Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases

NASA Technical Reports Server (NTRS)

Chiu, Y. T.; Hilton, H. H.

1977-01-01

Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.

Interaction between Stray Electrostatic Fields and a Charged Free-Falling Test Mass

NASA Astrophysics Data System (ADS)

Antonucci, F.; Cavalleri, A.; Dolesi, R.; Hueller, M.; Nicolodi, D.; Tu, H. B.; Vitale, S.; Weber, W. J.

2012-05-01

We present an experimental analysis of force noise caused by stray electrostatic fields acting on a charged test mass inside a conducting enclosure, a key problem for precise gravitational experiments. Measurement of the average field that couples to the test mass charge, and its fluctuations, is performed with two independent torsion pendulum techniques, including direct measurement of the forces caused by a change in electrostatic charge. We analyze the problem with an improved electrostatic model that, coupled with the experimental data, also indicates how to correctly measure and null the stray field that interacts with the test mass charge. Our measurements allow a conservative upper limit on acceleration noise, of 2(fm/s2)/Hz1/2 for frequencies above 0.1 mHz, for the interaction between stray fields and charge in the LISA gravitational wave mission.

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

PubMed Central

2017-01-01

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 kBT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 kBT with a calculation speed being potentially 1.0 × 104 times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor–liquid equilibrium data, instead of enthalpies of vaporization or densities. The RMSE of PAC-MAC is reduced to 0.099 kBT by optimizing 50 force field parameters. The resulting OPLS-PM force field has a comparable accuracy as the OPLS-AA force field in the calculation of mixing free energies using TI. PMID:28418655

Status of MSBS Study at NAL in 1995

NASA Technical Reports Server (NTRS)

Sawada, Hideo; Suenaga, Hisasi; Kunimasu, Tetuya; Kohno, Takashi

1996-01-01

Magnetic field intensity and currents passing through the coils of the National Aerospace Laboratory (NAL) 1O cm Magnetic Suspension and Balance System (MSBS) were measured while a cylindrical model was oscillated along x,y,z and also about y and z axes, respectively. The model was made of alnico 5 and was 8 mm in diameter and 60 mm long. Two kinds of tests were carried out. Amplitude of the oscillation was varied at a frequency of 10 Hz. Frequency was varied from 1 to 50 Hz in the other test. Results of the tests show that the relation between coil currents and magnetic force acting on the model is affected by frequency. They also show that the relation between measured magnetic field intensity and the force in vertical direction is independent of the frequency below 30 Hz. Using the measured magnetic field intensity, the vertical force can be evaluated at the MSBS instantaneously when a model moves at frequencies below 30 Hz. A static drag force calibration test was carried out at the 60 cm MSBS. Obtained relationships between measured drag coil currents and loads shows large hysteresis.

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Opening mechanism of adenylate kinase can vary according to selected molecular dynamics force field

NASA Astrophysics Data System (ADS)

Unan, Hulya; Yildirim, Ahmet; Tekpinar, Mustafa

2015-07-01

Adenylate kinase is a widely used test case for many conformational transition studies. It performs a large conformational transition between closed and open conformations while performing its catalytic function. To understand conformational transition mechanism and impact of force field choice on E. Coli adenylate kinase, we performed all-atom explicit solvent classical molecular dynamics simulations starting from the closed conformation with four commonly used force fields, namely, Amber99, Charmm27, Gromos53a6, Opls-aa. We carried out 40 simulations, each one 200 ns. We analyzed completely 12 of them that show full conformational transition from the closed state to the open one. Our study shows that different force fields can have a bias toward different transition pathways. Transition time scales, frequency of conformational transitions, order of domain motions and free energy landscapes of each force field may also vary. In general, Amber99 and Charmm27 behave similarly while Gromos53a6 results have a resemblance to the Opls-aa force field results.

Ontogeny and adolescent alcohol exposure in Wistar rats: open field conflict, light/dark box and forced swim test

PubMed Central

Desikan, Anita; Wills, Derek N.; Ehlers, Cindy L.

2014-01-01

Epidemiological studies have demonstrated that heavy drinking and alcohol abuse and dependence peak during the transition between late adolescence and early adulthood. Studies in animal models have demonstrated that alcohol exposure during adolescence can cause a modification in some aspects of behavioral development, causing the “adolescent phenotype” to be retained into adulthood. However, the “adolescent phenotype” has not been studied for a number of behavioral tests. The objective of the present study was to investigate the ontogeny of behaviors over adolescence/young adulthood in the light/dark box, open field conflict and forced swim test in male Wistar rats. These data were compared to previously published data from rats that received intermittent alcohol vapor exposure during adolescence (AIE) to test whether they retained the “adolescent phenotype” in these behavioral tests. Three age groups of rats were tested (post-natal day (PD) 34–42; PD55-63; PD69-77). In the light/dark box test, younger rats escaped the light box faster than older adults, whereas AIE rats returned to the light box faster and exhibited more rears in the light than controls. In the open field conflict test, both younger and AIE rats had shorter times to first enter the center, spent more time in the center of the field, were closer to the food, and consumed more food than controls. In the forced swim test no clear developmental pattern emerged. The results of the light/dark box and the forced swim test do not support the hypothesis that adolescent ethanol vapor exposure can “lock-in” all adolescent phenotypes. However, data from the open field conflict test suggest that the adolescent and the AIE rats both engaged in more “disinhibited” and food motivated behaviors. These data suggest that, in some behavioral tests, AIE may result in a similar form of behavioral disinhibition to what is seen in adolescence. PMID:24785000

Ontogeny and adolescent alcohol exposure in Wistar rats: open field conflict, light/dark box and forced swim test.

PubMed

Desikan, Anita; Wills, Derek N; Ehlers, Cindy L

2014-07-01

Epidemiological studies have demonstrated that heavy drinking and alcohol abuse and dependence peak during the transition between late adolescence and early adulthood. Studies in animal models have demonstrated that alcohol exposure during adolescence can cause a modification in some aspects of behavioral development, causing the "adolescent phenotype" to be retained into adulthood. However, the "adolescent phenotype" has not been studied for a number of behavioral tests. The objective of the present study was to investigate the ontogeny of behaviors over adolescence/young adulthood in the light/dark box, open field conflict and forced swim test in male Wistar rats. These data were compared to previously published data from rats that received intermittent alcohol vapor exposure during adolescence (AIE) to test whether they retained the "adolescent phenotype" in these behavioral tests. Three age groups of rats were tested (post-natal day (PD) 34-42; PD55-63; PD69-77). In the light/dark box test, younger rats escaped the light box faster than older adults, whereas AIE rats returned to the light box faster and exhibited more rears in the light than controls. In the open field conflict test, both younger and AIE rats had shorter times to first enter the center, spent more time in the center of the field, were closer to the food, and consumed more food than controls. In the forced swim test no clear developmental pattern emerged. The results of the light/dark box and the forced swim test do not support the hypothesis that adolescent ethanol vapor exposure can "lock-in" all adolescent phenotypes. However, data from the open field conflict test suggest that the adolescent and the AIE rats both engaged in more "disinhibited" and food motivated behaviors. These data suggest that, in some behavioral tests, AIE may result in a similar form of behavioral disinhibition to what is seen in adolescence. Copyright © 2014. Published by Elsevier Inc.

[Reverse learning in WAG/Rij rats with depression-like behavior].

PubMed

Malyshev, A V; Zakharov, A M; Sarkisova, K Iu; Dubynin, V A

2012-01-01

Learning and reverse learning in a complex maze, behavior in the open field test, novelty-suppressed feeding test, and forced swimming test were studies in WAG/Rij and Wistar rats. As compared with Wistar rats, WAG/Rij rats more slowly learned the spatial task, more slowly performed in the learning and reverse learning tasks, and made more errors in the complex maze (18% of WAG/Rij rats didn't reach learning criterion). Moreover, WAG/Rij rats exhibited reduced grooming reactions in the open field test, longer latency of approaching to food in the novel open field, reduced amount of food consumed in the home cage in the novelty-suppressed feeding test, and increased immobility time in the forced swimming test. The results suggest cognitive impaiment in WAG/Rij rats with depression-like behavior.

Interaction between stray electrostatic fields and a charged free-falling test mass.

PubMed

Antonucci, F; Cavalleri, A; Dolesi, R; Hueller, M; Nicolodi, D; Tu, H B; Vitale, S; Weber, W J

2012-05-04

We present an experimental analysis of force noise caused by stray electrostatic fields acting on a charged test mass inside a conducting enclosure, a key problem for precise gravitational experiments. Measurement of the average field that couples to the test mass charge, and its fluctuations, is performed with two independent torsion pendulum techniques, including direct measurement of the forces caused by a change in electrostatic charge. We analyze the problem with an improved electrostatic model that, coupled with the experimental data, also indicates how to correctly measure and null the stray field that interacts with the test mass charge. Our measurements allow a conservative upper limit on acceleration noise, of 2  (fm/s2)/Hz(1/2) for frequencies above 0.1 mHz, for the interaction between stray fields and charge in the LISA gravitational wave mission.

Wind loads on flat plate photovoltaic array fields

NASA Technical Reports Server (NTRS)

Miller, R. D.; Zimmerman, D. K.

1981-01-01

The results of an experimental analysis (boundary layer wind tunnel test) of the aerodynamic forces resulting from winds acting on flat plate photovoltaic arrays are presented. Local pressure coefficient distributions and normal force coefficients on the arrays are shown and compared to theoretical results. Parameters that were varied when determining the aerodynamic forces included tilt angle, array separation, ground clearance, protective wind barriers, and the effect of the wind velocity profile. Recommended design wind forces and pressures are presented, which envelop the test results for winds perpendicular to the array's longitudinal axis. This wind direction produces the maximum wind loads on the arrays except at the array edge where oblique winds produce larger edge pressure loads. The arrays located at the outer boundary of an array field have a protective influence on the interior arrays of the field. A significant decrease of the array wind loads were recorded in the wind tunnel test on array panels located behind a fence and/or interior to the array field compared to the arrays on the boundary and unprotected from the wind. The magnitude of this decrease was the same whether caused by a fence or upwind arrays.

A test of AMBER force fields in predicting the secondary structure of α-helical and β-hairpin peptides

NASA Astrophysics Data System (ADS)

Gao, Ya; Zhang, Chaomin; Wang, Xianwei; Zhu, Tong

2017-07-01

We tested the ability of some current AMBER force fields, namely, AMBER03, AMBER99SB, AMBER99SB-ildn, AMBER99SB-nmr, AMBER12SB, AMBER14SB, and AMBER14ipq, with implicit solvent model in reproducing the folding behavior of two peptides by REMD simulations. AMBER99SB-nmr force field provides the most reliable performance. After a novel polarized hydrogen bond charge model is considered, the α-helix successfully folded to its native state, while the further folding of the β-hairpin is not observed. This study strongly suggests that polarization effect and correct torsional term are important to investigate dynamic and conformational properties of peptides with different secondary structures.

Developing a molecular dynamics force field for both folded and disordered protein states.

PubMed

Robustelli, Paul; Piana, Stefano; Shaw, David E

2018-05-07

Molecular dynamics (MD) simulation is a valuable tool for characterizing the structural dynamics of folded proteins and should be similarly applicable to disordered proteins and proteins with both folded and disordered regions. It has been unclear, however, whether any physical model (force field) used in MD simulations accurately describes both folded and disordered proteins. Here, we select a benchmark set of 21 systems, including folded and disordered proteins, simulate these systems with six state-of-the-art force fields, and compare the results to over 9,000 available experimental data points. We find that none of the tested force fields simultaneously provided accurate descriptions of folded proteins, of the dimensions of disordered proteins, and of the secondary structure propensities of disordered proteins. Guided by simulation results on a subset of our benchmark, however, we modified parameters of one force field, achieving excellent agreement with experiment for disordered proteins, while maintaining state-of-the-art accuracy for folded proteins. The resulting force field, a99SB- disp , should thus greatly expand the range of biological systems amenable to MD simulation. A similar approach could be taken to improve other force fields. Copyright © 2018 the Author(s). Published by PNAS.

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

PubMed

Matthews, James F; Beckham, Gregg T; Bergenstråhle-Wohlert, Malin; Brady, John W; Himmel, Michael E; Crowley, Michael F

2012-02-14

Molecular dynamics simulations of cellulose have recently become more prevalent due to increased interest in renewable energy applications, and many atomistic and coarse-grained force fields exist that can be applied to cellulose. However, to date no systematic comparison between carbohydrate force fields has been conducted for this important system. To that end, we present a molecular dynamics simulation study of hydrated, 36-chain cellulose Iβ microfibrils at room temperature with three carbohydrate force fields (CHARMM35, GLYCAM06, and Gromos 45a4) up to the near-microsecond time scale. Our results indicate that each of these simulated microfibrils diverge from the cellulose Iβ crystal structure to varying degrees under the conditions tested. The CHARMM35 and GLYCAM06 force fields eventually result in structures similar to those observed at 500 K with the same force fields, which are consistent with the experimentally observed high-temperature behavior of cellulose I. The third force field, Gromos 45a4, produces behavior significantly different from experiment, from the other two force fields, and from previously reported simulations with this force field using shorter simulation times and constrained periodic boundary conditions. For the GLYCAM06 force field, initial hydrogen-bond conformations and choice of electrostatic scaling factors significantly affect the rate of structural divergence. Our results suggest dramatically different time scales for convergence of properties of interest, which is important in the design of computational studies and comparisons to experimental data. This study highlights that further experimental and theoretical work is required to understand the structure of small diameter cellulose microfibrils typical of plant cellulose.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

SERDP AND NRMRL SPONSOR FIELD TEST OF COSOLVENT-ENHANCED DNAPL REMOVAL

EPA Science Inventory

A field test of multicomponent cosolvent flooding for in-situ remediation of DNAPL source zones was conducted at the Dover National Test Site (DNTS) at Dover Air Force Base, Delaware, in July, 2001. The test was part of an Enhanced Source Removal (ESR) demonstration project fund...

Supersonic axial-force characteristics of a rectangular-box cavity with various length-to-depth ratios in a flat plate

NASA Technical Reports Server (NTRS)

Blair, A. B., Jr.; Stallings, R. L., Jr.

1986-01-01

A wind-tunnel investigation has been conducted at Mach numbers of 1.50, 2.16, and 2.86 to obtain axial-force data on a metric rectangular-box cavity with various length-to-depth ratios. The model was tested at angles of attack from -4 deg to -2 deg. The results are summarized to show variations in cavity axial-force coefficient for deep- and shallow-cavity configurations with detached and attached cavity flow fields, respectively. The results of the investigation indicate that for a wide range of cavity lengths and depths, good correlations of the cavity axial-force coefficients (based on cavity rear-face area) are obtained when these coefficients are plotted as a function of cavity length-to-depth ratio. Abrupt increases in the cavity axial-force coefficients at an angle of attack of 0 deg. reflect the transition from an open (detached) cavity flow field to a closed (attached) cavity flow field. Cavity length-to-depth ratio is the dominant factor affecting the switching of the cavity flow field from one type to the other. The type of cavity flow field (open or closed) is not dependent on the test angles of attack except near the critical value of length-to-depth ratio.

Systematic Validation of Protein Force Fields against Experimental Data

PubMed Central

Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

2012-01-01

Molecular dynamics simulations provide a vehicle for capturing the structures, motions, and interactions of biological macromolecules in full atomic detail. The accuracy of such simulations, however, is critically dependent on the force field—the mathematical model used to approximate the atomic-level forces acting on the simulated molecular system. Here we present a systematic and extensive evaluation of eight different protein force fields based on comparisons of experimental data with molecular dynamics simulations that reach a previously inaccessible timescale. First, through extensive comparisons with experimental NMR data, we examined the force fields' abilities to describe the structure and fluctuations of folded proteins. Second, we quantified potential biases towards different secondary structure types by comparing experimental and simulation data for small peptides that preferentially populate either helical or sheet-like structures. Third, we tested the force fields' abilities to fold two small proteins—one α-helical, the other with β-sheet structure. The results suggest that force fields have improved over time, and that the most recent versions, while not perfect, provide an accurate description of many structural and dynamical properties of proteins. PMID:22384157

High-Frequency Intermuscular Coherence between Arm Muscles during Robot-Mediated Motor Adaptation

PubMed Central

Pizzamiglio, Sara; De Lillo, Martina; Naeem, Usman; Abdalla, Hassan; Turner, Duncan L.

2017-01-01

Adaptation of arm reaching in a novel force field involves co-contraction of upper limb muscles, but it is not known how the co-ordination of multiple muscle activation is orchestrated. We have used intermuscular coherence (IMC) to test whether a coherent intermuscular coupling between muscle pairs is responsible for novel patterns of activation during adaptation of reaching in a force field. Subjects (N = 16) performed reaching trials during a null force field, then during a velocity-dependent force field and then again during a null force field. Reaching trajectory error increased during early adaptation to the force-field and subsequently decreased during later adaptation. Co-contraction in the majority of all possible muscle pairs also increased during early adaptation and decreased during later adaptation. In contrast, IMC increased during later adaptation and only in a subset of muscle pairs. IMC consistently occurred in frequencies between ~40–100 Hz and during the period of arm movement, suggesting that a coherent intermuscular coupling between those muscles contributing to adaptation enable a reduction in wasteful co-contraction and energetic cost during reaching. PMID:28119620

Intrinsically Disordered Protein Specific Force Field CHARMM36IDPSFF.

PubMed

Liu, Hao; Song, Dong; Lu, Hui; Luo, Ray; Chen, Hai-Feng

2018-05-28

Intrinsically disordered proteins (IDPs) are closely related to various human diseases. Because IDPs lack certain tertiary structure, it is difficult to use X-ray and NMR methods to measure their structures. Therefore, molecular dynamics simulation is a useful tool to study the conformer distribution of IDPs. However, most generic protein force fields were found to be insufficient in simulations of IDPs. Here we report our development for the CHARMM community. Our residue-specific IDP force field (CHARMM36IDPSFF) was developed based on the base generic force field with CMAP corrections of for all 20 naturally occurring amino acids. Multiple tests show that the simulated chemical shifts with the newly developed force field are in quantitative agreement with NMR experiment and are more accurate than the base generic force field. Comparison of J-couplings with previous work shows that CHARMM36IDPSFF and its corresponding base generic force field have their own advantages. In addition, CHARMM36IDPSFF simulations also agree with experiment for SAXS profiles and radii of gyration of IDPs. Detailed analysis shows that CHARMM36IDPSFF can sample more diverse and disordered conformers. These findings confirm that the newly developed force field can improve the balance of accuracy and efficiency for the conformer sampling of IDPs. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Catch trials in force field learning influence adaptation and consolidation of human motor memory

PubMed Central

Stockinger, Christian; Focke, Anne; Stein, Thorsten

2014-01-01

Force field studies are a common tool to investigate motor adaptation and consolidation. Thereby, subjects usually adapt their reaching movements to force field perturbations induced by a robotic device. In this context, so-called catch trials, in which the disturbing forces are randomly turned off, are commonly used to detect after-effects of motor adaptation. However, catch trials also produce sudden large motor errors that might influence the motor adaptation and the consolidation process. Yet, the detailed influence of catch trials is far from clear. Thus, the aim of this study was to investigate the influence of catch trials on motor adaptation and consolidation in force field experiments. Therefore, 105 subjects adapted their reaching movements to robot-generated force fields. The test groups adapted their reaching movements to a force field A followed by learning a second interfering force field B before retest of A (ABA). The control groups were not exposed to force field B (AA). To examine the influence of diverse catch trial ratios, subjects received catch trials during force field adaptation with a probability of either 0, 10, 20, 30, or 40%, depending on the group. First, the results on motor adaptation revealed significant differences between the diverse catch trial ratio groups. With increasing amount of catch trials, the subjects' motor performance decreased and subjects' ability to accurately predict the force field—and therefore internal model formation—was impaired. Second, our results revealed that adapting with catch trials can influence the following consolidation process as indicated by a partial reduction to interference. Here, the optimal catch trial ratio was 30%. However, detection of consolidation seems to be biased by the applied measure of performance. PMID:24795598

Spinmotive force due to domain wall motion in high field regime

NASA Astrophysics Data System (ADS)

Ieda, Jun'ichi; Yamane, Yuta; Maekawa, Sadamichi

2012-02-01

Spinmotive force associated with a moving vortex domain wall is investigated numerically. Dynamics of magnetization textures such as a domain wall exerts a non-conservative spin-force on conduction electrons [1], offering a new concept of magnetic devices [2]. This spinmotive force in permalloy nanowires has been detected by voltage measurement [3] where magnitude of the signal is limited less than 500 nV. Theoretically it is suggested that the spinmotive force signal increases as a function of external magnetic fields. At higher magnetic fields, however, the wall propagation mode becomes rather chaotic involving transformations of the wall structure and it remains to be seen how the spinmotive force appears. Numerical simulations show that the spinmotive force scales with the field even in a field range where the wall motion is no longer associated coherent precession. This feature has been tested in a recent experiment [4]. Further enhancement of the spinmotive force is explored by designing ferromagnetic nanostructures [5] and materials. [1] S. Barnes and S. Maekawa, PRL (2007). [2] S. Barnes, J. Ieda, and S. Maekawa, APL (2006). [3] S. A. Yang et al., PRL (2009). [4] M. Hayashi, J. Ieda et al., submitted. [5] Y. Yamane, J. Ieda et al., APEX (2011).

Dynamic force signal processing system of a robot manipulator

NASA Technical Reports Server (NTRS)

Uchiyama, M.; Kitagaki, K.; Hakomori, K.

1987-01-01

If dynamic noises such as those caused by the inertia forces of the hand can be eliminated from the signal of the force sensor installed on the wrist of the robot manipulator and if the necessary information of the external force can be detected with high sensitivity and high accuracy, a fine force feedback control for robots used in high speed and various fields will be possible. As the dynamic force sensing system, an external force estimate method with the extended Kalman filter is suggested and simulations and tests for a one axis force were performed. Later a dynamic signal processing system of six axes was composed and tested. The results are presented.

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

Exploring the parameter space of the coarse-grained UNRES force field by random search: selecting a transferable medium-resolution force field.

PubMed

He, Yi; Xiao, Yi; Liwo, Adam; Scheraga, Harold A

2009-10-01

We explored the energy-parameter space of our coarse-grained UNRES force field for large-scale ab initio simulations of protein folding, to obtain good initial approximations for hierarchical optimization of the force field with new virtual-bond-angle bending and side-chain-rotamer potentials which we recently introduced to replace the statistical potentials. 100 sets of energy-term weights were generated randomly, and good sets were selected by carrying out replica-exchange molecular dynamics simulations of two peptides with a minimal alpha-helical and a minimal beta-hairpin fold, respectively: the tryptophan cage (PDB code: 1L2Y) and tryptophan zipper (PDB code: 1LE1). Eight sets of parameters produced native-like structures of these two peptides. These eight sets were tested on two larger proteins: the engrailed homeodomain (PDB code: 1ENH) and FBP WW domain (PDB code: 1E0L); two sets were found to produce native-like conformations of these proteins. These two sets were tested further on a larger set of nine proteins with alpha or alpha + beta structure and found to locate native-like structures of most of them. These results demonstrate that, in addition to finding reasonable initial starting points for optimization, an extensive search of parameter space is a powerful method to produce a transferable force field. Copyright 2009 Wiley Periodicals, Inc.

Installation Restoration Program Phase 2. Confirmation/Quantification. Stage 2. Volume 2. Tyndall Air Force Base, Florida

DTIC Science & Technology

1988-08-01

control data (lat tarK., lab spikes, and lab duplicates) in the report , as well as field quality control data. j. For those metiods which employ gas ...FORCE BASE, TEXAS 78235-5501 NOTICE This report has been prepared for the United States Air Force by Environmental Science and Engineering , Inc. (ESE...testing, field sampling, contamination assessment report preparation, and recommendations for remedial actions. U.S. Army Toxic and Hazardous Materials

Sensor design for outdoor racing bicycle field testing for human vibration comfort evaluation

NASA Astrophysics Data System (ADS)

Vanwalleghem, Joachim; De Baere, Ives; Loccufier, Mia; Van Paepegem, Wim

2013-09-01

This paper is concerned with the vibrational comfort evaluation of the cyclist when cycling a rough surface. Outdoor comfort tests have so far only been done through instrumenting the bicycle with accelerometers. This work instruments a racing bicycle with custom-made contact force sensors and velocity sensors to acquire human comfort through the absorbed power method. Comfort evaluation is assessed at the hand-arm and seat interface of the cyclist with the bicycle. By means of careful finite-element analysis for designing the force gauges at the handlebar and the seat combined with precise calibration of both force and velocity sensors, all sensors have proven to work properly. Initial field tests are focused on the proper functioning of the designed sensors and their suitability for vibration comfort measurements. Tests on a cobblestone road reveal that the outcome of the absorbed power values is within the same range as those from laboratory tests found in the literature. This sensor design approach for outdoor testing with racing bicycles may give a new interpretation on evaluating the cyclist's comfort since the vibrational load is not only quantified in terms of acceleration but also in terms of force and velocity at the bicycle-cyclist contact points.

C1473G polymorphism in mouse tph2 gene is linked to tryptophan hydroxylase-2 activity in the brain, intermale aggression, and depressive-like behavior in the forced swim test.

PubMed

Osipova, Daria V; Kulikov, Alexander V; Popova, Nina K

2009-04-01

Tryptophan hydroxylase-2 (TPH2) is the rate-limiting enzyme of brain serotonin synthesis. The C1473G polymorphism in the mouse tryptophan hydroxylase-2 gene affects the enzyme's activity. In the present study, we investigated the linkage between the C1473G polymorphism, enzyme activity in the brain, and behavior in the forced swim, intermale aggression, and open field tests using mice of the C57BL/6 (C/C) and CC57BR/Mv (G/G) strains and the B6-1473C (C/C) and B6-1473G (G/G) lines created by three successive backcrossings on C57BL/6. Mice of the CC57BR/Mv strain had decreased brain enzyme activity, aggression intensity, and immobility in the forced swim test, but increased locomotor activity and time spent in the central part of the open field arena compared with animals of the C57BL/6 strain. Mice of the B6-1473G line homozygous for the 1473G allele had lower TPH2 activity in the brain, aggression intensity, and immobility time in the forced swim test compared with animals of the B6-1473C line homozygous for the 1473C allele. No differences were found between the B6-1473G and B6-1473C mice in locomotor activity and time spent in the central part of the arena in the open field test. Thus, the C1473G polymorphism is involved in the determination of TPH2 activity and is linked to aggression intensity and forced-swim immobility in mice. At the same time, the polymorphism does not affect locomotion and anxiety-related behavior in the open field test. The B6-1473C and B6-1473G mice represent a valuable experimental model for investigating molecular mechanisms of serotonin-related behavior.

Psychophysical testing of visual prosthetic devices: a call to establish a multi-national joint task force

NASA Astrophysics Data System (ADS)

Rizzo, Joseph F., III; Ayton, Lauren N.

2014-04-01

Recent advances in the field of visual prostheses, as showcased in this special feature of Journal of Neural Engineering , have led to promising results from clinical trials of a number of devices. However, as noted by these groups there are many challenges involved in assessing vision of people with profound vision loss. As such, it is important that there is consistency in the methodology and reporting standards for clinical trials of visual prostheses and, indeed, the broader vision restoration research field. Two visual prosthesis research groups, the Boston Retinal Implant Project (BRIP) and Bionic Vision Australia (BVA), have agreed to work cooperatively to establish a multi-national Joint Task Force. The aim of this Task Force will be to develop a consensus statement to guide the methods used to conduct and report psychophysical and clinical results of humans who receive visual prosthetic devices. The overarching goal is to ensure maximum benefit to the implant recipients, not only in the outcomes of the visual prosthesis itself, but also in enabling them to obtain accurate information about this research with ease. The aspiration to develop a Joint Task Force was first promulgated at the inaugural 'The Eye and the Chip' meeting in September 2000. This meeting was established to promote the development of the visual prosthetic field by applying the principles of inclusiveness, openness, and collegiality among the growing body of researchers in this field. These same principles underlie the intent of this Joint Task Force to enhance the quality of psychophysical research within our community. Despite prior efforts, a critical mass of interested parties could not congeal. Renewed interest for developing joint guidelines has developed recently because of a growing awareness of the challenges of obtaining reliable measurements of visual function in patients who are severely visually impaired (in whom testing is inherently noisy), and of the importance of comparing outcomes amongst the many research teams that have entered this field, all of which are using different devices implanted at various locations within the visual system and different methods of assessing efficacy. Researchers at the BRIP and BVA believe that use of common methods for testing and for reporting results would benefit all scientists and clinicians in the field, the agencies that regulate human testing, corporations that are invested in the success of this field, and, most importantly, potential patients. The Task Force will be formed with the intent of developing substantive recommendations to provide a measure of consistency and quality control within the field. The guidelines will offer recommendations for the assessment of the: (1) baseline (pre-implant) visual status of potential patients (including specification of the disease diagnosis and impact on visual functioning) and (2) post-operative visual function. The guidelines will be available to the public, research groups and companies. Any groups that choose to adopt the recommendations would be encouraged to include a formal statement of compliance in their presentations and publications. The Task Force will develop these guidelines with the understanding that the ability to perform experiments in the suggested manner might be limited by the particular engineering design and functionality of different prosthesis devices. It is not the intent of the Task Force to write strict test protocols for all parties to follow, but instead to work cooperatively as a research field to develop guidelines about the types of tests that should be implemented, and how they could be reported in a similar format between groups. The opportunity to participate on the Task Force is open to all researchers, clinicians and other specialists who work in the fields of sensory prostheses (both visual and cochlear implants), molecular therapy, stem cells, optogenetics or other fields that share a similar goal of restoring vision to the blind. Decisions about the guidelines will be made democratically, with precautions to prevent any one group or company from having a more dominant voice than any other. One or more smaller working groups may be established to delve more deeply into specific issues, like the ethics of testing or governance structure, and to develop specific wording for recommendations that would be voted on by the entire Task Force group. Ultimately, the various recommendations, once approved democratically, will serve as the consensus document for the Multi-National Joint Task Force. The full list of members of the Task Force and the rules of governance will be published to promote transparency. The Joint Task force will post its guidelines with all signatories on a dedicated page within the website of the Henry Ford Department of Ophthalmology (Detroit). This site was chosen in recognition of the consistent support that Phillip Hessburg MD and the Board of Directors of the Detroit Institute of Ophthalmology, which has recently merged with the Henry Ford Department of Ophthalmology, have so generously and selflessly provided to our field over the past 14 years. This website will also contain a list of all human psychophysical testing that has been performed in the visual prosthetic field, with designations for those studies that were performed in accordance with the guidelines of the Multi-National Task Force, which will assume responsibility for the accuracy of the material. For those who wish to join this Task Force or have further questions, Dr Rizzo and Dr Ayton can be contacted at the email addresses listed above. The founding members of the Task Force anticipate that this digital resource will prove valuable to anyone who has interest in learning more about the achievements in our field, especially our prospective patients, to whom we dedicate our work.

The Air Force Officer Qualifying Test: Validity, Fairness, and Bias

DTIC Science & Technology

2010-01-01

scores. The Standards for Educational and Psychological Testing (AERA, APA, and NCME, 1999) provides a set of guidelines published and endorsed by the...determining the validity and bias of selection tests falls upon professionals in the discipline of industrial/organizational psychology 20 See Roper v. Dep’t...i). 30 The Air Force Officer Qualifying Test : Validity, Fairness, and Bias and closely related fields (e.g., educational psychology and

Chronic mild stress increases alcohol intake in mice with low dopamine D2 receptor levels.

PubMed

Delis, Foteini; Thanos, Panayotis K; Rombola, Christina; Rosko, Lauren; Grandy, David; Wang, Gene-Jack; Volkow, Nora D

2013-02-01

Alcohol use disorders emerge from a complex interaction between environmental and genetic factors. Stress and dopamine D2 receptor levels (DRD2) have been shown to play a central role in alcoholism. To better understand the interactions between DRD2 and stress in ethanol intake behavior, we subjected Drd2 wild-type (+/+), heterozygous (+/-), and knockout (-/-) mice to 4 weeks of chronic mild stress (CMS) and to an ethanol two-bottle choice during CMS weeks 2-4. Prior to and at the end of the experiment, the animals were tested in the forced swim and open field tests. We measured ethanol intake and preference, immobility in the force swim test, and activity in the open field. We show that under no CMS, Drd2+/- and Drd2-/- mice had lower ethanol intake and preference compared with Drd2+/+. Exposure to CMS decreased ethanol intake and preference in Drd2+/+ and increased them in Drd2+/- and Drd2-/- mice. At baseline, Drd2+/- and Drd2-/- mice had significantly lower activity in the open field than Drd2+/+, whereas no genotype differences were observed in the forced swim test. Exposure to CMS increased immobility during the forced swim test in Drd2+/- mice, but not in Drd2+/+ or Drd2-/- mice, and ethanol intake reversed this behavior. No changes were observed in open field test measures. These findings suggest that in the presence of a stressful environment, low DRD2 levels are associated with increased ethanol intake and preference and that under this condition, increased ethanol consumption could be used as a strategy to alleviate negative mood. (PsycINFO Database Record (c) 2013 APA, all rights reserved).

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

PubMed Central

Ewen, James P.; Gattinoni, Chiara; Thakkar, Foram M.; Morgan, Neal; Spikes, Hugh A.; Dini, Daniele

2016-01-01

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed. PMID:28773773

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants.

PubMed

Ewen, James P; Gattinoni, Chiara; Thakkar, Foram M; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

2016-08-02

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n -hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n -hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n -hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed.

A Maximum-Likelihood Approach to Force-Field Calibration.

PubMed

Zaborowski, Bartłomiej; Jagieła, Dawid; Czaplewski, Cezary; Hałabis, Anna; Lewandowska, Agnieszka; Żmudzińska, Wioletta; Ołdziej, Stanisław; Karczyńska, Agnieszka; Omieczynski, Christian; Wirecki, Tomasz; Liwo, Adam

2015-09-28

A new approach to the calibration of the force fields is proposed, in which the force-field parameters are obtained by maximum-likelihood fitting of the calculated conformational ensembles to the experimental ensembles of training system(s). The maximum-likelihood function is composed of logarithms of the Boltzmann probabilities of the experimental conformations, calculated with the current energy function. Because the theoretical distribution is given in the form of the simulated conformations only, the contributions from all of the simulated conformations, with Gaussian weights in the distances from a given experimental conformation, are added to give the contribution to the target function from this conformation. In contrast to earlier methods for force-field calibration, the approach does not suffer from the arbitrariness of dividing the decoy set into native-like and non-native structures; however, if such a division is made instead of using Gaussian weights, application of the maximum-likelihood method results in the well-known energy-gap maximization. The computational procedure consists of cycles of decoy generation and maximum-likelihood-function optimization, which are iterated until convergence is reached. The method was tested with Gaussian distributions and then applied to the physics-based coarse-grained UNRES force field for proteins. The NMR structures of the tryptophan cage, a small α-helical protein, determined at three temperatures (T = 280, 305, and 313 K) by Hałabis et al. ( J. Phys. Chem. B 2012 , 116 , 6898 - 6907 ), were used. Multiplexed replica-exchange molecular dynamics was used to generate the decoys. The iterative procedure exhibited steady convergence. Three variants of optimization were tried: optimization of the energy-term weights alone and use of the experimental ensemble of the folded protein only at T = 280 K (run 1); optimization of the energy-term weights and use of experimental ensembles at all three temperatures (run 2); and optimization of the energy-term weights and the coefficients of the torsional and multibody energy terms and use of experimental ensembles at all three temperatures (run 3). The force fields were subsequently tested with a set of 14 α-helical and two α + β proteins. Optimization run 1 resulted in better agreement with the experimental ensemble at T = 280 K compared with optimization run 2 and in comparable performance on the test set but poorer agreement of the calculated folding temperature with the experimental folding temperature. Optimization run 3 resulted in the best fit of the calculated ensembles to the experimental ones for the tryptophan cage but in much poorer performance on the training set, suggesting that use of a small α-helical protein for extensive force-field calibration resulted in overfitting of the data for this protein at the expense of transferability. The optimized force field resulting from run 2 was found to fold 13 of the 14 tested α-helical proteins and one small α + β protein with the correct topologies; the average structures of 10 of them were predicted with accuracies of about 5 Å C(α) root-mean-square deviation or better. Test simulations with an additional set of 12 α-helical proteins demonstrated that this force field performed better on α-helical proteins than the previous parametrizations of UNRES. The proposed approach is applicable to any problem of maximum-likelihood parameter estimation when the contributions to the maximum-likelihood function cannot be evaluated at the experimental points and the dimension of the configurational space is too high to construct histograms of the experimental distributions.

Surface structure and stability of partially hydroxylated silica surfaces

DOE PAGES

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

2017-04-04

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Greiner, Maximilian; Elts, Ekaterina; Schneider, Julian; Reuter, Karsten; Briesen, Heiko

2014-11-01

The CHARMM, general Amber and OPLS force fields are evaluated for their suitability in simulating the molecular dynamics of the dissolution of the hydrophobic, small-molecule active pharmaceutical ingredients aspirin, ibuprofen, and paracetamol in aqueous media. The force fields are evaluated by comparison with quantum chemical simulations or experimental references on the basis of the following capabilities: accurately representing intra- and intermolecular interactions, appropriately reproducing crystal lattice parameters, adequately describing thermodynamic properties, and the qualitative description of the dissolution behavior. To make this approach easily accessible for evaluating the dissolution properties of novel drug candidates in the early stage of drug development, the force field parameter files are generated using online resources such as the SWISS PARAM servers, and the software packages ACPYPE and Maestro. All force fields are found to reproduce the intermolecular interactions with a reasonable degree of accuracy, with the general Amber and CHARMM force fields showing the best agreement with quantum mechanical calculations. A stable crystal bulk structure is obtained for all model substances, except for ibuprofen, where the reproductions of the lattice parameters and observed crystal stability are considerably poor for all force fields. The heat of solution used to evaluate the solid-to-solution phase transitions is found to be in qualitative agreement with the experimental data for all combinations tested, with the results being quantitatively optimum for the general Amber and CHARMM force fields. For aspirin and paracetamol, stable crystal-water interfaces were obtained. The (100), (110), (011) and (001) interfaces of aspirin or paracetamol and water were simulated for each force field for 30 ns. Although generally expected as a rare event, in some of the simulations, dissolution is observed at 310 K and ambient pressure conditions.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

On the numerical computation of nonlinear force-free magnetic fields. [from solar photosphere

NASA Technical Reports Server (NTRS)

Wu, S. T.; Sun, M. T.; Chang, H. M.; Hagyard, M. J.; Gary, G. A.

1990-01-01

An algorithm has been developed to extrapolate nonlinear force-free magnetic fields from the photosphere, given the proper boundary conditions. This paper presents the results of this work, describing the mathematical formalism that was developed, the numerical techniques employed, and comments on the stability criteria and accuracy developed for these numerical schemes. An analytical solution is used for a benchmark test; the results show that the computational accuracy for the case of a nonlinear force-free magnetic field was on the order of a few percent (less than 5 percent). This newly developed scheme was applied to analyze a solar vector magnetogram, and the results were compared with the results deduced from the classical potential field method. The comparison shows that additional physical features of the vector magnetogram were revealed in the nonlinear force-free case.

Driving reconnection in sheared magnetic configurations with forced fluctuations

NASA Astrophysics Data System (ADS)

Pongkitiwanichakul, Peera; Makwana, Kirit D.; Ruffolo, David

2018-02-01

We investigate reconnection of magnetic field lines in sheared magnetic field configurations due to fluctuations driven by random forcing by means of numerical simulations. The simulations are performed with an incompressible, pseudo-spectral magnetohydrodynamics code in 2D where we take thick, resistively decaying, current-sheet like sheared magnetic configurations which do not reconnect spontaneously. We describe and test the forcing that is introduced in the momentum equation to drive fluctuations. It is found that the forcing does not change the rate of decay; however, it adds and removes energy faster in the presence of the magnetic shear structure compared to when it has decayed away. We observe that such a forcing can induce magnetic reconnection due to field line wandering leading to the formation of magnetic islands and O-points. These reconnecting field lines spread out as the current sheet decays with time. A semi-empirical formula is derived which reasonably explains the formation and spread of O-points. We find that reconnection spreads faster with stronger forcing and longer correlation time of forcing, while the wavenumber of forcing does not have a significant effect. When the field line wandering becomes large enough, the neighboring current sheets with opposite polarity start interacting, and then the magnetic field is rapidly annihilated. This work is useful to understand how forced fluctuations can drive reconnection in large scale current structures in space and astrophysical plasmas that are not susceptible to reconnection.

Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface.

PubMed

Sandoval-Perez, Angelica; Pluhackova, Kristyna; Böckmann, Rainer A

2017-05-09

Molecular dynamics (MD) simulations offer the possibility to study biological processes at high spatial and temporal resolution often not reachable by experiments. Corresponding biomolecular force field parameters have been developed for a wide variety of molecules ranging from inorganic ligands and small organic molecules over proteins and lipids to nucleic acids. Force fields have typically been parametrized and validated on thermodynamic observables and structural characteristics of individual compounds, e.g. of soluble proteins or lipid bilayers. Less strictly, due to the added complexity and missing experimental data to compare to, force fields have hardly been tested on the properties of mixed systems, e.g. on protein-lipid systems. Their selection and combination for mixed systems is further complicated by the partially differing parametrization strategies. Additionally, the presence of other compounds in the system may shift the subtle balance of force field parameters. Here, we assessed the protein-lipid interactions as described in the four atomistic force fields GROMOS54a7, CHARMM36 and the two force field combinations Amber14sb/Slipids and Amber14sb/Lipid14. Four observables were compared, focusing on the membrane-water interface: the conservation of the secondary structure of transmembrane proteins, the positioning of transmembrane peptides relative to the lipid bilayer, the insertion depth of side chains of unfolded peptides absorbed at the membrane interface, and the ability to reproduce experimental insertion energies of Wimley-White peptides at the membrane interface. Significant differences between the force fields were observed that affect e.g. membrane insertion depths and tilting of transmembrane peptides.

Verification of the Rigidity of the Coulomb Field in Motion

NASA Astrophysics Data System (ADS)

Blinov, S. V.; Bulyzhenkov, I. É.

2018-06-01

Laplace, analyzing the stability of the Solar System, was the first to calculate that the velocity of the motion of force fields can significantly exceed the velocity of light waves. In electrodynamics, the Coulomb field should rigidly accompany its source for instantaneous force action in distant regions. Such rigid motion was recently inferred from experiments at the Frascati Beam Test Facility with short beams of relativistic electrons. The comments of the authors on their observations are at odds with the comments of theoreticians on retarded potentials, which motivates a detailed study of the positions of both sides. Predictions of measurements, based on the Lienard-Wiechert potentials, are used to propose an unambiguous scheme for testing the rigidity of the Coulomb field. Realization of the proposed experimental scheme could independently refute or support the assertions of the Italian physicists regarding the rigid motion of Coulomb fields and likewise the nondual field approach to macroscopic reality.

Tests and applications of nonlinear force-free field extrapolations in spherical geometry

NASA Astrophysics Data System (ADS)

Guo, Y.; Ding, M. D.

2013-07-01

We test a nonlinear force-free field (NLFFF) optimization code in spherical geometry with an analytical solution from Low and Lou. The potential field source surface (PFSS) model is served as the initial and boundary conditions where observed data are not available. The analytical solution can be well recovered if the boundary and initial conditions are properly handled. Next, we discuss the preprocessing procedure for the noisy bottom boundary data, and find that preprocessing is necessary for NLFFF extrapolations when we use the observed photospheric magnetic field as bottom boundaries. Finally, we apply the NLFFF model to a solar area where four active regions interacting with each other. An M8.7 flare occurred in one active region. NLFFF modeling in spherical geometry simultaneously constructs the small and large scale magnetic field configurations better than the PFSS model does.

Casting the Coronal Magnetic Field Reconstructions with Magnetic Field Constraints above the Photosphere in 3D Using MHD Bifrost Model

NASA Astrophysics Data System (ADS)

Fleishman, G. D.; Anfinogentov, S.; Loukitcheva, M.; Mysh'yakov, I.; Stupishin, A.

2017-12-01

Measuring and modeling coronal magnetic field, especially above active regions (ARs), remains one of the central problems of solar physics given that the solar coronal magnetism is the key driver of all solar activity. Nowadays the coronal magnetic field is often modelled using methods of nonlinear force-free field reconstruction, whose accuracy has not yet been comprehensively assessed. Given that the coronal magnetic probing is routinely unavailable, only morphological tests have been applied to evaluate performance of the reconstruction methods and a few direct tests using available semi-analytical force-free field solution. Here we report a detailed casting of various tools used for the nonlinear force-free field reconstruction, such as disambiguation methods, photospheric field preprocessing methods, and volume reconstruction methods in a 3D domain using a 3D snapshot of the publicly available full-fledged radiative MHD model. We take advantage of the fact that from the realistic MHD model we know the magnetic field vector distribution in the entire 3D domain, which enables us to perform "voxel-by-voxel" comparison of the restored magnetic field and the true magnetic field in the 3D model volume. Our tests show that the available disambiguation methods often fail at the quiet sun areas, where the magnetic structure is dominated by small-scale magnetic elements, while they work really well at the AR photosphere and (even better) chromosphere. The preprocessing of the photospheric magnetic field, although does produce a more force-free boundary condition, also results in some effective `elevation' of the magnetic field components. The effective `elevation' height turns out to be different for the longitudinal and transverse components of the magnetic field, which results in a systematic error in absolute heights in the reconstructed magnetic data cube. The extrapolation performed starting from actual AR photospheric magnetogram (i.e., without preprocessing) are free from this systematic error, while have other metrics either comparable or only marginally worse than those estimated for extrapolations from the preprocessed magnetograms. This finding favors the use of extrapolations from the original photospheric magnetogram without preprocessing.

How Well Can the Observed Flux Ropes in the Solar Wind be Fitted by a Uniform-twist Flux Rope Model?

NASA Astrophysics Data System (ADS)

Wang, Y.

2015-12-01

In the solar wind, flux ropes, e.g., magnetic clouds (MCs), are a frequently observational phenomenon. Their magnetic field configuration or the way that the field lines wind around the flux rope axis is one of the most important information to understand the formation and evolution of the observed flux ropes. Most MCs are believed to be in the force-free state, and widely modeled by the Lundquist force-free solution, in which the twist of the field line increases from zero at the axis to infinity at the boundary. However, Lundquist solution is not the only form of a force-free magnetic field. Some studies based on suprathermal electron observations and models have shown that MCs may carry magnetic field lines more likely to be uniformly twisted. The nonlinear force-free field extrapolation of solar magnetic field also suggests that the field lines of a flux rope twist limitedly. In this study, we have developed a velocity-modified uniform-twist force-free flux rope model, and fit observed MCs with this model. By using this approach, we test how well the observed MCs can be fitted into a uniform-twist flux rope. Some interesting results will be given in this presentation.

Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions.

PubMed

Paton, Robert S; Goodman, Jonathan M

2009-04-01

We have evaluated the performance of a set of widely used force fields by calculating the geometries and stabilization energies for a large collection of intermolecular complexes. These complexes are representative of a range of chemical and biological systems for which hydrogen bonding, electrostatic, and van der Waals interactions play important roles. Benchmark energies are taken from the high-level ab initio values in the JSCH-2005 and S22 data sets. All of the force fields underestimate stabilization resulting from hydrogen bonding, but the energetics of electrostatic and van der Waals interactions are described more accurately. OPLSAA gave a mean unsigned error of 2 kcal mol(-1) for all 165 complexes studied, and outperforms DFT calculations employing very large basis sets for the S22 complexes. The magnitude of hydrogen bonding interactions are severely underestimated by all of the force fields tested, which contributes significantly to the overall mean error; if complexes which are predominantly bound by hydrogen bonding interactions are discounted, the mean unsigned error of OPLSAA is reduced to 1 kcal mol(-1). For added clarity, web-based interactive displays of the results have been developed which allow comparisons of force field and ab initio geometries to be performed and the structures viewed and rotated in three dimensions.

A Study of the Fluid-Dynamic Pressure Fields on Compressor Reed Valves.

