the errors in prediction of the PDDs has an inverse relationship with respect to field size. These effects should be considered in treatment planning where significant air gaps are encountered.

60 APPLIED LIFE SCIENCES↗

Modification of a Successive Corrections Objective Analysis for Improved Derivative Calculations

The use of objectively analyzed fields of meteorological data for complex diagnostic studies and for the initialization of numerical prediction models places the requirements upon the objective method that derivatives of the gridded fields be accurate and free from interpolation error. A modification of an objective analysis developed by Barnes provides improvements in analyses of both the field and its derivatives. Theoretical comparisons, comparisons between analyses of analytical monochromatic waves, and comparisons between analyses of actual weather data are used to show the potential of the new method. The new method restores more of the amplitudes of desired wavelengths while simultaneously filtering more of the amplitudes of undesired wavelengths. These results also hold for the first and second derivatives calculated from the gridded fields. Greatest improvements were for the Laplacian of the height field; the new method reduced the variance of undesirable very short wavelengths by 72 pct. Other improvements were found in the divergence of the gridded wind field and near the boundaries of the field data.

Achtemeier, Gary L.↗

Development of combined function dipole-quadrupole PMQs magnets for NSLS-II upgrade

This paper focuses on the R&D performed for the development of permanent magnets-based dipoles-quadrupoles combined function magnets (PMQs) for the future NSLSII upgrade “complex bend” lattice (CB). This new lattice uses PMQs that provide both bending (dipole) and strong focusing (quadrupole) magnetic field on the electron beam. The permanent magnet (PM) technology is suitable for the high magnetic field strengths (0.5 T, 130 T/m) required for such combine function magnets. PM technology leads to a compact magnet design that is essential in realizing the complex bend lattice concept, as well as a passive magnet solution which does not require electrical power supply reducing power consumption by ~ 80% (from 1.7 MW to 0.3 MW for NSLS-II). Two PMQs magnets designs are under consideration: A hybrid design that use both PM and soft iron poles, and Halbach type that is a pure PM design. Both PMQs designs present challenges in achieving the specified magnetic field quality due to their higher sensitivity to errors (mechanical tolerances and PM properties). This paper presents cost-effective designs and prototypes results for hybrid and Halbach PMQs, addressing various technical challenges while meeting the field requirements of the complex bend lattice for the NSLS-II upgrade.

N'gotta, Patrick [Brookhaven]↗

Ultimate wind sensing capabilities of the jimsphere and other rising balloon systems

The error in the magnitude of the horizontal wind field as computed for balloons with linear and quadratic rise rates ascending through a light, moderate, or severe wind field is derived. The rise rate function of the Jimsphere is analyzed as a special case. Figures are presented of wind error versus altitude for each rise rate and wind field, assuming linear smoothing. The ultimate capability of rising balloon systems for measuring wind from the surface to 18 kilometers can be determined from the data and the wind accuracy can be computed by knowing only the rise rate behavior versus altitude. The radii of smooth and roughened spheres needed to achieve the desired rise rate at various altitudes are derived. The radii for smooth and roughened balloons for tow-meter-per-second to 20-meter-per-second rise rates at 10 and 14 km altitudes, and the wind-following capability for each are tabulated.

Luers, J. K.↗

Analysis of the shifted boundary method for the Stokes problem

The analysis of stability and accuracy of the shifted boundary method is developed for the Stokes flow equations. The key feature of the shifted boundary method, an embedded finite element method, is the shifting of the location where boundary conditions are applied from the true to a surrogate boundary, and an appropriate modification (shifting) of the value of the boundary conditions. An inf–sup condition is proved for the variational formulation associated to the shifted boundary method and we derive, by way of Strang’s second lemma, an optimal error estimate in the natural SBM norm. Here we also derive an L 2 -error estimate for the velocity field, by means of an extension of the Aubin–Nitsche approach to embedded, non-consistent, mixed finite element methods.

97 MATHEMATICS AND COMPUTING↗

Component-wise reduced order model lattice-type structure design

Lattice-type structures can provide a combination of stiffness with light weight that is desirable in a variety of applications. Design optimization of these structures must rely on approximations of the governing physics to render solution of a mathematical model feasible. In this paper, we propose a topology optimization (TO) formulation that approximates the governing physics using component-wise reduced order modeling as introduced in Huynh et al. (2013); Eftang and Patera (2013), which can reduce solution time by multiple orders of magnitude over a full-order finite element model while providing a relative error in the solution of 1%. In addition, the offline training data set from such component-wise models is reusable, allowing its application to many design problems for only the cost of a single offline training phase, and the component-wise method is nearly embarrassingly parallel. We also show how the parameterization chosen in our optimization allows a simplification of the component-wise reduced order model (CWROM) not noted in previous literature, for further speedup of the optimization process. Furthermore, the sensitivity of the compliance with respect to the particular parameterization is derived solely at the component level. In numerical examples, we demonstrate a 1000x speedup over a full-order FEM model with relative error of 1% and show minimum compliance designs for two different cantilever beam examples, one smaller and one larger. Finally, error bounds for the displacement field, compliance, and compliance sensitivity of the CWROM are derived.

97 MATHEMATICS AND COMPUTING↗