DTIC Science & Technology

1985-12-01

AIR FORCE INSTITUTE OF TECHNOLOGY ": Wright-Patterson Air Force Base, Ohio . . .. " . _ .01 1...mixture containing white pigment, the test rig was painted black to insure better contrast for photography. The oil was dotted on the base plate of...test rig black roughened the Eurtace and slightly reduced the sharpness ox the shock line. For con.iiuration ., three test pressures were chosen. Fhe

A magnetorheological fluid locking device

NASA Astrophysics Data System (ADS)

Kavlicoglu, Barkan; Liu, Yanming

2011-04-01

A magnetorheological fluid (MRF) device is designed to provide a static locking force caused by the operation of a controllable MRF valve. The intent is to introduce an MRF device which provides the locking force of a fifth wheel coupler while maintaining the "powerless" locking capability when required. A passive magnetic field supplied by a permanent magnet provides a powerless locking resistance force. The passively closed MRF valve provides sufficient reaction force to eliminate axial displacement to a pre-defined force value. Unlocking of the device is provided by means of an electromagnet which re-routes the magnetic field distribution along the MR valve, and minimizes the resistance. Three dimensional electromagnetic finite element analyses are performed to optimize the MRF lock valve performance. The MRF locking valve is fabricated and tested for installation on a truck fifth wheel application. An experimental setup, resembling actual working conditions, is designed and tests are conducted on vehicle interface schemes. The powerless-locking capacity and the unlocking process with minimal resistance are experimentally demonstrated.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

Temperature-and field dependent characterization of a twisted stacked-tape cable

NASA Astrophysics Data System (ADS)

Barth, C.; Takayasu, M.; Bagrets, N.; Bayer, C. M.; Weiss, K.-P.; Lange, C.

2015-04-01

The twisted stacked-tape cable (TSTC) is one of the major high temperature superconductor cable concepts combining scalability, ease of fabrication and high current density making it a possible candidate as conductor for large scale magnets. To simulate the boundary conditions of such a magnets as well as the temperature dependence of TSTCs a 1.16 m long sample consisting of 40, 4 mm wide SuperPower REBCO tapes is characterized using the ‘FBI’ (force-field-current) superconductor test facility of the Institute for Technical Physics of the Karlsruhe Institute of Technology. In a first step, the magnetic background field is cycled while measuring the current carrying capabilities to determine the impact of Lorentz forces on the TSTC sample performance. In the first field cycle, the critical current of the TSTC sample is tested up to 12 T. A significant Lorentz force of up to 65.6 kN m-1 at the maximal magnetic background field of 12 T result in a 11.8% irreversible degradation of the current carrying capabilities. The degradation saturates (critical cable current of 5.46 kA at 4.2 K and 12 T background field) and does not increase in following field cycles. In a second step, the sample is characterized at different background fields (4-12 T) and surface temperatures (4.2-37.8 K) utilizing the variable temperature insert of the ‘FBI’ test facility. In a third step, the performance along the length of the sample is determined at 77 K, self-field. A 15% degradation is obtained for the central part of the sample which was within the high field region of the magnet during the in-field measurements.

Tailor-made force fields for crystal-structure prediction.

PubMed

Neumann, Marcus A

2008-08-14

A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom.

Variable Acceleration Force Calibration System (VACS)

NASA Technical Reports Server (NTRS)

Rhew, Ray D.; Parker, Peter A.; Johnson, Thomas H.; Landman, Drew

2014-01-01

Conventionally, force balances have been calibrated manually, using a complex system of free hanging precision weights, bell cranks, and/or other mechanical components. Conventional methods may provide sufficient accuracy in some instances, but are often quite complex and labor-intensive, requiring three to four man-weeks to complete each full calibration. To ensure accuracy, gravity-based loading is typically utilized. However, this often causes difficulty when applying loads in three simultaneous, orthogonal axes. A complex system of levers, cranks, and cables must be used, introducing increased sources of systematic error, and significantly increasing the time and labor intensity required to complete the calibration. One aspect of the VACS is a method wherein the mass utilized for calibration is held constant, and the acceleration is changed to thereby generate relatively large forces with relatively small test masses. Multiple forces can be applied to a force balance without changing the test mass, and dynamic forces can be applied by rotation or oscillating acceleration. If rotational motion is utilized, a mass is rigidly attached to a force balance, and the mass is exposed to a rotational field. A large force can be applied by utilizing a large rotational velocity. A centrifuge or rotating table can be used to create the rotational field, and fixtures can be utilized to position the force balance. The acceleration may also be linear. For example, a table that moves linearly and accelerates in a sinusoidal manner may also be utilized. The test mass does not have to move in a path that is parallel to the ground, and no re-leveling is therefore required. Balance deflection corrections may be applied passively by monitoring the orientation of the force balance with a three-axis accelerometer package. Deflections are measured during each test run, and adjustments with respect to the true applied load can be made during the post-processing stage. This paper will present the development and testing of the VASC concept.

Anhedonia but not passive floating is an indicator of depressive-like behavior in two chronic stress paradigms.

PubMed

Stepanichev, Mikhail Yu; Tishkina, Anna O; Novikova, Margarita R; Levshina, Irina P; Freiman, Sofiya V; Onufriev, Mikhail V; Levchenko, Olga A; Lazareva, Natalia A; Gulyaeva, Natalia V

2016-01-01

Depression is the most common form of mental disability in the world. Depressive episodes may be precipitated by severe acute stressful events or by mild chronic stressors. Studies on the mechanisms of depression require both appropriate experimental models (most of them based on the exposure of animals to chronic stressors), and appropriate tests for assessment of depressive states. In this study male Wistar rats were exposed to two different chronic stress paradigms: an eight-week chronic unpredictable mild stress or a two-week combined chronic stress. The behavioral effects of stress were evaluated using sucrose preference, forced swim and open field tests. After the exposure to chronic unpredictable mild stress, anhedonia was developed, activity in the open field increased, while no changes in the duration of passive floating could be detected. After chronic combined stress, anhedonia was also evident, whereas behavior in the open field and forced swim test did not change. The levels of corticosterone in the blood and brain structures involved in stress-response did not differ from control in both experiments. The absence of significant changes in corticosterone levels and passive floating may be indicative of the adaptation of animals to chronic stress. Anhedonia appears to be a more sensitive indicator of depressive-like behavioral effects of chronic stress as compared to behavior in the forced swim or open field tests.

Development of criteria for the use of asphalt-rubber as a Stress-Absorbing Membrane Interlayer (SAMI)

NASA Astrophysics Data System (ADS)

Newcomb, D. E.; McKeen, R. G.

1983-12-01

This report documents over 2 years of research efforts to characterize asphalt-rubber mixtures to be used in Stress-Absorbing Membrane Interlayers (SAMI). The purpose of these SAMIs is to retard or prevent reflection cracking in asphalt-concrete overlays. Several laboratory experiments and one field trial were conducted to define significant test methods and parameters for incorporation into construction design and specification documents. Test methods used in this study included a modified softening point test, force-ductility, and Schweyer viscosity. Variables investigated included (1) Laboratory-mixing temperature; (2) Rubber type; (3) Laboratory storage time; (4) Laboratory storage condition; (5) Laboratory batch replication; (6) Laboratory mixing time; (7) Field mixing time; (8) Laboratory test temperature; (9) Force-Ductility elongation rates; and (10) Asphalt grade. It was found that mixing temperature, mixing time, rubber type, and asphalt grade all have significant effects upon the behavior of asphalt-rubber mixtures. Significant variability was also noticed in different laboratory batch replications. Varying laboratory test temperature and force-ductility elongation rate revealed further differences in asphalt-rubber mixtures.

Algorithms to automate gap-dependent integral tuning for the 2.8-meter long horizontal field undulator with a dynamic force compensation mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Joseph Z., E-mail: x@anl.gov; Vasserman, Isaac; Strelnikov, Nikita

2016-07-27

A 2.8-meter long horizontal field prototype undulator with a dynamic force compensation mechanism has been developed and tested at the Advanced Photon Source (APS) at Argonne National Laboratory (Argonne). The magnetic tuning of the undulator integrals has been automated and accomplished by applying magnetic shims. A detailed description of the algorithms and performance is reported.

Separability of electrostatic and hydrodynamic forces in particle electrophoresis

NASA Astrophysics Data System (ADS)

Todd, Brian A.; Cohen, Joel A.

2011-09-01

By use of optical tweezers we explicitly measure the electrostatic and hydrodynamic forces that determine the electrophoretic mobility of a charged colloidal particle. We test the ansatz of O'Brien and White [J. Chem. Soc. Faraday IIJCFTBS0300-923810.1039/f29787401607 74, 1607 (1978)] that the electrostatically and hydrodynamically coupled electrophoresis problem is separable into two simpler problems: (1) a particle held fixed in an applied electric field with no flow field and (2) a particle held fixed in a flow field with no applied electric field. For a system in the Helmholtz-Smoluchowski and Debye-Hückel regimes, we find that the electrostatic and hydrodynamic forces measured independently accurately predict the electrophoretic mobility within our measurement precision of 7%; the O'Brien and White ansatz holds under the conditions of our experiment.

Calculations of current-induced forces on moored tankers, using the theory of manoeuvring ships

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mirza, S.

1996-12-31

The knowledge of current induced loads on moored tankers is important in the design of mooring lines. Normally, these current loads are determined from controlled laboratory experiments and field tests or from the Oil Companies International Marine Forum (OCIMF) data (1977). Chakrabarti (1995) mentions that the validity of some of this data is doubtful, and he conducted some tank tests. To save time involved in preparation of elaborate tank tests, it will be useful to have some analytical tools to calculate the current induced loads. In this paper, an attempt has been made to calculate the lateral forces in currentmore » only conditions, using the theory of manoeuvring ships. The manoeuvring model was developed by Wellicome (1981). The sway forces on the hull are modelled by conformal transformation of the hull into a circle plane and applying the flow field. The forces on the bilge keel are modelled by vortex panel method. The results for the simulation are compared with the test results of Chakrabarti (1995). There is good correlation between the experimental and theoretical results for the case of hull with bilge keels. This is true for the streaming flow velocity up to an angle of 45 to the longitudinal direction of the hull. For the case of bare hull, the computational model grossly underpredicts the sway forces. This may be due to the dominance of viscous forces than the potential ones.« less

Classical force field for hydrofluorocarbon molecular simulations. Application to the study of gas solubility in poly(vinylidene fluoride).

PubMed

Lachet, V; Teuler, J-M; Rousseau, B

2015-01-08

A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are used to represent dispersion-repulsion and electrostatic interactions. Parametrization of this force field has been performed iteratively using three target properties of pentafluorobutane: the quantum energy of an isolated molecule, the dielectric constant in the liquid phase, and the compressed liquid density. The accuracy and transferability of this new force field has been demonstrated through the simulation of different thermophysical properties of several fluorinated compounds, showing significant improvements compared to existing models. This new force field has been applied to study solubilities of several gases in poly(vinylidene fluoride) (PVDF) above the melting temperature of this polymer. The solubility of CH4, CO2, H2S, H2, N2, O2, and H2O at infinite dilution has been computed using test particle insertions in the course of a NpT hybrid Monte Carlo simulation. For CH4, CO2, and their mixtures, some calculations beyond the Henry regime have also been performed using hybrid Monte Carlo simulations in the osmotic ensemble, allowing both swelling and solubility determination. An ideal mixing behavior is observed, with identical solubility coefficients in the mixtures and in pure gas systems.

Force Limited Random Vibration Test of TESS Camera Mass Model

NASA Technical Reports Server (NTRS)

Karlicek, Alexandra; Hwang, James Ho-Jin; Rey, Justin J.

2015-01-01

The Transiting Exoplanet Survey Satellite (TESS) is a spaceborne instrument consisting of four wide field-of-view-CCD cameras dedicated to the discovery of exoplanets around the brightest stars. As part of the environmental testing campaign, force limiting was used to simulate a realistic random vibration launch environment. While the force limit vibration test method is a standard approach used at multiple institutions including Jet Propulsion Laboratory (JPL), NASA Goddard Space Flight Center (GSFC), European Space Research and Technology Center (ESTEC), and Japan Aerospace Exploration Agency (JAXA), it is still difficult to find an actual implementation process in the literature. This paper describes the step-by-step process on how the force limit method was developed and applied on the TESS camera mass model. The process description includes the design of special fixtures to mount the test article for properly installing force transducers, development of the force spectral density using the semi-empirical method, estimation of the fuzzy factor (C2) based on the mass ratio between the supporting structure and the test article, subsequent validating of the C2 factor during the vibration test, and calculation of the C.G. accelerations using the Root Mean Square (RMS) reaction force in the spectral domain and the peak reaction force in the time domain.

Combining 3D Hydraulic Tomography with Tracer Tests for Improved Transport Characterization.

PubMed

Sanchez-León, E; Leven, C; Haslauer, C P; Cirpka, O A

2016-07-01

Hydraulic tomography (HT) is a method for resolving the spatial distribution of hydraulic parameters to some extent, but many details important for solute transport usually remain unresolved. We present a methodology to improve solute transport predictions by combining data from HT with the breakthrough curve (BTC) of a single forced-gradient tracer test. We estimated the three dimensional (3D) hydraulic-conductivity field in an alluvial aquifer by inverting tomographic pumping tests performed at the Hydrogeological Research Site Lauswiesen close to Tübingen, Germany, using a regularized pilot-point method. We compared the estimated parameter field to available profiles of hydraulic-conductivity variations from direct-push injection logging (DPIL), and validated the hydraulic-conductivity field with hydraulic-head measurements of tests not used in the inversion. After validation, spatially uniform parameters for dual-domain transport were estimated by fitting tracer data collected during a forced-gradient tracer test. The dual-domain assumption was used to parameterize effects of the unresolved heterogeneity of the aquifer and deemed necessary to fit the shape of the BTC using reasonable parameter values. The estimated hydraulic-conductivity field and transport parameters were subsequently used to successfully predict a second independent tracer test. Our work provides an efficient and practical approach to predict solute transport in heterogeneous aquifers without performing elaborate field tracer tests with a tomographic layout. © 2015, National Ground Water Association.

Ground Reaction Forces Generated During Rhythmical Squats as a Dynamic Loads of the Structure

NASA Astrophysics Data System (ADS)

Pantak, Marek

2017-10-01

Dynamic forces generated by moving persons can lead to excessive vibration of the long span, slender and lightweight structure such as floors, stairs, stadium stands and footbridges. These dynamic forces are generated during walking, running, jumping and rhythmical body swaying in vertical or horizontal direction etc. In the paper the mathematical models of the Ground Reaction Forces (GRFs) generated during squats have been presented. Elaborated models was compared to the GRFs measured during laboratory tests carried out by author in wide range of frequency using force platform. Moreover, the GRFs models were evaluated during dynamic numerical analyses and dynamic field tests of the exemplary structure (steel footbridge).

Selective structural source identification

NASA Astrophysics Data System (ADS)

Totaro, Nicolas

2018-04-01

In the field of acoustic source reconstruction, the inverse Patch Transfer Function (iPTF) has been recently proposed and has shown satisfactory results whatever the shape of the vibrating surface and whatever the acoustic environment. These two interesting features are due to the virtual acoustic volume concept underlying the iPTF methods. The aim of the present article is to show how this concept of virtual subsystem can be used in structures to reconstruct the applied force distribution. Some virtual boundary conditions can be applied on a part of the structure, called virtual testing structure, to identify the force distribution applied in that zone regardless of the presence of other sources outside the zone under consideration. In the present article, the applicability of the method is only demonstrated on planar structures. However, the final example show how the method can be applied to a complex shape planar structure with point welded stiffeners even in the tested zone. In that case, if the virtual testing structure includes the stiffeners the identified force distribution only exhibits the positions of external applied forces. If the virtual testing structure does not include the stiffeners, the identified force distribution permits to localize the forces due to the coupling between the structure and the stiffeners through the welded points as well as the ones due to the external forces. This is why this approach is considered here as a selective structural source identification method. It is demonstrated that this approach clearly falls in the same framework as the Force Analysis Technique, the Virtual Fields Method or the 2D spatial Fourier transform. Even if this approach has a lot in common with these latters, it has some interesting particularities like its low sensitivity to measurement noise.

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing

PubMed Central

Vanommeslaeghe, K.; MacKerell, A. D.

2012-01-01

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF’s complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/. PMID:23146088

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2012-12-21

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF's complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/ .

TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

PubMed

Li, Min; Liu, Fengjiao; Zhang, John Z H

2016-12-13

Coarse-grained (CG) models are desirable for studying large and complex biological systems. In this paper, we propose a new two-bead multipole force field (TMFF) in which electric multipoles up to the quadrupole are included in the CG force field. The inclusion of electric multipoles in the proposed CG force field enables a more realistic description of the anisotropic electrostatic interactions in the protein system and, thus, provides an improvement over the standard isotropic two-bead CG models. In order to test the accuracy of the new CG force field model, extensive molecular dynamics simulations were carried out for a series of benchmark protein systems. These simulation studies showed that the TMFF model can realistically reproduce the structural and dynamical properties of proteins, as demonstrated by the close agreement of the CG results with those from the corresponding all-atom simulations in terms of root-mean-square deviations (RMSDs) and root-mean-square fluctuations (RMSFs) of the protein backbones. The current two-bead model is highly coarse-grained and is 50-fold more efficient than all-atom method in MD simulation of proteins in explicit water.

Optimizing Protein-Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field.

PubMed

Chapman, Dail E; Steck, Jonathan K; Nerenberg, Paul S

2014-01-14

The quality of molecular dynamics (MD) simulations relies heavily on the accuracy of the underlying force field. In recent years, considerable effort has been put into developing more accurate dihedral angle potentials for MD force fields, but relatively little work has focused on the nonbonded parameters, many of which are two decades old. In this work, we assess the accuracy of protein-protein van der Waals interactions in the AMBER ff9x/ff12 force field. Across a test set of 44 neat organic liquids containing the moieties present in proteins, we find root-mean-square (RMS) errors of 1.26 kcal/mol in enthalpy of vaporization and 0.36 g/cm(3) in liquid densities. We then optimize the van der Waals radii and well depths for all of the relevant atom types using these observables, which lowers the RMS errors in enthalpy of vaporization and liquid density of our validation set to 0.59 kcal/mol (53% reduction) and 0.019 g/cm(3) (46% reduction), respectively. Limitations in our parameter optimization were evident for certain atom types, however, and we discuss the implications of these observations for future force field development.

Simulant Gas Test Technique Feasibility

DTIC Science & Technology

1990-05-01

DY’NAMICS LABORATORY WRIGHT RESEARCH AND DEVELOPMENT CENTER AIR FORCE SYSTEMS COMMAND WRIGHT-PATTERSON AIR FORCE BASE, OHIO 45433-6553 NOTIr’ When...TERMS (Continue on reverse if necessary and identify by block number) FIELD GROUP SUB-GROUP Hypersonic-test Air -chemistry Non-equilibrium-flow 0g...ABSTRACT (Continue on reverse if necessary and identify by block number) ’[lie Ulcertaillty engendered by non-equilibrium air effects on hypersonic

Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics

PubMed Central

Baumketner, Andrij

2009-01-01

The performance of reaction-field methods to treat electrostatic interactions is tested in simulations of ions solvated in water. The potential of mean force between sodium chloride pair of ions and between side chains of lysine and aspartate are computed using umbrella sampling and molecular dynamics simulations. It is found that in comparison with lattice sum calculations, the charge-group-based approaches to reaction-field treatments produce a large error in the association energy of the ions that exhibits strong systematic dependence on the size of the simulation box. The atom-based implementation of the reaction field is seen to (i) improve the overall quality of the potential of mean force and (ii) remove the dependence on the size of the simulation box. It is suggested that the atom-based truncation be used in reaction-field simulations of mixed media. PMID:19292522

Baryonic Force for Accelerated Cosmic Expansion and Generalized U1b Gauge Symmetry in Particle-Cosmology

NASA Astrophysics Data System (ADS)

Khan, Mehbub; Hao, Yun; Hsu, Jong-Ping

2018-01-01

Based on baryon charge conservation and a generalized Yang-Mills symmetry for Abelian (and non-Abelian) groups, we discuss a new baryonic gauge field and its linear potential for two point-like baryon charges. The force between two point-like baryons is repulsive, extremely weak and independent of distance. However, for two extended baryonic systems, we have a dominant linear force α r. Thus, only in the later stage of the cosmic evolution, when two baryonic galaxies are separated by an extremely large distance, the new repulsive baryonic force can overcome the gravitational attractive force. Such a model provides a gauge-field-theoretic understanding of the late-time accelerated cosmic expansion. The baryonic force can be tested by measuring the accelerated Wu-Doppler frequency shifts of supernovae at different distances.

CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca(2+)-ATPase.

PubMed

Komuro, Yasuaki; Re, Suyong; Kobayashi, Chigusa; Muneyuki, Eiro; Sugita, Yuji

2014-09-09

Adenosine triphosphate (ATP) is an indispensable energy source in cells. In a wide variety of biological phenomena like glycolysis, muscle contraction/relaxation, and active ion transport, chemical energy released from ATP hydrolysis is converted to mechanical forces to bring about large-scale conformational changes in proteins. Investigation of structure-function relationships in these proteins by molecular dynamics (MD) simulations requires modeling of ATP in solution and ATP bound to proteins with accurate force-field parameters. In this study, we derived new force-field parameters for the triphosphate moiety of ATP based on the high-precision quantum calculations of methyl triphosphate. We tested our new parameters on membrane-embedded sarcoplasmic reticulum Ca(2+)-ATPase and four soluble proteins. The ATP-bound structure of Ca(2+)-ATPase remains stable during MD simulations, contrary to the outcome in shorter simulations using original parameters. Similar results were obtained with the four ATP-bound soluble proteins. The new force-field parameters were also tested by investigating the range of conformations sampled during replica-exchange MD simulations of ATP in explicit water. Modified parameters allowed a much wider range of conformational sampling compared with the bias toward extended forms with original parameters. A diverse range of structures agrees with the broad distribution of ATP conformations in proteins deposited in the Protein Data Bank. These simulations suggest that the modified parameters will be useful in studies of ATP in solution and of the many ATP-utilizing proteins.

Rapid parameterization of small molecules using the Force Field Toolkit.

PubMed

Mayne, Christopher G; Saam, Jan; Schulten, Klaus; Tajkhorshid, Emad; Gumbart, James C

2013-12-15

The inability to rapidly generate accurate and robust parameters for novel chemical matter continues to severely limit the application of molecular dynamics simulations to many biological systems of interest, especially in fields such as drug discovery. Although the release of generalized versions of common classical force fields, for example, General Amber Force Field and CHARMM General Force Field, have posited guidelines for parameterization of small molecules, many technical challenges remain that have hampered their wide-scale extension. The Force Field Toolkit (ffTK), described herein, minimizes common barriers to ligand parameterization through algorithm and method development, automation of tedious and error-prone tasks, and graphical user interface design. Distributed as a VMD plugin, ffTK facilitates the traversal of a clear and organized workflow resulting in a complete set of CHARMM-compatible parameters. A variety of tools are provided to generate quantum mechanical target data, setup multidimensional optimization routines, and analyze parameter performance. Parameters developed for a small test set of molecules using ffTK were comparable to existing CGenFF parameters in their ability to reproduce experimentally measured values for pure-solvent properties (<15% error from experiment) and free energy of solvation (±0.5 kcal/mol from experiment). Copyright © 2013 Wiley Periodicals, Inc.

Reconstruction and separation of vibratory field using structural holography

NASA Astrophysics Data System (ADS)

Chesnais, C.; Totaro, N.; Thomas, J.-H.; Guyader, J.-L.

2017-02-01

A method for reconstructing and separating vibratory field on a plate-like structure is presented. The method, called "Structural Holography" is derived from classical Near-field Acoustic Holography (NAH) but in the vibratory domain. In this case, the plate displacement is measured on one-dimensional lines (the holograms) and used to reconstruct the entire two-dimensional displacement field. As a consequence, remote measurements on non directly accessible zones are possible with Structural Holography. Moreover, as it is based on the decomposition of the field into forth and back waves, Structural Holography permits to separate forces in the case of multi-sources excitation. The theoretical background of the Structural Holography method is described first. Then, to illustrate the process and the possibilities of Structural Holography, the academic test case of an infinite plate excited by few point forces is presented. With the principle of vibratory field separation, the displacement fields produced by each point force separately is reconstructed. However, the displacement field is not always meaningful and some additional treatments are mandatory to localize the position of point forces for example. From the simple example of an infinite plate, a post-processing based on the reconstruction of the structural intensity field is thus proposed. Finally, Structural Holography is generalized to finite plates and applied to real experimental measurements

Mechanical testing and development of the helical field coil joint for the Advanced Toroidal Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, B.E.; Bryan, W.E.; Goranson, P.L.

1985-01-01

The helical field (HF) coil set for the Advanced Toroidal Facility (ATF) is an M = 12, l = 2, constant-ratio torsatron winding consisting of 2 coils, each with 14 turns of heavy copper conductor. The coils are divided into 24 identical segments to facilitate fabrication and minimize the assembly schedule. The segments are connected across through-bolted lap joints that must carry up to 124,000 A per turn for 5 s or 62,500 A steady-state. In addition, the joints must carry the high magnetic and thermal loads induced in the conductor and still fit within the basic 140- by 30-mmmore » copper envelope. Extensive testing and development were undertaken to verify and refine the basic joint design. Tests included assembly force and clamping force for various types of misalignment; joint resistance as a function of clamping force; clamp bolt relaxation due to thermal cycling; fatigue testing of full-size, multiturn joint prototypes; and low-cycle fatigue and tensile tests of annealed CDA102 copper. The required performance parameters and actual test results, as well as the final joint configuration, are presented. 2 refs., 9 figs., 4 tabs.« less

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

PubMed

Stachura, Slawomir S; Malajczuk, Chris J; Mancera, Ricardo L

2018-06-25

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields. Graphical abstract Hydration structure within hydrogen-bonding distance around a DMSOmolecule.

Bolt-Tension Sensor

NASA Technical Reports Server (NTRS)

Goldie, James H.; Bushko, Dariusz A.; Gerver, Michael J.

1995-01-01

In technique for measuring tensile force of bolt, specially fabricated magnetostrictive washer used as force transducer. Compact, portable inductive electronic sensor placed against washer to measure tension force. New system provides accurate, economical, and convenient way to measure bolt tension in field. Measurements on test assembly shows that tension can be measured to accuracy of about plus or minus 1 percent of load capacity of typical bolt.

Electrostatic forces for personnel restraints

NASA Technical Reports Server (NTRS)

Ashby, N.; Ciciora, J.; Gardner, R.; Porter, K.

1977-01-01

The feasibility of utilizing electrostatic forces for personnel retention devices on exterior spacecraft surfaces was analyzed. The investigation covered: (1) determination of the state of the art; (2) analysis of potential adhesion surfaces; (3) safety considerations for personnel; (4) electromagnetic force field determination and its effect on spacecraft instrumentation; and (5) proposed advances to current technology based on documentation review, analyses, and experimental test data.

Comparison of ISRU Excavation System Model Blade Force Methodology and Experimental Results

NASA Technical Reports Server (NTRS)

Gallo, Christopher A.; Wilkinson, R. Allen; Mueller, Robert P.; Schuler, Jason M.; Nick, Andrew J.

2010-01-01

An Excavation System Model has been written to simulate the collection and transportation of regolith on the Moon. The calculations in this model include an estimation of the forces on the digging tool as a result of excavation into the regolith. Verification testing has been performed and the forces recorded from this testing were compared to the calculated theoretical data. A prototype lunar vehicle built at the NASA Johnson Space Center (JSC) was tested with a bulldozer type blade developed at the NASA Kennedy Space Center (KSC) attached to the front. This is the initial correlation of actual field test data to the blade forces calculated by the Excavation System Model and the test data followed similar trends with the predicted values. This testing occurred in soils developed at the NASA Glenn Research Center (GRC) which are a mixture of different types of sands and whose soil properties have been well characterized. Three separate analytical models are compared to the test data.

A New Facility for Testing Superconducting Solenoid Magnets with Large Fringe Fields at Fermilab

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orris, D.; Carcagno, R.; Nogiec, J.

2013-09-01

Testing superconducting solenoid with no iron flux return can be problematic for a magnet test facility due to the large magnetic fringe fields generated. These large external fields can interfere with the operation of equipment while precautions must be taken for personnel supporting the test. The magnetic forces between the solenoid under test and the external infrastructure must also be taken under consideration. A new test facility has been designed and built at Fermilab specifically for testing superconducting magnets with large external fringe fields. This paper discusses the test stand design, capabilities, and details of the instrumentation and controls withmore » data from the first solenoid tested in this facility: the Muon Ionization Cooling Experiment (MICE) coupling coil.« less

Enhancement of axial momentum lost to the radial wall by the upstream magnetic field in a helicon source

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Ando, Akira

2017-05-01

Individual measurements of forces exerted to an upstream back wall, a radial source wall, and a magnetic field of a helicon plasma thruster, which has two solenoids upstream and downstream of a radiofrequency antenna, are precisely measured. Two different structures of magnetic field lines in the source are tested, where the solenoid current is supplied to either only the downstream solenoid or to both the solenoids. It is observed that the high density plasma exists upstream of the rf antenna when both the solenoids are powered, while the maximum density exists near the rf antenna when only the downstream solenoid is powered. Although the force exerted to the back wall is increased for the two solenoids case, the axial momentum lost to the radial wall is simultaneously enhanced; then the total force exerted to the whole structure of the thruster is found to be very similar for the two magnetic field configurations. It is shown that the individual force measurement provides useful information on the plasma momentum interacting with the physical boundaries and the magnetic fields.

Fabrication and investigation on field-dependent properties of natural rubber based magneto-rheological elastomer isolator

NASA Astrophysics Data System (ADS)

Ain Abd Wahab, Nurul; Amri Mazlan, Saiful; Ubaidillah; Kamaruddin, Shamsul; Intan Nik Ismail, Nik; Choi, Seung-Bok; Haziq Rostam Sharif, Amirul

2016-10-01

This study presents a laminated magnetorheological elastomer (MRE) isolator which applies to vibration control in practice. The proposed isolator is fabricated with multilayer MRE sheets associated with the natural rubber (NR) as a matrix, and steel plates. The fabricated MRE isolator is then magnetically analysed to achieve high magnetic field intensity which can produce high damping force required for effective vibration control. Subsequently, the NR-based MRE specimen is tested to identify the field-dependent rheological properties such as storage modulus with 60 weight percentage of carbonyl iron particles. It is shown from this test that the MR effect of MRE specimen is quantified to reach up to 120% at 0.8 T. Following the design stage, the electromagnetic simulation using the finite element method magnetic (FEMM) software is carried out for analysing the magnetic flux distribution in the laminated MRE isolator. The laminated MRE isolator is then examined to a series of compression for static and dynamic test under various applied currents using the dynamic fatigue machine and biaxial dynamic testing machine. It is shown that the static compression force is increased by 14.5% under strong magnetic field compared to its off-state. Meanwhile, the dynamic compression test results show that the force increase of the laminated MRE isolator is up to 16% and 7% for low and high frequency respectively. From the results presented in this work, it is demonstrated that the full-scale concept of the MRE isolator can be one of the potential candidates for vibration control applications by tunability of the dynamic stiffness.

ASTROPHYSICS. Atom-interferometry constraints on dark energy.

PubMed

Hamilton, P; Jaffe, M; Haslinger, P; Simmons, Q; Müller, H; Khoury, J

2015-08-21

If dark energy, which drives the accelerated expansion of the universe, consists of a light scalar field, it might be detectable as a "fifth force" between normal-matter objects, in potential conflict with precision tests of gravity. Chameleon fields and other theories with screening mechanisms, however, can evade these tests by suppressing the forces in regions of high density, such as the laboratory. Using a cesium matter-wave interferometer near a spherical mass in an ultrahigh-vacuum chamber, we reduced the screening mechanism by probing the field with individual atoms rather than with bulk matter. We thereby constrained a wide class of dark energy theories, including a range of chameleon and other theories that reproduce the observed cosmic acceleration. Copyright © 2015, American Association for the Advancement of Science.

Ab initio protein structure assembly using continuous structure fragments and optimized knowledge-based force field.

PubMed

Xu, Dong; Zhang, Yang

2012-07-01

Ab initio protein folding is one of the major unsolved problems in computational biology owing to the difficulties in force field design and conformational search. We developed a novel program, QUARK, for template-free protein structure prediction. Query sequences are first broken into fragments of 1-20 residues where multiple fragment structures are retrieved at each position from unrelated experimental structures. Full-length structure models are then assembled from fragments using replica-exchange Monte Carlo simulations, which are guided by a composite knowledge-based force field. A number of novel energy terms and Monte Carlo movements are introduced and the particular contributions to enhancing the efficiency of both force field and search engine are analyzed in detail. QUARK prediction procedure is depicted and tested on the structure modeling of 145 nonhomologous proteins. Although no global templates are used and all fragments from experimental structures with template modeling score >0.5 are excluded, QUARK can successfully construct 3D models of correct folds in one-third cases of short proteins up to 100 residues. In the ninth community-wide Critical Assessment of protein Structure Prediction experiment, QUARK server outperformed the second and third best servers by 18 and 47% based on the cumulative Z-score of global distance test-total scores in the FM category. Although ab initio protein folding remains a significant challenge, these data demonstrate new progress toward the solution of the most important problem in the field. Copyright © 2012 Wiley Periodicals, Inc.

A Highly Resolved Large-Eddy Simulation of a Wind Turbine using an Actuator Line Model with Optimal Body Force Projection

DOE PAGES

Martinez-Tossas, Luis A.; Churchfield, Matthew J.; Meneveau, Charles

2016-10-03

When representing the blade aerodynamics with rotating actuator lines, the computed forces have to be projected back to the CFD flow field as a volumetric body force. That has been done in the past with a geometrically simple uniform three-dimensional Gaussian at each point along the blade. Here, we argue that the body force can be shaped in a way that better predicts the blade local flow field, the blade load distribution, and the formation of the tip/root vortices. In previous work, we have determined the optimal scales of circular and elliptical Gaussian kernels that best reproduce the local flowmore » field in two-dimensions. Lastly, in this work we extend the analysis and applications by considering the full three-dimensional blade to test our hypothesis in a highly resolved Large Eddy Simulation.« less

A Highly Resolved Large-Eddy Simulation of a Wind Turbine using an Actuator Line Model with Optimal Body Force Projection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinez-Tossas, Luis A.; Churchfield, Matthew J.; Meneveau, Charles

When representing the blade aerodynamics with rotating actuator lines, the computed forces have to be projected back to the CFD flow field as a volumetric body force. That has been done in the past with a geometrically simple uniform three-dimensional Gaussian at each point along the blade. Here, we argue that the body force can be shaped in a way that better predicts the blade local flow field, the blade load distribution, and the formation of the tip/root vortices. In previous work, we have determined the optimal scales of circular and elliptical Gaussian kernels that best reproduce the local flowmore » field in two-dimensions. Lastly, in this work we extend the analysis and applications by considering the full three-dimensional blade to test our hypothesis in a highly resolved Large Eddy Simulation.« less

Modification and optimization of the united-residue (UNRES) potential-energy function for canonical simulations. I. Temperature dependence of the effective energy function and tests of the optimization method with single training proteins

PubMed Central

Liwo, Adam; Khalili, Mey; Czaplewski, Cezary; Kalinowski, Sebastian; Ołdziej, Stanisław; Wachucik, Katarzyna; Scheraga, Harold A.

2011-01-01

We report the modification and parameterization of the united-residue (UNRES) force field for energy-based protein-structure prediction and protein-folding simulations. We tested the approach on three training proteins separately: 1E0L (β), 1GAB (α), and 1E0G (α + β). Heretofore, the UNRES force field had been designed and parameterized to locate native-like structures of proteins as global minima of their effective potential-energy surfaces, which largely neglected the conformational entropy because decoys composed of only lowest-energy conformations were used to optimize the force field. Recently, we developed a mesoscopic dynamics procedure for UNRES, and applied it with success to simulate protein folding pathways. How ever, the force field turned out to be largely biased towards α-helical structures in canonical simulations because the conformational entropy had been neglected in the parameterization. We applied the hierarchical optimization method developed in our earlier work to optimize the force field, in which the conformational space of a training protein is divided into levels each corresponding to a certain degree of native-likeness. The levels are ordered according to increasing native-likeness; level 0 corresponds to structures with no native-like elements and the highest level corresponds to the fully native-like structures. The aim of optimization is to achieve the order of the free energies of levels, decreasing as their native-likeness increases. The procedure is iterative, and decoys of the training protein(s) generated with the energy-function parameters of the preceding iteration are used to optimize the force field in a current iteration. We applied the multiplexing replica exchange molecular dynamics (MREMD) method, recently implemented in UNRES, to generate decoys; with this modification, conformational entropy is taken into account. Moreover, we optimized the free-energy gaps between levels at temperatures corresponding to a predominance of folded or unfolded structures, as well as to structures at the putative folding-transition temperature, changing the sign of the gaps at the transition temperature. This enabled us to obtain force fields characterized by a single peak in the heat capacity at the transition temperature. Furthermore, we introduced temperature dependence to the UNRES force field; this is consistent with the fact that it is a free-energy and not a potential-energy function. PMID:17201450

FIELD-SCALE EVALUATION OF IN SITU COSOLVENT FLUSHING FOR ENCHANCED AQUIFER REMEDIATION

EPA Science Inventory

A comprehensive, field-scale evaluation of in situ cosolvent flushing for enhanced remediation of nonaqueous phase liquid (NAPL)-contaminated aquifers was performed in a hydraulically isolated test cell (about 4.3 m x 3.6 m) constructed at a field site at Hill Air Force Base, Uta...

Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field

PubMed Central

Shen, Hujun; Czaplewski, Cezary; Liwo, Adam; Scheraga, Harold A.

2009-01-01

The kinetic-trapping problem in simulating protein folding can be overcome by using a Replica Exchange Method (REM). However, in implementing REM in molecular dynamics simulations, synchronization between processors on parallel computers is required, and communication between processors limits its ability to sample conformational space in a complex system efficiently. To minimize communication between processors during the simulation, a Serial Replica Exchange Method (SREM) has been proposed recently by Hagan et al. (J. Phys. Chem. B 2007, 111, 1416–1423). Here, we report the implementation of this new SREM algorithm with our physics-based united-residue (UNRES) force field. The method has been tested on the protein 1E0L with a temperature-independent UNRES force field and on terminally blocked deca-alanine (Ala10) and 1GAB with the recently introduced temperature-dependent UNRES force field. With the temperature-independent force field, SREM reproduces the results of REM but is more efficient in terms of wall-clock time and scales better on distributed-memory machines. However, exact application of SREM to the temperature-dependent UNRES algorithm requires the determination of a four-dimensional distribution of UNRES energy components instead of a one-dimensional energy distribution for each temperature, which is prohibitively expensive. Hence, we assumed that the temperature dependence of the force field can be ignored for neighboring temperatures. This version of SREM worked for Ala10 which is a simple system but failed to reproduce the thermodynamic results as well as regular REM on the more complex 1GAB protein. Hence, SREM can be applied to the temperature-independent but not to the temperature-dependent UNRES force field. PMID:20011673

Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies.

PubMed

Kührová, Petra; Best, Robert B; Bottaro, Sandro; Bussi, Giovanni; Šponer, Jiří; Otyepka, Michal; Banáš, Pavel

2016-09-13

The computer-aided folding of biomolecules, particularly RNAs, is one of the most difficult challenges in computational structural biology. RNA tetraloops are fundamental RNA motifs playing key roles in RNA folding and RNA-RNA and RNA-protein interactions. Although state-of-the-art Molecular Dynamics (MD) force fields correctly describe the native state of these tetraloops as a stable free-energy basin on the microsecond time scale, enhanced sampling techniques reveal that the native state is not the global free energy minimum, suggesting yet unidentified significant imbalances in the force fields. Here, we tested our ability to fold the RNA tetraloops in various force fields and simulation settings. We employed three different enhanced sampling techniques, namely, temperature replica exchange MD (T-REMD), replica exchange with solute tempering (REST2), and well-tempered metadynamics (WT-MetaD). We aimed to separate problems caused by limited sampling from those due to force-field inaccuracies. We found that none of the contemporary force fields is able to correctly describe folding of the 5'-GAGA-3' tetraloop over a range of simulation conditions. We thus aimed to identify which terms of the force field are responsible for this poor description of TL folding. We showed that at least two different imbalances contribute to this behavior, namely, overstabilization of base-phosphate and/or sugar-phosphate interactions and underestimated stability of the hydrogen bonding interaction in base pairing. The first artifact stabilizes the unfolded ensemble, while the second one destabilizes the folded state. The former problem might be partially alleviated by reparametrization of the van der Waals parameters of the phosphate oxygens suggested by Case et al., while in order to overcome the latter effect we suggest local potentials to better capture hydrogen bonding interactions.

A Lifting-Surface Program for Contrarotating Propellers

DTIC Science & Technology

1989-04-01

computer program for a set the force and induced flow field could be determined . of CR propellers has been developed based on a modi- The variations of...and their methods. To determine the forces and induced Nelson’s lifting life programs use the same approach, flow field, they applied lifting-line...Velocimetry (LDV). The propeller set, designed wake should be exactly the same as the hub geometry, to operate in uniform flow , was tested in the DTRC The

Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Dayle MA; Xiong, Yijia; Straatsma, TP

2012-05-09

Classical molecular force-field parameters describing the structure and motion of metal clusters in [NiFe] hydrogenase enzymes can be used to compare the dynamics and thermodynamics of [NiFe] under different oxidation, protonation, and ligation circumstances. Using density functional theory (DFT) calculations of small model clusters representative of the active site and the proximal, medial, and distal Fe/S metal centers and their attached protein side chains, we have calculated classical force-field parameters for [NiFe] in reduced and oxidized states, including internal coordinates, force constants, and atom-centered charges. Derived force constants revealed that cysteinate ligands bound to the metal ions are more flexiblemore » in the Ni-B active site, which has a bridging hydroxide ligand, than in the Ni-C active site, which has a bridging hydride. Ten nanosecond all-atom, explicit-solvent MD simulations of [NiFe] hydrogenase in oxidized and reduced catalytic states established the stability of the derived force-field parameters in terms of C{alpha} and metal cluster fluctuations. Average active site structures from the protein MD simulations are consistent with [NiFe] structures from the Protein Data Bank, suggesting that the derived force-field parameters are transferrable to other hydrogenases beyond the structure used for testing. A comparison of experimental H{sub 2}-production rates demonstrated a relationship between cysteinate side chain rotation and activity, justifying the use of a fully dynamic model of [NiFe] metal cluster motion.« less

Ground-Handling Forces on a 1/40-scale Model of the U. S. Airship "Akron."

NASA Technical Reports Server (NTRS)

Silverstein, Abe; Gulick, B G

1937-01-01

This report presents the results of full-scale wind tunnel tests conducted to determine the ground-handling forces on a 1/40-scale model of the U. S. Airship "Akron." Ground-handling conditions were simulated by establishing a velocity gradient above a special ground board in the tunnel comparable with that encountered over a landing field. The tests were conducted at Reynolds numbers ranging from 5,000,000 to 19,000,000 at each of six angles of yaw between 0 degree and 180 degrees and at four heights of the model above the ground board. The ground-handling forces vary greatly with the angle of yaw and reach large values at appreciable angles of yaw. Small changes in height, pitch, or roll did not critically affect the forces on the model. In the range of Reynolds numbers tested, no significant variation of the forces with the scale was disclosed.

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

Structural frequency functions for an impulsive, distributed forcing function

NASA Technical Reports Server (NTRS)

Bateman, Vesta I.

1987-01-01

The response of a penetrator structure to a spatially distributed mechanical impulse with a magnitude approaching field test force levels (1-2 Mlb) were measured. The frequency response function calculated from the response to this unique forcing function is compared to frequency response functions calculated from response to point forces of about 2000 pounds. The results show that the strain gages installed on the penetrator case respond similiarly to a point, axial force and to a spatially distributed, axial force. This result suggests that the distributed axial force generated in a penetration event may be reconstructed as a point axial force when the penetrator behaves in linear manner.

Propfan test assessment testbed aircraft stability and control/performance 1/9-scale wind tunnel tests

NASA Technical Reports Server (NTRS)

Little, B. H., Jr.; Tomlin, K. H.; Aljabri, A. S.; Mason, C. A.

1988-01-01

One-ninth scale wind tunnel model tests of the Propfan Test Assessment (PTA) aircraft were performed in three different NASA facilities. Wing and propfan nacelle static pressures, model forces and moments, and flow field at the propfan plane were measured in these tests. Tests started in June 1985 and were completed in January 1987. These data were needed to assure PTA safety of flight, predict PTA performance, and validate analytical codes that will be used to predict flow fields in which the propfan will operate.

Magnetic Helicity Estimations in Models and Observations of the Solar Magnetic Field. III. Twist Number Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Y.; Pariat, E.; Moraitis, K.

We study the writhe, twist, and magnetic helicity of different magnetic flux ropes, based on models of the solar coronal magnetic field structure. These include an analytical force-free Titov–Démoulin equilibrium solution, non-force-free magnetohydrodynamic simulations, and nonlinear force-free magnetic field models. The geometrical boundary of the magnetic flux rope is determined by the quasi-separatrix layer and the bottom surface, and the axis curve of the flux rope is determined by its overall orientation. The twist is computed by the Berger–Prior formula, which is suitable for arbitrary geometry and both force-free and non-force-free models. The magnetic helicity is estimated by the twistmore » multiplied by the square of the axial magnetic flux. We compare the obtained values with those derived by a finite volume helicity estimation method. We find that the magnetic helicity obtained with the twist method agrees with the helicity carried by the purely current-carrying part of the field within uncertainties for most test cases. It is also found that the current-carrying part of the model field is relatively significant at the very location of the magnetic flux rope. This qualitatively explains the agreement between the magnetic helicity computed by the twist method and the helicity contributed purely by the current-carrying magnetic field.« less

Chameleons with field-dependent couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brax, Philippe; Bruck, Carsten van de; Mota, David F.

2010-10-15

Certain scalar-tensor theories exhibit the so-called chameleon mechanism, whereby observational signatures of scalar fields are hidden by a combination of self-interactions and interactions with ambient matter. Not all scalar-tensor theories exhibit such a chameleon mechanism, which has been originally found in models with inverse power runaway potentials and field-independent couplings to matter. In this paper we investigate field theories with field-dependent couplings and a power-law potential for the scalar field. We show that the theory indeed is a chameleon field theory. We find the thin-shell solution for a spherical body and investigate the consequences for Eoet-Wash experiments, fifth-force searches andmore » Casimir-force experiments. Requiring that the scalar field evades gravitational tests, we find that the coupling is sensitive to a mass scale which is of order of the Hubble scale today.« less

Multiple degree-of-freedom force and moment measurement for static propulsion testing using magnetic suspension technology

NASA Technical Reports Server (NTRS)

Stuart, Keith; Bartosh, Blake

1993-01-01

Innovative Information Systems (IIS), Inc. is in the process of designing and fabricating a high bandwidth force and moment measuring device (i.e. the Magnetic Thruster Test Stand). This device will use active magnetic suspension to allow direct measurements of the forces and torques generated by the rocket engines of the missile under test. The principle of operation of the Magnetic Thruster Test Stand (MTTS) is based on the ability to perform very precise, high bandwidth force and position measurements on an object suspended in a magnetic field. This ability exists due to the fact that the digital servo control mechanism that performs the magnetic suspension uses high bandwidth (10 kHz) position data (via an eddy-current proximity sensor) to determine the amount of force required to maintain stable suspension at a particular point. This force is converted into required electromagnet coil current, which is then output to a current amplifier driving the coils. A discussion of how the coil current and magnetic gap distance (the distance between the electromagnet and the object being suspended) is used to determine the forces being applied from the suspended assembly is presented.

Electrostatic fuel conditioning of internal combustion engines

NASA Technical Reports Server (NTRS)

Gold, P. I.

1982-01-01

Diesel engines were tested to determine if they are influenced by the presence of electrostatic and magnetic fields. Field forces were applied in a variety of configurations including pretreatment of the fuel and air, however, no affect on engine performance was observed.

Measurements of pressures on the wing of an aircraft model during steady rotation

NASA Technical Reports Server (NTRS)

Martin, Colin A.; Gage, Peter J.; Hultberg, Randy S.; Bowman, James S., Jr.

1990-01-01

An investigation has been conducted in the Spin Tunnel Facility at the NASA Langley Research Center to measure the pressures on the wing surfaces of a model of a Basic Training Aircraft during steady rotation. The tests were made to determine the nature of the wing pressure distribution during rotations typical of spin entry and steady spin. Comparisons are made between the forces and moments obtained from integrating the pressure field with those measured directly during rotary balance force tests. The results are also compared with estimates determined from a simple numerical model of the wing aerodynamic forces.

A Job-Oriented Reading Program for the Air Force: Development and Field Evaluation.

DTIC Science & Technology

1977-05-01

spent in a conventional classroom setting, working on word power and phonics. At the end of the week, a diagnostic test is administered and the...and " soft " systems procedures in the Air Force. 3. The candidate career fields should have a large number of job incumbents, and be well represented...written information on page 47, where does the integral brake system obtain braking power ?". For an example of a complete Narrative worksheet, see Figure

The current and future status of the concealed information test for field use.

PubMed

Matsuda, Izumi; Nittono, Hiroshi; Allen, John J B

2012-01-01

The Concealed Information Test (CIT) is a psychophysiological technique for examining whether a person has knowledge of crime-relevant information. Many laboratory studies have shown that the CIT has good scientific validity. However, the CIT has seldom been used for actual criminal investigations. One successful exception is its use by the Japanese police. In Japan, the CIT has been widely used for criminal investigations, although its probative force in court is not strong. In this paper, we first review the current use of the field CIT in Japan. Then, we discuss two possible approaches to increase its probative force: sophisticated statistical judgment methods and combining new psychophysiological measures with classic autonomic measures. On the basis of these considerations, we propose several suggestions for future practice and research involving the field CIT.

The Current and Future Status of the Concealed Information Test for Field Use

PubMed Central

Matsuda, Izumi; Nittono, Hiroshi; Allen, John J. B.

2012-01-01

The Concealed Information Test (CIT) is a psychophysiological technique for examining whether a person has knowledge of crime-relevant information. Many laboratory studies have shown that the CIT has good scientific validity. However, the CIT has seldom been used for actual criminal investigations. One successful exception is its use by the Japanese police. In Japan, the CIT has been widely used for criminal investigations, although its probative force in court is not strong. In this paper, we first review the current use of the field CIT in Japan. Then, we discuss two possible approaches to increase its probative force: sophisticated statistical judgment methods and combining new psychophysiological measures with classic autonomic measures. On the basis of these considerations, we propose several suggestions for future practice and research involving the field CIT. PMID:23205018

Mice with Sort1 deficiency display normal cognition but elevated anxiety-like behavior.

PubMed

Ruan, Chun-Sheng; Yang, Chun-Rui; Li, Jia-Yi; Luo, Hai-Yun; Bobrovskaya, Larisa; Zhou, Xin-Fu

2016-07-01

Exposure to stressful life events plays a central role in the development of mood disorders in vulnerable individuals. However, the mechanisms that link mood disorders to stress are poorly understood. Brain-derived neurotrophic factor (BDNF) has long been implicated in positive regulation of depression and anxiety, while its precursor (proBDNF) recently showed an opposing effect on such mental illnesses. P75(NTR) and sortilin are co-receptors of proBDNF, however, the role of these receptors in mood regulation is not established. Here, we aimed to investigate the role of sortilin in regulating mood-related behaviors and its role in the proBDNF-mediated mood abnormality in mice. We found that sortilin was up-regulated in neocortex (by 78.3%) and hippocampus (by 111%) of chronically stressed mice as assessed by western blot analysis. These changes were associated with decreased mobility in the open field test and increased depression-like behavior in the forced swimming test. We also found that sortilin deficiency in mice resulted in hyperlocomotion in the open field test and increased anxiety-like behavior in both the open field and elevated plus maze tests. No depression-like behavior in the forced swimming test and no deficit in spatial cognition in the Morris water maze test were found in the Sort1-deficient mice. Moreover, the intracellular and extracellular levels of mature BDNF and proBDNF were not changed when sortilin was absent in vivo and in vitro. Finally, we found that both WT and Sort1-deficient mice injected with proBDNF in lateral ventricle displayed increased depression-like behavior in the forced swimming test but not anxiety-like behaviors in the open field and elevated plus maze tests. The present study suggests that sortilin functions as a negative regulator of mood performance and can be a therapeutic target for the treatment of mental illness. Crown Copyright © 2016. Published by Elsevier Inc. All rights reserved.

Hydrologic transport of depleted uranium associated with open air dynamic range testing at Los Alamos National Laboratory, New Mexico, and Eglin Air Force Base, Florida

DOE Office of Scientific and Technical Information (OSTI.GOV)

Becker, N.M.; Vanta, E.B.

Hydrologic investigations on depleted uranium fate and transport associated with dynamic testing activities were instituted in the 1980`s at Los Alamos National Laboratory and Eglin Air Force Base. At Los Alamos, extensive field watershed investigations of soil, sediment, and especially runoff water were conducted. Eglin conducted field investigations and runoff studies similar to those at Los Alamos at former and active test ranges. Laboratory experiments complemented the field investigations at both installations. Mass balance calculations were performed to quantify the mass of expended uranium which had transported away from firing sites. At Los Alamos, it is estimated that more thanmore » 90 percent of the uranium still remains in close proximity to firing sites, which has been corroborated by independent calculations. At Eglin, we estimate that 90 to 95 percent of the uranium remains at test ranges. These data demonstrate that uranium moves slowly via surface water, in both semi-arid (Los Alamos) and humid (Eglin) environments.« less

Ab Initio Protein Structure Assembly Using Continuous Structure Fragments and Optimized Knowledge-based Force Field

PubMed Central

Xu, Dong; Zhang, Yang

2012-01-01

Ab initio protein folding is one of the major unsolved problems in computational biology due to the difficulties in force field design and conformational search. We developed a novel program, QUARK, for template-free protein structure prediction. Query sequences are first broken into fragments of 1–20 residues where multiple fragment structures are retrieved at each position from unrelated experimental structures. Full-length structure models are then assembled from fragments using replica-exchange Monte Carlo simulations, which are guided by a composite knowledge-based force field. A number of novel energy terms and Monte Carlo movements are introduced and the particular contributions to enhancing the efficiency of both force field and search engine are analyzed in detail. QUARK prediction procedure is depicted and tested on the structure modeling of 145 non-homologous proteins. Although no global templates are used and all fragments from experimental structures with template modeling score (TM-score) >0.5 are excluded, QUARK can successfully construct 3D models of correct folds in 1/3 cases of short proteins up to 100 residues. In the ninth community-wide Critical Assessment of protein Structure Prediction (CASP9) experiment, QUARK server outperformed the second and third best servers by 18% and 47% based on the cumulative Z-score of global distance test-total (GDT-TS) scores in the free modeling (FM) category. Although ab initio protein folding remains a significant challenge, these data demonstrate new progress towards the solution of the most important problem in the field. PMID:22411565

Force feedback delay affects perception of stiffness but not action, and the effect depends on the hand used but not on the handedness.

PubMed

Leib, Raz; Rubin, Inbar; Nisky, Ilana

2018-05-16

Interaction with an object often requires the estimation of its mechanical properties. We examined whether the hand that is used to interact with the object and their handedness affected people's estimation of these properties using stiffness estimation as a test case. We recorded participants' responses on a stiffness discrimination of a virtual elastic force field and the grip force applied on the robotic device during the interaction. In half of the trials, the robotic device delayed the participants' force feedback. Consistent with previous studies, delayed force feedback biased the perceived stiffness of the force field. Interestingly, in both left-handed and right-handed participants, for the delayed force field, there was even less perceived stiffness when participants used their left hand than their right hand. This result supports the idea that haptic processing is affected by laterality in the brain, not by handedness. Consistent with previous studies, participants adjusted their applied grip force according to the correct size and timing of the load force regardless of the hand that was used, the handedness, or the delay. This suggests that in all these conditions, participants were able to form an accurate internal representation of the anticipated trajectory of the load force (size and timing) and that this representation was used for accurate control of grip force independently of the perceptual bias. Thus, these results provide additional evidence for the dissociation between action and perception in the processing of delayed information.

Re-evaluation of the interrelationships among the behavioral tests in rats exposed to chronic unpredictable mild stress

PubMed Central

Hu, Congli; Luo, Ying; Wang, Hong; Kuang, Shengnan; Liang, Guojuan; Yang, Yang; Mai, Shaoshan; Yang, Junqing

2017-01-01

The chronic unpredictable mild stress model of depression has been widely used as an experimental tool to investigate human psychopathology. Our objective was to provide an update on the validity and reliability of the chronic unpredictable mild stress model, by analyzing the interrelationships among the indexes using stepwise discriminant analysis and Pearson correlation coefficient to examine the possible combinations. We evaluated the depressive rats in both the presence and the absence of chronic unpredictable mild stress, using weight change, percentage of sucrose preference, coat state, splash test, open-field test, elevated plus-maze test, forced swimming test, and Morris water maze test. The results showed that 6-week-long chronic unpredictable mild stress produces significant depression and anxiety-like behavior. The combination of body weight change, percentage of sucrose preference, coat state score, open-field score, grooming latency of splash test, immobility time in force swimming test, and platform crossing in the Morris water maze test can effectively discriminate between normal and chronic unpredictable mild stress rats. Strong interrelationships were noted among these indexes in both open-field test and elevated plus-maze test. In conclusion, there might be certain criteria for the combination of behavioral endpoints, which is advantageous to more effectively and reliably assess the chronic unpredictable mild stress induced depression model. PMID:28931086

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

PubMed

Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

2012-01-10

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

PubMed Central

2011-01-01

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields. PMID:22241968

Towards an on-chip platform for the controlled application of forces via magnetic particles: A novel device for mechanobiology

NASA Astrophysics Data System (ADS)

Monticelli, M.; Albisetti, E.; Petti, D.; Conca, D. V.; Falcone, M.; Sharma, P. P.; Bertacco, R.

2015-05-01

In-vitro tests and analyses are of fundamental importance for investigating biological mechanisms in cells and bio-molecules. The controlled application of forces to activate specific bio-pathways and investigate their effects, mimicking the role of the cellular environment, is becoming a prominent approach in this field. In this work, we present a non-invasive magnetic on-chip platform which allows for the manipulation of magnetic particles, through micrometric magnetic conduits of Permalloy patterned on-chip. We show, from simulations and experiments, that this technology permits to exert a finely controlled force on magnetic beads along the chip surface. This force can be tuned from few to hundreds pN by applying a variable external magnetic field.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

Vibration and Acoustic Testing for Mars Micromission Spacecraft

NASA Technical Reports Server (NTRS)

Kern, Dennis L.; Scharton, Terry D.

1999-01-01

The objective of the Mars Micromission program being managed by the Jet Propulsion Laboratory (JPL) for NASA is to develop a common spacecraft that can carry telecommunications equipment and a variety of science payloads for exploration of Mars. The spacecraft will be capable of carrying robot landers and rovers, cameras, probes, balloons, gliders or aircraft, and telecommunications equipment to Mars at much lower cost than recent NASA Mars missions. The lightweight spacecraft (about 220 Kg mass) will be launched in a cooperative venture with CNES as a TWIN auxiliary payload on the Ariane 5 launch vehicle. Two or more Mars Micromission launches are planned for each Mars launch opportunity, which occur every 26 months. The Mars launch window for the first mission is November 1, 2002 through April 2003, which is planned to be a Mars airplane technology demonstration mission to coincide with the 100 year anniversary of the Kittyhawk flight. Several subsequent launches will create a telecommunications network orbiting Mars, which will provide for continuous communication with lenders and rovers on the Martian surface. Dedicated science payload flights to Mars are slated to start in 2005. This new cheaper and faster approach to Mars exploration calls for innovative approaches to the qualification of the Mars Micromission spacecraft for the Ariane 5 launch vibration and acoustic environments. JPL has in recent years implemented new approaches to spacecraft testing that may be effectively applied to the Mars Micromission. These include 1) force limited vibration testing, 2) combined loads, vibration and modal testing, and 3) direct acoustic testing. JPL has performed nearly 200 force limited vibration tests in the past 9 years; several of the tests were on spacecraft and large instruments, including the Cassini and Deep Space One spacecraft. Force limiting, which measures and limits the spacecraft base reaction force using triaxial force gages sandwiched between the spacecraft and the test fixture, alleviates the severe overtest at spacecraft resonances inherent in rigid fixture vibration tests. It has the distinct advantage over response limiting that the method is not dependent on the accuracy of a detailed dynamic model of the spacecraft. Combined loads, vibration, and modal testing were recently performed on the QuikSCAT spacecraft. The combined tests were performed in a single test setup per axis on a vibration shaker, reducing test time by a factor of two or three. Force gages were employed to measure the true c.g. acceleration of the spacecraft for structural loads verification using a sine burst test, to automatically notch random vibration test input accelerations at spacecraft resonances based on predetermined force limits, and to directly measure modal masses in a base drive modal test. In addition to these combined tests on the shaker, the QuikSCAT spacecraft was subjected to a direct field acoustic test by surrounding the spacecraft, still on the vibration shaker, with rock concert type acoustic speakers. Since the spacecraft contractor does not have a reverberant field acoustic test facility, performing a direct field acoustic test -saved the program nearly two weeks schedule time that would have been required for packing / unpacking and shipping of the spacecraft. This paper discusses the rationale behind and advantages of the above test approaches and provides examples of their actual implementation and comparisons to flight data. The applicability of the test approaches to Mars Micromission spacecraft qualification is discussed.

Consecutive learning of opposing unimanual motor tasks using the right arm followed by the left arm causes intermanual interference

PubMed Central

Thürer, Benjamin; Stein, Thorsten

2017-01-01

Intermanual transfer (motor memory generalization across arms) and motor memory interference (impairment of retest performance in consecutive motor learning) are well-investigated motor learning phenomena. However, the interplay of these phenomena remains elusive, i.e., whether intermanual interference occurs when two unimanual tasks are consecutively learned using different arms. Here, we examine intermanual interference when subjects consecutively adapt their right and left arm movements to novel dynamics. We considered two force field tasks A and B which were of the same structure but mirrored orientation (B = -A). The first test group (ABA-group) consecutively learned task A using their right arm and task B using their left arm before being retested for task A with their right arm. Another test group (AAA-group) learned only task A in the same right-left-right arm schedule. Control subjects learned task A using their right arm without intermediate left arm learning. All groups were able to adapt their right arm movements to force field A and both test groups showed significant intermanual transfer of this initial learning to the contralateral left arm of 21.9% (ABA-group) and 27.6% (AAA-group). Consecutively, both test groups adapted their left arm movements to force field B (ABA-group) or force field A (AAA-group). For the ABA-group, left arm learning caused significant intermanual interference of the initially learned right arm task (68.3% performance decrease). The performance decrease of the AAA-group (10.2%) did not differ from controls (15.5%). These findings suggest that motor control and learning of right and left arm movements involve partly similar neural networks or underlie a vital interhemispheric connectivity. Moreover, our results suggest a preferred internal task representation in extrinsic Cartesian-based coordinates rather than in intrinsic joint-based coordinates because interference was absent when learning was performed in extrinsically equivalent fashion (AAA-group) but interference occurred when learning was performed in intrinsically equivalent fashion (ABA-group). PMID:28459833

Consecutive learning of opposing unimanual motor tasks using the right arm followed by the left arm causes intermanual interference.

PubMed

Stockinger, Christian; Thürer, Benjamin; Stein, Thorsten

2017-01-01

Intermanual transfer (motor memory generalization across arms) and motor memory interference (impairment of retest performance in consecutive motor learning) are well-investigated motor learning phenomena. However, the interplay of these phenomena remains elusive, i.e., whether intermanual interference occurs when two unimanual tasks are consecutively learned using different arms. Here, we examine intermanual interference when subjects consecutively adapt their right and left arm movements to novel dynamics. We considered two force field tasks A and B which were of the same structure but mirrored orientation (B = -A). The first test group (ABA-group) consecutively learned task A using their right arm and task B using their left arm before being retested for task A with their right arm. Another test group (AAA-group) learned only task A in the same right-left-right arm schedule. Control subjects learned task A using their right arm without intermediate left arm learning. All groups were able to adapt their right arm movements to force field A and both test groups showed significant intermanual transfer of this initial learning to the contralateral left arm of 21.9% (ABA-group) and 27.6% (AAA-group). Consecutively, both test groups adapted their left arm movements to force field B (ABA-group) or force field A (AAA-group). For the ABA-group, left arm learning caused significant intermanual interference of the initially learned right arm task (68.3% performance decrease). The performance decrease of the AAA-group (10.2%) did not differ from controls (15.5%). These findings suggest that motor control and learning of right and left arm movements involve partly similar neural networks or underlie a vital interhemispheric connectivity. Moreover, our results suggest a preferred internal task representation in extrinsic Cartesian-based coordinates rather than in intrinsic joint-based coordinates because interference was absent when learning was performed in extrinsically equivalent fashion (AAA-group) but interference occurred when learning was performed in intrinsically equivalent fashion (ABA-group).

[Measurements of the flux densities of static magnetic fields generated by two types of dental magnetic attachments and their retentive forces].

PubMed

Xu, Chun; Chao, Yong-lie; Du, Li; Yang, Ling

2004-05-01

To measure and analyze the flux densities of static magnetic fields generated by two types of commonly used dental magnetic attachments and their retentive forces, and to provide guidance for the clinical application of magnetic attachments. A digital Gaussmeter was used to measure the flux densities of static magnetic fields generated by two types of magnetic attachments, under four circumstances: open-field circuit; closed-field circuit; keeper and magnet slid laterally for a certain distance; and existence of air gap between keeper and magnet. The retentive forces of the magnetic attachments in standard closed-field circuit, with the keeper and magnet sliding laterally for a certain distance or with a certain air gap between keeper and magnet were measured by a tensile testing machine. There were flux leakages under both the open-field circuit and closed-field circuit of the two types of magnetic attachments. The flux densities on the surfaces of MAGNEDISC 800 (MD800) and MAGFIT EX600W (EX600) magnetic attachments under open-field circuit were 275.0 mT and 147.0 mT respectively. The flux leakages under closed-field circuit were smaller than those under open-field circuit. The respective flux densities on the surfaces of MD800 and EX600 magnetic attachments decreased to 11.4 mT and 4.5 mT under closed-field circuit. The flux density around the magnetic attachment decreased as the distance from the surface of the attachment increased. When keeper and magnet slid laterally for a certain distance or when air gap existed between keeper and magnet, the flux leakage increased in comparison with that under closed-field circuit. Under the standard closed-field circuit, the two types of magnetic attachments achieved the largest retentive forces. The retentive forces of MD800 and EX600 magnetic attachments under the standard closed-field circuit were 6.20 N and 4.80 N respectively. The retentive forces decreased with the sliding distance or with the increase of air gap between keeper and magnet. The magnetic attachments have flux leakages. When they are used in patients' oral cavities, if keeper and magnet are not attached accurately, the flux leakage will increase, and at the same time the retentive force will decrease. Therefore the keeper and magnet should be attached accurately in clinical application.

A Comparison Between The NORCAT Rover Test Results and the ISRU Excavation System Model Predictions Results

NASA Technical Reports Server (NTRS)

Gallo, Christopher A.; Agui, Juan H.; Creager, Colin M.; Oravec, Heather A.

2012-01-01

An Excavation System Model has been written to simulate the collection and transportation of regolith on the moon. The calculations in this model include an estimation of the forces on the digging tool as a result of excavation into the regolith. Verification testing has been performed and the forces recorded from this testing were compared to the calculated theoretical data. The Northern Centre for Advanced Technology Inc. rovers were tested at the NASA Glenn Research Center Simulated Lunar Operations facility. This testing was in support of the In-Situ Resource Utilization program Innovative Partnership Program. Testing occurred in soils developed at the Glenn Research Center which are a mixture of different types of sands and whose soil properties have been well characterized. This testing is part of an ongoing correlation of actual field test data to the blade forces calculated by the Excavation System Model. The results from this series of tests compared reasonably with the predicted values from the code.

Charge-Induced Force Noise on Free-Falling Test Masses: Results from LISA Pathfinder

NASA Astrophysics Data System (ADS)

Armano, M.; Audley, H.; Auger, G.; Baird, J. T.; Binetruy, P.; Born, M.; Bortoluzzi, D.; Brandt, N.; Bursi, A.; Caleno, M.; Cavalleri, A.; Cesarini, A.; Cruise, M.; Danzmann, K.; de Deus Silva, M.; Diepholz, I.; Dolesi, R.; Dunbar, N.; Ferraioli, L.; Ferroni, V.; Fitzsimons, E. D.; Flatscher, R.; Freschi, M.; Gallegos, J.; García Marirrodriga, C.; Gerndt, R.; Gesa, L.; Gibert, F.; Giardini, D.; Giusteri, R.; Grimani, C.; Grzymisch, J.; Harrison, I.; Heinzel, G.; Hewitson, M.; Hollington, D.; Hueller, M.; Huesler, J.; Inchauspé, H.; Jennrich, O.; Jetzer, P.; Johlander, B.; Karnesis, N.; Kaune, B.; Killow, C. J.; Korsakova, N.; Lloro, I.; Liu, L.; López-Zaragoza, J. P.; Maarschalkerweerd, R.; Madden, S.; Mance, D.; Martín, V.; Martin-Polo, L.; Martino, J.; Martin-Porqueras, F.; Mateos, I.; McNamara, P. W.; Mendes, J.; Mendes, L.; Moroni, A.; Nofrarias, M.; Paczkowski, S.; Perreur-Lloyd, M.; Petiteau, A.; Pivato, P.; Plagnol, E.; Prat, P.; Ragnit, U.; Ramos-Castro, J.; Reiche, J.; Romera Perez, J. A.; Robertson, D. I.; Rozemeijer, H.; Rivas, F.; Russano, G.; Sarra, P.; Schleicher, A.; Slutsky, J.; Sopuerta, C.; Sumner, T. J.; Texier, D.; Thorpe, J. I.; Trenkel, C.; Vetrugno, D.; Vitale, S.; Wanner, G.; Ward, H.; Wass, P. J.; Wealthy, D.; Weber, W. J.; Wittchen, A.; Zanoni, C.; Ziegler, T.; Zweifel, P.; LISA Pathfinder Collaboration

2017-04-01

We report on electrostatic measurements made on board the European Space Agency mission LISA Pathfinder. Detailed measurements of the charge-induced electrostatic forces exerted on free-falling test masses (TMs) inside the capacitive gravitational reference sensor are the first made in a relevant environment for a space-based gravitational wave detector. Employing a combination of charge control and electric-field compensation, we show that the level of charge-induced acceleration noise on a single TM can be maintained at a level close to 1.0 fm s-2 Hz-1 /2 across the 0.1-100 mHz frequency band that is crucial to an observatory such as the Laser Interferometer Space Antenna (LISA). Using dedicated measurements that detect these effects in the differential acceleration between the two test masses, we resolve the stochastic nature of the TM charge buildup due to interplanetary cosmic rays and the TM charge-to-force coupling through stray electric fields in the sensor. All our measurements are in good agreement with predictions based on a relatively simple electrostatic model of the LISA Pathfinder instrument.

Charge-Induced Force Noise on Free-Falling Test Masses: Results from LISA Pathfinder.

PubMed

Armano, M; Audley, H; Auger, G; Baird, J T; Binetruy, P; Born, M; Bortoluzzi, D; Brandt, N; Bursi, A; Caleno, M; Cavalleri, A; Cesarini, A; Cruise, M; Danzmann, K; de Deus Silva, M; Diepholz, I; Dolesi, R; Dunbar, N; Ferraioli, L; Ferroni, V; Fitzsimons, E D; Flatscher, R; Freschi, M; Gallegos, J; García Marirrodriga, C; Gerndt, R; Gesa, L; Gibert, F; Giardini, D; Giusteri, R; Grimani, C; Grzymisch, J; Harrison, I; Heinzel, G; Hewitson, M; Hollington, D; Hueller, M; Huesler, J; Inchauspé, H; Jennrich, O; Jetzer, P; Johlander, B; Karnesis, N; Kaune, B; Killow, C J; Korsakova, N; Lloro, I; Liu, L; López-Zaragoza, J P; Maarschalkerweerd, R; Madden, S; Mance, D; Martín, V; Martin-Polo, L; Martino, J; Martin-Porqueras, F; Mateos, I; McNamara, P W; Mendes, J; Mendes, L; Moroni, A; Nofrarias, M; Paczkowski, S; Perreur-Lloyd, M; Petiteau, A; Pivato, P; Plagnol, E; Prat, P; Ragnit, U; Ramos-Castro, J; Reiche, J; Romera Perez, J A; Robertson, D I; Rozemeijer, H; Rivas, F; Russano, G; Sarra, P; Schleicher, A; Slutsky, J; Sopuerta, C; Sumner, T J; Texier, D; Thorpe, J I; Trenkel, C; Vetrugno, D; Vitale, S; Wanner, G; Ward, H; Wass, P J; Wealthy, D; Weber, W J; Wittchen, A; Zanoni, C; Ziegler, T; Zweifel, P

2017-04-28

We report on electrostatic measurements made on board the European Space Agency mission LISA Pathfinder. Detailed measurements of the charge-induced electrostatic forces exerted on free-falling test masses (TMs) inside the capacitive gravitational reference sensor are the first made in a relevant environment for a space-based gravitational wave detector. Employing a combination of charge control and electric-field compensation, we show that the level of charge-induced acceleration noise on a single TM can be maintained at a level close to 1.0  fm s^{-2} Hz^{-1/2} across the 0.1-100 mHz frequency band that is crucial to an observatory such as the Laser Interferometer Space Antenna (LISA). Using dedicated measurements that detect these effects in the differential acceleration between the two test masses, we resolve the stochastic nature of the TM charge buildup due to interplanetary cosmic rays and the TM charge-to-force coupling through stray electric fields in the sensor. All our measurements are in good agreement with predictions based on a relatively simple electrostatic model of the LISA Pathfinder instrument.

Liquid Hydrogen Recirculation System for Forced Flow Cooling Test of Superconducting Conductors

NASA Astrophysics Data System (ADS)

Shirai, Y.; Kainuma, T.; Shigeta, H.; Shiotsu, M.; Tatsumoto, H.; Naruo, Y.; Kobayashi, H.; Nonaka, S.; Inatani, Y.; Yoshinaga, S.

2017-12-01

The knowledge of forced flow heat transfer characteristics of liquid hydrogen (LH2) is important and necessary for design and cooling analysis of high critical temperature superconducting devices. However, there are few test facilities available for LH2 forced flow cooling for superconductors. A test system to provide a LH2 forced flow (∼10 m/s) of a short period (less than 100 s) has been developed. The test system was composed of two LH2 tanks connected by a transfer line with a controllable valve, in which the forced flow rate and its period were limited by the storage capacity of tanks. In this paper, a liquid hydrogen recirculation system, which was designed and fabricated in order to study characteristics of superconducting cables in a stable forced flow of liquid hydrogen for longer period, was described. This LH2 loop system consists of a centrifugal pump with dynamic gas bearings, a heat exchanger which is immersed in a liquid hydrogen tank, and a buffer tank where a test section (superconducting wires or cables) is set. The buffer tank has LHe cooled superconducting magnet which can produce an external magnetic field (up to 7T) at the test section. A performance test was conducted. The maximum flow rate was 43.7 g/s. The lowest temperature was 22.5 K. It was confirmed that the liquid hydrogen can stably circulate for 7 hours.

Mean-field dynamos: The old concept and some recent developments. Karl Schwarzschild Award Lecture 2013

NASA Astrophysics Data System (ADS)

Rädler, K.-H.

This article elucidates the basic ideas of electrodynamics and magnetohydrodynamics of mean fields in turbulently moving conducting fluids. It is stressed that the connection of the mean electromotive force with the mean magnetic field and its first spatial derivatives is in general neither local nor instantaneous and that quite a few claims concerning pretended failures of the mean-field concept result from ignoring this aspect. In addition to the mean-field dynamo mechanisms of α2 and α Ω type several others are considered. Much progress in mean-field electrodynamics and magnetohydrodynamics results from the test-field method for calculating the coefficients that determine the connection of the mean electromotive force with the mean magnetic field. As an important example the memory effect in homogeneous isotropic turbulence is explained. In magnetohydrodynamic turbulence there is the possibility of a mean electromotive force that is primarily independent of the mean magnetic field and labeled as Yoshizawa effect. Despite of many efforts there is so far no convincing comprehensive theory of α quenching, that is, the reduction of the α effect with growing mean magnetic field, and of the saturation of mean-field dynamos. Steps toward such a theory are explained. Finally, some remarks on laboratory experiments with dynamos are made.

Nanospectrofluorometry inside single living cell by scanning near-field optical microscopy

NASA Astrophysics Data System (ADS)

Lei, F. H.; Shang, G. Y.; Troyon, M.; Spajer, M.; Morjani, H.; Angiboust, J. F.; Manfait, M.

2001-10-01

Near-field fluorescence spectra with subdiffraction limit spatial resolution have been taken in the proximity of mitochondrial membrane inside breast adenocarcinoma cells (MCF7) treated with the fluorescent dye (JC-1) by using a scanning near-field optical microscope coupled with a confocal laser microspectrofluorometer. The probe-sample distance control is based on a piezoelectric bimorph shear force sensor having a static spring constant k=5 μN/nm and a quality factor Q=40 in a physiological medium of viscosity η=1.0 cp. The sensitivity of the force sensor has been tested by imaging a MCF7 cell surface.

Radiation drag in the field of a non-spherical source

NASA Astrophysics Data System (ADS)

Bini, D.; Geralico, A.; Passamonti, A.

2015-01-01

The motion of a test particle in the gravitational field of a non-spherical source endowed with both mass and mass quadrupole moment is investigated when a test radiation field is also present. The background is described by the Erez-Rosen solution, which is a static space-time belonging to the Weyl class of solutions to the vacuum Einstein's field equations, and reduces to the familiar Schwarzschild solution when the quadrupole parameter vanishes. The radiation flux has a fixed but arbitrary (non-zero) angular momentum. The interaction with the radiation field is assumed to be Thomson-like, i.e. the particles absorb and re-emit radiation, thus suffering for a friction-like drag force. Such an additional force is responsible for the Poynting-Robertson effect, which is well established in the framework of Newtonian gravity and has been recently extended to the general theory of relativity. The balance between gravitational attraction, centrifugal force and radiation drag leads to the occurrence of equilibrium circular orbits which are attractors for the surrounding matter for every fixed value of the interaction strength. The presence of the quadrupolar structure of the source introduces a further degree of freedom: there exists a whole family of equilibrium orbits parametrized by the quadrupole parameter, generalizing previous works. This scenario is expected to play a role in the context of accretion matter around compact objects.

The fast multipole method and point dipole moment polarizable force fields.

PubMed

Coles, Jonathan P; Masella, Michel

2015-01-14

We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.

Preference effects on friendship choice: Evidence from an online field experiment.

PubMed

Yu, Siyu; Xie, Yu

2017-08-01

Observed friendship choices are constrained by social structures and thus problematic indicators for underlying personal preferences. In this paper, we report on a study demonstrating the causal effects of preference in friendship choice based on an online field experiment. Specifically, we tested two important forces that govern friendship choices: preference for shared group identity (operationalized as the desire to befriend others sharing the same place-of-origin identity) and preference for high status (operationalized as the desire to befriend others from high-status institutions). Using an online field experiment in one of the largest social network service websites in China, we investigated the causal preference effects of these two forces free from structural constraints. The results of our study confirm the preference effects on friendship choice in both of the two dimensions we tested. Copyright © 2017. Published by Elsevier Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

S. Chouhan, J. DeKamp, A. Zeller, P. Brindza, S. Lassiter, M. Fowler, E. Sun

A collaboration between NSCL and Jlab has developed the reference design and coil winding for Jlab's Super High Momentum Spectrometer (SHMS) horizontal bend magnet. A warm iron ??C?? type superferric dipole magnet will bend the 12 GeV/c particles horizontally by 3?? to allow the SHMS to reach angles as low as 5.5??. This requires an integral field strength of up to 2.1 T.m. The major challenges are the tight geometry, high and unbalanced forces and a required low fringe field in primary beam path. A coil design based on flattened SSC Rutherford cable that provides a large current margin andmore » commercially available fiberglass prepreg epoxy tape has been developed. A complete test coil has been wound and will be cold tested. This paper present the modified magnet design includes coil forces, coil restraint system and fringe field. In addition, coil properties, quench calculations and the full mechanical details are also presented.« less

Comparison of force fields on the basis of various model approaches--how to design the best model for the [CnMIM][NTf2] family of ionic liquids.

PubMed

Köddermann, Thorsten; Reith, Dirk; Ludwig, Ralf

2013-10-07

In this contribution, we present two new united-atom force fields (UA-FFs) for 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [C(n)MIM][NTf(2)] (n=1, 2, 4, 6, 8) ionic liquids (ILs). One is parametrized manually, and the other is developed with the gradient-based optimization workflow (GROW). By doing so, we wanted to perform a hard test to determine how researchers could benefit from semiautomated optimization procedures. As with our already published all-atom force field (AA-FF) for [C(n)MIM][NTf(2)] (T. Köddermann, D. Paschek, R. Ludwig, ChemPhysChem- 2007, 8, 2464), the new force fields were derived to fit experimental densities, self-diffusion coefficients, and NMR rotational correlation times for the IL cation and for water molecules dissolved in [C(2)MIM][NTf(2)]. In the manual force field, the alkyl chains of the cation and the CF3 groups of the anion were treated as united atoms. In the GROW force field, only the alkyl chains of the cation were united. All other parts of the structures of the ions remained unchanged to prevent any loss of physical information. Structural, dynamic, and thermodynamic properties such as viscosity, cation rotational correlation times, and heats of vaporization calculated with the new force fields were compared with values simulated with the previous AA-FF and the experimental data. All simulated properties were in excellent agreement with the experimental values. Altogether, the UA-FFs are slightly superior for speed-up reasons. The UA-FF speeds up the simulation by about 100 % and reduces the demanded disk space by about 78 %. More importantly, real time and efforts to generate force fields could be significantly reduced by utilizing GROW. The real time for the GROW parametrization in this work was 2 months. Manual parametrization, in contrast, may take up to 12 months, and this is, therefore, a significant increase in speed, though it is difficult to estimate the duration of manual parametrization. Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

PubMed

Mohebifar, Mohamad; Johnson, Erin R; Rowley, Christopher N

2017-12-12

London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential using empirically determined parameters. These parameters are generally underdetermined, and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields. The molecular dispersion coefficients for the CGenFF, GAFF, and OPLS models are systematically higher than the XDM-calculated values by a factor of roughly 1.5, likely due to neglect of higher order dispersion terms and premature truncation of the dispersion-energy summation. The XDM dispersion coefficients span a large range for some molecular-mechanical atom types, suggesting an unrecognized source of error in force-field models, which assume that atoms of the same type have the same dispersion interactions. Agreement with the XDM dispersion coefficients is even poorer for the Drude polarizable force field. Popular water models were also examined, and TIP3P was found to have dispersion coefficients similar to the experimental and XDM references, although other models employ anomalously high values. Finally, XDM-derived dispersion coefficients were used to parametrize molecular-mechanical force fields for five liquids-benzene, toluene, cyclohexane, n-pentane, and n-hexane-which resulted in improved accuracy in the computed enthalpies of vaporization despite only having to evaluate a much smaller section of the parameter space.

The Cross-Validation of the United States Air Force Submaximal Cycle Ergometer Test to Estimate Aerobic Capacity

DTIC Science & Technology

1994-06-01

the University of Florida. When body composition variables were included in the regression model, such as % body fat and fet free mass, as well as the...maximal oxygen intake . JAMA 203:201-210, 1968. 2. Sharp, J.R. The new Air Force fitness test: A field trial assessing effectiveness and safety...more muscle mass and less fat than the female counterpart. However males and females appear to adapt equally to training (53,55). Also men have a larger

Intermanual transfer characteristics of dynamic learning: direction, coordinate frame, and consolidation of interlimb generalization

PubMed Central

Thürer, Benjamin; Focke, Anne; Stein, Thorsten

2015-01-01

Intermanual transfer, i.e., generalization of motor learning across hands, is a well-accepted phenomenon of motor learning. Yet, there are open questions regarding the characteristics of this transfer, particularly the intermanual transfer of dynamic learning. In this study, we investigated intermanual transfer in a force field adaptation task concerning the direction and the coordinate frame of transfer as well as the influence of a 24-h consolidation period on the transfer. We tested 48 healthy human subjects for transfer from dominant to nondominant hand, and vice versa. We considered two features of transfer. First, we examined transfer to the untrained hand using force channel trials that suppress error feedback and learning mechanisms to assess intermanual transfer in the form of a practice-dependent bias. Second, we considered transfer by exposing the subjects to the force field with the untrained hand to check for faster learning of the dynamics (interlimb savings). Half of the subjects were tested for transfer immediately after adaptation, whereas the other half were tested after a 24-h consolidation period. Our results showed intermanual transfer both from dominant to nondominant hand and vice versa in extrinsic coordinates. After the consolidation period, transfer effects were weakened. Moreover, the transfer effects were negligible compared with the subjects' ability to rapidly adapt to the force field condition. We conclude that intermanual transfer is a bidirectional phenomenon that vanishes with time. However, the ability to transfer motor learning seems to play a minor role compared with the rapid adaptation processes. PMID:26424581

Acute reversible inactivation of the bed nucleus of stria terminalis induces antidepressant-like effect in the rat forced swimming test

PubMed Central

2010-01-01

Background The bed nucleus of stria terminalis (BNST) is a limbic forebrain structure involved in hypothalamo-pituitary-adrenal axis regulation and stress adaptation. Inappropriate adaptation to stress is thought to compromise the organism's coping mechanisms, which have been implicated in the neurobiology of depression. However, the studies aimed at investigating BNST involvement in depression pathophysiology have yielded contradictory results. Therefore, the objective of the present study was to investigate the effects of temporary acute inactivation of synaptic transmission in the BNST by local microinjection of cobalt chloride (CoCl2) in rats subjected to the forced swimming test (FST). Methods Rats implanted with cannulae aimed at the BNST were submitted to 15 min of forced swimming (pretest). Twenty-four hours later immobility time was registered in a new 5 min forced swimming session (test). Independent groups of rats received bilateral microinjections of CoCl2 (1 mM/100 nL) before or immediately after pretest or before the test session. Additional groups received the same treatment and were submitted to the open field test to control for unspecific effects on locomotor behavior. Results CoCl2 injection into the BNST before either the pretest or test sessions reduced immobility in the FST, suggesting an antidepressant-like effect. No significant effect of CoCl2 was observed when it was injected into the BNST immediately after pretest. In addition, no effect of BNST inactivation was observed in the open field test. Conclusion These results suggest that acute reversible inactivation of synaptic transmission in the BNST facilitates adaptation to stress and induces antidepressant-like effects. PMID:20515458

Study on a new self-sensing magnetorheological elastomer bearing

NASA Astrophysics Data System (ADS)

Li, Rui; Zhou, Mengjiao; Wang, Minglian; Yang, Ping-an

2018-06-01

The complexity of a semi-active vibration isolation system results in the difficulty of realizing its role on impact load effectively. Thus, a new self-sensing bearing based on modified anisotropic magnetorheological elastomer (MRE) is proposed in this study. This self-sensing bearing was fabricated by dispersed multi-walled carbon nanotubes and carbonyl iron particles into polydimethylsiloxane matrix under a magnetic field. The working conditions of the bearing were analyzed and decoupled. An optimal structure size of the bearing was selected and used for setting up the experiment test system. The self-sensing characteristic of the MRE bearing under the multi-field coupling of load and magnetic fields was then investigated by this test system. Results showed that the resistance of the modified MRE, in which a preload was applied by the bearing, could change approximately 28%-56% under extrusion force, mechanical force, and external magnetic field. The vibration isolation performance was tested based on the self-sensing characteristic. The bearing had excellent mechanical properties, which could reduce at least 30% of vibration. Thus, the modified MRE of the magnetorheological elastomer bearing could be simultaneously used as an actuator and a sensor.

Transient multi-physics analysis of a magnetorheological shock absorber with the inverse Jiles-Atherton hysteresis model

NASA Astrophysics Data System (ADS)

Zheng, Jiajia; Li, Yancheng; Li, Zhaochun; Wang, Jiong

2015-10-01

This paper presents multi-physics modeling of an MR absorber considering the magnetic hysteresis to capture the nonlinear relationship between the applied current and the generated force under impact loading. The magnetic field, temperature field, and fluid dynamics are represented by the Maxwell equations, conjugate heat transfer equations, and Navier-Stokes equations. These fields are coupled through the apparent viscosity and the magnetic force, both of which in turn depend on the magnetic flux density and the temperature. Based on a parametric study, an inverse Jiles-Atherton hysteresis model is used and implemented for the magnetic field simulation. The temperature rise of the MR fluid in the annular gap caused by core loss (i.e. eddy current loss and hysteresis loss) and fluid motion is computed to investigate the current-force behavior. A group of impulsive tests was performed for the manufactured MR absorber with step exciting currents. The numerical and experimental results showed good agreement, which validates the effectiveness of the proposed multi-physics FEA model.

Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field.

PubMed

Heinz, Hendrik; Lin, Tzu-Jen; Mishra, Ratan Kishore; Emami, Fateme S

2013-02-12

The complexity of the molecular recognition and assembly of biotic-abiotic interfaces on a scale of 1 to 1000 nm can be understood more effectively using simulation tools along with laboratory instrumentation. We discuss the current capabilities and limitations of atomistic force fields and explain a strategy to obtain dependable parameters for inorganic compounds that has been developed and tested over the past decade. Parameter developments include several silicates, aluminates, metals, oxides, sulfates, and apatites that are summarized in what we call the INTERFACE force field. The INTERFACE force field operates as an extension of common harmonic force fields (PCFF, COMPASS, CHARMM, AMBER, GROMACS, and OPLS-AA) by employing the same functional form and combination rules to enable simulations of inorganic-organic and inorganic-biomolecular interfaces. The parametrization builds on an in-depth understanding of physical-chemical properties on the atomic scale to assign each parameter, especially atomic charges and van der Waals constants, as well as on the validation of macroscale physical-chemical properties for each compound in comparison to measurements. The approach eliminates large discrepancies between computed and measured bulk and surface properties of up to 2 orders of magnitude using other parametrization protocols and increases the transferability of the parameters by introducing thermodynamic consistency. As a result, a wide range of properties can be computed in quantitative agreement with experiment, including densities, surface energies, solid-water interface tensions, anisotropies of interfacial energies of different crystal facets, adsorption energies of biomolecules, and thermal and mechanical properties. Applications include insight into the assembly of inorganic-organic multiphase materials, the recognition of inorganic facets by biomolecules, growth and shape preferences of nanocrystals and nanoparticles, as well as thermal transitions and nanomechanics. Limitations and opportunities for further development are also described.

Temperature of maximum density and excess thermodynamics of aqueous mixtures of methanol

DOE Office of Scientific and Technical Information (OSTI.GOV)

González-Salgado, D.; Zemánková, K.; Noya, E. G.

In this work, we present a study of representative excess thermodynamic properties of aqueous mixtures of methanol over the complete concentration range, based on extensive computer simulation calculations. In addition to test various existing united atom model potentials, we have developed a new force-field which accurately reproduces the excess thermodynamics of this system. Moreover, we have paid particular attention to the behavior of the temperature of maximum density (TMD) in dilute methanol mixtures. The presence of a temperature of maximum density is one of the essential anomalies exhibited by water. This anomalous behavior is modified in a non-monotonous fashion bymore » the presence of fully miscible solutes that partly disrupt the hydrogen bond network of water, such as methanol (and other short chain alcohols). In order to obtain a better insight into the phenomenology of the changes in the TMD of water induced by small amounts of methanol, we have performed a new series of experimental measurements and computer simulations using various force fields. We observe that none of the force-fields tested capture the non-monotonous concentration dependence of the TMD for highly diluted methanol solutions.« less

Sampling Long- versus Short-Range Interactions Defines the Ability of Force Fields To Reproduce the Dynamics of Intrinsically Disordered Proteins.

PubMed

Mercadante, Davide; Wagner, Johannes A; Aramburu, Iker V; Lemke, Edward A; Gräter, Frauke

2017-09-12

Molecular dynamics (MD) simulations have valuably complemented experiments describing the dynamics of intrinsically disordered proteins (IDPs), particularly since the proposal of models to solve the artificial collapse of IDPs in silico. Such models suggest redefining nonbonded interactions, by either increasing water dispersion forces or adopting the Kirkwood-Buff force field. These approaches yield extended conformers that better comply with experiments, but it is unclear if they all sample the same intrachain dynamics of IDPs. We have tested this by employing MD simulations and single-molecule Förster resonance energy transfer spectroscopy to sample the dimensions of systems with different sequence compositions, namely strong and weak polyelectrolytes. For strong polyelectrolytes in which charge effects dominate, all the proposed solutions equally reproduce the expected ensemble's dimensions. For weak polyelectrolytes, at lower cutoffs, force fields abnormally alter intrachain dynamics, overestimating excluded volume over chain flexibility or reporting no difference between the dynamics of different chains. The TIP4PD water model alone can reproduce experimentally observed changes in extensions (dimensions), but not quantitatively and with only weak statistical significance. Force field limitations are reversed with increased interaction cutoffs, showing that chain dynamics are critically defined by the presence of long-range interactions. Force field analysis aside, our study provides the first insights into how long-range interactions critically define IDP dimensions and raises the question of which length range is crucial to correctly sample the overall dimensions and internal dynamics of the large group of weakly charged yet highly polar IDPs.

Building machine learning force fields for nanoclusters

NASA Astrophysics Data System (ADS)

Zeni, Claudio; Rossi, Kevin; Glielmo, Aldo; Fekete, Ádám; Gaston, Nicola; Baletto, Francesca; De Vita, Alessandro

2018-06-01

We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analyzing the performance of 2-body, 3-body, and many-body kernel functions on a set of 19-atom Ni cluster structures. We find that 2-body GP kernels fail to provide faithful force estimates, despite succeeding in bulk Ni systems. However, both 3- and many-body kernels predict forces within an ˜0.1 eV/Å average error even for small training datasets and achieve high accuracy even on out-of-sample, high temperature structures. While training and testing on the same structure always provide satisfactory accuracy, cross-testing on dissimilar structures leads to higher prediction errors, posing an extrapolation problem. This can be cured using heterogeneous training on databases that contain more than one structure, which results in a good trade-off between versatility and overall accuracy. Starting from a 3-body kernel trained this way, we build an efficient non-parametric 3-body force field that allows accurate prediction of structural properties at finite temperatures, following a newly developed scheme [A. Glielmo et al., Phys. Rev. B 95, 214302 (2017)]. We use this to assess the thermal stability of Ni19 nanoclusters at a fractional cost of full ab initio calculations.

Free magnetic energy and relative magnetic helicity diagnostics for the quality of NLFF field extrapolations

NASA Astrophysics Data System (ADS)

Moraitis, Kostas; Archontis, Vasilis; Tziotziou, Konstantinos; Georgoulis, Manolis K.

We calculate the instantaneous free magnetic energy and relative magnetic helicity of solar active regions using two independent approaches: a) a non-linear force-free (NLFF) method that requires only a single photospheric vector magnetogram, and b) well known semi-analytical formulas that require the full three-dimensional (3D) magnetic field structure. The 3D field is obtained either from MHD simulations, or from observed magnetograms via respective NLFF field extrapolations. We find qualitative agreement between the two methods and, quantitatively, a discrepancy not exceeding a factor of 4. The comparison of the two methods reveals, as a byproduct, two independent tests for the quality of a given force-free field extrapolation. We find that not all extrapolations manage to achieve the force-free condition in a valid, divergence-free, magnetic configuration. This research has been co-financed by the European Union (European Social Fund - ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: Thales. Investing in knowledge society through the European Social Fund.

Toward structure prediction of cyclic peptides.

PubMed

Yu, Hongtao; Lin, Yu-Shan

2015-02-14

Cyclic peptides are a promising class of molecules that can be used to target specific protein-protein interactions. A computational method to accurately predict their structures would substantially advance the development of cyclic peptides as modulators of protein-protein interactions. Here, we develop a computational method that integrates bias-exchange metadynamics simulations, a Boltzmann reweighting scheme, dihedral principal component analysis and a modified density peak-based cluster analysis to provide a converged structural description for cyclic peptides. Using this method, we evaluate the performance of a number of popular protein force fields on a model cyclic peptide. All the tested force fields seem to over-stabilize the α-helix and PPII/β regions in the Ramachandran plot, commonly populated by linear peptides and proteins. Our findings suggest that re-parameterization of a force field that well describes the full Ramachandran plot is necessary to accurately model cyclic peptides.

Importance of the ion-pair interactions in the OPEP coarse-grained force field: parametrization and validation.

PubMed

Sterpone, Fabio; Nguyen, Phuong H; Kalimeri, Maria; Derreumaux, Philippe

2013-10-08

We have derived new effective interactions that improve the description of ion-pairs in the OPEP coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all atom simulations by targeting the radial distribution function of the distance between the center of mass of the side-chains. The new potentials have been tested on several systems that differ in structural properties, thermodynamic stabilities and number of ion-pairs. Our modeling, by refining the packing of the charged amino-acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions.

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

PubMed Central

2014-01-01

We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted. PMID:25574157

Correcting Biases in a lower resolution global circulation model with data assimilation

NASA Astrophysics Data System (ADS)

Canter, Martin; Barth, Alexander

2016-04-01

With this work, we aim at developping a new method of bias correction using data assimilation. This method is based on the stochastic forcing of a model to correct bias. First, through a preliminary run, we estimate the bias of the model and its possible sources. Then, we establish a forcing term which is directly added inside the model's equations. We create an ensemble of runs and consider the forcing term as a control variable during the assimilation of observations. We then use this analysed forcing term to correct the bias of the model. Since the forcing is added inside the model, it acts as a source term, unlike external forcings such as wind. This procedure has been developed and successfully tested with a twin experiment on a Lorenz 95 model. It is currently being applied and tested on the sea ice ocean NEMO LIM model, which is used in the PredAntar project. NEMO LIM is a global and low resolution (2 degrees) coupled model (hydrodynamic model and sea ice model) with long time steps allowing simulations over several decades. Due to its low resolution, the model is subject to bias in area where strong currents are present. We aim at correcting this bias by using perturbed current fields from higher resolution models and randomly generated perturbations. The random perturbations need to be constrained in order to respect the physical properties of the ocean, and not create unwanted phenomena. To construct those random perturbations, we first create a random field with the Diva tool (Data-Interpolating Variational Analysis). Using a cost function, this tool penalizes abrupt variations in the field, while using a custom correlation length. It also decouples disconnected areas based on topography. Then, we filter the field to smoothen it and remove small scale variations. We use this field as a random stream function, and take its derivatives to get zonal and meridional velocity fields. We also constrain the stream function along the coasts in order not to have currents perpendicular to the coast. The randomly generated stochastic forcing are then directly injected into the NEMO LIM model's equations in order to force the model at each timestep, and not only during the assimilation step. Results from a twin experiment will be presented. This method is being applied to a real case, with observations on the sea surface height available from the mean dynamic topography of CNES (Centre national d'études spatiales). The model, the bias correction, and more extensive forcings, in particular with a three dimensional structure and a time-varying component, will also be presented.

Casting the Coronal Magnetic Field Reconstruction Tools in 3D Using the MHD Bifrost Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fleishman, Gregory D.; Loukitcheva, Maria; Anfinogentov, Sergey

Quantifying the coronal magnetic field remains a central problem in solar physics. Nowadays, the coronal magnetic field is often modeled using nonlinear force-free field (NLFFF) reconstructions, whose accuracy has not yet been comprehensively assessed. Here we perform a detailed casting of the NLFFF reconstruction tools, such as π -disambiguation, photospheric field preprocessing, and volume reconstruction methods, using a 3D snapshot of the publicly available full-fledged radiative MHD model. Specifically, from the MHD model, we know the magnetic field vector in the entire 3D domain, which enables us to perform a “voxel-by-voxel” comparison of the restored and the true magnetic fieldsmore » in the 3D model volume. Our tests show that the available π -disambiguation methods often fail in the quiet-Sun areas dominated by small-scale magnetic elements, while they work well in the active region (AR) photosphere and (even better) chromosphere. The preprocessing of the photospheric magnetic field, although it does produce a more force-free boundary condition, also results in some effective “elevation” of the magnetic field components. This “elevation” height is different for the longitudinal and transverse components, which results in a systematic error in absolute heights in the reconstructed magnetic data cube. The extrapolations performed starting from the actual AR photospheric magnetogram are free from this systematic error, while other metrics are comparable with those for extrapolations from the preprocessed magnetograms. This finding favors the use of extrapolations from the original photospheric magnetogram without preprocessing. Our tests further suggest that extrapolations from a force-free chromospheric boundary produce measurably better results than those from a photospheric boundary.« less

Simplified TiO2 force fields for studies of its interaction with biomolecules

NASA Astrophysics Data System (ADS)

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2015-06-01

Engineered TiO2 nanoparticles have been routinely applied in nanotechnology, as well as in cosmetics and food industries. Despite active experimental studies intended to clarify TiO2's biological effects, including potential toxicity, the relation between experimentally inferred nanotoxicity and industry standards for safely applying nanoparticles remains somewhat ambiguous with justified concerns. Supplemental to experiments, molecular dynamics simulations have proven to be efficacious in investigating the molecular mechanism of a biological process occurring at nanoscale. In this article, to facilitate the nanotoxicity and nanomedicine research related to this important metal oxide, we provide a simplified force field, based on the original Matsui-Akaogi force field but compatible to the Lennard-Jones potentials normally used in modeling biomolecules, for simulating TiO2 nanoparticles interacting with biomolecules. The force field parameters were tested in simulating the bulk structure of TiO2, TiO2 nanoparticle-water interaction, as well as the adsorption of proteins on the TiO2 nanoparticle. We demonstrate that these simulation results are consistent with experimental data/observations. We expect that simulations will help to better understand the interaction between TiO2 and molecules.

Modeling Interaction of a Tropical Cyclone with Its Cold Wake

DTIC Science & Technology

2014-09-01

simulation. Line definitions for the SST responses for the complete (solid) pressure field and two sensitivity tests with no TC pressure effects are... definitions for the SST responses for the complete (solid) pressure field and two sensitivity tests with no TC pressure effects are indicated in the inset...shape below the eyewall region force a dynamic response that tends to offset the negative feedback effect of reduced enthalpy flux. In particular

Physics of Gravitational Interaction: Geometry of Space or Quantum Field in Space

NASA Astrophysics Data System (ADS)

Baryshev, Yurij

2006-03-01

Thirring-Feynman's tensor field approach to gravitation opens new understanding on the physics of gravitational interaction and stimulates novel experiments on the nature of gravity. According to Field Gravity, the universal gravity force is caused by exchange of gravitons - the quanta of gravity field. Energy of this field is well-defined and excludes the singularity. All classical relativistic effects are the same as in General Relativity. The intrinsic scalar (spin 0) part of gravity field corresponds to ``antigravity'' and only together with the pure tensor (spin 2) part gives the usual Newtonian force. Laboratory and astrophysical experiments which may test the predictions of FG, will be performed in near future. In particular, observations at gravity observatories with bar and interferometric detectors, like Explorer, Nautilus, LIGO and VIRGO, will check the predicted scalar gravitational waves from supernova explosions. New types of cosmological models in Minkowski space are possible too.

Antidepressant-like effects of a cocoa polyphenolic extract in Wistar-Unilever rats.

PubMed

Messaoudi, Michaël; Bisson, Jean-François; Nejdi, Amine; Rozan, Pascale; Javelot, Hervé

2008-12-01

Depression is a major public health problem affecting about 12% of the world population. Drugs exist but they have many side effects. In the last few years, natural substances (e.g. flavonoids) have been tested to cure such disorders. Cocoa polyphenolic extract is a complex compound prepared from non-roasted cocoa beans containing high levels of flavonoids. The antidepressant-like effect of cocoa polyphenolic extract was evaluated using the forced swimming test in rats. Cocoa polyphenolic extract significantly reduced the duration of immobility at both doses of 24 mg/kg/14 days and 48 mg/kg/14 days, although no change of motor dysfunction was observed with the two doses tested in the open field. The results of the forced swimming test after a subchronic treatment and after an additional locomotor activity test confirm the assumption that the antidepressant-like effect of cocoa polyphenolic extract in the forced swimming test model is specific. Further, it can be speculated that this effect might be related to its content of active polyphenols.

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

USGS Publications Warehouse

Lee, M.W.; Meuwly, M.

2013-01-01

The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.

Using atom interferometry to detect dark energy

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.

2016-04-01

We review the tantalising prospect that the first evidence for the dark energy driving the observed acceleration of the universe on giga-parsec scales may be found through metre scale laboratory-based atom interferometry experiments. To do that, we first introduce the idea that scalar fields could be responsible for dark energy and show that in order to be compatible with fifth force constraints, these fields must have a screening mechanism which hides their effects from us within the solar system. Particular emphasis is placed on one such screening mechanism known as the chameleon effect where the field's mass becomes dependent on the environment. The way the field behaves in the presence of a spherical source is determined and we then go on to show how in the presence of the kind of high vacuum associated with atom interferometry experiments, and when the test particle is an atom, it is possible to use the associated interference pattern to place constraints on the acceleration due to the fifth force of the chameleon field - this has already been used to rule out large regions of the chameleon parameter space and maybe one day will be able to detect the force due to the dark energy field in the laboratory.

Low-speed wind-tunnel tests of an advanced eight-bladed propeller

NASA Technical Reports Server (NTRS)

Coe, P. L., Jr.; Gentry, G. L., Jr.; Dunham, D. M.

1985-01-01

As part of a research program on advanced turboprop aircraft aerodynamics, a low-speed wind-tunnel investigation was conducted to document the basic performance and force and moment characteristics of an advanced eight-bladed propeller. The results show that in addition to the normal force and pitching moment produced by the propeller/nacelle combination at angle of attack, a significant side force and yawing moment are also produced. Furthermore, it is shown that for test conditions wherein compressibility effects can be ignored, accurate simulation of propeller performance and flow fields can be achieved by matching the nondimensional power loading of the model propeller to that of the full-scale propeller.

VTOL in ground effect flows for closely spaced jets. [to predict pressure and upwash forces on aircraft structures

NASA Technical Reports Server (NTRS)

Migdal, D.; Hill, W. G., Jr.; Jenkins, R. C.

1979-01-01

Results of a series of in ground effect twin jet tests are presented along with flow models for closely spaced jets to help predict pressure and upwash forces on simulated aircraft surfaces. The isolated twin jet tests revealed unstable fountains over a range of spacings and jet heights, regions of below ambient pressure on the ground, and negative pressure differential in the upwash flow field. A separate computer code was developed for vertically oriented, incompressible jets. This model more accurately reflects fountain behavior without fully formed wall jets, and adequately predicts ground isobars, upwash dynamic pressure decay, and fountain lift force variation with height above ground.

Use of a force-sensing automated open field apparatus in a longitudinal study of multiple behavioral deficits in CAG140 Huntington's disease model mice.

PubMed

Fowler, Stephen C; Muma, Nancy A

2015-11-01

Behavioral testing of mouse models of Huntington's disease (HD) is a key component of preclinical assessment for potential pharmacological intervention. An open field with a force plate floor was used to quantify numerous spontaneous behaviors in a slowly progressing model of HD. CAG140 (+/+, +/-, -/-) male and female mice were compared in a longitudinal study from 6 to 65 weeks of age. Distance traveled, wall rears, wall rear duration, number of low mobility bouts, in-place movements, number of high velocity runs, and gait parameters (stride rate, stride length, and velocity) were extracted from the ground reaction forces recorded in 20-min actometer sessions. Beginning at 11 weeks, HD mice (both +/- and +/+) were consistently hypoactive throughout testing. Robust hypoactivity at 39 weeks of age was not accompanied by gait disturbances. By 52 and 65 weeks of age the duration of wall rears increased and in-place tremor-like movements emerged at 65 weeks of age in the +/+, but not in the +/- HD mice. Taken together, these results suggest that hypoactivity preceding frank motor dysfunction is a characteristic of CAG140 mice that may correspond to low motivation to move seen clinically in the premanifest/prediagnostic stage in human HD. The results also show that the force plate method provides a means for tracking the progression of behavioral dysfunction in HD mice beyond the stage when locomotion is lost while enabling quantification of tremor-like and similar in-place behaviors without a change in instrumentation. Use of force plate actometry also minimizes testing-induced enrichment effects when batteries of different tests are carried out longitudinally. Copyright © 2015 Elsevier B.V. All rights reserved.

Current Status of Protein Force Fields for Molecular Dynamics

PubMed Central

Lopes, Pedro E.M.; Guvench, Olgun

2015-01-01

Summary The current status of classical force fields for proteins is reviewed. These include additive force fields as well as the latest developments in the Drude and AMOEBA polarizable force fields. Parametrization strategies developed specifically for the Drude force field are described and compared with the additive CHARMM36 force field. Results from molecular simulations of proteins and small peptides are summarized to illustrate the performance of the Drude and AMOEBA force fields. PMID:25330958

A Multilevel Analysis of a Guided Inquiry Curriculum Unit on Motion and Force for a Diverse Student Population in "Ability-Grouped" Classrooms

ERIC Educational Resources Information Center

Rethinam, Vasuki; Lynch, Sharon J.

2011-01-01

This study is an evaluation of "Exploring Motion and Forces: Speed, Acceleration, and Friction" ("M&F") developed by ARIES of the Harvard-Smithsonian Center for Astrophysics (2001). Although "M&F" has been used in many schools and field-tested, it has never been evaluated in rigorous experimental or…

Biomechanical analysis of loading/unloading a ladder on a truck.

PubMed

Moriguchi, Cristiane Shinohara; Carnaz, Leticia; de Miranda, Luiz Carlos; Marklin, Richard William; Coury, Helenice Jane Cote Gil

2012-01-01

Loading/unloading a ladder on vehicles are frequent tasks and involve overhead handling that may expose workers to risk factors of shoulder musculoskeletal disorders. The objective of the present study was to evaluate posture, forces required and perceived exertion when loading and unloading the ladder on a utility truck. Thirteen male overhead line workers from an electric utility in Brazil participated in this study. Shoulder elevation angle was measured using inclinometers. The required force to load/unload the ladder was measured by dynamometer. Subjective assessment of the perceived exertion was recorded to compare the exertion reported during the test conditions to the field conditions. The task of loading/unloading the ladder presented risks of shoulder musculoskeletal disorders (MSDs) to workers because it requires high levels of force (approximately 60% of the maximal force) combined with overhead posture of the shoulders (more than 100° from the neutral posture). Age and height presented to interfere in biomechanical risks presented in load/unload task. There was no significant difference between the subjective exertion during the test conditions and handling the ladder in the field. Ergonomic intervention is recommended to reduce these risks for shoulder MSDs.

Quenching and anisotropy of hydromagnetic turbulent transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karak, Bidya Binay; Brandenburg, Axel; Rheinhardt, Matthias

2014-11-01

Hydromagnetic turbulence affects the evolution of large-scale magnetic fields through mean-field effects like turbulent diffusion and the α effect. For stronger fields, these effects are usually suppressed or quenched, and additional anisotropies are introduced. Using different variants of the test-field method, we determine the quenching of the turbulent transport coefficients for the forced Roberts flow, isotropically forced non-helical turbulence, and rotating thermal convection. We see significant quenching only when the mean magnetic field is larger than the equipartition value of the turbulence. Expressing the magnetic field in terms of the equipartition value of the quenched flows, we obtain for themore » quenching exponents of the turbulent magnetic diffusivity about 1.3, 1.1, and 1.3 for Roberts flow, forced turbulence, and convection, respectively. However, when the magnetic field is expressed in terms of the equipartition value of the unquenched flows, these quenching exponents become about 4, 1.5, and 2.3, respectively. For the α effect, the exponent is about 1.3 for the Roberts flow and 2 for convection in the first case, but 4 and 3, respectively, in the second. In convection, the quenching of turbulent pumping follows the same power law as turbulent diffusion, while for the coefficient describing the Ω×J effect nearly the same quenching exponent is obtained as for α. For forced turbulence, turbulent diffusion proportional to the second derivative along the mean magnetic field is quenched much less, especially for larger values of the magnetic Reynolds number. However, we find that in corresponding axisymmetric mean-field dynamos with dominant toroidal field the quenched diffusion coefficients are the same for the poloidal and toroidal field constituents.« less

National Task Force on a Uniform Measurement Unit for the Recognition of Continuing Education: Working Papers; and The Continuing Education Unit: A Uniform Unit of Measure for Non-Credit Continuing Education Programs (An Interim Statement of the National Task Force).

ERIC Educational Resources Information Center

National Univ. Extension Association, Washington, DC.

In 1968, a national planning conference, under the joint sponsorship of 34 organizations responsing to continuing education needs, created the National Task Force to determine the feasibility of a uniform unit of measurement and develop a proposal for field testing the concept. Stressing that continuing education units should supplement, not…

Accurate interatomic force fields via machine learning with covariant kernels

NASA Astrophysics Data System (ADS)

Glielmo, Aldo; Sollich, Peter; De Vita, Alessandro

2017-06-01

We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian process (GP) regression. This is based on matrix-valued kernel functions, on which we impose the requirements that the predicted force rotates with the target configuration and is independent of any rotations applied to the configuration database entries. We show that such covariant GP kernels can be obtained by integration over the elements of the rotation group SO (d ) for the relevant dimensionality d . Remarkably, in specific cases the integration can be carried out analytically and yields a conservative force field that can be recast into a pair interaction form. Finally, we show that restricting the integration to a summation over the elements of a finite point group relevant to the target system is sufficient to recover an accurate GP. The accuracy of our kernels in predicting quantum-mechanical forces in real materials is investigated by tests on pure and defective Ni, Fe, and Si crystalline systems.

The 'Arm Force Field' method to predict manual arm strength based on only hand location and force direction.

PubMed

La Delfa, Nicholas J; Potvin, Jim R

2017-03-01

This paper describes the development of a novel method (termed the 'Arm Force Field' or 'AFF') to predict manual arm strength (MAS) for a wide range of body orientations, hand locations and any force direction. This method used an artificial neural network (ANN) to predict the effects of hand location and force direction on MAS, and included a method to estimate the contribution of the arm's weight to the predicted strength. The AFF method predicted the MAS values very well (r 2  = 0.97, RMSD = 5.2 N, n = 456) and maintained good generalizability with external test data (r 2  = 0.842, RMSD = 13.1 N, n = 80). The AFF can be readily integrated within any DHM ergonomics software, and appears to be a more robust, reliable and valid method of estimating the strength capabilities of the arm, when compared to current approaches. Copyright © 2016 Elsevier Ltd. All rights reserved.

Astrophysical tests of modified gravity: Constraints from distance indicators in the nearby universe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Bhuvnesh; Vikram, Vinu; Sakstein, Jeremy

2013-12-10

We use distance measurements in the nearby universe to carry out new tests of gravity, surpassing other astrophysical tests by over two orders of magnitude for chameleon theories. The three nearby distance indicators—cepheids, tip of the red giant branch (TRGB) stars, and water masers—operate in gravitational fields of widely different strengths. This enables tests of scalar-tensor gravity theories because they are screened from enhanced forces to different extents. Inferred distances from cepheids and TRGB stars are altered (in opposite directions) over a range of chameleon gravity theory parameters well below the sensitivity of cosmological probes. Using published data, we havemore » compared cepheid and TRGB distances in a sample of unscreened dwarf galaxies within 10 Mpc. We use a comparable set of screened galaxies as a control sample. We find no evidence for the order unity force enhancements expected in these theories. Using a two-parameter description of the models (the coupling strength and background field value), we obtain constraints on both the chameleon and symmetron screening scenarios. In particular we show that f(R) models with background field values f {sub R0} above 5 × 10{sup –7} are ruled out at the 95% confidence level. We also compare TRGB and maser distances to the galaxy NGC 4258 as a second test for larger field values. While there are several approximations and caveats in our study, our analysis demonstrates the power of gravity tests in the local universe. We discuss the prospects for additional improved tests with future observations.« less

The Neurotensin NTS1 Receptor Agonist PD149163 Produces Antidepressant-Like Effects in the Forced Swim Test: Further Support for Neurotensin as a Novel Pharmacologic Strategy for Antidepressant Drugs.

PubMed

Carey, Lawrence M; Rice, Remington J; Prus, Adam J

2017-08-01

Preclinical Research Neurotensin is a nonbrain penetrant neuropeptide neurotransmitter that alters dopaminergic and serotonergic neurotransmission. Previous animal behavioral studies have demonstrated that intra-ventral tegmental administration of neurotensin and system administration of the selective neurotensin NTS 1 receptor agonist, PD149163 produce antidepressant-like effects in a forced swim test and a differential reinforcement of low rate task, respectively. The present study sought to expand upon these past findings by assessing systemic administration of PD149163 in a forced swim test, a primary antidepressant preclinical screening model, in mice. The tricyclic antidepressant drug imipramine was tested for comparison, and both compounds were also assessed in an open field test. Both PD149163 and imipramine reduced time spent immobile, an antidepressant-like effect, in the forced swim test. The highest dose of each compound significantly reduced locomotor activity. These findings provide further evidence for the putative antidepressant effects for PD149163 and suggest that NTS 1 receptor activation may be a novel pharmacologic strategy for antidepressant drug development. Drug Dev Res 78 : 196-202, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

EZVI Injection Field Test Leads to Pilot-Scale Application

EPA Science Inventory

Testing and monitoring of emulsified zero-valent ironTM (EZVI) injections was conducted at Cape Canaveral Air Force Station’s Launch Complex 34, FL, in 2002 to 2005 to evaluate the technology’s efficacy in enhancing in situ dehalogenation of dense nonaqueous-phase liquid (DNAPL) ...

Exact Harmonic Metric for a Uniformly Moving Schwarzschild Black Hole

NASA Astrophysics Data System (ADS)

He, Guan-Sheng; Lin, Wen-Bin

2014-02-01

The harmonic metric for Schwarzschild black hole with a uniform velocity is presented. In the limit of weak field and low velocity, this metric reduces to the post-Newtonian approximation for one moving point mass. As an application, we derive the dynamics of particle and photon in the weak-field limit for the moving Schwarzschild black hole with an arbitrary velocity. It is found that the relativistic motion of gravitational source can induce an additional centripetal force on the test particle, which may be comparable to or even larger than the conventional Newtonian gravitational force.

Nonlinear Force on an Unpolarized Relativistic Test Particle to Second Order in the Total Field in a Nonequilibrium Beam-Plasma System.

DTIC Science & Technology

1983-08-01

631Al b NONLINEAR FORCE ON AN UNP LARI ED RELATIVISTIC TEST / i , L11 -1 PARTICLE TO SECOND OR..Ii HARR DIAMOND LABS AIDELPHI I MD H E BRANDT AUG 83...Cmthanm erverse ai I n eeawand Ideanll by block number) For a nonequilibrium relativistic beam-plasma system, an expression is obtained for the time...Nonequilibrium Beam-Plasma System, Harry Diamond Laboratories, HDL-PRL-82-6 (May 1982) to be published as HDL-TR-1994. 5 ’ ’ I

Nanofibre optic force transducers with sub-piconewton resolution via near-field plasmon–dielectric interactions

PubMed Central

Huang, Qian; Lee, Joon; Arce, Fernando Teran; Yoon, Ilsun; Angsantikul, Pavimol; Liu, Justin; Shi, Yuesong; Villanueva, Josh; Thamphiwatana, Soracha; Ma, Xuanyi; Zhang, Liangfang; Chen, Shaochen; Lal, Ratnesh; Sirbuly, Donald J.

2018-01-01

Ultrasensitive nanomechanical instruments, including the atomic force microscope (AFM)1–4 and optical and magnetic tweezers5–8, have helped shed new light on the complex mechanical environments of biological processes. However, it is difficult to scale down the size of these instruments due to their feedback mechanisms9, which, if overcome, would enable high-density nanomechanical probing inside materials. A variety of molecular force probes including mechanophores10, quantum dots11, fluorescent pairs12,13 and molecular rotors14–16 have been designed to measure intracellular stresses; however, fluorescence-based techniques can have short operating times due to photo-instability and it is still challenging to quantify the forces with high spatial and mechanical resolution. Here, we develop a compact nanofibre optic force transducer (NOFT) that utilizes strong near-field plasmon–dielectric interactions to measure local forces with a sensitivity of <200 fN. The NOFT system is tested by monitoring bacterial motion and heart-cell beating as well as detecting infrasound power in solution. PMID:29576804

Familiarisation and Reliability of Sprint Test Indices During Laboratory and Field Assessment

PubMed Central

Hopker, James G.; Coleman, Damian A.; Wiles, Jonathan D.; Galbraith, Andrew

2009-01-01

The aim of the study was to assess the reliability of sprint performance in both field and laboratory conditions. Twenty-one male (mean ± s: 19 ± 1 years, 1.79 ± 0.07 m, 77.6 ± 7.1 kg) and seventeen female team sport players (mean ± s: 21 ± 4 years, 1.68 ± 0. 07 m, 62.7 ± 4.7 kg) performed a maximal 20-metre sprint running test on eight separate occasions. Four trials were conducted on a non-motorised treadmill in the laboratory; the other four were conducted outdoors on a hard-court training surface with time recorded by single-beam photocells. Trials were conducted in random order with no familiarisation prior to testing. There was a significant difference between times recorded during outdoor field trials (OFT) and indoor laboratory trials (ILT) using a non-motorised treadmill (3.47 ± 0.53 vs. 6.06 ±1.17s; p < 0.001). The coefficient of variation (CV) for time was 2.55-4.22% for OFT and 5.1-7.2% for ILT. During ILT peak force (420.9 ± 87.7N), mean force (147.2 ± 24.7N), peak power (1376.8 ± 451.9W) and mean power (514.8 ± 164.4W), and were measured. The CV for all ILT variables was highest during trial 1-2 comparison. The CV (95% confidence interval) for the trial 3-4 comparison yielded: 9.4% (7.7-12. 1%), 7.9% (6.4-10.2%), 10.1% (8.2-13.1%) and 6.2% (5.1-8.0%) for PF, MF, PP and MP and respectively. The results indicate that reliable data can be derived for single maximal sprint measures, using fixed distance protocols. However, significant differences in time/speed over 20-m exist between field and laboratory conditions. This is primarily due to the frictional resistance in the non- motorised treadmill. Measures of force and power during ILT require at least 3 familiarisations to reduce variability in test scores. Key points Reliable data can be derived from single maximal sprint measures in both indoor and outdoor environments using fixed distance protocols. There may be significant time differences to complete fixed distance trials between the two environments. Measures of mean force, peak force and peak power during indoor trials may require multiple trials to reduce variability in test scores. PMID:24149593

Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities

DTIC Science & Technology

1982-09-01

milliliters of a 10% solution over a 78.5-square centimeter surface. Sample treated cores were tested under laboratory conditions and in field studies and using...natural weather conditions for comparative tests. No Sig- nificant differences were noted between field and laboratory conditions . Biological...JP-4- and JP-5-dosed cores initially show a stressed condition as indicated by an increased rate in CO2 produc- tion followed by a rate of CO2

Consistency of Field-Based Measures of Neuromuscular Control Using Force-Plate Diagnostics in Elite Male Youth Soccer Players.

PubMed

Read, Paul J; Oliver, Jon L; Croix, Mark Ba De Ste; Myer, Gregory D; Lloyd, Rhodri S

2016-12-01

Read, P, Oliver, JL, Croix, MD, Myer, GD, and Lloyd, RS. Consistency of field-based measures of neuromuscular control using force-plate diagnostics in elite male youth soccer players. J Strength Cond Res 30(12): 3304-3311, 2016-Deficits in neuromuscular control during movement patterns such as landing are suggested pathomechanics that underlie sport-related injury. A common mode of assessment is measurement of landing forces during jumping tasks; however, these measures have been used less frequently in male youth soccer players, and reliability data are sparse. The aim of this study was to examine the reliability of a field-based neuromuscular control screening battery using force-plate diagnostics in this cohort. Twenty-six pre-peak height velocity (PHV) and 25 post-PHV elite male youth soccer players completed a drop vertical jump (DVJ), single-leg 75% horizontal hop and stick (75%HOP), and single-leg countermovement jump (SLCMJ). Measures of peak landing vertical ground reaction force (pVGRF), time to stabilization, time to pVGRF, and pVGRF asymmetry were recorded. A test-retest design was used, and reliability statistics included change in mean, intraclass correlation coefficient, and coefficient of variation (CV). No significant differences in mean score were reported for any of the assessed variables between test sessions. In both groups, pVGRF and asymmetry during the 75%HOP and SLCMJ demonstrated largely acceptable reliability (CV ≤ 10%). Greater variability was evident in DVJ pVGRF and all other assessed variables, across the 3 protocols (CV range = 13.8-49.7%). Intraclass correlation coefficient values ranged from small to large and were generally higher in the post-PHV players. The results of this study suggest that pVGRF and asymmetry can be reliably assessed using a 75%HOP and SLCMJ in this cohort. These measures could be used to support a screening battery for elite male youth soccer players and for test-retest comparison.

Testing chameleon gravity with the Coma cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Terukina, Ayumu; Yamamoto, Kazuhiro; Lombriser, Lucas

2014-04-01

We propose a novel method to test the gravitational interactions in the outskirts of galaxy clusters. When gravity is modified, this is typically accompanied by the introduction of an additional scalar degree of freedom, which mediates an attractive fifth force. The presence of an extra gravitational coupling, however, is tightly constrained by local measurements. In chameleon modifications of gravity, local tests can be evaded by employing a screening mechanism that suppresses the fifth force in dense environments. While the chameleon field may be screened in the interior of the cluster, its outer region can still be affected by the extramore » force, introducing a deviation between the hydrostatic and lensing mass of the cluster. Thus, the chameleon modification can be tested by combining the gas and lensing measurements of the cluster. We demonstrate the operability of our method with the Coma cluster, for which both a lensing measurement and gas observations from the X-ray surface brightness, the X-ray temperature, and the Sunyaev-Zel'dovich effect are available. Using the joint observational data set, we perform a Markov chain Monte Carlo analysis of the parameter space describing the different profiles in both the Newtonian and chameleon scenarios. We report competitive constraints on the chameleon field amplitude and its coupling strength to matter. In the case of f(R) gravity, corresponding to a specific choice of the coupling, we find an upper bound on the background field amplitude of |f{sub R0}| < 6 × 10{sup −5}, which is currently the tightest constraint on cosmological scales.« less

Controllability analysis and testing of a novel magnetorheological absorber for field gun recoil mitigation

NASA Astrophysics Data System (ADS)

Ouyang, Qing; Zheng, Jiajia; Li, Zhaochun; Hu, Ming; Wang, Jiong

2016-11-01

This paper aims to analyze the effects of combined working coils of magnetorheological (MR) absorber on the shock mitigation performance and verify the controllability of MR absorber as applied in the recoil system of a field gun. A physical scale model of the field gun is established and a long-stroke MR recoil absorber with four-stage parallel electromagnetic coils is designed to apply separate current to each stage and generate variable magnetic field distribution in the annular flow channel. Based on dynamic analysis and firing stability conditions of the field gun, ideal recoil force-stroke profiles of MR absorber at different limiting firing angles are obtained. The experimental studies are carried out on an impact test rig under different combinations of current loading: conventional unified control mode, separate control mode and timing control mode. The fullness degree index (FDI) is defined as the quantitative evaluation criterion of the controllability of MR absorber during the whole recoil motion. The results show that the force-stroke profile of the novel MR absorber can approach the ideal curve within 25 degrees of the limiting firing angle through judicious exploitation of the adjustable rheological properties of MR fluid.

Retentive force and magnetic flux leakage of magnetic attachment in various keeper and magnetic assembly combinations.

PubMed

Hasegawa, Mikage; Umekawa, Yoshitada; Nagai, Eiich; Ishigami, Tomohiko

2011-04-01

Magnetic attachments are commonly used for overdentures. However, it can be difficult to identify and provide the same type and size of magnetic assembly and keeper if a repair becomes necessary. Therefore, the size and type may not match. This study evaluated the retentive force and magnetic flux strength and leakage of magnetic attachments in different combinations of keepers and magnetic assemblies. For 6 magnet-keeper combinations using 4 sizes of magnets (GIGAUSS D400, D600, D800, and D1000) (n=5), retentive force was measured 5 times at a crosshead speed of 5 mm/min in a universal testing machine. Magnetic flux strength was measured using a Hall Effect Gaussmeter. Data were statistically analyzed using a 1-way ANOVA, and between-group differences were analyzed with Tukey's HSD post hoc test (α=.05). The mean retentive force of the same-size magnet-keeper combinations was 3.2 N for GIGAUSS D400 and 5.1 N for GIGAUSS D600, but was significantly reduced when using larger magnets (P<.05). Magnetic flux leakage was significantly lower for corresponding size combinations. Size differences influence the retentive force and magnetic flux strength of magnetic attachments. Retentive force decreased due to the closed field structure becoming incomplete and due to magnetic field leakage. Copyright © 2011 The Editorial Council of the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

Levitation forces of a bulk YBCO superconductor in gradient varying magnetic fields

NASA Astrophysics Data System (ADS)

Jiang, J.; Gong, Y. M.; Wang, G.; Zhou, D. J.; Zhao, L. F.; Zhang, Y.; Zhao, Y.

2015-09-01

The levitation forces of a bulk YBCO superconductor in gradient varying high and low magnetic fields generated from a superconducting magnet were investigated. The magnetic field intensity of the superconducting magnet was measured when the exciting current was 90 A. The magnetic field gradient and magnetic force field were both calculated. The YBCO bulk was cooled by liquid nitrogen in field-cooling (FC) and zero-field-cooling (ZFC) condition. The results showed that the levitation forces increased with increasing the magnetic field intensity. Moreover, the levitation forces were more dependent on magnetic field gradient and magnetic force field than magnetic field intensity.

CONSISTENCY OF FIELD-BASED MEASURES OF NEUROMUSCULAR CONTROL USING FORCE PLATE DIAGNOSTICS IN ELITE MALE YOUTH SOCCER PLAYERS

PubMed Central

READ, PAUL; OLIVER, JON L.; DE STE CROIX, MARK B.A.; MYER, GREGORY D.; LLOYD, RHODRI S.

2016-01-01

Deficits in neuromuscular control during movement patterns such as landing are suggested pathomechanics that underlie sport-related injury. A common mode of assessment is measurement of landing forces during jumping tasks; however, these measures have been used less frequently in male youth soccer players and reliability data is sparse. The aim of this study was to examine the reliability of a field-based neuromuscular control screening battery using force plate diagnostics in this cohort. Twenty six pre-peak height velocity (PHV) and twenty five post-PHV elite male youth soccer players completed a drop vertical jump (DVJ), single leg 75% horizontal hop and stick (75%HOP) and single leg countermovement jump (SLCMJ). Measures of peak landing vertical ground reaction force (pVGRF), time to stabilisation (TTS), time to pVGRF, and pVGRF asymmetry were recorded. A test, re-test design was used and reliability statistics included: change in mean, intraclass correlation coefficient (ICC) and coefficient of variation (CV). No significant differences in mean score were reported for any of the assessed variables between test sessions. In both groups, pVGRF and asymmetry during the 75%HOP and SLCMJ demonstrated largely acceptable reliability (CV ≤ 10%). Greater variability was evident in DVJ pVGRF and all other assessed variables, across the three protocols (CV range = 13.8 – 49.7%). ICC values ranged from small to large and were generally higher in the post-PHV players. The results of this study suggest that pVGRF and asymmetry can be reliably assessed using a 75%HOP and SLCMJ in this cohort. These measures could be utilized to support a screening battery for elite male youth soccer players and for test re-test comparison. PMID:27075641

Ovariectomy results in inbred strain-specific increases in anxiety-like behavior in mice

PubMed Central

Schoenrock, Sarah Adams; Oreper, Daniel; Young, Nancy; Ervin, Robin Betsch; Bogue, Molly A.; Valdar, William; Tarantino, Lisa M.

2017-01-01

Women are at an increased risk for developing affective disorders during times of hormonal flux, including menopause when the ovaries cease production of estrogen. However, while all women undergo menopause, not all develop an affective disorder. Increased vulnerability can result from genetic predisposition, environmental factors and gene by environment interactions. In order to investigate interactions between genetic background and estrogen depletion, we performed bilateral ovariectomy, a surgical procedure that results in estrogen depletion and is thought to model the post-menopausal state, in a genetically defined panel of 37 inbred mouse strains. Seventeen days post-ovariectomy, we assessed behavior in two standard rodent assays of anxiety- and depressive-like behavior, the open field and forced swim tests. We detected a significant interaction between ovariectomy and genetic background on anxiety-like behavior in the open field. No strain specific effects of ovariectomy were observed in the forced swim assay. However, we did observe significant strain effects for all behaviors in both the open field and forced swim tests. This study is the largest to date to look at the effects of ovariectomy on behavior and provides evidence that ovariectomy interacts with genetic background to alter anxiety-like behavior in an animal model of menopause. PMID:27693591

A Generic Force Field for Protein Coarse-Grained Molecular Dynamics Simulation

PubMed Central

Gu, Junfeng; Bai, Fang; Li, Honglin; Wang, Xicheng

2012-01-01

Coarse-grained (CG) force fields have become promising tools for studies of protein behavior, but the balance of speed and accuracy is still a challenge in the research of protein coarse graining methodology. In this work, 20 CG beads have been designed based on the structures of amino acid residues, with which an amino acid can be represented by one or two beads, and a CG solvent model with five water molecules was adopted to ensure the consistence with the protein CG beads. The internal interactions in protein were classified according to the types of the interacting CG beads, and adequate potential functions were chosen and systematically parameterized to fit the energy distributions. The proposed CG force field has been tested on eight proteins, and each protein was simulated for 1000 ns. Even without any extra structure knowledge of the simulated proteins, the Cα root mean square deviations (RMSDs) with respect to their experimental structures are close to those of relatively short time all atom molecular dynamics simulations. However, our coarse grained force field will require further refinement to improve agreement with and persistence of native-like structures. In addition, the root mean square fluctuations (RMSFs) relative to the average structures derived from the simulations show that the conformational fluctuations of the proteins can be sampled. PMID:23203075

Final Environmental Assessment Eglin Gulf Test and Training Range (EGTTR) Precision Strike Weapons (PSW) Test (5-Year Plan) Eglin Air Force Base, Florida

DTIC Science & Technology

2005-11-01

Bottom Areas near Target Areas in the EGTTR, Florida.......................3-41 Figure 4-1. Safety Footprint Around Target Area...Thus, at many deep-water locations, it is not unusual for the low-frequency noise field to be influenced by contributions from tens or even... field at some range. Oilrigs, on the other hand, produce noise throughout the frequency domain. Recently, economic and political factors have not been

Modeling Field-Scale Phosphorus Transfer: Model Strengths and Weaknesses, Gaps in Knowledge, and the Role for Scientists

USDA-ARS?s Scientific Manuscript database

The ultimate goal of applied research of phosphorus (P) transfer from agricultural fields to surface waters should arguably be to develop and apply mathematical models. There are two primary reasons for this assertion: 1) models formalize our understanding of P transfer and force us to test that und...

Combined use of heat and saline tracer to estimate aquifer properties in a forced gradient test

NASA Astrophysics Data System (ADS)

Colombani, N.; Giambastiani, B. M. S.; Mastrocicco, M.

2015-06-01

Usually electrolytic tracers are employed for subsurface characterization, but the interpretation of tracer test data collected by low cost techniques, such as electrical conductivity logging, can be biased by cation exchange reactions. To characterize the aquifer transport properties a saline and heat forced gradient test was employed. The field site, located near Ferrara (Northern Italy), is a well characterized site, which covers an area of 200 m2 and is equipped with a grid of 13 monitoring wells. A two-well (injection and pumping) system was employed to perform the forced gradient test and a straddle packer was installed in the injection well to avoid in-well artificial mixing. The contemporary continuous monitor of hydraulic head, electrical conductivity and temperature within the wells permitted to obtain a robust dataset, which was then used to accurately simulate injection conditions, to calibrate a 3D transient flow and transport model and to obtain aquifer properties at small scale. The transient groundwater flow and solute-heat transport model was built using SEAWAT. The result significance was further investigated by comparing the results with already published column experiments and a natural gradient tracer test performed in the same field. The test procedure shown here can provide a fast and low cost technique to characterize coarse grain aquifer properties, although some limitations can be highlighted, such as the small value of the dispersion coefficient compared to values obtained by natural gradient tracer test, or the fast depletion of heat signal due to high thermal diffusivity.

Floating electrode dielectrophoresis.

PubMed

Golan, Saar; Elata, David; Orenstein, Meir; Dinnar, Uri

2006-12-01

In practice, dielectrophoresis (DEP) devices are based on micropatterned electrodes. When subjected to applied voltages, the electrodes generate nonuniform electric fields that are necessary for the DEP manipulation of particles. In this study, electrically floating electrodes are used in DEP devices. It is demonstrated that effective DEP forces can be achieved by using floating electrodes. Additionally, DEP forces generated by floating electrodes are different from DEP forces generated by excited electrodes. The floating electrodes' capabilities are explained theoretically by calculating the electric field gradients and demonstrated experimentally by using test-devices. The test-devices show that floating electrodes can be used to collect erythrocytes (red blood cells). DEP devices which contain many floating electrodes ought to have fewer connections to external signal sources. Therefore, the use of floating electrodes may considerably facilitate the fabrication and operation of DEP devices. It can also reduce device dimensions. However, the key point is that DEP devices can integrate excited electrodes fabricated by microtechnology processes and floating electrodes fabricated by nanotechnology processes. Such integration is expected to promote the use of DEP devices in the manipulation of nanoparticles.

The shape dependence of chameleon screening

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.; Moss, Adam; Stevenson, James A.

2018-01-01

Chameleon scalar fields can screen their associated fifth forces from detection by changing their mass with the local density. These models are an archetypal example of a screening mechanism, and have become an important target for both cosmological surveys and terrestrial experiments. In particular there has been much recent interest in searching for chameleon fifth forces in the laboratory. It is known that the chameleon force is less screened around non-spherical sources, but only the field profiles around a few simple shapes are known analytically. In this work we introduce a numerical code that solves for the chameleon field around arbitrary shapes with azimuthal symmetry placed in a spherical vacuum chamber. We find that deviations from spherical symmetry can increase the chameleon acceleration experienced by a test particle, and that the least screened objects are those which minimize some internal dimension. For the shapes considered in this work, keeping the mass, density and background environment fixed, the accelerations due to the source varied by a factor of ~ 3.

Dynamic behaviors of historical wrought iron truss bridges: a field testing case study

NASA Astrophysics Data System (ADS)

Dai, Kaoshan; Wang, Ying; Hedric, Andrew; Huang, Zhenhua

2016-04-01

The U.S. transportation infrastructure has many wrought iron truss bridges that are more than a century old and still remain in use. Understanding the structural properties and identifying the health conditions of these historical bridges are essential to deciding the maintenance or rebuild plan of the bridges. This research involved an on-site full-scale system identification test case study on the historical Old Alton Bridge (a wrought iron truss bridge built in 1884 in Denton, Texas) using a wireless sensor network. The study results demonstrate a practical and convenient experimental system identification method for historical bridge structures. The method includes the basic steps of the in-situ experiment and in-house data analysis. Various excitation methods are studied for field testing, including ambient vibration by wind load, forced vibration by human jumping load, and forced vibration by human pulling load. Structural responses of the bridge under these different excitation approaches were analyzed and compared with numerical analysis results.

Success in tutoring electronic troubleshooting

NASA Technical Reports Server (NTRS)

Parker, Ellen M.

1990-01-01

Two years ago Dr. Sherrie Gott of the Air Force Human Resources Laboratory described an avionics troubleshooting tutor being developed under the Basic Job Skills Research Program. The tutor, known as Sherlock, is directed at teaching the diagnostic procedures necessary to investigate complex test equipment used to maintain F-15 fighter aircraft. Since Dr. Gott's presentation in 1987, the tutor has undergone field testing at two Air Force F-15 flying wings. The results of the field test showed that after an average of 20 hours on the tutor, the 16 airmen in the experimental group (who average 28 months of experience) showed significant performance gains when compared to a control group (having a mean experience level of 37 months) who continued participating in the existing on-the-job training program. Troubleshooting performance of the tutored group approached the level of proficiency of highly experienced airmen (averaging approximately 114 months of experience), and these performance gains were confirmed in delayed testing six months following the intervention. The tutor is currently undergoing a hardware and software conversion form a Xerox Lisp environment to a PC-based environment using an object-oriented programming language. Summarized here are the results of the successful field test. The focus is on: (1) the instructional features that contributed to Sherlock's success; and (2) the implementation of these features in the PC-based version of the avionics troubleshooting tutor.

EVALUATION OF IN SITU COSOLVENT FLUSHING DYNAMICS USING A NETWORK OF SPATIALLY DISTRIBUTED MULTILEVEL SAMPLERS

EPA Science Inventory

A network of multilevel samplers was used to evaluate the spatial patterns in containment extraction during an in situ cosolvent flushing field test. The study was conducted in an isolation test cell installed in a fuel contaminated site at Hill Air Force Base, Utah. Partitioni...

PLUMBBOB Series, 1957

DTIC Science & Technology

1981-09-15

Organization included radiological safety, security, transportation, cominuni- cations, engineering , and logistics. The Air Force Special Weapons Center (AFSWC...Test Organization by Reynolds Electrical and Engineering Company. Inc. * PLUMBBOB AFSWP Operation Summary Report * Weapons Test Reports for the Armed...Project 50.5 (Evaluation of’ Shielding for Engineer ileavy Equipment) .... ......... . 4.2.4 Project 50.6 (Protection Afforded by "Field

New devices for measuring forces on the kayak foot bar and on the seat during flat-water kayak paddling: a technical report.

PubMed

Nilsson, Johnny E; Rosdahl, Hans G

2014-03-01

The purpose was to develop and validate portable force-measurement devices for recording push and pull forces applied by each foot to the foot bar of a kayak and the horizontal force at the seat. A foot plate on a single-point force transducer mounted on the kayak foot bar underneath each foot allowed the push and pull forces to be recorded. Two metal frames interconnected with 4 linear ball bearings, and a force transducer allowed recording of horizontal seat force. The foot-bar-force device was calibrated by loading each foot plate with weights in the push-pull direction perpendicular to the foot plate surface, while the seat-force device was calibrated to horizontal forces with and without weights on the seat. A strong linearity (r2 = .99-1.0) was found between transducer output signal and load force in the push and pull directions for both foot-bar transducers perpendicular to the foot plate and the seat-force-measuring device. Reliability of both devices was tested by means of a test-retest design. The coefficient of variation (CV) for foot-bar push and pull forces ranged from 0.1% to 1.1%, and the CV for the seat forces varied from 0.6% to 2.2%. The current study opens up a field for new investigations of the forces generated in the kayak and ways to optimize kayak-paddling performance.

Experimental Analysis of Propeller Interactions With a Flexible Wing Micro-Air-Vehicle

DTIC Science & Technology

2006-03-23

Wing (Freestream Only) Momentum Balance Results.............. 94 Table 10. Flexible/ Rigid Wing (Freestream and Propeller Running) Momentum Balance ...107 Table 18. Propeller/MAV Forces and Moments at 14,000 RPM ( Rigid Wing) ............ 107 Table 19. Balance Data (Raw and Corrected...velocity field around the vehicle. A limited number of tests have been performed to assess the technique in comparison to force balance data. 4

Analyses and estimates of hydraulic conductivity from slug tests in alluvial aquifer underlying Air Force Plant 4 and Naval Air Station-Joint Reserve Base Carswell Field, Fort Worth, Texas

USGS Publications Warehouse

Houston, Natalie A.; Braun, Christopher L.

2004-01-01

This report describes the collection, analyses, and distribution of hydraulic-conductivity data obtained from slug tests completed in the alluvial aquifer underlying Air Force Plant 4 and Naval Air Station-Joint Reserve Base Carswell Field, Fort Worth, Texas, during October 2002 and August 2003 and summarizes previously available hydraulic-conductivity data. The U.S. Geological Survey, in cooperation with the U.S. Air Force, completed 30 slug tests in October 2002 and August 2003 to obtain estimates of horizontal hydraulic conductivity to use as initial values in a ground-water-flow model for the site. The tests were done by placing a polyvinyl-chloride slug of known volume beneath the water level in selected wells, removing the slug, and measuring the resulting water-level recovery over time. The water levels were measured with a pressure transducer and recorded with a data logger. Hydraulic-conductivity values were estimated from an analytical relation between the instantaneous displacement of water in a well bore and the resulting rate of head change. Although nearly two-thirds of the tested wells recovered 90 percent of their slug-induced head change in less than 2 minutes, 90-percent recovery times ranged from 3 seconds to 35 minutes. The estimates of hydraulic conductivity range from 0.2 to 200 feet per day. Eighty-three percent of the estimates are between 1 and 100 feet per day.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

PubMed Central

Vanommeslaeghe, K.

2014-01-01

Background Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. Scope of Review As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular bimolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields’ parametrization philosophy and methodology. Major Conclusions Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1 microsecond on proteins, DNA, lipids and carbohydrates. General Significance Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers a model that is an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. PMID:25149274

An Objective Measure of Noseband Tightness and Its Measurement Using a Novel Digital Tightness Gauge.

PubMed

Doherty, Orla; Conway, Thomas; Conway, Richard; Murray, Gerard; Casey, Vincent

2017-01-01

Noseband tightness is difficult to assess in horses participating in equestrian sports such as dressage, show jumping and three-day-eventing. There is growing concern that nosebands are commonly tightened to such an extent as to restrict normal equine behaviour and possibly cause injury. In the absence of a clear agreed definition of noseband tightness, a simple model of the equine nose-noseband interface environment was developed in order to guide further studies in this area. The normal force component of the noseband tensile force was identified as the key contributor to sub-noseband tissue compression. The model was used to inform the design of a digital tightness gauge which could reliably measure the normal force component of the noseband tensile force. A digital tightness gauge was developed to measure this parameter under nosebands fitted to bridled horses. Results are presented for field tests using two prototype designs. Prototype version three was used in field trial 1 (n = 15, frontal nasal plane sub-noseband site). Results of this trial were used to develop an ergonomically designed prototype, version 4, which was tested in a second field trial (n = 12, frontal nasal plane and lateral sub-noseband site). Nosebands were set to three tightness settings in each trial as judged by a single rater using an International Society for Equitation Science (ISES) taper gauge. Normal forces in the range 7-95 N were recorded at the frontal nasal plane while a lower range 1-28 N was found at the lateral site for the taper gauge range used in the trials. The digital tightness gauge was found to be simple to use, reliable, and safe and its use did not agitate the animals in any discernable way. A simple six point tightness scale is suggested to aid regulation implementation and the control of noseband tightness using normal force measurement as the objective tightness discriminant.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2015-05-01

Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular biomolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields' parametrization philosophy and methodology. Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1μs on proteins, DNA, lipids and carbohydrates. Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. This article is part of a Special Issue entitled "Recent developments of molecular dynamics". Copyright © 2014 Elsevier B.V. All rights reserved.

Modeling and experimental study on near-field acoustic levitation by flexural mode.

PubMed

Liu, Pinkuan; Li, Jin; Ding, Han; Cao, Wenwu

2009-12-01

Near-field acoustic levitation (NFAL) has been used in noncontact handling and transportation of small objects to avoid contamination. We have performed a theoretical analysis based on nonuniform vibrating surface to quantify the levitation force produced by the air film and also conducted experimental tests to verify our model. Modal analysis was performed using ANSYS on the flexural plate radiator to obtain its natural frequency of desired mode, which is used to design the measurement system. Then, the levitation force was calculated as a function of levitation distance based on squeeze gas film theory using measured amplitude and phase distributions on the vibrator surface. Compared with previous fluid-structural analyses using a uniform piston motion, our model based on the nonuniform radiating surface of the vibrator is more realistic and fits better with experimentally measured levitation force.

Haptic force-feedback devices for the office computer: performance and musculoskeletal loading issues.

PubMed

Dennerlein, J T; Yang, M C

2001-01-01

Pointing devices, essential input tools for the graphical user interface (GUI) of desktop computers, require precise motor control and dexterity to use. Haptic force-feedback devices provide the human operator with tactile cues, adding the sense of touch to existing visual and auditory interfaces. However, the performance enhancements, comfort, and possible musculoskeletal loading of using a force-feedback device in an office environment are unknown. Hypothesizing that the time to perform a task and the self-reported pain and discomfort of the task improve with the addition of force feedback, 26 people ranging in age from 22 to 44 years performed a point-and-click task 540 times with and without an attractive force field surrounding the desired target. The point-and-click movements were approximately 25% faster with the addition of force feedback (paired t-tests, p < 0.001). Perceived user discomfort and pain, as measured through a questionnaire, were also smaller with the addition of force feedback (p < 0.001). However, this difference decreased as additional distracting force fields were added to the task environment, simulating a more realistic work situation. These results suggest that for a given task, use of a force-feedback device improves performance, and potentially reduces musculoskeletal loading during mouse use. Actual or potential applications of this research include human-computer interface design, specifically that of the pointing device extensively used for the graphical user interface.

Calculating forces on thin flat plates with incomplete vorticity-field data

NASA Astrophysics Data System (ADS)

Limacher, Eric; Morton, Chris; Wood, David

2016-11-01

Optical experimental techniques such as particle image velocimetry (PIV) permit detailed quantification of velocities in the wakes of bluff bodies. Patterns in the wake development are significant to force generation, but it is not trivial to quantitatively relate changes in the wake to changes in measured forces. Key difficulties in this regard include: (i) accurate quantification of velocities close to the body, and (ii) the effect of missing velocity or vorticity data in regions where optical access is obscured. In the present work, we consider force formulations based on the vorticity field, wherein mathematical manipulation eliminates the need for accurate near-body velocity information. Attention is restricted to nominally two dimensional problems, namely (i) a linearly accelerating flat plate, investigated using PIV in a water tunnel, and (ii) a pitching plate in a freestream flow, as investigated numerically by Wang & Eldredge (2013). The effect of missing vorticity data on the pressure side of the plate has a significant impact on the calculation of force for the pitching plate test case. Fortunately, if the vorticity on the pressure side remains confined to a thin boundary layer, simple corrections can be applied to recover a force estimate.

Role of different types of potassium channels in the antidepressant-like effect of agmatine in the mouse forced swimming test.

PubMed

Budni, Josiane; Gadotti, Vinícius M; Kaster, Manuella P; Santos, Adair R S; Rodrigues, Ana Lúcia S

2007-12-01

The administration of agmatine elicits an antidepressant-like effect in the mouse forced swimming test by a mechanism dependent on the inhibition of the NMDA receptors and the L-arginine-nitric oxide (NO) pathway. Since it has been reported that the NO can activate different types of potassium (K(+)) channels in several tissues, the present study investigates the possibility of synergistic interactions between different types of K(+) channel inhibitors and agmatine in the forced swimming test. Treatment of mice by i.c.v. route with subeffective doses of tetraethylammonium (a non specific inhibitor of K(+) channels, 25 pg/site), glibenclamide (an ATP-sensitive K(+) channels inhibitor, 0.5 pg/site), charybdotoxin (a large- and intermediate-conductance calcium-activated K(+) channel inhibitor, 25 pg/site) or apamin (a small-conductance calcium-activated K(+) channel inhibitor, 10 pg/site), augmented the effect of agmatine (0.001 mg/kg, i.p.) in the forced swimming test. Furthermore, the administration of agmatine and the K(+) channel inhibitors, alone or in combination, did not affect locomotion in the open-field test. Moreover, the reduction in the immobility time elicited by an active dose of agmatine (10 mg/kg, i.p.) in the forced swimming test was prevented by the pre-treatment of mice with the K(+) channel openers cromakalim (10 microg/site, i.c.v.) and minoxidil (10 microg/site, i.c.v.), without affecting locomotion. Together these data raise the possibility that the antidepressant-like effect of agmatine in the forced swimming test is related to its modulatory effects on neuronal excitability, via inhibition of K(+) channels.

Kappa-opioid receptors mediate the antidepressant-like activity of hesperidin in the mouse forced swimming test.

PubMed

Filho, Carlos B; Del Fabbro, Lucian; de Gomes, Marcelo G; Goes, André T R; Souza, Leandro C; Boeira, Silvana P; Jesse, Cristiano R

2013-01-05

The opioid system has been implicated as a contributing factor for major depression and is thought to play a role in the mechanism of action of antidepressants. This study investigated the involvement of the opioid system in the antidepressant-like effect of hesperidin in the mouse forced swimming test. Our results demonstrate that hesperidin (0.1, 0.3 and 1 mg/kg; intraperitoneal) decreased the immobility time in the forced swimming test without affecting locomotor activity in the open field test. The antidepressant-like effect of hesperidin (0.3 mg/kg) in the forced swimming test was prevented by pretreating mice with naloxone (1 mg/kg, a nonselective opioid receptor antagonist) and 2-(3,4-dichlorophenyl)-Nmethyl-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl] acetamide (DIPPA (1 mg/kg), a selective κ-opioid receptor antagonist), but not with naloxone methiodide (1 mg/kg, a peripherally acting opioid receptor antagonist), naltrindole (3 mg/kg, a selective δ-opioid receptor antagonist), clocinnamox (1 mg/kg, a selective μ-opioid receptor antagonist) or caffeine (3 mg/kg, a nonselective adenosine receptor antagonist). In addition, a sub-effective dose of hesperidin (0.01 mg/kg) produced a synergistic antidepressant-like effect in the forced swimming test when combined with a sub-effective dose of morphine (1 mg/kg). The antidepressant-like effect of hesperidin in the forced swimming test on mice was dependent on its interaction with the κ-opioid receptor, but not with the δ-opioid, μ-opioid or adenosinergic receptors. Taken together, these results suggest that hesperidin possesses antidepressant-like properties and may be of interest as a therapeutic agent for the treatment of depressive disorders. Published by Elsevier B.V.

Visco-Resistive MHD Modeling Benchmark of Forced Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Beidler, M. T.; Hegna, C. C.; Sovinec, C. R.; Callen, J. D.; Ferraro, N. M.

2016-10-01

The presence of externally-applied 3D magnetic fields can affect important phenomena in tokamaks, including mode locking, disruptions, and edge localized modes. External fields penetrate into the plasma and can lead to forced magnetic reconnection (FMR), and hence magnetic islands, on resonant surfaces if the local plasma rotation relative to the external field is slow. Preliminary visco-resistive MHD simulations of FMR in a slab geometry are consistent with theory. Specifically, linear simulations exhibit proper scaling of the penetrated field with resistivity, viscosity, and flow, and nonlinear simulations exhibit a bifurcation from a flow-screened to a field-penetrated, magnetic island state as the external field is increased, due to the 3D electromagnetic force. These results will be compared to simulations of FMR in a circular cross-section, cylindrical geometry by way of a benchmark between the NIMROD and M3D-C1 extended-MHD codes. Because neither this geometry nor the MHD model has the physics of poloidal flow damping, the theory of will be expanded to include poloidal flow effects. The resulting theory will be tested with linear and nonlinear simulations that vary the resistivity, viscosity, flow, and external field. Supported by OFES DoE Grants DE-FG02-92ER54139, DE-FG02-86ER53218, DE-AC02-09CH11466, and the SciDAC Center for Extended MHD Modeling.

Correlation of Descriptive Analysis and Instrumental Puncture Testing of Watermelon Cultivars.

PubMed

Shiu, J W; Slaughter, D C; Boyden, L E; Barrett, D M

2016-06-01

The textural properties of 5 seedless watermelon cultivars were assessed by descriptive analysis and the standard puncture test using a hollow probe with increased shearing properties. The use of descriptive analysis methodology was an effective means of quantifying watermelon sensory texture profiles for characterizing specific cultivars' characteristics. Of the 10 cultivars screened, 71% of the variation in the sensory attributes was measured using the 1st 2 principal components. Pairwise correlation of the hollow puncture probe and sensory parameters determined that initial slope, maximum force, and work after maximum force measurements all correlated well to the sensory attributes crisp and firm. These findings confirm that maximum force correlates well with not only firmness in watermelon, but crispness as well. The initial slope parameter also captures the sensory crispness of watermelon, but is not as practical to measure in the field as maximum force. The work after maximum force parameter is thought to reflect cellular arrangement and membrane integrity that in turn impact sensory firmness and crispness. Watermelon cultivar types were correctly predicted by puncture test measurements in heart tissue 87% of the time, although descriptive analysis was correct 54% of the time. © 2016 Institute of Food Technologists®

Developing large-scale forcing data for single-column and cloud-resolving models from the Mixed-Phase Arctic Cloud Experiment

DOE PAGES

Xie, Shaocheng; Klein, Stephen A.; Zhang, Minghua; ...

2006-10-05

[1] This study represents an effort to develop Single-Column Model (SCM) and Cloud-Resolving Model large-scale forcing data from a sounding array in the high latitudes. An objective variational analysis approach is used to process data collected from the Atmospheric Radiation Measurement Program (ARM) Mixed-Phase Arctic Cloud Experiment (M-PACE), which was conducted over the North Slope of Alaska in October 2004. In this method the observed surface and top of atmosphere measurements are used as constraints to adjust the sounding data from M-PACE in order to conserve column-integrated mass, heat, moisture, and momentum. Several important technical and scientific issues related tomore » the data analysis are discussed. It is shown that the analyzed data reasonably describe the dynamic and thermodynamic features of the Arctic cloud systems observed during M-PACE. Uncertainties in the analyzed forcing fields are roughly estimated by examining the sensitivity of those fields to uncertainties in the upper-air data and surface constraints that are used in the analysis. Impacts of the uncertainties in the analyzed forcing data on SCM simulations are discussed. Results from the SCM tests indicate that the bulk features of the observed Arctic cloud systems can be captured qualitatively well using the forcing data derived in this study, and major model errors can be detected despite the uncertainties that exist in the forcing data as illustrated by the sensitivity tests. Lastly, the possibility of using the European Center for Medium-Range Weather Forecasts analysis data to derive the large-scale forcing over the Arctic region is explored.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bai, Xian-Xu, E-mail: bai@hfut.edu.cn; Wereley, Norman M.; Hu, Wei

A single-degree-of-freedom (SDOF) semi-active vibration control system based on a magnetorheological (MR) damper with an inner bypass is investigated in this paper. The MR damper employing a pair of concentric tubes, between which the key structure, i.e., the inner bypass, is formed and MR fluids are energized, is designed to provide large dynamic range (i.e., ratio of field-on damping force to field-off damping force) and damping force range. The damping force performance of the MR damper is modeled using phenomenological model and verified by the experimental tests. In order to assess its feasibility and capability in vibration control systems, themore » mathematical model of a SDOF semi-active vibration control system based on the MR damper and skyhook control strategy is established. Using an MTS 244 hydraulic vibration exciter system and a dSPACE DS1103 real-time simulation system, experimental study for the SDOF semi-active vibration control system is also conducted. Simulation results are compared to experimental measurements.« less

A nonlinear eigenvalue problem for self-similar spherical force-free magnetic fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lerche, I.; Low, B. C.

2014-10-15

An axisymmetric force-free magnetic field B(r, θ) in spherical coordinates is defined by a function r sin θB{sub φ}=Q(A) relating its azimuthal component to its poloidal flux-function A. The power law r sin θB{sub φ}=aA|A|{sup 1/n}, n a positive constant, admits separable fields with A=(A{sub n}(θ))/(r{sup n}) , posing a nonlinear boundary-value problem for the constant parameter a as an eigenvalue and A{sub n}(θ) as its eigenfunction [B. C. Low and Y. Q Lou, Astrophys. J. 352, 343 (1990)]. A complete analysis is presented of the eigenvalue spectrum for a given n, providing a unified understanding of the eigenfunctions and the physical relationship betweenmore » the field's degree of multi-polarity and rate of radial decay via the parameter n. These force-free fields, self-similar on spheres of constant r, have basic astrophysical applications. As explicit solutions they have, over the years, served as standard benchmarks for testing 3D numerical codes developed to compute general force-free fields in the solar corona. The study presented includes a set of illustrative multipolar field solutions to address the magnetohydrodynamics (MHD) issues underlying the observation that the solar corona has a statistical preference for negative and positive magnetic helicities in its northern and southern hemispheres, respectively; a hemispherical effect, unchanging as the Sun's global field reverses polarity in successive eleven-year cycles. Generalizing these force-free fields to the separable form B=(H(θ,φ))/(r{sup n+2}) promises field solutions of even richer topological varieties but allowing for φ-dependence greatly complicates the governing equations that have remained intractable. The axisymmetric results obtained are discussed in relation to this generalization and the Parker Magnetostatic Theorem. The axisymmetric solutions are mathematically related to a family of 3D time-dependent ideal MHD solutions for a polytropic fluid of index γ = 4/3 as discussed in the Appendix.« less

Conceptual design of a Bitter-magnet toroidal-field system for the ZEPHYR Ignition Test Reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, J.E.C.; Becker, H.D.; Bobrov, E.S.

1981-05-01

The following problems are described and discussed: (1) parametric studies - these studies examine among other things the interdependence of throat stresses, plasma parameters (margins of ignition) and stored energy. The latter is a measure of cost and is minimized in the present design; (2) magnet configuration - the shape of the plates are considered in detail including standard turns, turns located at beam ports, diagnostic and closure flanges; (3) ripple computation - this section describes the codes by which ripple is computed; (4) field diffusion and nuclear heating - the effect of magnetic field diffusion on heating is consideredmore » along with neutron heating. Current, field and temperature profiles are computed; (5) finite element analysis - the two and three dimensional finite element codes are described and the results discussed in detail; (6) structures engineering - this considers the calculation of critical stresses due to toroidal and overturning forces and discusses the method of constraint of these forces. The Materials Testing Program is also discussed; (7) fabrication - the methods available for the manufacture of the constituent parts of the Bitter plates, the method of assembly and remote maintenance are summarized.« less

Recent Developments and Applications of the CHARMM force fields

PubMed Central

Zhu, Xiao; Lopes, Pedro E.M.; MacKerell, Alexander D.

2011-01-01

Empirical force fields commonly used to describe the condensed phase properties of complex systems such as biological macromolecules are continuously being updated. Improvements in quantum mechanical (QM) methods used to generate target data, availability of new experimental target data, incorporation of new classes of compounds and new theoretical developments (eg. polarizable methods) make force-field development a dynamic domain of research. Accordingly, a number of improvements and extensions of the CHARMM force fields have occurred over the years. The objective of the present review is to provide an up-to-date overview of the CHARMM force fields. A limited presentation on the historical aspects of force fields will be given, including underlying methodologies and principles, along with a brief description of the strategies used for parameter development. This is followed by information on the CHARMM additive and polarizable force fields, including examples of recent applications of those force fields. PMID:23066428

Field Investigation of a Roof Fall Accident and Large Roadway Deformation Under Geologically Complex Conditions in an Underground Coal Mine

NASA Astrophysics Data System (ADS)

Wang, Hongwei; Xue, Sheng; Jiang, Yaodong; Deng, Daixin; Shi, Suzhen; Zhang, Dengqiang

2018-06-01

An investigation was undertaken to study the characteristics of large roadway deformation and driving force of roof fall in a geologically complex zone at Huangyanhui underground coal mine, Shanxi Province, China, and to determine the main factors contributing to a roof fall accident that occurred in this mine. A series of field tests were conducted in the mine to study the geological structures, in situ stress, excavation-damaged zones of the roadway, roof-to-floor and sidewall convergences, roof separation, bolts loading and island coal pillar stress. The results of these tests have revealed that the driving force of the large roadway deformation and roof fall was not the activation of the karst collapsed pillars or concentration stress in island coal pillar, but high levels of horizontal tectonic stress and fault slip were induced by mining activities.

Effects of reaction control system jet simulation on the stability and control characteristics of a 0.015-scale space shuttle orbiter model in the Ames Research Center 3.5-foot hypersonic wind tunnel

NASA Technical Reports Server (NTRS)

Dziubala, T. J.; Marroquin, J.; Cleary, J. W.; Mellenthin, J. A.

1973-01-01

An experimental investigation was performed in the Ames Research Center 3.5-Foot Hypersonic Wind Tunnel to obtain detailed effects which interactions between the RCS jet flow field and the local orbiter flow field have on orbiter hypersonic stability and control characteristics. Six-component force data were obtained through an angle-of-attack range of 15 to 35 deg with 0 deg angle of sideslip. The test was conducted with yaw, pitch and roll jet simulation at a free-stream Mach number of 10.3. These data simulate two SSV reentry flight conditions at Mach numbers of 28.3 and 10.3. Fuselage base pressures and pressures on the nonmetric RCS pods were obtained in addition to the basic force measurements. Model 42-0 was used for these tests.

Novel Control Scheme of Power Assisted Wheelchair for Preventing Overturn (Part I)-Adjustment of Assisted Torque and Performance Evaluation From Field Test-

NASA Astrophysics Data System (ADS)

Seki, Hirokazu; Hata, Naoki; Koyasu, Yuichi; Hori, Yoichi

Aged people and disabled people who have difficulty in walking are increasing. As one of mobility support, significance of power assisted wheelchair which assists driving force using electric motors and spreads their living areas has been enhanced. However, the increased driving force often causes a dangerous overturn of wheelchair. In this paper, control method to prevent power assisted wheelchair from overturning is proposed. It is found the front wheels rising is caused by magnitude and rapid increase of assisted torque. Therefore, feedforward control method to limit the assisted torque by tuning its magnitude or time constant is proposed. In order to emphasize safety and feeling of security, these methods make the front wheels no rise. The effectiveness of the proposed method is verified by the practical experiments and field test based performance evaluation using many trial subjects.

Static Load Test on Instrumented Pile - Field Data and Numerical Simulations

NASA Astrophysics Data System (ADS)

Krasiński, Adam; Wiszniewski, Mateusz

2017-09-01

Static load tests on foundation piles are generally carried out in order to determine load - the displacement characteristic of the pile head. For standard (basic) engineering practices this type of test usually provides enough information. However, the knowledge of force distribution along the pile core and its division into the friction along the shaft and the resistance under the base can be very useful. Such information can be obtained by strain gage pile instrumentation [1]. Significant investigations have been completed on this technology, proving its utility and correctness [8], [10], [12]. The results of static tests on instrumented piles are not easy to interpret. There are many factors and processes affecting the final outcome. In order to understand better the whole testing process and soil-structure behavior some investigations and numerical analyses were done. In the paper, real data from a field load test on instrumented piles is discussed and compared with numerical simulation of such a test in similar conditions. Differences and difficulties in the results interpretation with their possible reasons are discussed. Moreover, the authors used their own analytical solution for more reliable determination of force distribution along the pile. The work was presented at the XVII French-Polish Colloquium of Soil and Rock Mechanics, Łódź, 28-30 November 2016.

Akt2 deficiency is associated with anxiety and depressive behavior in mice.

PubMed

Leibrock, Christina; Ackermann, Teresa F; Hierlmeier, Michael; Lang, Florian; Borgwardt, Stefan; Lang, Undine E

2013-01-01

The economic burden associated with major depressive disorder and anxiety disorders render both disorders the most common and debilitating psychiatric illnesses. To date, the exact cellular and molecular mechanisms underlying the pathophysiology, successful treatment and prevention of these highly associated disorders have not been identified. Akt2 is a key protein in the phosphatidylinositide-3 (PI3K) / glycogen synthase 3 kinase (GSK3) signaling pathway, which in turn is involved in brain-derived neurotrophic factor (BDNF) effects on fear memory, mood stabilisation and action of several antidepressant drugs. The present study thus explored the impact of Akt2 on behaviour of mice. Behavioural studies (Open-Field, Light-Dark box, O-Maze, Forced Swimming Test, Emergence Test, Object Exploration Test, Morris Water Maze, Radial Maze) have been performed with Akt2 knockout mice (akt(-/-)) and corresponding wild type mice (akt(+/+)). Anxiety and depressive behavior was significantly higher in akt(-/-) than in akt(+/+) mice. The akt(-/-) mice were cognitively unimpaired but displayed increased anxiety in several behavioral tests (O-Maze test, Light-Dark box, Open Field test). Moreover, akt(-/-) mice spent more time floating in the Forced Swimming test, which is a classical feature of experimental depression. Akt2 might be a key factor in the pathophysiology of depression and anxiety. © 2013 S. Karger AG, Basel.

The effect of force feedback delay on stiffness perception and grip force modulation during tool-mediated interaction with elastic force fields

PubMed Central

Karniel, Amir; Nisky, Ilana

2015-01-01

During interaction with objects, we form an internal representation of their mechanical properties. This representation is used for perception and for guiding actions, such as in precision grip, where grip force is modulated with the predicted load forces. In this study, we explored the relationship between grip force adjustment and perception of stiffness during interaction with linear elastic force fields. In a forced-choice paradigm, participants probed pairs of virtual force fields while grasping a force sensor that was attached to a haptic device. For each pair, they were asked which field had higher level of stiffness. In half of the pairs, the force feedback of one of the fields was delayed. Participants underestimated the stiffness of the delayed field relatively to the nondelayed, but their grip force characteristics were similar in both conditions. We analyzed the magnitude of the grip force and the lag between the grip force and the load force in the exploratory probing movements within each trial. Right before answering which force field had higher level of stiffness, both magnitude and lag were similar between delayed and nondelayed force fields. These results suggest that an accurate internal representation of environment stiffness and time delay was used for adjusting the grip force. However, this representation did not help in eliminating the bias in stiffness perception. We argue that during performance of a perceptual task that is based on proprioceptive feedback, separate neural mechanisms are responsible for perception and action-related computations in the brain. PMID:25717155

The effect of force feedback delay on stiffness perception and grip force modulation during tool-mediated interaction with elastic force fields.

PubMed

Leib, Raz; Karniel, Amir; Nisky, Ilana

2015-05-01

During interaction with objects, we form an internal representation of their mechanical properties. This representation is used for perception and for guiding actions, such as in precision grip, where grip force is modulated with the predicted load forces. In this study, we explored the relationship between grip force adjustment and perception of stiffness during interaction with linear elastic force fields. In a forced-choice paradigm, participants probed pairs of virtual force fields while grasping a force sensor that was attached to a haptic device. For each pair, they were asked which field had higher level of stiffness. In half of the pairs, the force feedback of one of the fields was delayed. Participants underestimated the stiffness of the delayed field relatively to the nondelayed, but their grip force characteristics were similar in both conditions. We analyzed the magnitude of the grip force and the lag between the grip force and the load force in the exploratory probing movements within each trial. Right before answering which force field had higher level of stiffness, both magnitude and lag were similar between delayed and nondelayed force fields. These results suggest that an accurate internal representation of environment stiffness and time delay was used for adjusting the grip force. However, this representation did not help in eliminating the bias in stiffness perception. We argue that during performance of a perceptual task that is based on proprioceptive feedback, separate neural mechanisms are responsible for perception and action-related computations in the brain. Copyright © 2015 the American Physiological Society.

All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds.

PubMed

Bernardes, Carlos E S; Canongia Lopes, José N; Minas da Piedade, Manuel E

2013-10-31

A previously developed OPLS-based all-atom force field for organometallic compounds was extended to a series of first-, second-, and third-row transition metals based on the study of M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) complexes. For materials that are solid at ambient temperature and pressure (M = Cr, Mo, W) the validation of the force field was based on reported structural data and on the standard molar enthalpies of sublimation at 298.15 K, experimentally determined by Calvet-drop microcalorimetry using samples corresponding to a specific and well-characterized crystalline phase: Δ(sub)H(m)° = 72.6 ± 0.3 kJ·mol(–1) for Cr(CO)(6), 73.4 ± 0.3 kJ·mol(–1) for Mo(CO)(6), and 77.8 ± 0.3 kJ·mol(–1) for W(CO)(6). For liquids, where problems of polymorphism or phase mixtures are absent, critically analyzed literature data were used. The force field was able to reproduce the volumetric properties of the test set (density and unit cell volume) with an average deviations smaller than 2% and the experimentally determined enthalpies of sublimation and vaporization with an accuracy better than 2.3 kJ·mol(–1). The Lennard-Jones (12-6) potential function parameters used to calculate the repulsive and dispersion contributions of the metals within the framework of the force field were found to be transferable between chromium, iron, and nickel (first row) and between molybdenum and ruthenium (second row).

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field.

PubMed

Liu, Cui; Wang, Yang; Zhao, Dongxia; Gong, Lidong; Yang, Zhongzhi

2014-02-01

The integrity of the genetic information is constantly threatened by oxidizing agents. Oxidized guanines have all been linked to different types of cancers. Theoretical approaches supplement the assorted experimental techniques, and bring new sight and opportunities to investigate the underlying microscopic mechanics. Unfortunately, there is no specific force field to DNA system including oxidized guanines. Taking high level ab initio calculations as benchmark, we developed the ABEEMσπ fluctuating charge force field, which uses multiple fluctuating charges per atom. And it was applied to study the energies, structures and mutations of base pairs containing oxidized guanines. The geometries were obtained in reference to other studies or using B3LYP/6-31+G* level optimization, which is more rational and timesaving among 24 quantum mechanical methods selected and tested by this work. The energies were determined at MP2/aug-cc-pVDZ level with BSSE corrections. Results show that the constructed potential function can accurately simulate the change of H-bond and the buckled angle formed by two base planes induced by oxidized guanine, and it provides reliable information of hydrogen bonding, stacking interaction and the mutation processes. The performance of ABEEMσπ polarizable force field in predicting the bond lengths, bond angles, dipole moments etc. is generally better than those of the common force fields. And the accuracy of ABEEMσπ PFF is close to that of the MP2 method. This shows that ABEEMσπ model is a reliable choice for further research of dynamics behavior of DNA fragment including oxidized guanine. Copyright © 2013 Elsevier Inc. All rights reserved.

Poly(2,5-bis(N-Methyl-N-Hexylamino)Phenylene Vinylene) (BAM-PPV) as Pretreatment Coating for Aerospace Applications: Laboratory and Field Studies

PubMed Central

Zarras, Peter; Buhrmaster, Diane; Webber, Cindy; Anderson, Nicole; Stenger-Smith, John D.; Goodman, Paul A.

2014-01-01

In this study, an electroactive polymer (EAP), poly(2,5-bis(N-methyl-N-hexylamino)phenylene vinylene) (BAM-PPV) was investigated as a potential alternative surface pretreatment for hexavalent chromium (Cr(VI))-based aerospace coatings. BAM-PPV was tested as a pretreatment coating on an aerospace aluminum alloy (AA2024-T3) substrate in combination with a non-Cr(VI) epoxy primer and a polyurethane Advanced Performance Coating (APC) topcoat. This testing was undertaken to determine BAM-PPV’s adhesion, corrosion-inhibition, compatibility and survivability in laboratory testing and during outdoor field-testing. BAM-PPV showed excellent adhesion and acceptable corrosion performance in laboratory testing. The BAM-PPV aerospace coating system (BAM-PPV, non-Cr(VI) epoxy primer and polyurethane APC topcoat) was field tested for one year on the rear hatch door of the United States Air Force C-5 cargo plane. After one year of field testing there was no evidence of delamination or corrosion of the BAM-PPV aerospace coating system. PMID:28788292

Poly(2,5-bis(N-Methyl-N-Hexylamino)Phenylene Vinylene) (BAM-PPV) as Pretreatment Coating for Aerospace Applications: Laboratory and Field Studies.

PubMed

Zarras, Peter; Buhrmaster, Diane; Webber, Cindy; Anderson, Nicole; Stenger-Smith, John D; Goodman, Paul A

2014-12-17

In this study, an electroactive polymer (EAP), poly(2,5-bis( N -methyl- N -hexylamino)phenylene vinylene) (BAM-PPV) was investigated as a potential alternative surface pretreatment for hexavalent chromium (Cr(VI))-based aerospace coatings. BAM-PPV was tested as a pretreatment coating on an aerospace aluminum alloy (AA2024-T3) substrate in combination with a non-Cr(VI) epoxy primer and a polyurethane Advanced Performance Coating (APC) topcoat. This testing was undertaken to determine BAM-PPV's adhesion, corrosion-inhibition, compatibility and survivability in laboratory testing and during outdoor field-testing. BAM-PPV showed excellent adhesion and acceptable corrosion performance in laboratory testing. The BAM-PPV aerospace coating system (BAM-PPV, non-Cr(VI) epoxy primer and polyurethane APC topcoat) was field tested for one year on the rear hatch door of the United States Air Force C-5 cargo plane. After one year of field testing there was no evidence of delamination or corrosion of the BAM-PPV aerospace coating system.

It's Rather like Learning a Language: Development of talk and conceptual understanding in mechanics lessons

NASA Astrophysics Data System (ADS)

Rincke, Karsten

2011-01-01

Although a broad literature exists concerning the development of conceptual understanding of force and other topics within mechanics, little is known about the role and development of students' talk about the subject. The paper presents an in-depth investigation of students' talk whilst being introduced to the concept of force. The main research goal was to investigate and understand how students develop an understanding of the concept of force and how they use and understand the term 'force'. Therefore, we make relation to the research field of students' preconceptions and the field of second language learning. Two classes of students (N = 47) were videotaped during a time period of nine lessons, each transcribed and analysed using a category system. Additional data were obtained via written tasks, logs kept by the students, and tests. The detailed analysis of the talk and the results of the tests indicate that students face difficulties in using the term 'force' scientifically similar to those in a foreign language instruction. Vygotsky already recognised a relationship between learning in science and learning a language. In this paper, important aspects of this relationship are discussed based upon empirical data. We conclude that in some respects it might be useful to make reference to the research related to language learning when thinking about improving science education. In particular, according to Selinker's concept of interlanguage describing language-learning processes within language instruction, the language used by the students during physics lessons can be viewed as a 'scientific interlanguage'.

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

PubMed

Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

2018-05-08

We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

Enhanced sampling molecular dynamics simulation captures experimentally suggested intermediate and unfolded states in the folding pathway of Trp-cage miniprotein.

PubMed

Shao, Qiang; Shi, Jiye; Zhu, Weiliang

2012-09-28

The ability of molecular dynamics simulation to capturing the transient states within the folding pathway of protein is important to the understanding of protein folding mechanism. In the present study, the integrated-tempering-sampling molecular dynamics (ITS-MD) simulation was performed to investigate the transient states including intermediate and unfolded ones in the folding pathway of a miniprotein, Trp-cage. Three force fields (FF03, FF99SB, and FF96) were tested, and both intermediate and unfolded states with their characteristics in good agreement with experiments were observed during the simulations, which supports the hypothesis that observable intermediates might present in the folding pathway of small polypeptides. In addition, it was demonstrated that FF03 force field as combined with ITS-MD is in overall a more proper force field than the others in reproducing experimentally recorded properties in UVRS, ECD, and NMR, Photo-CIDNP NMR, and IR T-jump experiments, and the folding∕unfolding thermodynamics parameters, such as ΔG(U), ΔC(p), and ΔH(U) (T(m)). In summary, the present study showed that using suitable force field and energy sampling method, molecular dynamics simulation could capture the transient states within the folding pathway of protein which are consistent with the experimental measurements, and thus provide information of protein folding mechanism and thermodynamics.

Osmotic Pressure Simulations of Amino Acids and Peptides Highlight Potential Routes to Protein Force Field Parameterization

PubMed Central

Miller, Mark S.; Lay, Wesley K.

2016-01-01

Recent molecular dynamics (MD) simulations of proteins have suggested that common force fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt to determine the causes of these effects, we have measured the osmotic coefficients of a number of amino acids using the AMBER ff99SB-ILDN force field with two popular water models, and compared the results with available experimental data. With TIP4P-Ew water, interactions between aliphatic residues agree well with experiment, but interactions of the polar residues serine and threonine are found to be excessively attractive. For all tested amino acids, the osmotic coefficients are lower when the TIP3P water model is used. Additional simulations performed on charged amino acids indicate that the osmotic coefficients are strongly dependent on the parameters assigned to the salt ions, with a reparameterization of the sodium:carboxylate interaction reported by the Aksimentiev group significantly improving description of the osmotic coefficient for glutamate. For five neutral amino acids, we also demonstrate a decrease in solute-solute attractions using the recently reported TIP4P-D water model and using the KBFF force field. Finally, we show that for four two-residue peptides improved agreement with experiment can be achieved by re-deriving the partial charges for each peptide. PMID:27052117

Incremental Aerodynamic Coefficient Database for the USA2

NASA Technical Reports Server (NTRS)

Richardson, Annie Catherine

2016-01-01

In March through May of 2016, a wind tunnel test was conducted by the Aerosciences Branch (EV33) to visually study the unsteady aerodynamic behavior over multiple transition geometries for the Universal Stage Adapter 2 (USA2) in the MSFC Aerodynamic Research Facility's Trisonic Wind Tunnel (TWT). The purpose of the test was to make a qualitative comparison of the transonic flow field in order to provide a recommended minimum transition radius for manufacturing. Additionally, 6 Degree of Freedom force and moment data for each configuration tested was acquired in order to determine the geometric effects on the longitudinal aerodynamic coefficients (Normal Force, Axial Force, and Pitching Moment). In order to make a quantitative comparison of the aerodynamic effects of the USA2 transition geometry, the aerodynamic coefficient data collected during the test was parsed and incorporated into a database for each USA2 configuration tested. An incremental aerodynamic coefficient database was then developed using the generated databases for each USA2 geometry as a function of Mach number and angle of attack. The final USA2 coefficient increments will be applied to the aerodynamic coefficients of the baseline geometry to adjust the Space Launch System (SLS) integrated launch vehicle force and moment database based on the transition geometry of the USA2.

Recent Advances of MEMS Resonators for Lorentz Force Based Magnetic Field Sensors: Design, Applications and Challenges.

PubMed

Herrera-May, Agustín Leobardo; Soler-Balcazar, Juan Carlos; Vázquez-Leal, Héctor; Martínez-Castillo, Jaime; Vigueras-Zuñiga, Marco Osvaldo; Aguilera-Cortés, Luz Antonio

2016-08-24

Microelectromechanical systems (MEMS) resonators have allowed the development of magnetic field sensors with potential applications such as biomedicine, automotive industry, navigation systems, space satellites, telecommunications and non-destructive testing. We present a review of recent magnetic field sensors based on MEMS resonators, which operate with Lorentz force. These sensors have a compact structure, wide measurement range, low energy consumption, high sensitivity and suitable performance. The design methodology, simulation tools, damping sources, sensing techniques and future applications of magnetic field sensors are discussed. The design process is fundamental in achieving correct selection of the operation principle, sensing technique, materials, fabrication process and readout systems of the sensors. In addition, the description of the main sensing systems and challenges of the MEMS sensors are discussed. To develop the best devices, researches of their mechanical reliability, vacuum packaging, design optimization and temperature compensation circuits are needed. Future applications will require multifunctional sensors for monitoring several physical parameters (e.g., magnetic field, acceleration, angular ratio, humidity, temperature and gases).

Recent Advances of MEMS Resonators for Lorentz Force Based Magnetic Field Sensors: Design, Applications and Challenges

PubMed Central

Herrera-May, Agustín Leobardo; Soler-Balcazar, Juan Carlos; Vázquez-Leal, Héctor; Martínez-Castillo, Jaime; Vigueras-Zuñiga, Marco Osvaldo; Aguilera-Cortés, Luz Antonio

2016-01-01

Microelectromechanical systems (MEMS) resonators have allowed the development of magnetic field sensors with potential applications such as biomedicine, automotive industry, navigation systems, space satellites, telecommunications and non-destructive testing. We present a review of recent magnetic field sensors based on MEMS resonators, which operate with Lorentz force. These sensors have a compact structure, wide measurement range, low energy consumption, high sensitivity and suitable performance. The design methodology, simulation tools, damping sources, sensing techniques and future applications of magnetic field sensors are discussed. The design process is fundamental in achieving correct selection of the operation principle, sensing technique, materials, fabrication process and readout systems of the sensors. In addition, the description of the main sensing systems and challenges of the MEMS sensors are discussed. To develop the best devices, researches of their mechanical reliability, vacuum packaging, design optimization and temperature compensation circuits are needed. Future applications will require multifunctional sensors for monitoring several physical parameters (e.g., magnetic field, acceleration, angular ratio, humidity, temperature and gases). PMID:27563912

Instrumented socket inserts for sensing interaction at the limb-socket interface.

PubMed

Swanson, Eric C; McLean, Jake B; Allyn, Katheryn J; Redd, Christian B; Sanders, Joan E

2018-01-01

The objective of this research was to investigate a strategy for designing and fabricating computer-manufactured socket inserts that were embedded with sensors for field monitoring of limb-socket interactions of prosthetic users. An instrumented insert was fabricated for a single trans-tibial prosthesis user that contained three sensor types (proximity sensor, force sensing resistor, and inductive sensor), and the system was evaluated through a sequence of laboratory clinical tests and two days of field use. During in-lab tests 3 proximity sensors accurately distinguish between don and doff states; 3 of 4 force sensing resistors measured gradual pressure increases as weight-bearing increased; and the inductive sensor indicated that as prosthetic socks were added the limb moved farther out of the socket and pistoning amplitude decreased. Multiple sensor types were necessary in analysis of field collected data to interpret how sock changes affected limb-socket interactions. Instrumented socket inserts, with sensors selected to match clinical questions of interest, have the potential to provide important insights to improve patient care. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

Detection and characterization of elongated bubbles and drops in two-phase flow using magnetic fields

NASA Astrophysics Data System (ADS)

Wiederhold, A.; Boeck, T.; Resagk, C.

2017-08-01

We report a method to detect and to measure the size and velocity of elongated bubbles or drops in a dispersed two-phase flow. The difference of the magnetic susceptibilities between two phases causes a force on the interface between both phases when it is exposed to an external magnetic field. The force is measured with a state-of-the-art electromagnetic compensation balance. While the front and the back of the bubble pass the magnetic field, two peaks in the force signal appear, which can be used to calculate the velocity and geometry parameters of the bubble. We achieve a substantial advantage over other bubble detection techniques because this technique is contactless, non-invasive, independent of the electrical conductivity and can be applied to opaque or aggressive fluids. The measurements are performed in an inclined channel with air bubbles and paraffin oil drops in water. The bubble length is in the range of 0.1-0.25 m and the bubble velocity lies between 0.02-0.22 m s-1. Furthermore we show that it is possible to apply this measurement principle for nondestructive testing (NDT) of diamagnetic and paramagnetic materials like metal, plastics or glass, provided that defects are in the range of 10‒2 m. This technique opens up new possibilities in industrial applications to measure two-phase flow parameters and in material testing.

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

A possible mechanism for anxiolytic and antidepressant effects of alpha- and beta-amyrin from Protium heptaphyllum (Aubl.) March.

PubMed

Aragão, G F; Carneiro, L M V; Junior, A P F; Vieira, L C; Bandeira, P N; Lemos, T L G; Viana, G S de B

2006-12-01

In the present study, we examined the anxiolytic and antidepressant effects of the mixture of alpha- and beta-amyrin (AMY), pentacyclic triterpenes isolated from the stem bark resin of Protium heptaphyllum. These effects of AMY were demonstrated by the open-field, elevated-plus-maze, rota rod, forced swimming, and pentobarbital-induced sleeping time tests, in mice. In the open-field test, AMY at the doses of 10, 25 and 50 mg/kg, after intraperitoneal or oral administrations, significantly decreased the number of crossings, grooming, and rearing. All these effects were reversed by the pre-treatment with flumazenil (2.5 mg/kg, i.p.), similarly to those observed with diazepam used as a positive standard. In the elevated-plus-maze test, AMY increased the time of permanence and the number of entrances in the open arms. On the contrary, the time of permanence and the number of entrances in the closed arms were decreased. All these effects were also completely reversed by flumazenil, an antagonist of benzodiazepine receptors. In the pentobarbital-induced sleeping time test, AMY at the same doses significantly increased the animals sleeping time duration. In the rota rod test, AMY did not alter motor coordination and, thus, was devoid of effects, as related to controls. Since AMY, at the doses of 10 and 25 mg/kg, showed a sedative effect in the open field test, lower doses (2.5 and 5.0 mg/kg) were used in the forced swimming test, producing a decrease in the immobility time, similarly to that of imipramine, the positive control. The effect of AMI was greater when it was administered 15 min after imipramine (10 mg/kg). However, the antidepressant AMY effects were not altered by the previous administration of paroxetine, a selective blocker of serotonin uptake. In addition, AMY effects in the forced swimming test were totally blocked by reserpine pretreatment, a drug known to induce depletion of biogenic amines. In conclusion, the present work evidenced sedative and anxiolytic effects of AMY that might involve an action on benzodiazepine-type receptors, and also an antidepressant effect where noradrenergic mechanisms will probably play a role.

Reparameterization of RNA chi Torsion Parameters for the AMBER Force Field and Comparison to NMR Spectra for Cytidine and Uridine.

PubMed

Yildirim, Ilyas; Stern, Harry A; Kennedy, Scott D; Tubbs, Jason D; Turner, Douglas H

2010-05-11

A reparameterization of the torsional parameters for the glycosidic dihedral angle, chi, for the AMBER99 force field in RNA nucleosides is used to provide a modified force field, AMBER99chi. Molecular dynamics simulations of cytidine, uridine, adenosine, and guanosine in aqueous solution using the AMBER99 and AMBER99chi force fields are compared with NMR results. For each nucleoside and force field, 10 individual molecular dynamics simulations of 30 ns each were run. For cytidine with AMBER99chi force field, each molecular dynamics simulation time was extended to 120 ns for convergence purposes. Nuclear magnetic resonance (NMR) spectroscopy, including one-dimensional (1D) (1)H, steady-state 1D (1)H nuclear Overhauser effect (NOE), and transient 1D (1)H NOE, was used to determine the sugar puckering and preferred base orientation with respect to the ribose of cytidine and uridine. The AMBER99 force field overestimates the population of syn conformations of the base orientation and of C2'-endo sugar puckering of the pyrimidines, while the AMBER99chi force field's predictions are more consistent with NMR results. Moreover, the AMBER99 force field prefers high anti conformations with glycosidic dihedral angles around 310 degrees for the base orientation of purines. The AMBER99chi force field prefers anti conformations around 185 degrees , which is more consistent with the quantum mechanical calculations and known 3D structures of folded ribonucleic acids (RNAs). Evidently, the AMBER99chi force field predicts the structural characteristics of ribonucleosides better than the AMBER99 force field and should improve structural and thermodynamic predictions of RNA structures.

Validating empirical force fields for molecular-level simulation of cellulose dissolution

USDA-ARS?s Scientific Manuscript database

The calculations presented here, which include dynamics simulations using analytical force fields and first principles studies, indicate that the COMPASS force field is preferred over the Dreiding and Universal force fields for studying dissolution of large cellulose structures. The validity of thes...

Hierarchical atom type definitions and extensible all-atom force fields.

PubMed

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

MICROSCOPE Mission: First Results of a Space Test of the Equivalence Principle.

PubMed

Touboul, Pierre; Métris, Gilles; Rodrigues, Manuel; André, Yves; Baghi, Quentin; Bergé, Joël; Boulanger, Damien; Bremer, Stefanie; Carle, Patrice; Chhun, Ratana; Christophe, Bruno; Cipolla, Valerio; Damour, Thibault; Danto, Pascale; Dittus, Hansjoerg; Fayet, Pierre; Foulon, Bernard; Gageant, Claude; Guidotti, Pierre-Yves; Hagedorn, Daniel; Hardy, Emilie; Huynh, Phuong-Anh; Inchauspe, Henri; Kayser, Patrick; Lala, Stéphanie; Lämmerzahl, Claus; Lebat, Vincent; Leseur, Pierre; Liorzou, Françoise; List, Meike; Löffler, Frank; Panet, Isabelle; Pouilloux, Benjamin; Prieur, Pascal; Rebray, Alexandre; Reynaud, Serge; Rievers, Benny; Robert, Alain; Selig, Hanns; Serron, Laura; Sumner, Timothy; Tanguy, Nicolas; Visser, Pieter

2017-12-08

According to the weak equivalence principle, all bodies should fall at the same rate in a gravitational field. The MICROSCOPE satellite, launched in April 2016, aims to test its validity at the 10^{-15} precision level, by measuring the force required to maintain two test masses (of titanium and platinum alloys) exactly in the same orbit. A nonvanishing result would correspond to a violation of the equivalence principle, or to the discovery of a new long-range force. Analysis of the first data gives δ(Ti,Pt)=[-1±9(stat)±9(syst)]×10^{-15} (1σ statistical uncertainty) for the titanium-platinum Eötvös parameter characterizing the relative difference in their free-fall accelerations.

MICROSCOPE Mission: First Results of a Space Test of the Equivalence Principle

NASA Astrophysics Data System (ADS)

Touboul, Pierre; Métris, Gilles; Rodrigues, Manuel; André, Yves; Baghi, Quentin; Bergé, Joël; Boulanger, Damien; Bremer, Stefanie; Carle, Patrice; Chhun, Ratana; Christophe, Bruno; Cipolla, Valerio; Damour, Thibault; Danto, Pascale; Dittus, Hansjoerg; Fayet, Pierre; Foulon, Bernard; Gageant, Claude; Guidotti, Pierre-Yves; Hagedorn, Daniel; Hardy, Emilie; Huynh, Phuong-Anh; Inchauspe, Henri; Kayser, Patrick; Lala, Stéphanie; Lämmerzahl, Claus; Lebat, Vincent; Leseur, Pierre; Liorzou, Françoise; List, Meike; Löffler, Frank; Panet, Isabelle; Pouilloux, Benjamin; Prieur, Pascal; Rebray, Alexandre; Reynaud, Serge; Rievers, Benny; Robert, Alain; Selig, Hanns; Serron, Laura; Sumner, Timothy; Tanguy, Nicolas; Visser, Pieter

2017-12-01

According to the weak equivalence principle, all bodies should fall at the same rate in a gravitational field. The MICROSCOPE satellite, launched in April 2016, aims to test its validity at the 10-15 precision level, by measuring the force required to maintain two test masses (of titanium and platinum alloys) exactly in the same orbit. A nonvanishing result would correspond to a violation of the equivalence principle, or to the discovery of a new long-range force. Analysis of the first data gives δ (Ti ,Pt )=[-1 ±9 (stat)±9 (syst)]×10-15 (1 σ statistical uncertainty) for the titanium-platinum Eötvös parameter characterizing the relative difference in their free-fall accelerations.

A force field for dynamic Cu-BTC metal-organic framework.

PubMed

Zhao, Lei; Yang, Qingyuan; Ma, Qintian; Zhong, Chongli; Mi, Jianguo; Liu, Dahuan

2011-02-01

A new force field that can describe the flexibility of Cu-BTC metal-organic framework (MOF) was developed in this work. Part of the parameters were obtained using density functional theory calculations, and the others were taken from other force fields. The new force field could reproduce well the experimental crystal structure, negative thermal expansion, vibrational properties as well as adsorption behavior in Cu-BTC. In addition, the bulk modulus of Cu-BTC was predicted using the new force field. We believe the new force field is useful in understanding the structure-property relationships for MOFs, and the approach can be extended to other MOFs.

Behavioural profiles of two Wistar rat lines selectively bred for high or low anxiety-related behaviour.

PubMed

Liebsch, G; Montkowski, A; Holsboer, F; Landgraf, R

1998-08-01

Over the past years, two breeding lines, derived originally from outbred Wistar rats, have been established that differ markedly and consistently in their anxiety-related behaviour in the elevated plus-maze. At the age of ten weeks, rats were tested once on the elevated plus-maze and the males and females displaying the most anxious and the least anxious behaviour were sib-mated to start a new generation of the high anxiety-related behaviour (HAB) and the low anxiety-related behaviour (LAB) lines, respectively. The resulting difference in emotionality between these two lines was also evident in an open field test and correlated with differences in the forced swim test. In the open field, the HAB rats tended to be less active and explored the central zone of the open field much less than the LAB animals. In the forced swim test, HAB rats started floating earlier, spent significantly more time in this immobile posture and struggled less than LAB rats. However, in an olfactory-cued social discrimination task there was no difference between male and female animals from either line. The overall performance in these various behavioural tests suggests that selective breeding has resulted in rat lines not only differing markedly in their innate anxiety-related behaviour in the plus-maze, but also in other stress-related behavioural performances, suggesting a close link between the emotional evaluation of a novel and stressful situation and an individual's coping strategy.

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.

PubMed

Riniker, Sereina

2018-03-26

In molecular dynamics or Monte Carlo simulations, the interactions between the particles (atoms) in the system are described by a so-called force field. The empirical functional form of classical fixed-charge force fields dates back to 1969 and remains essentially unchanged. In a fixed-charge force field, the polarization is not modeled explicitly, i.e. the effective partial charges do not change depending on conformation and environment. This simplification allows, however, a dramatic reduction in computational cost compared to polarizable force fields and in particular quantum-chemical modeling. The past decades have shown that simulations employing carefully parametrized fixed-charge force fields can provide useful insights into biological and chemical questions. This overview focuses on the four major force-field families, i.e. AMBER, CHARMM, GROMOS, and OPLS, which are based on the same classical functional form and are continuously improved to the present day. The overview is aimed at readers entering the field of (bio)molecular simulations. More experienced users may find the comparison and historical development of the force-field families interesting.

Magnetically adjustable intraocular lens.

PubMed

Matthews, Michael Wayne; Eggleston, Harry Conrad; Pekarek, Steven D; Hilmas, Greg Eugene

2003-11-01

To provide a noninvasive, magnetic adjustment mechanism to the repeatedly and reversibly adjustable, variable-focus intraocular lens (IOL). University of Missouri-Rolla, Rolla, and Eggleston Adjustable Lens, St. Louis, Missouri, USA. Mechanically adjustable IOLs have been fabricated and tested. Samarium and cobalt rare-earth magnets have been incorporated into the poly(methyl methacrylate) (PMMA) optic of these adjustable lenses. The stability of samarium and cobalt in the PMMA matrix was examined with leaching studies. Operational force testing of the magnetic optics with emphasis on the rotational forces of adjustment was done. Prototype optics incorporating rare-earth magnetic inserts were consistently produced. After 32 days in solution, samarium and cobalt concentration reached a maximum of 5 ppm. Operational force measurements indicate that successful adjustments of this lens can be made using external magnetic fields with rotational torques in excess of 0.6 ounce inch produced. Actual lenses were remotely adjusted using magnetic fields. The magnetically adjustable version of this IOL is a viable and promising means of handling the common issues of postoperative refractive errors without the requirement of additional surgery. The repeatedly adjustable mechanism of this lens also holds promise for the developing eyes of pediatric patients and the changing needs of all patients.

Startle stimuli reduce the internal model control in discrete movements.

PubMed

Wright, Zachary A; Rogers, Mark W; MacKinnon, Colum D; Patton, James L

2009-01-01

A well known and major component of movement control is the feedforward component, also known as the internal model. This model predicts and compensates for expected forces seen during a movement, based on recent experience, so that a well-learned task such as reaching to a target can be executed in a smooth straight manner. It has recently been shown that the state of preparation of planned movements can be tested using a startling acoustic stimulus (SAS). SAS, presented 500, 250 or 0 ms before the expected "go" cue resulted in the early release of the movement trajectory associated with the after-effects of the force field training (i.e. the internal model). In a typical motor adaptation experiment with a robot-applied force field, we tested if a SAS stimulus influences the size of after-effects that are typically seen. We found that in all subjects the after-effect magnitudes were significantly reduced when movements were released by SAS, although this effect was not further modulated by the timing of SAS. Reduced after-effects reveal at least partial existence of learned preparatory control, and identify startle effects that could influence performance in tasks such as piloting, teleoperation, and sports.

Detecting the magnetic response of iron oxide capped organosilane nanostructures using magnetic sample modulation and atomic force microscopy.

PubMed

Li, Jie-Ren; Lewandowski, Brian R; Xu, Song; Garno, Jayne C

2009-06-15

A new imaging strategy using atomic force microscopy (AFM) is demonstrated for mapping magnetic domains at size regimes below 100 nm. The AFM-based imaging mode is referred to as magnetic sample modulation (MSM), since the flux of an AC-generated electromagnetic field is used to induce physical movement of magnetic nanomaterials on surfaces during imaging. The AFM is operated in contact mode using a soft, nonmagnetic tip to detect the physical motion of the sample. By slowly scanning an AFM probe across a vibrating area of the sample, the frequency and amplitude of vibration induced by the magnetic field is tracked by changes in tip deflection. Thus, the AFM tip serves as a force and motion sensor for mapping the vibrational response of magnetic nanomaterials. Essentially, MSM is a hybrid of contact mode AFM combined with selective modulation of magnetic domains. The positional feedback loop for MSM imaging is the same as that used for force modulation and contact mode AFM; however, the vibration of the sample is analyzed using channels of a lock-in amplifier. The investigations are facilitated by nanofabrication methods combining particle lithography with organic vapor deposition and electroless deposition of iron oxide, to prepare designed test platforms of magnetic materials at nanometer length scales. Custom test platforms furnished suitable surfaces for MSM characterizations at the level of individual metal nanostructures.

Subthalamic Nucleus Local Field Potential Activity Helps Encode Motor Effort Rather Than Force in Parkinsonism

PubMed Central

Pogosyan, Alek; Ashkan, Keyoumars; Cheeran, Binith; FitzGerald, James J.; Green, Alexander L.; Aziz, Tipu; Foltynie, Thomas; Limousin, Patricia; Zrinzo, Ludvic; Brown, Peter

2015-01-01

Local field potential (LFP) recordings from patients with deep brain stimulation electrodes in the basal ganglia have suggested that frequency-specific activities correlate with force or effort, but previous studies have not been able to disambiguate the two. Here, we dissociated effort from actual force generated by contrasting the force generation of different fingers while recording LFP activity from the subthalamic nucleus (STN) in patients with Parkinson's disease who had undergone functional surgery. Patients were studied while on their normal dopaminergic medication. We investigated the relationship between frequency-specific oscillatory activity in the STN and voluntary flexion of either the index or little finger at different effort levels. At each tested effort level (10%, 25%, and 40% of the maximal voluntary contraction force of each individual finger), the index finger generated larger force than the little finger. Movement-related suppression of beta-band power in the STN LFP was significantly modulated by effort, but not by which finger was used, suggesting that the beta suppression in the STN LFP during sustained contraction serves as a proxy for effort. The absolute force scaled with beta power suppression, but with the scaling determined by the maximal voluntary contraction force of the motor effector. Our results argue against the hypothesis that the basal ganglia are directly involved in the parameterization of force during movement and support a role of the STN in the control of motor effort to be attributed to a response. PMID:25878267

Modeling the mechanism of CLN025 beta-hairpin formation

NASA Astrophysics Data System (ADS)

McKiernan, Keri A.; Husic, Brooke E.; Pande, Vijay S.

2017-09-01

Beta-hairpins are substructures found in proteins that can lend insight into more complex systems. Furthermore, the folding of beta-hairpins is a valuable test case for benchmarking experimental and theoretical methods. Here, we simulate the folding of CLN025, a miniprotein with a beta-hairpin structure, at its experimental melting temperature using a range of state-of-the-art protein force fields. We construct Markov state models in order to examine the thermodynamics, kinetics, mechanism, and rate-determining step of folding. Mechanistically, we find the folding process is rate-limited by the formation of the turn region hydrogen bonds, which occurs following the downhill hydrophobic collapse of the extended denatured protein. These results are presented in the context of established and contradictory theories of the beta-hairpin folding process. Furthermore, our analysis suggests that the AMBER-FB15 force field, at this temperature, best describes the characteristics of the full experimental CLN025 conformational ensemble, while the AMBER ff99SB-ILDN and CHARMM22* force fields display a tendency to overstabilize the native state.

Characteristics on electodynamic suspension simulator with HTS levitation magnet

NASA Astrophysics Data System (ADS)

Lee, J.; Bae, D. K.; Sim, K.; Chung, Y. D.; Lee, Y.-S.

2009-10-01

High- Tc superconducting (HTSC) electrodynamic suspension (EDS) system basically consists of the HTSC levitation magnet and the ground conductor. The levitation force of EDS system is forms by the interaction between the moving magnetic field produced by the onboard levitation magnet and the induced magnetic field produced by eddy current in the ground conductor. This paper deals with the characteristics of the EDS simulators with high- Tc superconducting (HTS) levitation magnet. Two EDS simulator systems, rotating type EDS simulator and static type EDS simulator, were studied in this paper. The rotating type EDS simulator consists of a HTS levitation magnet and a 1.5 m diameter rotating ground conductor, a motor, the supporting structure and force measuring devices. In the static type EDS simulator, instead of moving magnetic field, AC current was applied to the fixed HTS levitation magnet to induce the eddy current. The static type EDS simulator consists of a HTS levitation magnet, a ground conductor, force measuring devices and supporting structure. The double-pancake type HTSC levitation magnet was designed, manufactured and tested in the EDS simulator.

Scrutinizing Molecular Mechanics Force Fields on the Submicrosecond Timescale with NMR Data

PubMed Central

Lange, Oliver F.; van der Spoel, David; de Groot, Bert L.

2010-01-01

Abstract Protein dynamics on the atomic level and on the microsecond timescale has recently become accessible from both computation and experiment. To validate molecular dynamics (MD) at the submicrosecond timescale against experiment we present microsecond MD simulations in 10 different force-field configurations for two globular proteins, ubiquitin and the gb3 domain of protein G, for which extensive NMR data is available. We find that the reproduction of the measured NMR data strongly depends on the chosen force field and electrostatics treatment. Generally, particle-mesh Ewald outperforms cut-off and reaction-field approaches. A comparison to measured J-couplings across hydrogen bonds suggests that there is room for improvement in the force-field description of hydrogen bonds in most modern force fields. Our results show that with current force fields, simulations beyond hundreds of nanoseconds run an increased risk of undergoing transitions to nonnative conformational states or will persist within states of high free energy for too long, thus skewing the obtained population frequencies. Only for the AMBER99sb force field have such transitions not been observed. Thus, our results have significance for the interpretation of data obtained with long MD simulations, for the selection of force fields for MD studies and for force-field development. We hope that this comprehensive benchmark based on NMR data applied to many popular MD force fields will serve as a useful resource to the MD community. Finally, we find that for gb3, the force-field AMBER99sb reaches comparable accuracy in back-calculated residual dipolar couplings and J-couplings across hydrogen bonds to ensembles obtained by refinement against NMR data. PMID:20643085

Design, analysis, and fabrication of a piezoelectric force plate

NASA Astrophysics Data System (ADS)

Hoummadi, Elias; Safaei, Mohsen; Anton, Steven R.

2017-04-01

Force plates are used to detect static and dynamic reaction forces due to presence of stationary or moving objects as well as the location of applied forces. The application of force plates in various biomechanical fields, such as gait analysis, has been widely suggested and investigated in the past. Several sensor technologies like piezoelectrics, capacitance gauges, and piezoresistive sensors are utilized to develop force plates with special characteristics. Among the technologies employed in force plate designs, piezoelectrics present the ability of providing a self-powered sensory system. Recently, it has been suggested to implement piezoelectric transducers as sensors in the tibial bearing of total knee replacement (TKR) implants in order to transform the knee bearing into a force plate with the ability to detect force and contact point location for in vivo knee load analysis. Considering this application, a simplified design of a force plate instrumented with six piezoelectric transducers is presented in this study. The force plate is modeled using a finite element (FE) model to investigate the sensing performance of the system. In order to validate the simulation, a prototype force plate is fabricated and tested under the same loading condition applied on the FE model. The results are presented in terms of measured location and amplitude of applied force measured by the piezoelectric transducers. For the FE simulation, the deviation of the measured location of the applied force from the actual location is obtained as 0.62 mm in the x-direction and 0.13 mm in the y-direction, and the error in the amplitude of the measured force is 0.03% of the applied force. On the other hand, the deviation in the measured location of the force from the experimental test is 0.53 mm in the x-direction and 0.1 mm in the y-direction, while the error in force is 3.6% of the applied force. The small quantities of error in both sensed location and amplitude of applied force obtained from the FE simulation and experimental test results demonstrates the potential of the proposed design to be utilized as the sensor in the knee bearing of TKR implants.

Novel Applications of Magnetic Fields for Fluid Flow Control and for Simulating Variable Gravity Conditions

NASA Technical Reports Server (NTRS)

Ramachandran, N.

2005-01-01

Static and dynamic magnetic fields have been used to control convection in many materials processing applications. In most of the applications, convection control (damping or enhancement) is achieved through the Lorentz force that can be tailored to counteract/assist dominant system flows. This technique has been successfully applied to liquids that are electrically conducting, such as high temperature melts of semiconductors, metals and alloys, etc. In liquids with low electrical conductivity such as ionic solutions of salts in water, the Lorentz force is weak and hence not very effective and alternate ways of flow control are necessary. If the salt in solution is paramagnetic then the variation of magnetic susceptibility with temperature and/or concentration can be used for flow control. For thermal buoyancy driven flows this can be accomplished in a temperature range below the Curie point of the salt. The magnetic force is proportional to the magnetic susceptibility and the product of the magnetic field and its gradient. By suitably positioning the experiment cell in the magnet, system flows can be assisted or countered, as desired. A similar approach can be extended to diamagnetic substances and fluids but the required magnetic force is considerably larger than that required for paramagnetic substances. The presentation will provide an overview of work to date on a NASA fluid physics sponsored project that aims to test the hypothesis of convective flow control using strong magnetic fields in protein crystal growth. The objective is to understand the nature of the various forces that come into play, delineate causative factors for fluid flow and to quantify them through experiments, analysis, and numerical modeling. The seminar will report specifically on the experimental results using paramagnetic salts and solutions in magnetic fields and compare them to analytical predictions. Applications of the concept to protein crystallization studies will be discussed. The use of strong magnetic fields for terrestrially simulating variable gravity environments and applications supporting the NASA Exploration Initiative will also be briefly discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schoenbauer, B.; Bohac, D.; Huelman, P.

Combined space and water heater (combi or combo) systems are defined by their dual functionality. Combi systems provide both space heating and water heating capabilities with a single heat source. This guideline will focus on the installation and operation of residential systems with forced air heating and domestic hot water (DHW) functionality. Past NorthernSTAR research has used a combi system to replace a natural gas forced air distribution system furnace and tank type water heater (Schoenbauer et al. 2012; Schoenbauer, Bohac, and McAlpine 2014). The combi systems consisted of a water heater or boiler heating plant teamed with a hydronicmore » air handler that included an air handler, water coil, and water pump to circulate water between the heating plant and coil. The combi water heater or boiler had a separate circuit for DHW. Past projects focused on laboratory testing, field characterization, and control optimization of combi systems. Laboratory testing was done to fully characterize and test combi system components; field testing was completed to characterize the installed performance of combi systems; and control methodologies were analyzed to understand the potential of controls to simplify installation and design and to improve system efficiency and occupant comfort. This past work was relied upon on to create this measure guideline.« less

Links between the charge model and bonded parameter force constants in biomolecular force fields

NASA Astrophysics Data System (ADS)

Cerutti, David S.; Debiec, Karl T.; Case, David A.; Chong, Lillian T.

2017-10-01

The ff15ipq protein force field is a fixed charge model built by automated tools based on the two charge sets of the implicitly polarized charge method: one set (appropriate for vacuum) for deriving bonded parameters and the other (appropriate for aqueous solution) for running simulations. The duality is intended to treat water-induced electronic polarization with an understanding that fitting data for bonded parameters will come from quantum mechanical calculations in the gas phase. In this study, we compare ff15ipq to two alternatives produced with the same fitting software and a further expanded data set but following more conventional methods for tailoring bonded parameters (harmonic angle terms and torsion potentials) to the charge model. First, ff15ipq-Qsolv derives bonded parameters in the context of the ff15ipq solution phase charge set. Second, ff15ipq-Vac takes ff15ipq's bonded parameters and runs simulations with the vacuum phase charge set used to derive those parameters. The IPolQ charge model and associated protocol for deriving bonded parameters are shown to be an incremental improvement over protocols that do not account for the material phases of each source of their fitting data. Both force fields incorporating the polarized charge set depict stable globular proteins and have varying degrees of success modeling the metastability of short (5-19 residues) peptides. In this particular case, ff15ipq-Qsolv increases stability in a number of α -helices, correctly obtaining 70% helical character in the K19 system at 275 K and showing appropriately diminishing content up to 325 K, but overestimating the helical fraction of AAQAA3 by 50% or more, forming long-lived α -helices in simulations of a β -hairpin, and increasing the likelihood that the disordered p53 N-terminal peptide will also form a helix. This may indicate a systematic bias imparted by the ff15ipq-Qsolv parameter development strategy, which has the hallmarks of strategies used to develop other popular force fields, and may explain some of the need for manual corrections in this force fields' evolution. In contrast, ff15ipq-Vac incorrectly depicts globular protein unfolding in numerous systems tested, including Trp cage, villin, lysozyme, and GB3, and does not perform any better than ff15ipq or ff15ipq-Qsolv in tests on short peptides. We analyze the free energy surfaces of individual amino acid dipeptides and the electrostatic potential energy surfaces of each charge model to explain the differences.

Absence of system xc- in mice decreases anxiety and depressive-like behavior without affecting sensorimotor function or spatial vision.

PubMed

Bentea, Eduard; Demuyser, Thomas; Van Liefferinge, Joeri; Albertini, Giulia; Deneyer, Lauren; Nys, Julie; Merckx, Ellen; Michotte, Yvette; Sato, Hideyo; Arckens, Lutgarde; Massie, Ann; Smolders, Ilse

2015-06-03

There is considerable preclinical and clinical evidence indicating that abnormal changes in glutamatergic signaling underlie the development of mood disorders. Astrocytic glutamate dysfunction, in particular, has been recently linked with the pathogenesis and treatment of mood disorders, including anxiety and depression. System xc- is a glial cystine/glutamate antiporter that is responsible for nonvesicular glutamate release in various regions of the brain. Although system xc- is involved in glutamate signal transduction, its possible role in mediating anxiety or depressive-like behaviors is currently unknown. In the present study, we phenotyped adult and aged system xc- deficient mice in a battery of tests for anxiety and depressive-like behavior (open field, light/dark test, elevated plus maze, novelty suppressed feeding, forced swim test, tail suspension test). Concomitantly, we evaluated the sensorimotor function of system xc- deficient mice, using motor and sensorimotor based tests (rotarod, adhesive removal test, nest building test). Finally, due to the presence and potential functional relevance of system xc- in the eye, we investigated the visual acuity of system xc- deficient mice (optomotor test). Our results indicate that loss of system xc- does not affect motor or sensorimotor function, in either adult or aged mice, in any of the paradigms investigated. Similarly, loss of system xc- does not affect basic visual acuity, in either adult or aged mice. On the other hand, in the open field and light/dark tests, and forced swim and tail suspension tests respectively, we could observe significant anxiolytic and antidepressive-like effects in system xc- deficient mice that in certain cases (light/dark, forced swim) were age-dependent. These findings indicate that, under physiological conditions, nonvesicular glutamate release via system xc- mediates aspects of higher brain function related to anxiety and depression, but does not influence sensorimotor function or spatial vision. As such, modulation of system xc- might constitute the basis of innovative interventions in mood disorders. Copyright © 2015 Elsevier Inc. All rights reserved.

Antidepressant-like effect of rutin isolated from the ethanolic extract from Schinus molle L. in mice: evidence for the involvement of the serotonergic and noradrenergic systems.

PubMed

Machado, Daniele G; Bettio, Luis E B; Cunha, Mauricio P; Santos, Adair R S; Pizzolatti, Moacir G; Brighente, Inês M C; Rodrigues, Ana Lúcia S

2008-06-10

We have recently shown that the hexanic extract from leaves of Schinus molle produces antidepressant-like effects in the tail suspension test in mice. This study investigated the antidepressant-like effect of the ethanolic extract from aerial part of S. molle in the forced swimming test and tail suspension test in mice, two predictive models of depression. Moreover, we investigated the antidepressant potential of rutin, a flavonoid isolated from the ethanolic extract of this plant and the influence of the pretreatment with the inhibitors of serotonin or noradrenaline synthesis, p-chlorophenylalanine methyl ester (PCPA) and alpha-methyl-p-tyrosine (AMPT), respectively in the antidepressant-like effect of this flavonoid. The administration of the ethanolic extract produced a reduction in the immobility time in the tail suspension test (dose range 600-1000 mg/kg, p.o.), but not in the forced swimming test. It also produced a reduction in the ambulation in the open-field test in mice not previously habituated to the arena, but no effect in the locomotor activity in mice previously habituated to the open-field. The administration of rutin reduced the immobility time in the tail suspension test (0.3-3 mg/kg, p.o.), but not in the forced swimming test, without producing alteration in the locomotor activity. In addition, pretreatment of mice with PCPA (100 mg/kg, i.p., for 4 consecutive days) or AMPT (100 mg/kg, i.p.) prevented the anti-immobility effect of rutin (0.3 mg/kg, p.o.) in the tail suspension test. The results firstly indicated the antidepressant-like effect of the ethanolic extract of S. molle in the tail suspension test may be dependent on the presence of rutin that likely exerts its antidepressant-like effect by increasing the availability of serotonin and noradrenaline in the synaptic cleft.

The design and development of a high-throughput magneto-mechanostimulation device for cartilage tissue engineering.

PubMed

Brady, Mariea A; Vaze, Reva; Amin, Harsh D; Overby, Darryl R; Ethier, C Ross

2014-02-01

To recapitulate the in vivo environment and create neo-organoids that replace lost or damaged tissue requires the engineering of devices, which provide appropriate biophysical cues. To date, bioreactors for cartilage tissue engineering have focused primarily on biomechanical stimulation. There is a significant need for improved devices for articular cartilage tissue engineering capable of simultaneously applying multiple biophysical (electrokinetic and mechanical) stimuli. We have developed a novel high-throughput magneto-mechanostimulation bioreactor, capable of applying static and time-varying magnetic fields, as well as multiple and independently adjustable mechanical loading regimens. The device consists of an array of 18 individual stations, each of which uses contactless magnetic actuation and has an integrated Hall Effect sensing system, enabling the real-time measurements of applied field, force, and construct thickness, and hence, the indirect measurement of construct mechanical properties. Validation tests showed precise measurements of thickness, within 14 μm of gold standard calliper measurements; further, applied force was measured to be within 0.04 N of desired force over a half hour dynamic loading, which was repeatable over a 3-week test period. Finally, construct material properties measured using the bioreactor were not significantly different (p=0.97) from those measured using a standard materials testing machine. We present a new method for articular cartilage-specific bioreactor design, integrating combinatorial magneto-mechanostimulation, which is very attractive from functional and cost viewpoints.

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Efficient nonparametric n -body force fields from machine learning

NASA Astrophysics Data System (ADS)

Glielmo, Aldo; Zeni, Claudio; De Vita, Alessandro

2018-05-01

We provide a definition and explicit expressions for n -body Gaussian process (GP) kernels, which can learn any interatomic interaction occurring in a physical system, up to n -body contributions, for any value of n . The series is complete, as it can be shown that the "universal approximator" squared exponential kernel can be written as a sum of n -body kernels. These recipes enable the choice of optimally efficient force models for each target system, as confirmed by extensive testing on various materials. We furthermore describe how the n -body kernels can be "mapped" on equivalent representations that provide database-size-independent predictions and are thus crucially more efficient. We explicitly carry out this mapping procedure for the first nontrivial (three-body) kernel of the series, and we show that this reproduces the GP-predicted forces with meV /Å accuracy while being orders of magnitude faster. These results pave the way to using novel force models (here named "M-FFs") that are computationally as fast as their corresponding standard parametrized n -body force fields, while retaining the nonparametric character, the ease of training and validation, and the accuracy of the best recently proposed machine-learning potentials.

High shear rate flow in a linear stroke magnetorheological energy absorber

NASA Astrophysics Data System (ADS)

Hu, W.; Wereley, N. M.; Hiemenz, G. J.; Ngatu, G. T.

2014-05-01

To provide adaptive stroking load in the crew seats of ground vehicles to protect crew from blast or impact loads, a magnetorheological energy absorber (MREA) or shock absorber was developed. The MREA provides appropriate levels of controllable stroking load for different occupant weights and peak acceleration because the viscous stroking load generated by the MREA force increases with velocity squared, thereby reducing its controllable range at high piston velocity. Therefore, MREA behavior at high piston velocity is analyzed and validated experimentally in order to investigate the effects of velocity and magnetic field on MREA performance. The analysis used to predict the MREA force as a function of piston velocity squared and applied field is presented. A conical fairing is mounted to the piston head of the MREA in order reduce predicted inlet flow loss by 9% at nominal velocity of 8 m/s, which resulted in a viscous force reduction of nominally 4%. The MREA behavior is experimentally measured using a high speed servo-hydraulic testing system for speeds up to 8 m/s. The measured MREA force is used to validate the analysis, which captures the transient force quite accurately, although the peak force is under-predicted at the peak speed of 8 m/s.

Design and testing of focusing magnets for a compact electron linac

NASA Astrophysics Data System (ADS)

Chen, Qushan; Qin, Bin; Liu, Kaifeng; Liu, Xu; Fu, Qiang; Tan, Ping; Hu, Tongning; Pei, Yuanji

2015-10-01

Solenoid field errors have great influence on electron beam qualities. In this paper, design and testing of high precision solenoids for a compact electron linac is presented. We proposed an efficient and practical method to solve the peak field of the solenoid for relativistic electron beams based on the reduced envelope equation. Beam dynamics involving space charge force were performed to predict the focusing effects. Detailed optimization methods were introduced to achieve an ultra-compact configuration as well as high accuracy, with the help of the POISSON and OPERA packages. Efforts were attempted to restrain system errors in the off-line testing, which showed the short lens and the main solenoid produced a peak field of 0.13 T and 0.21 T respectively. Data analysis involving central and off axes was carried out and demonstrated that the testing results fitted well with the design.

Force Field for Water Based on Neural Network.

PubMed

Wang, Hao; Yang, Weitao

2018-05-18

We developed a novel neural network based force field for water based on training with high level ab initio theory. The force field was built based on electrostatically embedded many-body expansion method truncated at binary interactions. Many-body expansion method is a common strategy to partition the total Hamiltonian of large systems into a hierarchy of few-body terms. Neural networks were trained to represent electrostatically embedded one-body and two-body interactions, which require as input only one and two water molecule calculations at the level of ab initio electronic structure method CCSD/aug-cc-pVDZ embedded in the molecular mechanics water environment, making it efficient as a general force field construction approach. Structural and dynamic properties of liquid water calculated with our force field show good agreement with experimental results. We constructed two sets of neural network based force fields: non-polarizable and polarizable force fields. Simulation results show that the non-polarizable force field using fixed TIP3P charges has already behaved well, since polarization effects and many-body effects are implicitly included due to the electrostatic embedding scheme. Our results demonstrate that the electrostatically embedded many-body expansion combined with neural network provides a promising and systematic way to build the next generation force fields at high accuracy and low computational costs, especially for large systems.

Preliminary Report on Free Flight Tests

NASA Technical Reports Server (NTRS)

Warner, E P; Norton, F H

1920-01-01

Results are presented for a series of tests made by the Advisory Committee's staff at Langley Field during the summer of 1919 with the objectives of determining the characteristics of airplanes in flight and the extent to which the actual characteristics differ from those predicted from tests on models in the wind tunnel, and of studying the balance of the machines and the forces which must be applied to the controls in order to maintain longitudinal equilibrium.

75TH Field Artillery Brigade Ammunition Resupply During Operation Desert Storm

DTIC Science & Technology

1992-06-05

units. Ammunition delivery competes for these assets but usually has a significantly higher priority than general supplies. Road or rail networks ...Eckelston, Tom MAJ. Interview with author. Tape recording. Ft. Leavenworth, Kansas, 10 January 1992. Force devopment test and experimentation

Charges in gravitational fields: From Fermi, via Hanni-Ruffini-Wheeler, to the 'electric Meissner effect'

NASA Astrophysics Data System (ADS)

Ruffini, R.

2004-07-01

Recent developments in obtaining a detailed model for gamma-ray bursts have shown the need for a deeper understanding of phenomena described by solutions of the Einstein-Maxwell equations, reviving interest in the behavior of charges close to a black hole. In particular a drastic difference has been found between the lines of force of a charged test particle in the fields of Schwarzschild and Reissner-Nordström black holes. This difference characterizes a general relativistic effect for the electric field of a charged test particle around a (charged) Reissner-Nordström black hole similar to the “Meissner effect” for a magnetic field around a superconductor. These new results are related to earlier work by Fermi and Hanni-Ruffini-Wheeler.

Non-Contact Thrust Stand Calibration Method for Repetitively-Pulsed Electric Thrusters

NASA Technical Reports Server (NTRS)

Wong, Andrea R.; Toftul, Alexandra; Polzin, Kurt A.; Pearson, J. Boise

2011-01-01

A thrust stand calibration technique for use in testing repetitively-pulsed electric thrusters for in-space propulsion has been developed and tested using a modified hanging pendulum thrust stand. In the implementation of this technique, current pulses are applied to a solenoidal coil to produce a pulsed magnetic field that acts against the magnetic field produced by a permanent magnet mounted to the thrust stand pendulum arm. The force on the magnet is applied in this non-contact manner, with the entire pulsed force transferred to the pendulum arm through a piezoelectric force transducer to provide a time-accurate force measurement. Modeling of the pendulum arm dynamics reveals that after an initial transient in thrust stand motion the quasisteady average deflection of the thrust stand arm away from the unforced or zero position can be related to the average applied force through a simple linear Hooke s law relationship. Modeling demonstrates that this technique is universally applicable except when the pulsing period is increased to the point where it approaches the period of natural thrust stand motion. Calibration data were obtained using a modified hanging pendulum thrust stand previously used for steady-state thrust measurements. Data were obtained for varying impulse bit at constant pulse frequency and for varying pulse frequency. The two data sets exhibit excellent quantitative agreement with each other as the constant relating average deflection and average thrust match within the errors on the linear regression curve fit of the data. Quantitatively, the error on the calibration coefficient is roughly 1% of the coefficient value.

Low speed wind tunnel test of a propulsive wing/canard concept in the STOL configuration. Volume 2: Test data

NASA Technical Reports Server (NTRS)

Stewart, V. R.

1987-01-01

A propulsive wind/canard model was tested at STOL operating conditions in the NASA Langley Research Center 4 x 7 meter wind tunnel. Longitudinal and lateral/directional aerodynamic characteristics were measured for various flap deflections, angles of attack and sideslip, and blowing coefficients. Testing was conducted for several model heights to determine ground proximity effects on the aerodynamic characteristics. Flow field surveys of local flow angles and velocities were performed behind both the canard and the wing. This is volume 2 of a 2 volume report. All of the test data in three appendices are presented. Appendix A presented tabulated six component force and moment data, Appendix B presents tabulated wing pressure coefficients, and Appendix C presents the flow field data.

A Semi-Analytical Method for Determining the Energy Release Rate of Cracks in Adhesively-Bonded Single-Lap Composite Joints

NASA Technical Reports Server (NTRS)

Yang, Charles; Sun, Wenjun; Tomblin, John S.; Smeltzer, Stanley S., III

2007-01-01

A semi-analytical method for determining the strain energy release rate due to a prescribed interface crack in an adhesively-bonded, single-lap composite joint subjected to axial tension is presented. The field equations in terms of displacements within the joint are formulated by using first-order shear deformable, laminated plate theory together with kinematic relations and force equilibrium conditions. The stress distributions for the adherends and adhesive are determined after the appropriate boundary and loading conditions are applied and the equations for the field displacements are solved. Based on the adhesive stress distributions, the forces at the crack tip are obtained and the strain energy release rate of the crack is determined by using the virtual crack closure technique (VCCT). Additionally, the test specimen geometry from both the ASTM D3165 and D1002 test standards are utilized during the derivation of the field equations in order to correlate analytical models with future test results. The system of second-order differential field equations is solved to provide the adherend and adhesive stress response using the symbolic computation tool, Maple 9. Finite element analyses using J-integral as well as VCCT were performed to verify the developed analytical model. The finite element analyses were conducted using the commercial finite element analysis software ABAQUS. The results determined using the analytical method correlated well with the results from the finite element analyses.

Force field development with GOMC, a fast new Monte Carlo molecular simulation code

NASA Astrophysics Data System (ADS)

Mick, Jason Richard

In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.

Contact material optimization and contact physics in metal-contact microelectromechanical systems (MEMS) switches

NASA Astrophysics Data System (ADS)

Yang, Zhenyin

Metal-contact MEMS switches hold great promise for implementing agile radio frequency (RF) systems because of their small size, low fabrication cost, low power consumption, wide operational band, excellent isolation and exceptionally low signal insertion loss. Gold is often utilized as a contact material for metal-contact MEMS switches due to its excellent electrical conductivity and corrosion resistance. However contact wear and stiction are the two major failure modes for these switches due to its material softness and high surface adhesion energy. To strengthen the contact material, pure gold was alloyed with other metal elements. We designed and constructed a new micro-contacting test facility that closely mimic the typical MEMS operation and utilized this facility to efficiently evaluate optimized contact materials. Au-Ni binary alloy system as the candidate contact material for MEMS switches was systematically investigated. A correlation between contact material properties (etc. microstructure, micro-hardness, electrical resistivity, topology, surface structures and composition) and micro-contacting performance was established. It was demonstrated nano-scale graded two-phase Au-Ni film could possibly yield an improved device performance. Gold micro-contact degradation mechanisms were also systematically investigated by running the MEMS switching tests under a wide range of test conditions. According to our quantitative failure analysis, field evaporation could be the dominant failure mode for highfield (> critical threshold field) hot switching; transient thermal-assisted wear could be the dominant failure mode for low-field hot switching; on the other hand, pure mechanical wear and steady current heating (1 mA) caused much less contact degradation in cold switching tests. Results from low-force (50 muN/micro-contact), low current (0.1 mA) tests on real MEMS switches indicated that continuous adsorbed films from ambient air could degrade the switch contact resistance. Our work also contributes to the field of general nano-science and technology by resolving the transfer directionality of field evaporation of gold in atomic force microscope (AFM)/scanning tunneling microscope (STM).

A Comprehensive Comparison of Relativistic Particle Integrators

NASA Astrophysics Data System (ADS)

Ripperda, B.; Bacchini, F.; Teunissen, J.; Xia, C.; Porth, O.; Sironi, L.; Lapenta, G.; Keppens, R.

2018-03-01

We compare relativistic particle integrators commonly used in plasma physics, showing several test cases relevant for astrophysics. Three explicit particle pushers are considered, namely, the Boris, Vay, and Higuera–Cary schemes. We also present a new relativistic fully implicit particle integrator that is energy conserving. Furthermore, a method based on the relativistic guiding center approximation is included. The algorithms are described such that they can be readily implemented in magnetohydrodynamics codes or Particle-in-Cell codes. Our comparison focuses on the strengths and key features of the particle integrators. We test the conservation of invariants of motion and the accuracy of particle drift dynamics in highly relativistic, mildly relativistic, and non-relativistic settings. The methods are compared in idealized test cases, i.e., without considering feedback onto the electrodynamic fields, collisions, pair creation, or radiation. The test cases include uniform electric and magnetic fields, {\\boldsymbol{E}}× {\\boldsymbol{B}} fields, force-free fields, and setups relevant for high-energy astrophysics, e.g., a magnetic mirror, a magnetic dipole, and a magnetic null. These tests have direct relevance for particle acceleration in shocks and in magnetic reconnection.

KSC-2009-4861

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, a technician fastens NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft onto the flight conical adapter and test stand. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-4858

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, technicians help guide NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft to the flight conical adapter and test stand. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5373

NASA Image and Video Library

2009-09-25

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, a crane prepares to lift NASA's Wide-field Infrared Survey Explorer, or WISE, from its test stand to determine its exact weight. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-4862

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, a technician fastens NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft onto the flight conical adapter and test stand. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-4854

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft is being moved to the flight conical adapter and test stand. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5372

NASA Image and Video Library

2009-09-25

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, workers prepare NASA's Wide-field Infrared Survey Explorer, or WISE, to be lifted from its test stand to determine its exact weight. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-4860

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft is lowered onto the flight conical adapter and test stand. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

Shear stress cleaning for surface departiculation

NASA Technical Reports Server (NTRS)

Musselman, R. P.; Yarbrough, T. W.

1986-01-01

A cleaning technique widely used by the nuclear utility industry for removal of radioactive surface contamination has proven effective at removing non-hazardous contaminant particles as small as 0.1 micrometer. The process employs a controlled high velocity liquid spray inside a vapor containment enclosure to remove particles from a surface. The viscous drag force generated by the cleaning fluid applies a shear stress greater than the adhesion force that holds small particles to a substrate. Fluid mechanics and field tests indicate general cleaning parameters.

Action-at-a-distance metamaterials: Distributed local actuation through far-field global forces

NASA Astrophysics Data System (ADS)

Hedayati, R.; Mirzaali, M. J.; Vergani, L.; Zadpoor, A. A.

2018-03-01

Mechanical metamaterials are a sub-category of designer materials where the geometry of the material at the small-scale is rationally designed to give rise to unusual properties and functionalities. Here, we propose the concept of "action-at-a-distance" metamaterials where a specific pattern of local deformation is programmed into the fabric of (cellular) materials. The desired pattern of local actuation could then be achieved simply through the application of one single global and far-field force. We proposed graded designs of auxetic and conventional unit cells with changing Poisson's ratios as a way of making "action-at-a-distance" metamaterials. We explored five types of graded designs including linear, two types of radial gradients, checkered, and striped. Specimens were fabricated with indirect additive manufacturing and tested under compression, tension, and shear. Full-field strain maps measured with digital image correlation confirmed different patterns of local actuation under similar far-field strains. These materials have potential applications in soft (wearable) robotics and exosuits.

High Temperature, Permanent Magnet Biased, Fault Tolerant, Homopolar Magnetic Bearing Development

NASA Technical Reports Server (NTRS)

Palazzolo, Alan; Tucker, Randall; Kenny, Andrew; Kang, Kyung-Dae; Ghandi, Varun; Liu, Jinfang; Choi, Heeju; Provenza, Andrew

2008-01-01

This paper summarizes the development of a magnetic bearing designed to operate at 1,000 F. A novel feature of this high temperature magnetic bearing is its homopolar construction which incorporates state of the art high temperature, 1,000 F, permanent magnets. A second feature is its fault tolerance capability which provides the desired control forces with over one-half of the coils failed. The construction and design methodology of the bearing is outlined and test results are shown. The agreement between a 3D finite element, magnetic field based prediction for force is shown to be in good agreement with predictions at room and high temperature. A 5 axis test rig will be complete soon to provide a means to test the magnetic bearings at high temperature and speed.

Transonic and supersonic ground effect aerodynamics

NASA Astrophysics Data System (ADS)

Doig, G.

2014-08-01

A review of recent and historical work in the field of transonic and supersonic ground effect aerodynamics has been conducted, focussing on applied research on wings and aircraft, present and future ground transportation, projectiles, rocket sleds and other related bodies which travel in close ground proximity in the compressible regime. Methods for ground testing are described and evaluated, noting that wind tunnel testing is best performed with a symmetry model in the absence of a moving ground; sled or rail testing is ultimately preferable, though considerably more expensive. Findings are reported on shock-related ground influence on aerodynamic forces and moments in and accelerating through the transonic regime - where force reversals and the early onset of local supersonic flow is prevalent - as well as more predictable behaviours in fully supersonic to hypersonic ground effect flows.

Aircraft measurements of electrified clouds at Kennedy Space Center, part 3

NASA Technical Reports Server (NTRS)

Jones, J. J.; Winn, W. P.; Hunyady, S. J.; Moore, C. B.; Bullock, J. W.; Fleischhacker, P.

1990-01-01

Flights made by the Special Purpose Test Vehicle for Atmospheric Research (SPTVAR) airplane during a second deployment to Florida during the summer of 1989 are discussed. The findings based on the data gathered are presented. The progress made during the second year of the project is discussed. The summer 1989 study was carried out with the support and guidance of Col. John Madura, Commander of Detachment 11, 2nd Weather Squadron, USAF, at Patrick Air Force Base (PAFB) and Cape Canaveral Air Force Station. The project goals were to develop and demonstrate techniques for measuring the electric field aloft and locating regions of charge during flight within and near clouds; to characterize the electric conditions that are presently identified as a threat to space launch vehicles; and to study the correlation between the electric field aloft and that at Kennedy Space Center's ground-based electric field mill array for a variety of electrified clouds.

Possibility of measuring the Abraham force using whispering gallery modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brevik, I.; Ellingsen, S. A.

2010-06-15

Critical experimental tests of the time-dependent Abraham force in phenomenological electrodynamics are scarce. In this paper, we analyze the possibility of making use of intensity-modulated whispering gallery modes in a microresonator for this purpose. Systems of this kind appear attractive, as the strong concentration of electromagnetic fields near the rim of the resonator serves to enhance the Abraham torque exerted by the field. We analyze mainly spherical resonators, although as an introductory step we consider also the cylinder geometry. The orders of magnitude of the Abraham torques are estimated by inserting reasonable and common values for the various input parameters.more » As expected, the predicted torques turn out to be very small, although probably not beyond reach experimentally. Our main idea is essentially a generalization of the method used by G. B. Walker et al.[Can. J. Phys. 53, 2577 (1975)] for low-frequency fields, to the optical case.« less

Three Dimensional Distribution of Sensitive Field and Stress Field Inversion of Force Sensitive Materials under Constant Current Excitation.

PubMed

Zhao, Shuanfeng; Liu, Min; Guo, Wei; Zhang, Chuanwei

2018-02-28

Force sensitive conductive composite materials are functional materials which can be used as the sensitive material of force sensors. However, the existing sensors only use one-dimensional electrical properties of force sensitive conductive materials. Even in tactile sensors, the measurement of contact pressure is achieved by large-scale arrays and the units of a large-scale array are also based on the one-dimensional electrical properties of force sensitive materials. The main contribution of this work is to study the three-dimensional electrical properties and the inversion method of three-dimensional stress field of a force sensitive material (conductive rubber), which pushes the application of force sensitive material from one dimensional to three-dimensional. First, the mathematical model of the conductive rubber current field distribution under a constant force is established by the effective medium theory, and the current field distribution model of conductive rubber with different geometry, conductive rubber content and conductive rubber relaxation parameters is deduced. Secondly, the inversion method of the three-dimensional stress field of conductive rubber is established, which provides a theoretical basis for the design of a new tactile sensor, three-dimensional stress field and space force based on force sensitive materials.

Comparison of three empirical force fields for phonon calculations in CdSe quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelley, Anne Myers

Three empirical interatomic force fields are parametrized using structural, elastic, and phonon dispersion data for bulk CdSe and their predictions are then compared for the structures and phonons of CdSe quantum dots having average diameters of ~2.8 and ~5.2 nm (~410 and ~2630 atoms, respectively). The three force fields include one that contains only two-body interactions (Lennard-Jones plus Coulomb), a Tersoff-type force field that contains both two-body and three-body interactions but no Coulombic terms, and a Stillinger-Weber type force field that contains Coulombic interactions plus two-body and three-body terms. While all three force fields predict nearly identical peak frequencies formore » the strongly Raman-active “longitudinal optical” phonon in the quantum dots, the predictions for the width of the Raman peak, the peak frequency and width of the infrared absorption peak, and the degree of disorder in the structure are very different. The three force fields also give very different predictions for the variation in phonon frequency with radial position (core versus surface). The Stillinger-Weber plus Coulomb type force field gives the best overall agreement with available experimental data.« less

Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides.

PubMed

Best, Robert B; Hummer, Gerhard

2009-07-02

Obtaining the correct balance of secondary structure propensities is a central priority in protein force-field development. Given that current force fields differ significantly in their alpha-helical propensities, a correction to match experimental results would be highly desirable. We have determined simple backbone energy corrections for two force fields to reproduce the fraction of helix measured in short peptides at 300 K. As validation, we show that the optimized force fields produce results in excellent agreement with nuclear magnetic resonance experiments for folded proteins and short peptides not used in the optimization. However, despite the agreement at ambient conditions, the dependence of the helix content on temperature is too weak, a problem shared with other force fields. A fit of the Lifson-Roig helix-coil theory shows that both the enthalpy and entropy of helix formation are too small: the helix extension parameter w agrees well with experiment, but its entropic and enthalpic components are both only about half the respective experimental estimates. Our structural and thermodynamic analyses point toward the physical origins of these shortcomings in current force fields, and suggest ways to address them in future force-field development.

Design Considerations and Experimental Verification of a Rail Brake Armature Based on Linear Induction Motor Technology

NASA Astrophysics Data System (ADS)

Sakamoto, Yasuaki; Kashiwagi, Takayuki; Hasegawa, Hitoshi; Sasakawa, Takashi; Fujii, Nobuo

This paper describes the design considerations and experimental verification of an LIM rail brake armature. In order to generate power and maximize the braking force density despite the limited area between the armature and the rail and the limited space available for installation, we studied a design method that is suitable for designing an LIM rail brake armature; we considered adoption of a ring winding structure. To examine the validity of the proposed design method, we developed a prototype ring winding armature for the rail brakes and examined its electromagnetic characteristics in a dynamic test system with roller rigs. By repeating various tests, we confirmed that unnecessary magnetic field components, which were expected to be present under high speed running condition or when a ring winding armature was used, were not present. Further, the necessary magnetic field component and braking force attained the desired values. These studies have helped us to develop a basic design method that is suitable for designing the LIM rail brake armatures.

Precession of the Earth as the Cause of Geomagnetism: Experiments lend support to the proposal that precessional torques drive the earth's dynamo.

PubMed

Malkus, W V

1968-04-19

I have proposed that the precessional torques acting on the earth can sustain a turbulent hydromagnetic flow in the molten core. A gross balance of the Coriolis force, the Lorentz force, and the precessional force in the core fluid provided estimates of the fluid velocity and the interior magnetic field characteristic of such flow. Then these numbers and a balance of the processes responsible for the decay and regeneration of the magnetic field provided an estimate of the magnetic field external to the core. This external field is in keeping with the observations, but its value is dependent upon the speculative value for the electrical conductivity of core material. The proposal that turbulent flow due to precession can occur in the core was tested in a study of nonmagnetic laboratory flows induced by the steady precession of fluid-filled rotating spheroids. It was found that these flows exhibit both small wavelike instabilities and violent finite-amplitude instability to turbulent motion above critical values of the precession rate. The observed critical parameters indicate that a laminar flow in the core, due to the earth's precession, would have weak hydrodynamic instabilities at most, but that finite-amplitude hydromagnetic instability could lead to fully turbulent flow.

Quantum Correlations of Light from a Room-Temperature Mechanical Oscillator

NASA Astrophysics Data System (ADS)

Sudhir, V.; Schilling, R.; Fedorov, S. A.; Schütz, H.; Wilson, D. J.; Kippenberg, T. J.

2017-07-01

When an optical field is reflected from a compliant mirror, its intensity and phase become quantum-correlated due to radiation pressure. These correlations form a valuable resource: the mirror may be viewed as an effective Kerr medium generating squeezed states of light, or the correlations may be used to erase backaction from an interferometric measurement of the mirror's position. To date, optomechanical quantum correlations have been observed in only a handful of cryogenic experiments, owing to the challenge of distilling them from thermomechanical noise. Accessing them at room temperature, however, would significantly extend their practical impact, with applications ranging from gravitational wave detection to chip-scale accelerometry. Here, we observe broadband quantum correlations developed in an optical field due to its interaction with a room-temperature nanomechanical oscillator, taking advantage of its high-cooperativity near-field coupling to an optical microcavity. The correlations manifest as a reduction in the fluctuations of a rotated quadrature of the field, in a frequency window spanning more than an octave below mechanical resonance. This is due to coherent cancellation of the two sources of quantum noise contaminating the measured quadrature—backaction and imprecision. Supplanting the backaction force with an off-resonant test force, we demonstrate the working principle behind a quantum-enhanced "variational" force measurement.

X-33 Integrated Test Facility Extended Range Simulation

NASA Technical Reports Server (NTRS)

Sharma, Ashley

1998-01-01

In support of the X-33 single-stage-to-orbit program, NASA Dryden Flight Research Center was selected to provide continuous range communications of the X-33 vehicle from launch at Edwards Air Force Base, California, through landing at Malmstrom Air Force Base Montana, or at Michael Army Air Field, Utah. An extensive real-time range simulation capability is being developed to ensure successful communications with the autonomous X-33 vehicle. This paper provides an overview of various levels of simulation, integration, and test being developed to support the X-33 extended range subsystems. These subsystems include the flight termination system, L-band command uplink subsystem, and S-band telemetry downlink subsystem.

Convectively driven decadal zonal accelerations in Earth's fluid core

NASA Astrophysics Data System (ADS)

More, Colin; Dumberry, Mathieu

2018-04-01

Azimuthal accelerations of cylindrical surfaces co-axial with the rotation axis have been inferred to exist in Earth's fluid core on the basis of magnetic field observations and changes in the length-of-day. These accelerations have a typical timescale of decades. However, the physical mechanism causing the accelerations is not well understood. Scaling arguments suggest that the leading order torque averaged over cylindrical surfaces should arise from the Lorentz force. Decadal fluctuations in the magnetic field inside the core, driven by convective flows, could then force decadal changes in the Lorentz torque and generate zonal accelerations. We test this hypothesis by constructing a quasi-geostrophic model of magnetoconvection, with thermally driven flows perturbing a steady, imposed background magnetic field. We show that when the Alfvén number in our model is similar to that in Earth's fluid core, temporal fluctuations in the torque balance are dominated by the Lorentz torque, with the latter generating mean zonal accelerations. Our model reproduces both fast, free Alfvén waves and slow, forced accelerations, with ratios of relative strength and relative timescale similar to those inferred for the Earth's core. The temporal changes in the magnetic field which drive the time-varying Lorentz torque are produced by the underlying convective flows, shearing and advecting the magnetic field on a timescale associated with convective eddies. Our results support the hypothesis that temporal changes in the magnetic field deep inside Earth's fluid core drive the observed decadal zonal accelerations of cylindrical surfaces through the Lorentz torque.

Silk-polypyrrole biocompatible actuator performance under biologically relevant conditions

NASA Astrophysics Data System (ADS)

Hagler, Jo'elen; Peterson, Ben; Murphy, Amanda; Leger, Janelle

Biocompatible actuators that are capable of controlled movement and can function under biologically relevant conditions are of significant interest in biomedical fields. Previously, we have demonstrated that a composite material of silk biopolymer and the conducting polymer polypyrrole (PPy) can be formed into a bilayer device that can bend under applied voltage. Further, these silk-PPy composites can generate forces comparable to human muscle (>0.1 MPa) making them ideal candidates for interfacing with biological tissues. Here silk-PPy composite films are tested for performance under biologically relevant conditions including exposure to a complex protein serum and biologically relevant temperatures. Free-end bending actuation performance, current response, force generation and, mass degradation were investigated . Preliminary results show that when exposed to proteins and biologically relevant temperatures, these silk-PPy composites show minimal degradation and are able to generate forces and conduct currents comparable to devices tested under standard conditions. NSF.

Liquid neon heat transfer as applied to a 30 tesla cryomagnet

NASA Technical Reports Server (NTRS)

Papell, S. S.; Hendricks, R. C.

1975-01-01

Since superconducting magnets cooled by liquid helium are limited to magnetic fields of about 18 teslas, the design of a 30 tesla cryomagnet necessitates forced convection liquid neon heat transfer in small coolant channels. As these channels are too small to handle the vapor flow if the coolant were to boil, the design philosophy calls for suppressing boiling by subjecting the fluid to high pressures. Forced convection heat transfer data are obtained by using a blowdown technique to force the fluid vertically through a resistance-heated instrumented tube. The data are obtained at inlet temperatures between 28 and 34 K and system pressures between 28 to 29 bars. Data correlation is limited to a very narrow range of test conditions, since the tests were designed to simulate the heat transfer characteristics in the coolant channels of the 30 tesla cryomagnet concerned. The results can therefore be applied directly to the design of the magnet system.-

Detached Eddy Simulation Results for a Space Launch System Configuration at Liftoff Conditions and Comparison with Experiment

NASA Technical Reports Server (NTRS)

Krist, Steven E.; Ghaffari, Farhad

2015-01-01

Computational simulations for a Space Launch System configuration at liftoff conditions for incidence angles from 0 to 90 degrees were conducted in order to generate integrated force and moment data and longitudinal lineloads. While the integrated force and moment coefficients can be obtained from wind tunnel testing, computational analyses are indispensable in obtaining the extensive amount of surface information required to generate proper lineloads. However, beyond an incidence angle of about 15 degrees, the effects of massive flow separation on the leeward pressure field is not well captured with state of the art Reynolds Averaged Navier-Stokes methods, necessitating the employment of a Detached Eddy Simulation method. Results from these simulations are compared to the liftoff force and moment database and surface pressure data derived from a test in the NASA Langley 14- by 22-Foot Subsonic Wind Tunnel.

Complete NACA Muroc Staff of 1950, in front of original NACA building

NASA Technical Reports Server (NTRS)

1950-01-01

This group photo of National Advisory Committee for Aeronautics (NACA) employees was taken in 1950 in front of the NACA research building on South Base at Edwards Air Force Base, California. The team that had been established at Muroc Army Air Field in the later part of 1946 had grown to about 13 members at the beginning of 1947. In September of 1947 the group became known as the NACA Muroc Flight Test Unit with a complement of 27 employees by January 1948. In February 1948 the name of the base changed to Muroc Air Force Base and in 1949 would change again to Edwards Air Force Base. In November 1949 the NACA Muroc Flight Test Unit became the NACA High-Speed Flight Research Station. In January 1950 there were 132 employees with those numbers increasing to 196 by January 1952.

Effect of force fields on pool boiling flow patterns in normal and reduced gravity

NASA Astrophysics Data System (ADS)

di Marco, P.; Grassi, W.

2009-05-01

This paper reports the observations of boiling flow patterns in FC-72, performed during a microgravity experiment, recently flown aboard of Foton-M2 satellite, in some instances with the additional aid of an electrostatic field to replace the buoyancy force. The heater consisted of a flat plate, 20 × 20 mm2, directly heated by direct current. Several levels of liquid subcooling (from 20 to 6 K) and heat fluxes up to 200 kW/m2 were tested. A complete counterpart test, carried out on ground before the mission, allowed direct comparison with terrestrial data. The void fraction in microgravity revealed much larger than in normal gravity condition: this may be attributed to increased bubble coalescence that hinders vapor condensation in the bulk of the subcooled fluid. In several cases, an oscillatory boiling behavior was detected, leading to periodical variation of average wall overheating of some degrees. The electric field confirmed to be very effective, even at low values of applied voltage, in reducing bubble size, thus improving their condensation rate in the bulk fluid, and in enhancing heat transfer performance, suppressing the boiling oscillations and preventing surface dryout.

Development of Army Job Knowledge Tests for Three Air Force Specialties

DTIC Science & Technology

1989-05-01

the SMEs who assisted in development of the AGE JKT had been in supervisory-type positions for some years, they were not always familiar with current ...NOTATION , 17. COSATI CODES IS. SUBJECT TERMS (Continue on revene if necesuary and identify by block number) FIELD GROUP SUB- GROV - job knowledge test...provided an opportunity to obtain an accurate estimate of the amount of time required to complete the test. Following completion of the incumbent review

Bias extension test on a bi-axial non-crimp fabric powdered with a non-reactive binder system

NASA Astrophysics Data System (ADS)

Pourtier, Jean; Duchamp, Boris; Kowalski, Maxime; Legrand, Xavier; Wang, Peng; Soulat, Damien

2018-05-01

In this communication, we investigated the effects of a chemical non-reactive binder system (powder) on the formability of NCF. Those influences are evaluated for two different of bi-axial NCF structures tested in a range of temperature [20°C - 140°] during bias extension tests (Fig. 1). This analyze is based on the study of force in function of deformation modes (slipping effects and shear angle field).

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

A robust, finite element model for hydrostatic surface water flows

USGS Publications Warehouse

Walters, R.A.; Casulli, V.

1998-01-01

A finite element scheme is introduced for the 2-dimensional shallow water equations using semi-implicit methods in time. A semi-Lagrangian method is used to approximate the effects of advection. A wave equation is formed at the discrete level such that the equations decouple into an equation for surface elevation and a momentum equation for the horizontal velocity. The convergence rates and relative computational efficiency are examined with the use of three test cases representing various degrees of difficulty. A test with a polar-quadrant grid investigates the response to local grid-scale forcing and the presence of spurious modes, a channel test case establishes convergence rates, and a field-scale test case examines problems with highly irregular grids.A finite element scheme is introduced for the 2-dimensional shallow water equations using semi-implicit methods in time. A semi-Lagrangian method is used to approximate the effects of advection. A wave equation is formed at the discrete level such that the equations decouple into an equation for surface elevation and a momentum equation for the horizontal velocity. The convergence rates and relative computational efficiency are examined with the use of three test cases representing various degrees of difficulty. A test with a polar-quadrant grid investigates the response to local grid-scale forcing and the presence of spurious modes, a channel test case establishes convergence rates, and a field-scale test case examines problems with highly irregular grids.

Decentralizing Centralized Control: Reorienting a Fundamental Tenet for Resilient Air Operation

DTIC Science & Technology

2008-05-22

Forward Air Controller FBIS Foreign Broadcast Information Service FCC Functional Component Commander FM Field Manual GBU - 39 Guided Bomb Unit - 39...Diameter Bomb ( GBU - 39 ) TEG Test and Evaluation Group TST Time Sensitive Target UAV Unmanned Aerial Vehicle USAF United States Air Force USAFWS United...www.afmc.af.mil/news/story.asp?id=123017916 (accessed November 11, 2007). Recent fielding of the GBU - 39 , Small Diameter Bomb (SDB), enables a

Effluent monitoring of the December 10, 1974, Titan 3-E launch at Air Force Eastern Test Range, Florida

NASA Technical Reports Server (NTRS)

Wornom, D. E.; Woods, D. C.

1978-01-01

Surface and airborne field measurements of the cloud behavior and effluent dispersion from a solid rocket motor launch vehicle are presented. The measurements were obtained as part of a continuing launch vehicle effluent monitoring program to obtain experimental field measurements in order to evaluate a model used to predict launch vehicle environmental impact. Results show that the model tends to overpredict effluent levels.

Subsychronous vibration of multistage centrifugal compressors forced by rotating stall

NASA Technical Reports Server (NTRS)

Fulton, J. W.

1987-01-01

A multistage centrifugal compressor, in natural gas re-injection service on an offshore petroleum production platform, experienced subsynchronous vibrations which caused excessive bearing wear. Field performance testing correlated the subsynchronous amplitude with the discharge flow coefficient, demonstrating the excitation to be aerodynamic. Adding two impellers allowed an increase in the diffuser flow angle (with respect to tangential) to meet the diffuser stability criteria based on factory and field tests correlated using the theory of Senoo (for rotating stall in a vaneless diffuser). This modification eliminated all significant subsynchronous vibrations in field service, thus confirming the correctness of the solution. Other possible sources of aerodynamically induced vibrations were considered, but the judgment that those are unlikely has been confirmed by subsequent experience with other similar compressors.

Effects of force fields on the conformational and dynamic properties of amyloid β(1-40) dimer explored by replica exchange molecular dynamics simulations.

PubMed

Watts, Charles R; Gregory, Andrew; Frisbie, Cole; Lovas, Sándor

2018-03-01

The conformational space and structural ensembles of amyloid beta (Aβ) peptides and their oligomers in solution are inherently disordered and proven to be challenging to study. Optimum force field selection for molecular dynamics (MD) simulations and the biophysical relevance of results are still unknown. We compared the conformational space of the Aβ(1-40) dimers by 300 ns replica exchange MD simulations at physiological temperature (310 K) using: the AMBER-ff99sb-ILDN, AMBER-ff99sb*-ILDN, AMBER-ff99sb-NMR, and CHARMM22* force fields. Statistical comparisons of simulation results to experimental data and previously published simulations utilizing the CHARMM22* and CHARMM36 force fields were performed. All force fields yield sampled ensembles of conformations with collision cross sectional areas for the dimer that are statistically significantly larger than experimental results. All force fields, with the exception of AMBER-ff99sb-ILDN (8.8 ± 6.4%) and CHARMM36 (2.7 ± 4.2%), tend to overestimate the α-helical content compared to experimental CD (5.3 ± 5.2%). Using the AMBER-ff99sb-NMR force field resulted in the greatest degree of variance (41.3 ± 12.9%). Except for the AMBER-ff99sb-NMR force field, the others tended to under estimate the expected amount of β-sheet and over estimate the amount of turn/bend/random coil conformations. All force fields, with the exception AMBER-ff99sb-NMR, reproduce a theoretically expected β-sheet-turn-β-sheet conformational motif, however, only the CHARMM22* and CHARMM36 force fields yield results compatible with collapse of the central and C-terminal hydrophobic cores from residues 17-21 and 30-36. Although analyses of essential subspace sampling showed only minor variations between force fields, secondary structures of lowest energy conformers are different. © 2017 Wiley Periodicals, Inc.

Comparison of human gastrocnemius forces predicted by Hill-type muscle models and estimated from ultrasound images.

PubMed

Dick, Taylor J M; Biewener, Andrew A; Wakeling, James M

2017-05-01

Hill-type models are ubiquitous in the field of biomechanics, providing estimates of a muscle's force as a function of its activation state and its assumed force-length and force-velocity properties. However, despite their routine use, the accuracy with which Hill-type models predict the forces generated by muscles during submaximal, dynamic tasks remains largely unknown. This study compared human gastrocnemius forces predicted by Hill-type models with the forces estimated from ultrasound-based measures of tendon length changes and stiffness during cycling, over a range of loads and cadences. We tested both a traditional model, with one contractile element, and a differential model, with two contractile elements that accounted for independent contributions of slow and fast muscle fibres. Both models were driven by subject-specific, ultrasound-based measures of fascicle lengths, velocities and pennation angles and by activation patterns of slow and fast muscle fibres derived from surface electromyographic recordings. The models predicted, on average, 54% of the time-varying gastrocnemius forces estimated from the ultrasound-based methods. However, differences between predicted and estimated forces were smaller under low speed-high activation conditions, with models able to predict nearly 80% of the gastrocnemius force over a complete pedal cycle. Additionally, the predictions from the Hill-type muscle models tested here showed that a similar pattern of force production could be achieved for most conditions with and without accounting for the independent contributions of different muscle fibre types. © 2017. Published by The Company of Biologists Ltd.

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

PubMed Central

Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.

2008-01-01

The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The companion paper proved that, if no restrictions regarding the form of the CG interaction potential are introduced and if the equilibrium distribution of the atomistic model has been adequately sampled, then the MS-CG variational principle determines the exact many-body potential of mean force (PMF) governing the equilibrium distribution of CG sites generated by the atomistic model. In practice, though, CG force fields are not completely flexible, but only include particular types of interactions between CG sites, e.g., nonbonded forces between pairs of sites. If the CG force field depends linearly on the force field parameters, then the vector valued functions that relate the CG forces to these parameters determine a set of basis vectors that span a vector subspace of CG force fields. The companion paper introduced a distance metric for the vector space of CG force fields and proved that the MS-CG variational principle determines the CG force force field that is within that vector subspace and that is closest to the force field determined by the many-body PMF. The present paper applies the MS-CG variational principle for parametrizing molecular CG force fields and derives a linear least squares problem for the parameter set determining the optimal approximation to this many-body PMF. Linear systems of equations for these CG force field parameters are derived and analyzed in terms of equilibrium structural correlation functions. Numerical calculations for a one-site CG model of methanol and a molecular CG model of the EMIM+∕NO3− ionic liquid are provided to illustrate the method. PMID:18601325

Specific Yields Estimated from Gravity Change during Pumping Test

NASA Astrophysics Data System (ADS)

Chen, K. H.; Hwang, C.; Chang, L. C.

2017-12-01

Specific yield (Sy) is the most important parameter to describe available groundwater capacity in an unconfined aquifer. When estimating Sy by a field pumping test, aquifer heterogeneity and well performers will cause a large uncertainty. In this study, we use a gravity-based method to estimate Sy. At the time of pumping test, amounts of mass (groundwater) are forced to be taken out. If drawdown corn is big and close enough to high precision gravimeter, the gravity change can be detected. The gravity-based method use gravity observations that are independent from traditional flow computation. Only the drawdown corn should be modeled with observed head and hydrogeology data. The gravity method can be used in most groundwater field tests, such as locally pumping/injection tests initiated by active man-made or annual variations due to natural sources. We apply our gravity method at few sites in Taiwan situated over different unconfined aquifer. Here pumping tests for Sy determinations were also carried out. We will discuss why the gravity method produces different results from traditional pumping test, field designs and limitations of the gravity method.

S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

PubMed

Chaudret, Robin; Gresh, Nohad; Narth, Christophe; Lagardère, Louis; Darden, Thomas A; Cisneros, G Andrés; Piquemal, Jean-Philip

2014-09-04

We demonstrate as a proof of principle the capabilities of a novel hybrid MM'/MM polarizable force field to integrate short-range quantum effects in molecular mechanics (MM) through the use of Gaussian electrostatics. This lead to a further gain in accuracy in the representation of the first coordination shell of metal ions. It uses advanced electrostatics and couples two point dipole polarizable force fields, namely, the Gaussian electrostatic model (GEM), a model based on density fitting, which uses fitted electronic densities to evaluate nonbonded interactions, and SIBFA (sum of interactions between fragments ab initio computed), which resorts to distributed multipoles. To understand the benefits of the use of Gaussian electrostatics, we evaluate first the accuracy of GEM, which is a pure density-based Gaussian electrostatics model on a test Ca(II)-H2O complex. GEM is shown to further improve the agreement of MM polarization with ab initio reference results. Indeed, GEM introduces nonclassical effects by modeling the short-range quantum behavior of electric fields and therefore enables a straightforward (and selective) inclusion of the sole overlap-dependent exchange-polarization repulsive contribution by means of a Gaussian damping function acting on the GEM fields. The S/G-1 scheme is then introduced. Upon limiting the use of Gaussian electrostatics to metal centers only, it is shown to be able to capture the dominant quantum effects at play on the metal coordination sphere. S/G-1 is able to accurately reproduce ab initio total interaction energies within closed-shell metal complexes regarding each individual contribution including the separate contributions of induction, polarization, and charge-transfer. Applications of the method are provided for various systems including the HIV-1 NCp7-Zn(II) metalloprotein. S/G-1 is then extended to heavy metal complexes. Tested on Hg(II) water complexes, S/G-1 is shown to accurately model polarization up to quadrupolar response level. This opens up the possibility of embodying explicit scalar relativistic effects in molecular mechanics thanks to the direct transferability of ab initio pseudopotentials. Therefore, incorporating GEM-like electron density for a metal cation enable the introduction of nonambiguous short-range quantum effects within any point-dipole based polarizable force field without the need of an extensive parametrization.

A computer program for helicopter rotor noise using Lowson's formula in the time domain

NASA Technical Reports Server (NTRS)

Parks, C. L.

1975-01-01

A computer program (D3910) was developed to calculate both the far field and near field acoustic pressure signature of a tilted rotor in hover or uniform forward speed. The analysis, carried out in the time domain, is based on Lowson's formulation of the acoustic field of a moving force. The digital computer program is described, including methods used in the calculations, a flow chart, program D3910 source listing, instructions for the user, and two test cases with input and output listings and output plots.

Equivalence principle in chameleon models

NASA Astrophysics Data System (ADS)

Kraiselburd, Lucila; Landau, Susana J.; Salgado, Marcelo; Sudarsky, Daniel; Vucetich, Héctor

2018-05-01

Most theories that predict time and/or space variation of fundamental constants also predict violations of the weak equivalence principle (WEP). In 2004 Khoury and Weltman [1] proposed the so called chameleon field arguing that it could help avoiding experimental bounds on the WEP while having a nontrivial cosmological impact. In this paper we revisit the extent to which these expectations continue to hold as we enter the regime of high precision tests. The basis of the study is the development of a new method for computing the force between two massive bodies induced by the chameleon field which takes into account the influence on the field by both, the large and the test bodies. We confirm that in the thin shell regime the force does depend nontrivially on the test body's composition, even when the chameleon coupling constants βi=β are universal. We also propose a simple criterion based on energy minimization, that we use to determine which of the approximations used in computing the scalar field in a two body problem is better in each specific regime. As an application of our analysis we then compare the resulting differential acceleration of two test bodies with the corresponding bounds obtained from Eötvös type experiments. We consider two setups: (1) an Earth based experiment where the test bodies are made of Be and Al; (2) the Lunar Laser Ranging experiment. We find that for some choices of the free parameters of the chameleon model the predictions of the Eötvös parameter are larger than some of the previous estimates. As a consequence, we put new constrains on these free parameters. Our conclusions strongly suggest that the properties of immunity from experimental tests of the WEP, usually attributed to the chameleon and related models, should be carefully reconsidered. An important result of our analysis is that our approach leads to new constraints on the parameter space of the chameleon models.

Comparison of human gastrocnemius forces predicted by Hill-type muscle models and estimated from ultrasound images

PubMed Central

Biewener, Andrew A.; Wakeling, James M.

2017-01-01

ABSTRACT Hill-type models are ubiquitous in the field of biomechanics, providing estimates of a muscle's force as a function of its activation state and its assumed force–length and force–velocity properties. However, despite their routine use, the accuracy with which Hill-type models predict the forces generated by muscles during submaximal, dynamic tasks remains largely unknown. This study compared human gastrocnemius forces predicted by Hill-type models with the forces estimated from ultrasound-based measures of tendon length changes and stiffness during cycling, over a range of loads and cadences. We tested both a traditional model, with one contractile element, and a differential model, with two contractile elements that accounted for independent contributions of slow and fast muscle fibres. Both models were driven by subject-specific, ultrasound-based measures of fascicle lengths, velocities and pennation angles and by activation patterns of slow and fast muscle fibres derived from surface electromyographic recordings. The models predicted, on average, 54% of the time-varying gastrocnemius forces estimated from the ultrasound-based methods. However, differences between predicted and estimated forces were smaller under low speed–high activation conditions, with models able to predict nearly 80% of the gastrocnemius force over a complete pedal cycle. Additionally, the predictions from the Hill-type muscle models tested here showed that a similar pattern of force production could be achieved for most conditions with and without accounting for the independent contributions of different muscle fibre types. PMID:28202584

Microgravity and Hypogravity Compatible Methods for the Destruction of Solid Wastes by Magnetically Assisted Gasification

NASA Technical Reports Server (NTRS)

Atwater, James E.; Akse, James R.; Wheeler, Richard R., Jr.; Jovanovic, Goran N.; Pinto-Espinoza, Joaquin; Reed, Brian; Sornchamni, Thana

2003-01-01

This report summarizes a three-year collaborative effort between researchers at UMPQUA Research Company (URC) and the Chemical Engineering Department at Oregon State University (OSU). The Magnetically Assisted Gasification (MAG) concept was originally conceived as a microgravity and hypogravity compatible means for the decomposition of solid waste materials generated aboard spacecraft, lunar and planetary habitations, and for the recovery of potentially valuable resources. While a number of methods such as supercritical water oxidation (SCW0), fluidized bed incineration, pyrolysis , composting and related biological processes have been demonstrated for the decomposition of solid wastes, none of these methods are particularly well- suited for employment under microgravity or hypogravity conditions. For example, fluidized bed incineration relies upon a balance between drag forces which the flowing gas stream exerts upon the fluidization particles and the opposing force of gravity. In the absence of gravity, conventional fluidization cannot take place. Hypogravity operation can also be problematic for conventional fluidized bed reactors, because the various factors which govern fluidization phenomena do not all scale linearly with gravity. For this reason it may be difficult to design and test fluidized bed reactors in lg, which are intended to operate under different gravitational conditions. However, fluidization can be achieved in microgravity (and hypogravity) if a suitable replacement force to counteract the forces between fluid and particles can be found. Possible alternatives include: centripetal force, electric fields, or magnetic fields. Of these, magnetic forces created by the action of magnetic fields and magnetic field gradients upon ferromagnetic media offer the most practical approach. The goal of this URC-OSU collaborative effort was to develop magnetic hardware and methods to control the degree of fluidization (or conversely consolidation) of granular ferromagnetic media and to employ these innovations in sequential filtration and fluidized bed processes for the segregation and decomposition of solid waste materials, and for the concentration and collection of inorganic residue (ash). This required the development of numerous enabling technologies and tools.

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

PubMed

Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon; Schmid, Rochus; Waroquier, Michel; Van Speybroeck, Veronique

2015-05-15

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal-organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three-step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal-organic frameworks (MOFs), QuickFF is used to determine force fields for MIL-53(Al) and MOF-5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.

PubMed

Nessler, Ian J; Litman, Jacob M; Schnieders, Michael J

2016-11-09

First principles prediction of the structure, thermodynamics and solubility of organic molecular crystals, which play a central role in chemical, material, pharmaceutical and engineering sciences, challenges both potential energy functions and sampling methodologies. Here we calculate absolute crystal deposition thermodynamics using a novel dual force field approach whose goal is to maintain the accuracy of advanced multipole force fields (e.g. the polarizable AMOEBA model) while performing more than 95% of the sampling in an inexpensive fixed charge (FC) force field (e.g. OPLS-AA). Absolute crystal sublimation/deposition phase transition free energies were determined using an alchemical path that grows the crystalline state from a vapor reference state based on sampling with the OPLS-AA force field, followed by dual force field thermodynamic corrections to change between FC and AMOEBA resolutions at both end states (we denote the three step path as AMOEBA/FC). Importantly, whereas the phase transition requires on the order of 200 ns of sampling per compound, only 5 ns of sampling was needed for the dual force field thermodynamic corrections to reach a mean statistical uncertainty of 0.05 kcal mol -1 . For five organic compounds, the mean unsigned error between direct use of AMOEBA and the AMOEBA/FC dual force field path was only 0.2 kcal mol -1 and not statistically significant. Compared to experimental deposition thermodynamics, the mean unsigned error for AMOEBA/FC (1.4 kcal mol -1 ) was more than a factor of two smaller than uncorrected OPLS-AA (3.2 kcal mol -1 ). Overall, the dual force field thermodynamic corrections reduced condensed phase sampling in the expensive force field by a factor of 40, and may prove useful for protein stability or binding thermodynamics in the future.

The electromagnetic force field, fluid flow field and temperature profiles in levitated metal droplets

NASA Technical Reports Server (NTRS)

El-Kaddah, N.; Szekely, J.

1982-01-01

A mathematical representation was developed for the electromagnetic force field, the flow field, the temperature field (and for transport controlled kinetics), in a levitation melted metal droplet. The technique of mutual inductances was employed for the calculation of the electromagnetic force field, while the turbulent Navier - Stokes equations and the turbulent convective transport equations were used to represent the fluid flow field, the temperature field and the concentration field. The governing differential equations, written in spherical coordinates, were solved numerically. The computed results were in good agreement with measurements, regarding the lifting force, and the average temperature of the specimen and carburization rates, which were transport controlled.

Multimodal Career Education for Nursing Students.

ERIC Educational Resources Information Center

Southern, Stephen; Smith, Robert L.

A multimodal career education model entitled BEST IDEA was field tested as an approach to the problem of retaining skilled nurses in the work force. Using multimodal assessment and intervention strategies derived from the multimodal behavior therapy of Arnold Lazarus, researchers developed an individualized career development assessment and…

Stage I: Development of VOICE.

ERIC Educational Resources Information Center

Echternacht, Gary J.; And Others

The initial stages of test development of the Vocational and Occupational Interest Choice Examination (VOICE), developed for Air Force recruiters, are described. Reviewed are a number of relevant occupational interest inventories from which a pool of 400 items was drawn corresponding to eight career fields: general accounting, administration,…

Technical Committee on Aricultural Chemical Safety (ACSA) Life Stages Task Force

EPA Science Inventory

This document takes a life stages approach to the assessment of risk attributable to crop protection products, and well-known experts in the field are contributing authors. The paper presents an in-depth justification for proposed changes in current protocols for toxicity testing...

Vortex-induced vibration of two parallel risers: Experimental test and numerical simulation

NASA Astrophysics Data System (ADS)

Huang, Weiping; Zhou, Yang; Chen, Haiming

2016-04-01

The vortex-induced vibration of two identical rigidly mounted risers in a parallel arrangement was studied using Ansys- CFX and model tests. The vortex shedding and force were recorded to determine the effect of spacing on the two-degree-of-freedom oscillation of the risers. CFX was used to study the single riser and two parallel risers in 2-8 D spacing considering the coupling effect. Because of the limited width of water channel, only three different riser spacings, 2 D, 3 D, and 4 D, were tested to validate the characteristics of the two parallel risers by comparing to the numerical simulation. The results indicate that the lift force changes significantly with the increase in spacing, and in the case of 3 D spacing, the lift force of the two parallel risers reaches the maximum. The vortex shedding of the risers in 3 D spacing shows that a variable velocity field with the same frequency as the vortex shedding is generated in the overlapped area, thus equalizing the period of drag force to that of lift force. It can be concluded that the interaction between the two parallel risers is significant when the risers are brought to a small distance between them because the trajectory of riser changes from oval to curve 8 as the spacing is increased. The phase difference of lift force between the two risers is also different as the spacing changes.

Inertia coupling analysis of a self-decoupled wheel force transducer under multi-axis acceleration fields.

PubMed

Feng, Lihang; Lin, Guoyu; Zhang, Weigong; Dai, Dong

2015-01-01

Wheel force transducer (WFT), which measures the three-axis forces and three-axis torques applied to the wheel, is an important instrument in the vehicle testing field and has been extremely promoted by researchers with great interests. The transducer, however, is typically mounted on the wheel of a moving vehicle, especially on a high speed car, when abruptly accelerating or braking, the mass/inertia of the transducer/wheel itself will have an extra effect on the sensor response so that the inertia/mass loads will also be detected and coupled into the signal outputs. The effect which is considered to be inertia coupling problem will decrease the sensor accuracy. In this paper, the inertia coupling of a universal WFT under multi-axis accelerations is investigated. According to the self-decoupling approach of the WFT, inertia load distribution is solved based on the principle of equivalent mass and rotary inertia, thus then inertia impact can be identified with the theoretical derivation. The verification is achieved by FEM simulation and experimental tests. Results show that strains in simulation agree well with the theoretical derivation. The relationship between the applied acceleration and inertia load for both wheel force and moment is the approximate linear, respectively. All the relative errors are less than 5% which are within acceptable and the inertia loads have the maximum impact on the signal output about 1.5% in the measurement range.

Inertia Coupling Analysis of a Self-Decoupled Wheel Force Transducer under Multi-Axis Acceleration Fields

PubMed Central

Feng, Lihang; Lin, Guoyu; Zhang, Weigong; Dai, Dong

2015-01-01

Wheel force transducer (WFT), which measures the three-axis forces and three-axis torques applied to the wheel, is an important instrument in the vehicle testing field and has been extremely promoted by researchers with great interests. The transducer, however, is typically mounted on the wheel of a moving vehicle, especially on a high speed car, when abruptly accelerating or braking, the mass/inertia of the transducer/wheel itself will have an extra effect on the sensor response so that the inertia/mass loads will also be detected and coupled into the signal outputs. The effect which is considered to be inertia coupling problem will decrease the sensor accuracy. In this paper, the inertia coupling of a universal WFT under multi-axis accelerations is investigated. According to the self-decoupling approach of the WFT, inertia load distribution is solved based on the principle of equivalent mass and rotary inertia, thus then inertia impact can be identified with the theoretical derivation. The verification is achieved by FEM simulation and experimental tests. Results show that strains in simulation agree well with the theoretical derivation. The relationship between the applied acceleration and inertia load for both wheel force and moment is the approximate linear, respectively. All the relative errors are less than 5% which are within acceptable and the inertia loads have the maximum impact on the signal output about 1.5% in the measurement range. PMID:25723492

Vibroacoustic Response of Residential Housing due to Sonic Boom Exposure: A Summary of two Field Tests

NASA Technical Reports Server (NTRS)

Klos, Jacob; Buehrle, Ralph; Sullivan, Brenda; Gavin, Joseph; Salamone, Joseph; Haering, Edward A., jr.; Miller, Denise M.

2008-01-01

Two experiments have been performed to measure the vibroacoustic response of houses exposed to sonic booms. In 2006, an old home in the base housing area of Edwards Air Force Base, built around 1960 and demolished in 2007, was instrumented with 288 transducers. During a 2007 follow-on test, a newer home in the base housing area, built in 1997, was instrumented with 112 transducers. For each experiment, accelerometers were placed on walls, windows and ceilings in bedrooms of the house to measure the vibration response of the structure. Microphones were placed outside and inside the house to measure the excitation field and resulting interior sound field. The vibroacoustic response of each house was measured for sonic boom amplitudes spanning from 2.4 to 96 Pa (0.05 to 2 lbf/sq ft). The boom amplitudes were systematically varied using a unique dive maneuver of an F/A-18 airplane. In total, the database for both houses contains vibroacoustic response data for 154 sonic booms. In addition, several tests were performed with mechanical shaker excitation of the structure to characterize the forced response of the houses. The purpose of this paper is to summarize all the data from these experiments that are available to the research community, and to compare and contrast the vibroacoustic behavior of these two dissimilar houses.

Extracting the potential-well of a near-field optical trap using the Helmholtz-Hodge decomposition

NASA Astrophysics Data System (ADS)

Zaman, Mohammad Asif; Padhy, Punnag; Hansen, Paul C.; Hesselink, Lambertus

2018-02-01

The non-conservative nature of the force field generated by a near-field optical trap is analyzed. A plasmonic C-shaped engraving on a gold film is considered as the trap. The force field is calculated using the Maxwell stress tensor method. The Helmholtz-Hodge decomposition is used to extract the conservative and the non-conservative component of the force. Due to the non-negligible non-conservative component, it is found that the conventional approach of extracting the potential by direct integration of the force is not accurate. Despite the non-conservative nature of the force field, it is found that the statistical properties of a trapped nanoparticle can be estimated from the conservative component of the force field alone. Experimental and numerical results are presented to support the claims.

Improved model of hydrated calcium ion for molecular dynamics simulations using classical biomolecular force fields.

PubMed

Yoo, Jejoong; Wilson, James; Aksimentiev, Aleksei

2016-10-01

Calcium ions (Ca(2+) ) play key roles in various fundamental biological processes such as cell signaling and brain function. Molecular dynamics (MD) simulations have been used to study such interactions, however, the accuracy of the Ca(2+) models provided by the standard MD force fields has not been rigorously tested. Here, we assess the performance of the Ca(2+) models from the most popular classical force fields AMBER and CHARMM by computing the osmotic pressure of model compounds and the free energy of DNA-DNA interactions. In the simulations performed using the two standard models, Ca(2+) ions are seen to form artificial clusters with chloride, acetate, and phosphate species; the osmotic pressure of CaAc2 and CaCl2 solutions is a small fraction of the experimental values for both force fields. Using the standard parameterization of Ca(2+) ions in the simulations of Ca(2+) -mediated DNA-DNA interactions leads to qualitatively wrong outcomes: both AMBER and CHARMM simulations suggest strong inter-DNA attraction whereas, in experiment, DNA molecules repel one another. The artificial attraction of Ca(2+) to DNA phosphate is strong enough to affect the direction of the electric field-driven translocation of DNA through a solid-state nanopore. To address these shortcomings of the standard Ca(2+) model, we introduce a custom model of a hydrated Ca(2+) ion and show that using our model brings the results of the above MD simulations in quantitative agreement with experiment. Our improved model of Ca(2+) can be readily applied to MD simulations of various biomolecular systems, including nucleic acids, proteins and lipid bilayer membranes. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 752-763, 2016. © 2016 Wiley Periodicals, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Hatten, Xavier; Cournia, Zoe; Huc, Ivan

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C{sub 2}-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 {micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 {micro}s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Hatten, Xavier; Cournia, Zoe; Smith, Jeremy C

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1{prime}-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1{micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline{prime}-1-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

Nanomaterials for in vivo imaging of mechanical forces and electrical fields

NASA Astrophysics Data System (ADS)

Mehlenbacher, Randy D.; Kolbl, Rea; Lay, Alice; Dionne, Jennifer A.

2018-02-01

Cellular signalling is governed in large part by mechanical forces and electromagnetic fields. Mechanical forces play a critical role in cell differentiation, tissue organization and diseases such as cancer and heart disease; electrical fields are essential for intercellular communication, muscle contraction, neural signalling and sensory perception. Therefore, quantifying a biological system's forces and fields is crucial for understanding physiology and disease pathology and for developing medical tools for repair and recovery. This Review highlights advances in sensing mechanical forces and electrical fields in vivo, focusing on optical probes. The emergence of biocompatible optical probes, such as genetically encoded voltage indicators, molecular rotors, fluorescent dyes, semiconducting nanoparticles, plasmonic nanoparticles and lanthanide-doped upconverting nanoparticles, offers exciting opportunities to push the limits of spatial and temporal resolution, stability, multi-modality and stimuli sensitivity in bioimaging. We further discuss the materials design principles behind these probes and compare them across various metrics to facilitate sensor selection. Finally, we examine which advances are necessary to fully unravel the role of mechanical forces and electrical fields in vivo, such as the ability to probe the vectorial nature of forces, the development of combined force and field sensors, and the design of efficient optical actuators.

CAISI Operational Assessment (OA) data collection results. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1997-01-31

One of the lessons learned from Operation Desert Shield/Storm was the inability of deployed Combat Service Support (CSS) computers to exchange data effectively in a battlefield environment. The work-around solution to this previously identified problem has been to physically carry floppy disks between computers. A General Officer Steering Committee, directed by the Vice Chief of Staff of the Army, determined that immediate corrective action was necessary to ensure viability of the CSS Battlefield Mission Area. The study recommended that a three-phased system development plan address short-, mid- and long-term CSS automation communication interface requirements. In response to this study, Programmore » Executive Office (PEO) Standard Army Management Information System (STAMIS) authorized the development of the CSS Automated Information System Interface (CAISI). Phase I (Near-Term) equipped the {open_quotes}first to fight{close_quotes} Contingency Corps units. Phase II (Mid-Term) is being fielded to the remainder of Force Package One units in the active force. Phase III (Long-Term) will equip the remaining units. CAISI is now in the early stages of Phase II fielding. Prior to full Phase II fielding, CAISI must be approved for production by a Milestone III decision authority. Part of the data that will be used in the Milestone III decision is a demonstration of the CAISI`s operational suitability, as assessed by the US Army Operational Test and Evaluation Command (OPTEC). This assessment will be performed through an Operational Assessment (OA) using data provided from previous technical testing, such as the CAISI Customer User Test (CUT), and a field training exercise conducted by units of the XVIII Airborne Corps. The field training exercise data collection took place during two events.« less

Chameleon gravity, electrostatics, and kinematics in the outer galaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pourhasan, R.; Mann, R.B.; Afshordi, N.

2011-12-01

Light scalar fields are expected to arise in theories of high energy physics (such as string theory), and find phenomenological motivations in dark energy, dark matter, or neutrino physics. However, the coupling of light scalar fields to ordinary (or dark) matter is strongly constrained from laboratory, solar system, and astrophysical tests of the fifth force. One way to evade these constraints in dense environments is through the chameleon mechanism, where the field's mass steeply increases with ambient density. Consequently, the chameleonic force is only sourced by a thin shell near the surface of dense objects, which significantly reduces its magnitude.more » In this paper, we argue that thin-shell conditions are equivalent to ''conducting'' boundary conditions in electrostatics. As an application, we use the analogue of the method of images to calculate the back-reaction (or self-force) of an object around a spherical gravitational source. Using this method, we can explicitly compute the violation of the equivalence principle in the outskirts of galactic haloes (assuming an NFW dark matter profile): Intermediate mass satellites can be slower than their larger/smaller counterparts by as much as 10% close to a thin shell.« less

Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with alpha and alpha+beta Proteins.

PubMed

Czaplewski, Cezary; Kalinowski, Sebastian; Liwo, Adam; Scheraga, Harold A

2009-03-10

The replica exchange (RE) method is increasingly used to improve sampling in molecular dynamics (MD) simulations of biomolecular systems. Recently, we implemented the united-residue UNRES force field for mesoscopic MD. Initial results from UNRES MD simulations show that we are able to simulate folding events that take place in a microsecond or even a millisecond time scale. To speed up the search further, we applied the multiplexing replica exchange molecular dynamics (MREMD) method. The multiplexed variant (MREMD) of the RE method, developed by Rhee and Pande, differs from the original RE method in that several trajectories are run at a given temperature. Each set of trajectories run at a different temperature constitutes a layer. Exchanges are attempted not only within a single layer but also between layers. The code has been parallelized and scales up to 4000 processors. We present a comparison of canonical MD, REMD, and MREMD simulations of protein folding with the UNRES force-field. We demonstrate that the multiplexed procedure increases the power of replica exchange MD considerably and convergence of the thermodynamic quantities is achieved much faster.

Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins

PubMed Central

Czaplewski, Cezary; Kalinowski, Sebastian; Liwo, Adam; Scheraga, Harold A.

2009-01-01

The replica exchange (RE) method is increasingly used to improve sampling in molecular dynamics (MD) simulations of biomolecular systems. Recently, we implemented the united-residue UNRES force field for mesoscopic MD. Initial results from UNRES MD simulations show that we are able to simulate folding events that take place in a microsecond or even a millisecond time scale. To speed up the search further, we applied the multiplexing replica exchange molecular dynamics (MREMD) method. The multiplexed variant (MREMD) of the RE method, developed by Rhee and Pande, differs from the original RE method in that several trajectories are run at a given temperature. Each set of trajectories run at a different temperature constitutes a layer. Exchanges are attempted not only within a single layer but also between layers. The code has been parallelized and scales up to 4000 processors. We present a comparison of canonical MD, REMD, and MREMD simulations of protein folding with the UNRES force-field. We demonstrate that the multiplexed procedure increases the power of replica exchange MD considerably and convergence of the thermodynamic quantities is achieved much faster. PMID:20161452

Separate representations of dynamics in rhythmic and discrete movements: evidence from motor learning

PubMed Central

Ingram, James N.; Wolpert, Daniel M.

2011-01-01

Rhythmic and discrete arm movements occur ubiquitously in everyday life, and there is a debate as to whether these two classes of movements arise from the same or different underlying neural mechanisms. Here we examine interference in a motor-learning paradigm to test whether rhythmic and discrete movements employ at least partially separate neural representations. Subjects were required to make circular movements of their right hand while they were exposed to a velocity-dependent force field that perturbed the circularity of the movement path. The direction of the force-field perturbation reversed at the end of each block of 20 revolutions. When subjects made only rhythmic or only discrete circular movements, interference was observed when switching between the two opposing force fields. However, when subjects alternated between blocks of rhythmic and discrete movements, such that each was uniquely associated with one of the perturbation directions, interference was significantly reduced. Only in this case did subjects learn to corepresent the two opposing perturbations, suggesting that different neural resources were employed for the two movement types. Our results provide further evidence that rhythmic and discrete movements employ at least partially separate control mechanisms in the motor system. PMID:21273324

A Combined Experimental/Computational Study of Flow in Turbine Blade Cooling Passage

NASA Technical Reports Server (NTRS)

Tse, D. G. N.; Kreskovsky, J. P.; Shamroth, S. J.; Mcgrath, D. B.

1994-01-01

Laser velocimetry was utilized to map the velocity field in a serpentine turbine blade cooling passage at Reynolds and Rotation numbers of up to 25.000 and 0.48. These results were used to assess the combined influence of passage curvature and Coriolis force on the secondary velocity field generated. A Navier-Stokes code (NASTAR) was validated against incompressible test data and then used to simulate the effect of buoyancy. The measurements show a net convection from the low pressure surface to high pressure surface. The interaction of the secondary flows induced by the turns and rotation produces swirl at the turns, which persisted beyond 2 hydraulic diameters downstream of the turns. The incompressible flow field predictions agree well with the measured velocities. With radially outward flow, the buoyancy force causes a further increase in velocity on the high pressure surface and a reduction on the low pressure surface. The results were analyzed in relation to the heat transfer measurements of Wagner et al. (1991). Predicted heat transfer is enhanced on the high pressure surfaces and in turns. The incompressible flow simulation underpredicts heat transfer in these locations. Improvements observed in compressible flow simulation indicate that the buoyancy force may be important.

Force-field parametrization and molecular dynamics simulations of Congo red

NASA Astrophysics Data System (ADS)

Król, Marcin; Borowski, Tomasz; Roterman, Irena; Piekarska, Barbara; Stopa, Barbara; Rybarska, Joanna; Konieczny, Leszek

2004-01-01

Congo red, a diazo dye widely used in medical diagnosis, is known to form supramolecular systems in solution. Such a supramolecular system may interact with various proteins. In order to examine the nature of such complexes empirical force field parameters for the Congo red molecule were developed. The parametrization of bonding terms closely followed the methodology used in the development of the charmm22 force field, except for the calculation of charges. Point charges were calculated from a fit to a quantum mechanically derived electrostatic potential using the CHELP-BOW method. Obtained parameters were tested in a series of molecular dynamics simulations of both a single molecule and a micelle composed of Congo red molecules. It is shown that newly developed parameters define a stable minimum on the hypersurface of the potential energy and crystal and ab initio geometries and rotational barriers are well reproduced. Furthermore, rotations around C-N bonds are similar to torsional vibrations observed in crystals of diphenyl-diazene, which confirms that the flexibility of the molecule is correct. Comparison of results obtained from micelles molecular dynamics simulations with experimental data shows that the thermal dependence of micelle creation is well reproduced.

Effects of chronic forced-swim stress on behavioral properties in rats with neonatal repeated MK-801 treatment.

PubMed

Kawabe, Kouichi

2017-08-01

The two-hit hypothesis has been used to explain the onset mechanism of schizophrenia. It assumes that predisposition to schizophrenia is originally attributed to vulnerability in the brain which stems from genetic or early developmental factors, and that onset is triggered by exposure to later detrimental factors such as stress in adolescence or adulthood. Based on this hypothesis, the present study examined whether rats that had received neonatal repeated treatment with an N-methyl-d-aspartate (NMDA) receptor antagonist (MK-801), an animal model of schizophrenia, were vulnerable to chronic stress. Rats were treated with MK-801 (0.2mg/kg) or saline twice daily on postnatal days 7-20, and animals in the stress subgroups were subjected to 20days (5days/week×4weeks) of forced-swim stress in adulthood. Following this, behavioral tests (prepulse inhibition, spontaneous alternation, open-field, and forced-swim tests) were carried out. The results indicate that neonatal repeated MK-801 treatment in rats inhibits an increase in immobility in the forced-swim test after they have experienced chronic forced-swim stress. This suggests that rats that have undergone chronic neonatal repeated NMDA receptor blockade could have a reduced ability to habituate or adapt to a stressful situation, and supports the hypothesis that these rats are sensitive or vulnerable to stress. Copyright © 2017 Elsevier Inc. All rights reserved.

TET Offensive II Field Force Vietnam After Action Report 31 January - 18 February 1968

DTIC Science & Technology

1968-03-01

and the 5th VC Division. V During this same period of time there were no majur shifts in ARVN forces . However III Corps shifted three...8217-".•: ’ ’SSIFJED U.S. ARMY. VIETNAM. II FIELD FORCE . TET OFFENSIVE II FIELD FORCE VIETNAM AFTER ACTION REPORT, 31 JANUARY-18 FEB- RUARY 1968...H FIELD FORCE VIETNAM AFTER ACTION REPORT 31 January-18 February 1968 RECORD K0- ! FlSjl fi-.-A-,>-•: it tT*\\ : *si h s» -wP Mr-, £< St

Measure Guideline: Combined Space and Water Heating Installation and Optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schoenbauer, B.; Bohac, D.; Huelman, P.

Combined space and water heater (combi or combo) systems are defined by their dual functionality. Combi systems provide both space heating and water heating capabilities with a single heat source. This guideline will focus on the installation and operation of residential systems with forced air heating and domestic hot water (DHW) functionality. Past NorthernSTAR research has used a combi system to replace a natural gas forced air distribution system furnace and tank type water heater (Schoenbauer et al. 2012; Schoenbauer, Bohac, and McAlpine 2014). The combi systems consisted of a water heater or boiler heating plant teamed with a hydronicmore » air handler that included an air handler, water coil, and water pump to circulate water between the heating plant and coil. The combi water heater or boiler had a separate circuit for DHW. Past projects focused on laboratory testing, field characterization, and control optimization of combi systems. Laboratory testing was done to fully characterize and test combi system components; field testing was completed to characterize the installed performance of combi systems; and control methodologies were analyzed to understand the potential of controls to simplify installation and design and to improve system efficiency and occupant comfort. This past work was relied upon on to create this measure guideline.« less

Magnetic moment of solar plasma and the Kelvin force: -The driving force of plasma up-flow -

NASA Astrophysics Data System (ADS)

Shibasaki, Kiyoto

2017-04-01

Thermal plasma in the solar atmosphere is magnetized (diamagnetic). The magnetic moment does not disappear by collisions because complete gyration is not a necessary condition to have magnetic moment. Magnetized fluid is subjected to Kelvin force in non-uniform magnetic field. Generally, magnetic field strength decreases upwards in the solar atmosphere, hence the Kelvin force is directed upwards along the field. This force is not included in the fluid treatment of MHD. By adding the Kelvin force to the MHD equation of motion, we can expect temperature dependent plasma flows along the field which are reported by many observations. The temperature dependence of the flow speed is explained by temperature dependence of magnetic moment. From the observed parameters, we can infer physical parameters in the solar atmosphere such as scale length of the magnetic field strength and the friction force acting on the flowing plasma. In case of closed magnetic field lines, loop-top concentration of hot plasma is expected which is frequently observed.

Joint Test Protocol for Validation of Alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel

NASA Technical Reports Server (NTRS)

Lewis, Pattie

2005-01-01

Headquarters National Aeronautics and Space Administration (NASA) chartered the Acquisition Pollution Prevention (AP2) Office to coordinate agency activities affecting pollution prevention issues identified during system and component acquisition and sustainment processes. The primary objectives of the AP2 Office are to: (1) Reduce or eliminate the use of hazardous materials (HazMats) or hazardous processes at manufacturing, remanufacturing, and sustainment locations. (2) A void duplication of effort in actions required to reduce or eliminate HazMats through joint center cooperation and technology sharing. This project will identify, evaluate and approve alternative surface preparation technologies for use at NASA and Air Force Space Command (AFSPC) installations. Materials and processes will be evaluated with the goal of selecting those processes that will improve corrosion protection at critical systems, facilitate easier maintenance activity, extend maintenance cycles, eliminate flight hardware contamination and reduce the amount of hazardous waste generated. This Joint Test Protocol (JTP) contains the critical requirements and tests necessary to qualify alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel Applications. These tests were derived from engineering, performance, and operational impact (supportability) requirements defined by a consensus of NASA and Air Force Space Command (AFSPC) participants. The Field Test Plan (FTP), entitled Joint Test Protocol for Validation of Alternative Low Emission Surface Preparation/Depainting Technologies for Structural Steel, prepared by ITB, defines the field evaluation and testing requirements for validating alternative surface preparation/depainting technologies and supplements the JTP.

Runway Rubber Removal Specification Development: Field Evaluation Procedures Development.

DTIC Science & Technology

1984-07-01

removal was sufficient enough to restore full pave- ment skid resistance (based on tests with a DBV). With regard to high-pressure water rubber ...over a test surface, the rubber slider resists motion-. The force, parallel to the test surface, which acts on the slider registers an output on a dial...PROCEDURE 1. Check rubber shoe for wear . Replace when the edge is worn by more than 3/16 in as measured with a rule laid flat across the slider width. 2

Can Blindsight Be Superior to "Sighted-Sight"?

ERIC Educational Resources Information Center

Trevethan, Ceri T.; Sahraie, Arash; Weiskrantz, Larry

2007-01-01

DB, the first blindsight case to be tested extensively (Weiskrantz, 1986) has demonstrated the ability to detect and discriminate a range of visual stimuli presented within his perimetrically blind visual field defect. In a temporal two alternative forced choice (2AFC) detection experiment we have investigated the limits of DB's detection ability…

Communication: Multiple atomistic force fields in a single enhanced sampling simulation

NASA Astrophysics Data System (ADS)

Hoang Viet, Man; Derreumaux, Philippe; Nguyen, Phuong H.

2015-07-01

The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.

Dark matter, long-range forces, and large-scale structure

NASA Technical Reports Server (NTRS)

Gradwohl, Ben-Ami; Frieman, Joshua A.

1992-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. We discuss the astrophysical and cosmological implications of a long-range force coupled only to the dark matter and find rather tight constraints on its strength. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). We explore the consequent effects on the two-point correlation function, large-scale velocity flows, and microwave background anisotropies, for models with initial scale-invariant adiabatic perturbations and cold dark matter.

High post-partum levels of corticosterone given to dams influence postnatal hippocampal cell proliferation and behavior of offspring: A model of post-partum stress and possible depression.

PubMed

Brummelte, Susanne; Pawluski, Jodi L; Galea, Liisa A M

2006-09-01

Post-partum stress and depression (PPD) have a significant effect on child development and behavior. Depression is associated with hypercortisolism in humans, and the fluctuating levels of hormones, including corticosterone, during pregnancy and the post-partum, may contribute to PPD. The present study was developed to investigate the effects of high-level corticosterone (CORT) post-partum in the mother on postnatal neurogenesis and behavior in the offspring. Sprague-Dawley dams were treated with either CORT (40 mg/kg) or sesame oil injections daily for 26 days beginning the day after giving birth. Dams were tested in the forced swim test (FST) and in the open field test (OFT) on days 24-26 post-partum. Results showed that the dams exposed to CORT expressed "depressive-like" behavior compared to controls, with decreased struggling behavior and increased immobility in the FST. To investigate the effects of treatment on hippocampal postnatal cell proliferation and survival in the offspring, males and females from treated dams were injected with BrdU (50 mg/kg) on postnatal day 21 and perfused either 24 h (cell proliferation) or 21 days (cell survival) later. Furthermore, male and female offspring from each litter were tested in adulthood on various behavioral tests, including the forced swim test, open field test, resistance to capture test and elevated plus maze. Intriguingly, male, but not female, offspring of CORT-treated dams exhibited decreased postnatal cell proliferation in the dentate gyrus. Both male and female offspring of CORT-treated dams showed higher resistance to capture and greater locomotor activity as assessed in the open field test. As high levels of CORT may be a characteristic of stress and/or depression, these findings support a model of 'CORT-induced' post-partum stress and possibly depression and demonstrate that the offspring of affected dams can exhibit changes in postnatal neurogenesis and behavior in adulthood.

Additional flow field studies of the GA(W)-1 airfoil with 30-percent chord Fowler flap including slot-gap variations and cove shape modifications

NASA Technical Reports Server (NTRS)

Wentz, W. H., Jr.; Ostowari, C.

1983-01-01

Experimental measurements were made to determine the effects of slot gap opening and flap cove shape on flap and airfoil flow fields. Test model was the GA(W)-1 airfoil with 0.30c Fowler flap deflected 35 degrees. Tests were conducted with optimum, wide and narrow gaps, and with three cove shapes. Three test angles were selected, corresponding to pre-stall and post-stall conditions. Reynolds number was 2,200,000 and Mach number was 0.13. Force, surface pressure, total pressure, and split-film turbulence measurements were made. Results were compared with theory for those parameters for which theoretical values were available.

Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

PubMed Central

KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

2014-01-01

We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

Peptoid conformational free energy landscapes from implicit-solvent molecular simulations in AMBER.

PubMed

Voelz, Vincent A; Dill, Ken A; Chorny, Ilya

2011-01-01

To test the accuracy of existing AMBER force field models in predicting peptoid conformation and dynamics, we simulated a set of model peptoid molecules recently examined by Butterfoss et al. (JACS 2009, 131, 16798-16807) using QM methods as well as three peptoid sequences with experimentally determined structures. We found that AMBER force fields, when used with a Generalized Born/Surface Area (GBSA) implicit solvation model, could accurately reproduce the peptoid torsional landscape as well as the major conformers of known peptoid structures. Enhanced sampling by replica exchange molecular dynamics (REMD) using temperatures from 300 to 800 K was used to sample over cis-trans isomerization barriers. Compared to (Nrch)5 and cyclo-octasarcosyl, the free energy of N-(2-nitro-3-hydroxyl phenyl)glycine-N-(phenyl)glycine has the most "foldable" free energy landscape, due to deep trans-amide minima dictated by N-aryl sidechains. For peptoids with (S)-N (1-phenylethyl) (Nspe) side chains, we observe a discrepancy in backbone dihedral propensities between molecular simulations and QM calculations, which may be due to force field effects or the inability to capture n --> n* interactions. For these residues, an empirical phi-angle biasing potential can "rescue" the backbone propensities seen in QM. This approach can serve as a general strategy for addressing force fields without resorting to a complete reparameterization. Overall, this study demonstrates the utility of implicit-solvent REMD simulations for efficient sampling to predict peptoid conformational landscapes, providing a potential tool for first-principles design of sequences with specific folding properties.

Three-Dimensional Bayesian Geostatistical Aquifer Characterization at the Hanford 300 Area using Tracer Test Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xingyuan; Murakami, Haruko; Hahn, Melanie S.

2012-06-01

Tracer testing under natural or forced gradient flow holds the potential to provide useful information for characterizing subsurface properties, through monitoring, modeling and interpretation of the tracer plume migration in an aquifer. Non-reactive tracer experiments were conducted at the Hanford 300 Area, along with constant-rate injection tests and electromagnetic borehole flowmeter (EBF) profiling. A Bayesian data assimilation technique, the method of anchored distributions (MAD) [Rubin et al., 2010], was applied to assimilate the experimental tracer test data with the other types of data and to infer the three-dimensional heterogeneous structure of the hydraulic conductivity in the saturated zone of themore » Hanford formation. In this study, the Bayesian prior information on the underlying random hydraulic conductivity field was obtained from previous field characterization efforts using the constant-rate injection tests and the EBF data. The posterior distribution of the conductivity field was obtained by further conditioning the field on the temporal moments of tracer breakthrough curves at various observation wells. MAD was implemented with the massively-parallel three-dimensional flow and transport code PFLOTRAN to cope with the highly transient flow boundary conditions at the site and to meet the computational demands of MAD. A synthetic study proved that the proposed method could effectively invert tracer test data to capture the essential spatial heterogeneity of the three-dimensional hydraulic conductivity field. Application of MAD to actual field data shows that the hydrogeological model, when conditioned on the tracer test data, can reproduce the tracer transport behavior better than the field characterized without the tracer test data. This study successfully demonstrates that MAD can sequentially assimilate multi-scale multi-type field data through a consistent Bayesian framework.« less

Analysis of the axisymmetric indentation of a semi-infinite piezoelectric material: The evaluation of the contact stiffness and the effective piezoelectric constant

NASA Astrophysics Data System (ADS)

Yang, Fuqian

2008-04-01

A general solution of the axisymmetric indentation is obtained in the closed form for a semi-infinite, transverse isotropic piezoelectric material by a rigid-conducting indenter of arbitrary-axisymmetric profile. Explicit relationships are derived for dependences of the indentation depth and the indentation-induced charge on indentation force and applied electrical potential. Simple formulas are obtained for contact stiffness and effective piezoelectric constant, which can be used in indentation test and piezoresponse force microscopy to analyze the elastic and piezoelectric responses of piezoelectric materials. Depending on the direction of electric field (the potential difference), the electric field can either increase or suppress indentation deformation. The corresponding results are given for cylindrical, conical, and paraboloidal indenters.

Electrically induced formation of uncapped, hollow polymeric microstructures

NASA Astrophysics Data System (ADS)

Lee, Sung Hun; Kim, Pilnam; Jeong, Hoon Eui; Suh, Kahp Y.

2006-11-01

Uncapped, hollow polymeric microstructures were fabricated on a silicon substrate using electric field induced stretching and detachment. Initially, square or cylinder microposts were generated using a solvent-assisted capillary molding technique, and a featureless electrode mask was positioned on the top of the microstructure with spacers maintaining an air gap (~20 µm). Upon exposure to an external electric field (1.0-3.0 V µm-1), the hollow microstructures were destabilized and stretched by the well-known electrohydrodynamic instability, resulting in contact of the top polymer surface with the mask. Subsequently, detachment of the capping layer occurred upon removal of the mask due to larger adhesion forces at the polymer/mask interface than cohesion forces of the polymer. These hollow microstructures were tested to capture the budding yeast, Saccharomyces cerevisiae, for shear protection.

Core-free rolled actuators for Braille displays using P(VDF-TrFE-CFE)

NASA Astrophysics Data System (ADS)

Levard, Thomas; Diglio, Paul J.; Lu, Sheng-Guo; Rahn, Christopher D.; Zhang, Q. M.

2012-01-01

Refreshable Braille displays require many small diameter actuators to move the pins. The electrostrictive P(VDF-TrFE-CFE) terpolymer can provide the high strain and actuation force under modest electric fields that are required for this application. In this paper, we develop core-free tubular actuators and integrate them into a 3 × 2 Braille cell. The terpolymer films are solution cast, stretched to 6 μm thick, electroded, laminated into a bilayer, rolled into a 2 mm diameter tube, bonded, and provided with top and bottom contacts. Experimental testing of 17 actuators demonstrates significant strains (up to 4%) and blocking forces (1 N) at moderate electric fields (100 MV m-1). A novel Braille cell is designed and fabricated using six of these actuators.

Scalar self-force on eccentric geodesics in Schwarzschild spacetime: A time-domain computation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haas, Roland

2007-06-15

We calculate the self-force acting on a particle with scalar charge moving on a generic geodesic around a Schwarzschild black hole. This calculation requires an accurate computation of the retarded scalar field produced by the moving charge; this is done numerically with the help of a fourth-order convergent finite-difference scheme formulated in the time domain. The calculation also requires a regularization procedure, because the retarded field is singular on the particle's world line; this is handled mode-by-mode via the mode-sum regularization scheme first introduced by Barack and Ori. This paper presents the numerical method, various numerical tests, and a samplemore » of results for mildly eccentric orbits as well as ''zoom-whirl'' orbits.« less

Vertically polarizing undulator with dynamic compensation of magnetic forces

DOE PAGES

Strelnikov, N.; Vasserman, I.; Xu, J.; ...

2017-01-20

As part of the R&D program of the LCLS-II project, a novel 3.4-meter-long undulator prototype with horizontal magnetic field and dynamic force compensation has recently been developed at the Advanced Photon Source (APS). Some previous steps in this development were the shorter 0.8-meter-long and 2.8-meter-long prototypes. Extensive mechanical and magnetic testing was carried out for each prototype, and each prototype was magnetically tuned using magnetic shims. Furthermore, the resulting performance of the 3.4-meter-long undulator prototype meets all requirements for the LCLS-II insertion device, including limits on the field integrals, phase errors, higher-order magnetic moments, and electron-beam trajectory for all operationalmore » gaps, as well as the reproducibility and accuracy of the gap settings.« less

A ferrofluid based energy harvester: Computational modeling, analysis, and experimental validation

NASA Astrophysics Data System (ADS)

Liu, Qi; Alazemi, Saad F.; Daqaq, Mohammed F.; Li, Gang

2018-03-01

A computational model is described and implemented in this work to analyze the performance of a ferrofluid based electromagnetic energy harvester. The energy harvester converts ambient vibratory energy into an electromotive force through a sloshing motion of a ferrofluid. The computational model solves the coupled Maxwell's equations and Navier-Stokes equations for the dynamic behavior of the magnetic field and fluid motion. The model is validated against experimental results for eight different configurations of the system. The validated model is then employed to study the underlying mechanisms that determine the electromotive force of the energy harvester. Furthermore, computational analysis is performed to test the effect of several modeling aspects, such as three-dimensional effect, surface tension, and type of the ferrofluid-magnetic field coupling on the accuracy of the model prediction.

Laboratory and Field Evaluation of Rapid Setting Cementitious Materials for Large Crater Repair

DTIC Science & Technology

2010-05-01

frame used within which to complete the repair was the current NATO standard of 4 hr. A total of 6 simulated craters were prepared, with each repair...Combat Command 129 Andrews Street Langley Air Force Base, VA 23665 ERDC TR-10-4 ii Abstract: Current practice for expedient runway repair...penalty. Numerous commercial products are available. A full-scale field test was conducted using rapid setting materials to repair simulated bomb craters

MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields

PubMed Central

Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.

2011-01-01

We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689

Design of a soil cutting resistance sensor for application in site-specific tillage.

PubMed

Agüera, Juan; Carballido, Jacob; Gil, Jesús; Gliever, Chris J; Perez-Ruiz, Manuel

2013-05-10

One objective of precision agriculture is to provide accurate information about soil and crop properties to optimize the management of agricultural inputs to meet site-specific needs. This paper describes the development of a sensor equipped with RTK-GPS technology that continuously and efficiently measures soil cutting resistance at various depths while traversing the field. Laboratory and preliminary field tests verified the accuracy of this prototype soil strength sensor. The data obtained using a hand-operated soil cone penetrometer was used to evaluate this field soil compaction depth profile sensor. To date, this sensor has only been tested in one field under one gravimetric water content condition. This field test revealed that the relationships between the soil strength profile sensor (SSPS) cutting force and soil cone index values are assumed to be quadratic for the various depths considered: 0-10, 10-20 and 20-30 cm (r2 = 0.58, 0.45 and 0.54, respectively). Soil resistance contour maps illustrated its practical value. The developed sensor provides accurate, timely and affordable information on soil properties to optimize resources and improve agricultural economy.

'Non-criteria' aPL tests: report of a task force and preconference workshop at the 13th International Congress on Antiphospholipid Antibodies, Galveston, TX, USA, April 2010.

PubMed

Bertolaccini, M L; Amengual, O; Atsumi, T; Binder, W L; de Laat, B; Forastiero, R; Kutteh, W H; Lambert, M; Matsubayashi, H; Murthy, V; Petri, M; Rand, J H; Sanmarco, M; Tebo, A E; Pierangeli, S S

2011-02-01

Abstract: Current classification criteria for definite APS recommend the use of one or more of three positive standardized laboratory assays, including anticardiolipin antibodies (aCL), lupus anticoagulant (LA), and antibodies directed to β(2)glycoprotein I (anti-β(2)GPI) to detect antiphospholipid antibodies (aPL) in the presence of at least one of the two major clinical manifestations (i.e., thrombosis or pregnancy morbidity) of the syndrome. Several other autoantibodies shown to be directed to phospholipids and/or their complexes with phospholipids and/or to proteins of the coagulation cascade, as well as a mechanistic test for resistance to annexin A5 anticoagulant activity, have been proposed to be relevant to APS. A task force of worldwide scientists in the field discussed and analyzed critical questions related to 'non-criteria' aPL tests in an evidence-based manner during the 13th International Congress on Antiphospholipid Antibodies (APLA 2010, 13-16 April 2010, Galveston, Texas, USA). This report summarizes the findings, conclusions, and recommendations of this task force.

KSC-2009-5377

NASA Image and Video Library

2009-09-25

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, NASA's Wide-field Infrared Survey Explorer, or WISE, is secured to the crane that will lift it from its test stand to determine its exact weight. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5384

NASA Image and Video Library

2009-09-26

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, NASA's Wide-field Infrared Survey Explorer, or WISE, is prepared for its move from the test stand for mating to the Payload Attach Fitting. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5382

NASA Image and Video Library

2009-09-26

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, NASA's Wide-field Infrared Survey Explorer, or WISE, is prepared for its move from the test stand for mating to its Payload Attach Fitting. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5381

NASA Image and Video Library

2009-09-26

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, NASA's Wide-field Infrared Survey Explorer, or WISE, is prepared for its move from the test stand for mating to its Payload Attach Fitting. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

KSC-2009-5383

NASA Image and Video Library

2009-09-26

VANDENBERG AIR FORCE BASE, Calif. -- At the Astrotech processing facility on Vandenberg Air Force Base in California, workers prepare NASA's Wide-field Infrared Survey Explorer, or WISE, for its move from the test stand for mating to the Payload Attach Fitting. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects which will be catalogued and provide a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled for Dec. 7. Photo credit: NASA/Doug Kolkow

Dark matter and the equivalence principle

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gradwohl, Ben-Ami

1991-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. The astrophysical and cosmological implications of a long-range force coupled only to the dark matter are discussed and rather tight constraints on its strength are found. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). Such an interaction also has unusual implications for the growth of large-scale structure.

Global model comparison of heterogeneous ice nucleation parameterizations in mixed phase clouds

NASA Astrophysics Data System (ADS)

Yun, Yuxing; Penner, Joyce E.

2012-04-01

A new aerosol-dependent mixed phase cloud parameterization for deposition/condensation/immersion (DCI) ice nucleation and one for contact freezing are compared to the original formulations in a coupled general circulation model and aerosol transport model. The present-day cloud liquid and ice water fields and cloud radiative forcing are analyzed and compared to observations. The new DCI freezing parameterization changes the spatial distribution of the cloud water field. Significant changes are found in the cloud ice water fraction and in the middle cloud fractions. The new DCI freezing parameterization predicts less ice water path (IWP) than the original formulation, especially in the Southern Hemisphere. The smaller IWP leads to a less efficient Bergeron-Findeisen process resulting in a larger liquid water path, shortwave cloud forcing, and longwave cloud forcing. It is found that contact freezing parameterizations have a greater impact on the cloud water field and radiative forcing than the two DCI freezing parameterizations that we compared. The net solar flux at top of atmosphere and net longwave flux at the top of the atmosphere change by up to 8.73 and 3.52 W m-2, respectively, due to the use of different DCI and contact freezing parameterizations in mixed phase clouds. The total climate forcing from anthropogenic black carbon/organic matter in mixed phase clouds is estimated to be 0.16-0.93 W m-2using the aerosol-dependent parameterizations. A sensitivity test with contact ice nuclei concentration in the original parameterization fit to that recommended by Young (1974) gives results that are closer to the new contact freezing parameterization.

Fabrication and characterization of artificial hair cell sensor based on MWCNT-PDMS composite

NASA Astrophysics Data System (ADS)

Kim, Chi Yeon; Lee, Hyun Sup; Cho, Yo Han; Joh, Cheeyoung; Choi, Pyung; Park, Seong Jin

2011-06-01

The aim of this work is to design and fabricate a flow sensor using an artificial hair cell (AHC) inspired by biological hair cells of fish. The sensor consists of a single cilium structure with high aspect ratio and a mechanoreceptor using force sensitive resistor (FSR). The cilium structure is designed for capturing a drag force with direction due to flow field around the sensor and the mechanoreceptor is designed for sensing the drag force with direction from the cilium structure and converting it into an electric signal. The mechanoreceptor has a symmetric four electrodes to sense the drag force and its direction. To fabricate the single cilium structure with high aspect ratio, we have proposed a new design concept using a separated micro mold system (SMS) fabricated by the LIGA process. For a successful replication of the cilium structure, we used the hot embossing process with the help of a double-sided mold system. We used a composite of multiwall carbon nanotube and polydimethylsiloxane (MWCNT-PDMS). The performance of the mechanoreceptors was measured by a computer-controlled nanoindenter. We carried out several experiments with the sensor in the different flow rate and direction using the experimental test apparatus. To calibrate the sensor and calculate the velocity with direction based the signal from the sensor, we analyzed the coupled phenomena between flow field and the cilium structure to calculate the deflection of the cilium structure and the drag force applying to the cilium structure due to the flow field around sensor.

Novel strategies in feedforward adaptation to a position-dependent perturbation.

PubMed

Hinder, Mark R; Milner, Theodore E

2005-08-01

To investigate the control mechanisms used in adapting to position-dependent forces, subjects performed 150 horizontal reaching movements over 25 cm in the presence of a position-dependent parabolic force field (PF). The PF acted only over the first 10 cm of the movement. On every fifth trial, a virtual mechanical guide (double wall) constrained subjects to move along a straight-line path between the start and target positions. Its purpose was to register lateral force to track formation of an internal model of the force field, and to look for evidence of possible alternative adaptive strategies. The force field produced a force to the right, which initially caused subjects to deviate in that direction. They reacted by producing deviations to the left, "into" the force field, as early as the second trial. Further adaptation resulted in rapid exponential reduction of kinematic error in the latter portion of the movement, where the greatest perturbation to the handpath was initially observed, whereas there was little modification of the handpath in the region where the PF was active. Significant force directed to counteract the PF was measured on the first guided trial, and was modified during the first half of the learning set. The total force impulse in the region of the PF increased throughout the learning trials, but it always remained less than that produced by the PF. The force profile did not resemble a mirror image of the PF in that it tended to be more trapezoidal than parabolic in shape. As in previous studies of force-field adaptation, we found that changes in muscle activation involved a general increase in the activity of all muscles, which increased arm stiffness, and selectively-greater increases in the activation of muscles which counteracted the PF. With training, activation was exponentially reduced, albeit more slowly than kinematic error. Progressive changes in kinematics and EMG occurred predominantly in the region of the workspace beyond the force field. We suggest that constraints on muscle mechanics limit the ability of the central nervous system to employ an inverse dynamics model to nullify impulse-like forces by generating mirror-image forces. Consequently, subjects adopted a strategy of slightly overcompensating for the first half of the force field, then allowing the force field to push them in the opposite direction. Muscle activity patterns in the region beyond the boundary of the force field were subsequently adjusted because of the relatively-slow response of the second-order mechanics of muscle impedance to the force impulse.

Post-tensioning tendon force loss detection using low power pulsed eddy current measurement

NASA Astrophysics Data System (ADS)

Kim, Ji-Min; Lee, Jun; Sohn, Hoon

2018-04-01

In the field of bridge engineering, pre-fabrication of a bridge member and its construction in site have been issued and studied, which achieves improved quality and rapid construction. For integration of those pre-fabricated segments into a structural member (i.e., a concrete slab, girder and pier), post-tensioning (PT) technique is adopted utilizing a high-strength steel tendon, and an effective investigation of the remaining PT tendon force is essential to assure an overall structural integrity. This study proposes a pulsed eddy current based tendon force loss detection system. A compact eddy current sensor is designed to be installed on the surface of an anchor holding a steel PT tendon. The intensity of the induced eddy current varies with PT tendon force alteration due to the magnetostriction effect of a ferromagnetic material. The advantages of the proposed system are as follows: (1) low power consumption, (2) rapid inspection, and (3) simple installation. Its performance was validated experimentally in a full-scale lab test of a 3.3-m long, 15.2-mm diameter mono-tendon that was tensioned using a universal testing machine. Tendon force was controlled from 20 to 180 kN with 20 kN interval, and eddy current responses were measured and analyzed at each force condition. The proposed damage index and the amount of force loss of PT tendon were monotonically related, and an excessive loss as much as 30 % of an initially-introduced tendon force was successfully predicted.

Water spray-induced grooming is negatively correlated with depressive behavior in the forced swimming test in rats.

PubMed

Shiota, Noboru; Narikiyo, Kimiya; Masuda, Akira; Aou, Shuji

2016-05-01

Rodents show grooming, a typical self-care behavior, under stress and non-stress conditions. Previous studies revealed that grooming under stress conditions such as the open-field test (OFT) or the elevated plus-maze test (EPM) is associated with anxiety, but the roles of grooming under non-stress conditions are not well understood. Here, we examined spray-induced grooming as a model of grooming under a non-stress condition to investigate the relationship between this grooming and depression-like behavior in the forced swim test (FST) and tail suspension test, and we compared spray-induced grooming with OFT- and EPM-induced grooming. The main finding was that the duration of spray-induced grooming, but not that of OFT/EPM-induced grooming, was negatively correlated with the duration of immobility in the FST, an index of depression-like behavior. The results suggest that spray-induced grooming is functionally different from the grooming in the OFT and EPM and is related to reduction of depressive behavior.

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

PubMed

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments.

PubMed

Vanquelef, Enguerran; Simon, Sabrina; Marquant, Gaelle; Garcia, Elodie; Klimerak, Geoffroy; Delepine, Jean Charles; Cieplak, Piotr; Dupradeau, François-Yves

2011-07-01

R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and molecular dynamics simulations. R.E.D. Server interfaces quantum mechanics programs, the RESP program and the latest version of the R.E.D. tools. A two step approach has been developed. The first one consists of preparing P2N file(s) to rigorously define key elements such as atom names, topology and chemical equivalencing needed when building a force field library. Then, P2N files are used to derive RESP or ESP charges embedded in force field libraries in the Tripos mol2 format. In complex cases an entire set of force field libraries or force field topology database is generated. Other features developed in R.E.D. Server include help services, a demonstration, tutorials, frequently asked questions, Jmol-based tools useful to construct PDB input files and parse R.E.D. Server outputs as well as a graphical queuing system allowing any user to check the status of R.E.D. Server jobs.

Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.

PubMed

Zhu, Shun; Travis, Sue M; Elcock, Adrian H

2013-07-09

A major current challenge for drug design efforts focused on protein kinases is the development of drug resistance caused by spontaneous mutations in the kinase catalytic domain. The ubiquity of this problem means that it would be advantageous to develop fast, effective computational methods that could be used to determine the effects of potential resistance-causing mutations before they arise in a clinical setting. With this long-term goal in mind, we have conducted a combined experimental and computational study of the thermodynamic effects of active-site mutations on a well-characterized and high-affinity interaction between a protein kinase and a small-molecule inhibitor. Specifically, we developed a fluorescence-based assay to measure the binding free energy of the small-molecule inhibitor, SB203580, to the p38α MAP kinase and used it measure the inhibitor's affinity for five different kinase mutants involving two residues (Val38 and Ala51) that contact the inhibitor in the crystal structure of the inhibitor-kinase complex. We then conducted long, explicit-solvent thermodynamic integration (TI) simulations in an attempt to reproduce the experimental relative binding affinities of the inhibitor for the five mutants; in total, a combined simulation time of 18.5 μs was obtained. Two widely used force fields - OPLS-AA/L and Amber ff99SB-ILDN - were tested in the TI simulations. Both force fields produced excellent agreement with experiment for three of the five mutants; simulations performed with the OPLS-AA/L force field, however, produced qualitatively incorrect results for the constructs that contained an A51V mutation. Interestingly, the discrepancies with the OPLS-AA/L force field could be rectified by the imposition of position restraints on the atoms of the protein backbone and the inhibitor without destroying the agreement for other mutations; the ability to reproduce experiment depended, however, upon the strength of the restraints' force constant. Imposition of position restraints in corresponding simulations that used the Amber ff99SB-ILDN force field had little effect on their ability to match experiment. Overall, the study shows that both force fields can work well for predicting the effects of active-site mutations on small molecule binding affinities and demonstrates how a direct combination of experiment and computation can be a powerful strategy for developing an understanding of protein-inhibitor interactions.

Improved tests of extra-dimensional physics and thermal quantum field theory from new Casimir force measurements

NASA Astrophysics Data System (ADS)

Decca, R. S.; Fischbach, E.; Klimchitskaya, G. L.; Krause, D. E.; López, D.; Mostepanenko, V. M.

2003-12-01

We report new constraints on extra-dimensional models and other physics beyond the standard model based on measurements of the Casimir force between two dissimilar metals for separations in the range 0.2 1.2 μm. The Casimir force between a Au-coated sphere and a Cu-coated plate of a microelectromechanical torsional oscillator was measured statically with an absolute error of 0.3 pN. In addition, the Casimir pressure between two parallel plates was determined dynamically with an absolute error of ≈0.6 mPa. Within the limits of experimental and theoretical errors, the results are in agreement with a theory that takes into account the finite conductivity and roughness of the two metals. The level of agreement between experiment and theory was then used to set limits on the predictions of extra-dimensional physics and thermal quantum field theory. It is shown that two theoretical approaches to the thermal Casimir force which predict effects linear in temperature are ruled out by these experiments. Finally, constraints on Yukawa corrections to Newton’s law of gravity are strengthened by more than an order of magnitude in the range 56 330 nm.

Magnetic domain wall tweezers: a new tool for mechanobiology studies on individual target cells.

PubMed

Monticelli, M; Conca, D V; Albisetti, E; Torti, A; Sharma, P P; Kidiyoor, G; Barozzi, S; Parazzoli, D; Ciarletta, P; Lupi, M; Petti, D; Bertacco, R

2016-08-07

In vitro tests are of fundamental importance for investigating cell mechanisms in response to mechanical stimuli or the impact of the genotype on cell mechanical properties. In particular, the application of controlled forces to activate specific bio-pathways and investigate their effects, mimicking the role of the cellular environment, is becoming a prominent approach in the emerging field of mechanobiology. Here, we present an on-chip device based on magnetic domain wall manipulators, which allows the application of finely controlled and localized forces on target living cells. In particular, we demonstrate the application of a magnetic force in the order of hundreds of pN on the membrane of HeLa cells cultured on-chip, via manipulation of 1 μm superparamagnetic beads. Such a mechanical stimulus produces a sizable local indentation of the cellular membrane of about 2 μm. Upon evaluation of the beads' position within the magnetic field originated by the domain wall, the force applied during the experiments is accurately quantified via micromagnetic simulations. The obtained value is in good agreement with that calculated by the application of an elastic model to the cellular membrane.

Forces acting between polishing tool and workpiece surface in magnetorheological finishing

NASA Astrophysics Data System (ADS)

Schinhaerl, Markus; Vogt, Christian; Geiss, Andreas; Stamp, Richard; Sperber, Peter; Smith, Lyndon; Smith, Gordon; Rascher, Rolf

2008-08-01

Magnetorheological finishing is a computer-controlled polishing technique that is used mainly in the field of high-quality optical lens production. The process is based on the use of a magnetorheological polishing fluid that is able, in a reversible manner, to change its viscosity from a liquid state to a solid state under the control of a magnetic field. This outstanding characteristic facilitates rapid control (in milliseconds) of the yield stress, and thus the pressure applied to the workpiece surface to be polished. A three-axis dynamometer was used to measure the forces acting between the magnetorheological fluid and the workpiece surface during determination of the material removal characteristic of the polishing tool (influence function). The results of a testing series using a QED Q22-X MRF polishing machine with a 50 mm wheel assembly show that the normal forces range from about 2 to 20 N. Knowledge of the forces is essential, especially when thin workpieces are to be polished and distortion becomes significant. This paper discusses, and gives examples of, the variation in the parameters experienced during a programme of experiments, and provides examples of the value of this work.

The Optical Bichromatic Force in Molecular Systems

NASA Astrophysics Data System (ADS)

Aldridge, Leland; Galica, Scott; Eyler, E. E.

2015-05-01

The optical bichromatic force has been demonstrated to be useful for slowing atomic beams much more rapidly than radiative forces. Through numerical simulations, we examine several aspects of applying the bichromatic force to molecular beams. One is the unavoidable existence of out-of-system radiative decay, requiring one or more repumping beams. We find that the average deceleration varies strongly with the repumping intensity, but when using optimal parameters, the force approaches the limiting value allowed by population statistics. Another consideration is the effect of fine and hyperfine structure. We examine a simplified multlevel model based on the B <--> X transition in calcium monofluoride. To circumvent optical pumping into coherent dark states, we include two possible schemes: (1) a skewed dc magnetic field, and (2) rapid optical polarization switching. Our results indicate that the bichromatic force remains a viable option for creating large forces in molecular beams, with a reduction in the peak force by approximately an order of magnitude compared to a two-level atom, but little effect on the velocity range over which the force is effective. We also describe our progress towards experimental tests of the bichromatic force on a molecular beam of CaF. Supported by the National Science Foundation.

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li -Chiang

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M 2(dobdc) (M-MOF-74; dobdc 4– = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The DFT-derived force fields predict the adsorption of CO 2, H 2O, and CH 4 inside these frameworks much more accurately than other common force fields. We show that these force fields can also be used for M 2(dobpdc)more » (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an extended version of MOF-74, and thus are a promising alternative to common force fields for studying materials similar to MOF-74 for carbon capture applications. Furthermore, it is anticipated that the approach can be applied to other metal–organic framework topologies to obtain force fields for different systems. We have used this force field to study the effect of contaminants such as H 2O and N 2 upon these materials’ performance for the separation of CO 2 from the emissions of natural gas reservoirs and coal-fired power plants. Specifically, mixture adsorption isotherms calculated with these DFT-derived force fields showed a significant reduction in the uptake of many gas components in the presence of even trace amounts of H 2O vapor. The extent to which the various gases are affected by the concentration of H 2O in the reservoir is quantitatively different for the different frameworks and is related to their heats of adsorption. Additionally, significant increases in CO 2 selectivities over CH 4 and N 2 are observed as the temperature of the systems is lowered.« less

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

DOE PAGES

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li -Chiang; ...

2016-05-25

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M 2(dobdc) (M-MOF-74; dobdc 4– = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The DFT-derived force fields predict the adsorption of CO 2, H 2O, and CH 4 inside these frameworks much more accurately than other common force fields. We show that these force fields can also be used for M 2(dobpdc)more » (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an extended version of MOF-74, and thus are a promising alternative to common force fields for studying materials similar to MOF-74 for carbon capture applications. Furthermore, it is anticipated that the approach can be applied to other metal–organic framework topologies to obtain force fields for different systems. We have used this force field to study the effect of contaminants such as H 2O and N 2 upon these materials’ performance for the separation of CO 2 from the emissions of natural gas reservoirs and coal-fired power plants. Specifically, mixture adsorption isotherms calculated with these DFT-derived force fields showed a significant reduction in the uptake of many gas components in the presence of even trace amounts of H 2O vapor. The extent to which the various gases are affected by the concentration of H 2O in the reservoir is quantitatively different for the different frameworks and is related to their heats of adsorption. Additionally, significant increases in CO 2 selectivities over CH 4 and N 2 are observed as the temperature of the systems is lowered.« less

Improved side-chain torsion potentials for the Amber ff99SB protein force field

PubMed Central

Lindorff-Larsen, Kresten; Piana, Stefano; Palmo, Kim; Maragakis, Paul; Klepeis, John L; Dror, Ron O; Shaw, David E

2010-01-01

Recent advances in hardware and software have enabled increasingly long molecular dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of the force fields used for such simulations and spurring efforts to refine these force fields. Recent modifications to the Amber and CHARMM protein force fields, for example, have improved the backbone torsion potentials, remedying deficiencies in earlier versions. Here, we further advance simulation accuracy by improving the amino acid side-chain torsion potentials of the Amber ff99SB force field. First, we used simulations of model alpha-helical systems to identify the four residue types whose rotamer distribution differed the most from expectations based on Protein Data Bank statistics. Second, we optimized the side-chain torsion potentials of these residues to match new, high-level quantum-mechanical calculations. Finally, we used microsecond-timescale MD simulations in explicit solvent to validate the resulting force field against a large set of experimental NMR measurements that directly probe side-chain conformations. The new force field, which we have termed Amber ff99SB-ILDN, exhibits considerably better agreement with the NMR data. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20408171

Electron diamagnetic effect in a magnetic nozzle on a helicon plasma thruster performance

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Lafleur, Trevor; Charles, Christine; Alexander, Peter; Boswell, Rod

2012-10-01

The axial force, which is called thrust sometimes, imparted from a magnetically expanding helicon plasma thruster is directly measured and the results are compared with a two-dimensional fluid theory. The force component solely transmitted to the expanding field is directly measured and identified as an axial force produced by the azimuthal current due to an electron diamagnetic drift and the radial component of the applied magnetic field. In this type of configuration, plasma diffusion in magnetic field affects a spatial profile of the plasma density and the resultant axial force onto the magnetic field. It is observed that the force component onto the magnetic field increases with an increase in the magnetic field strength, simultaneously with an increase in the plasma density downstream of the source exit, which could be due to suppression of the cross field diffusion in the magnetic nozzle.

Three-Dimensional Measurement of the Helicity-Dependent Forces on a Mie Particle.

PubMed

Liu, Lulu; Di Donato, Andrea; Ginis, Vincent; Kheifets, Simon; Amirzhan, Arman; Capasso, Federico

2018-06-01

Recently, it was shown that a Mie particle in an evanescent field ought to experience optical forces that depend on the helicity of the totally internally reflected beam. As yet, a direct measurement of such helicity-dependent forces has been elusive, as the widely differing force magnitudes in the three spatial dimensions place stringent demands on a measurement's sensitivity and range. In this study, we report the simultaneous measurement of all components of this polarization-dependent optical force by using a 3D force spectroscopy technique with femtonewton sensitivity. The vector force fields are compared quantitatively with our theoretical calculations as the polarization state of the incident light is varied and show excellent agreement. By plotting the 3D motion of the Mie particle in response to the switched force field, we offer visual evidence of the effect of spin momentum on the Poynting vector of an evanescent optical field.

Three-Dimensional Measurement of the Helicity-Dependent Forces on a Mie Particle

NASA Astrophysics Data System (ADS)

Liu, Lulu; Di Donato, Andrea; Ginis, Vincent; Kheifets, Simon; Amirzhan, Arman; Capasso, Federico

2018-06-01

Recently, it was shown that a Mie particle in an evanescent field ought to experience optical forces that depend on the helicity of the totally internally reflected beam. As yet, a direct measurement of such helicity-dependent forces has been elusive, as the widely differing force magnitudes in the three spatial dimensions place stringent demands on a measurement's sensitivity and range. In this study, we report the simultaneous measurement of all components of this polarization-dependent optical force by using a 3D force spectroscopy technique with femtonewton sensitivity. The vector force fields are compared quantitatively with our theoretical calculations as the polarization state of the incident light is varied and show excellent agreement. By plotting the 3D motion of the Mie particle in response to the switched force field, we offer visual evidence of the effect of spin momentum on the Poynting vector of an evanescent optical field.

Force fields for describing the solution-phase synthesis of shape-selective metal nanoparticles

NASA Astrophysics Data System (ADS)

Zhou, Ya; Al-Saidi, Wissam; Fichthorn, Kristen

2013-03-01

Polyvinylpyrrolidone (PVP) and polyethylene oxide (PEO) are structure-directing agents that exhibit different performance in the polyol synthesis of Ag nanostructures. The success of these structure-directing agents in selective nanostructure synthesis is often attributed to their selective binding to Ag(100) facets. We use first-principles, density-functional theory (DFT) calculations in a vacuum environment to show that PVP has a stronger preference to bind to Ag(100) than to Ag(111), whereas PEO exhibits much weaker selectivity. To understand the role of solvent in the surface-sensitive binding, we develop classical force fields to describe the interactions of the structure-directing (PVP and PEO) and solvent (ethylene glycol) molecules with various Ag substrates. We parameterize the force fields through force-and-energy matching to DFT results using simulated annealing. We validate the force fields by comparisons to DFT and experimental binding energies. Our force fields reproduce the surface-sensitive binding predicted by DFT calculations. Molecular dynamics simulations based on these force fields can be used to reveal the role of solvent, polymer chain length, and polymer concentration in the selective synthesis of Ag nanostructures.

Magnetodynamic stability of a fluid cylinder under the Lundquist force-free magnetic field

NASA Astrophysics Data System (ADS)

Radwan, Ahmed E.; Halawa, Mohamed A.

1990-04-01

The magnetodynamic (in)stability of a conducting fluid cylinder subject to the capillarity and electromagnetic forces has been developed. The cylinder is pervaded by a uniform magnetic field but embedded in the Lundquist force-free varying field that allows for flowing a current surrounding the fluid. A general eigenvalue relation is derived based on a study of the equilibrium and perturbed states. The stability criterion is discussed analytically in general terms. The surface tension is destabilizing for small axisymmetric mode and stable for all others. The principle of the exchange of stability is allowed for the present problem due to the non-uniform behavior of the force-free field. Each of the axial and transverse force-free fields separately exerts a stabilizing influence in the most dangerous mode but the combined contribution of them is strongly destabilizing. Whether the model is acted upon the electromagnetic force (with the Lundquist field) the stability restrictions or/and the capillarity force are identified. Several reported works can be recovered as limiting cases with appropriate simplifications.

What Goes Up... Gravity and Scientific Method

NASA Astrophysics Data System (ADS)

Kosso, Peter

2017-02-01

Preface; 1. Introduction; 2. Forces and fields; 3. Basic Newtonian theory; 4. Gravity before Newton; 5. Early modern astronomy; 6. Connecting physics and astronomy; 7. Connecting kinematics and dynamics; 8. Testing the Newtonian theory; 9. Challenging the Newtonian theory; 10. Geometry and equivalence; 11. The general theory of relativity; 12. Testing the general theory of relativity; 13. Using the theory to explore the universe; 14. Dark matter; 15. The structure of scientific knowledge; Glossary; Bibliography.

Dark matter and the equivalence principle

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gradwohl, Ben-Ami

1993-01-01

A survey is presented of the current understanding of dark matter invoked by astrophysical theory and cosmology. Einstein's equivalence principle asserts that local measurements cannot distinguish a system at rest in a gravitational field from one that is in uniform acceleration in empty space. Recent test-methods for the equivalence principle are presently discussed as bases for testing of dark matter scenarios involving the long-range forces between either baryonic or nonbaryonic dark matter and ordinary matter.

Performance improvement of magnetized coaxial plasma gun by magnetic circuit on a bias coil

NASA Astrophysics Data System (ADS)

Edo, Takahiro; Matsumoto, Tadafumi; Asai, Tomohiko; Kamino, Yasuhiro; Inomoto, Michiaki; Gota, Hiroshi

2016-10-01

A magnetized coaxial plasmoid accelerator has been utilized for compact torus (CT) injection to refuel into fusion reactor core plasma. Recently, CT injection experiments have been conducted on the C-2/C-2U facility at Tri Alpha Energy. In the series of experiments successful refueling, i.e. increased particle inventory of field-reversed configuration (FRC) plasma, has been observed. In order to improve the performance of CT injector and to refuel in the upgraded FRC device, called C-2W, with higher confinement magnetic field, magnetic circuit consisting of magnetic material onto a bias magnetic coil is currently being tested at Nihon University. Numerical work suggests that the optimized bias magnetic field distribution realizes the increased injection velocity because of higher conversion efficiency of Lorenz self force to kinetic energy. Details of the magnetic circuit design as well as results of the test experiment and field calculations will be presented and discussed.

Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics

DTIC Science & Technology

2016-06-23

AFRL-AFOSR-VA-TR-2016-0278 Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics Adrianus Van Duin...application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-14-1-0355 5c.  PROGRAM...Chenoweth Dec14 Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics DISTRIBUTION A: Distribution approved for

Nonlocal interactions in color perception: nonlinear processing of chromatic signals from remote inducers.

PubMed

Wachtler, T; Albright, T D; Sejnowski, T J

2001-05-01

The perceived color of an object depends on the chromaticity of its immediate background. But color appearance is also influenced by remote chromaticities. To quantify these influences, the effects of remote color fields on the appearance of a fixated 2 degrees test field were measured using a forced-choice method. Changes in the appearance of the test field were induced by chromaticity changes of the background and of 2 degrees color fields not adjacent to the test field. The appearance changes induced by the color of the background corresponded to a fraction of between 0.5 and 0.95 of the cone contrast of the background change, depending on the observer. The magnitude of induction by the background color was modulated on average by 7.6% by chromaticity changes in the remote color fields. Chromaticity changes in the remote fields had virtually no inducing effect when they occurred without a change in background color. The spatial range of these chromatic interactions extended over at least 10 degrees from the fovea. They were established within the first few hundred milliseconds after the change of background color and depended only weakly on the number of inducing fields. These results may be interpreted as reflecting rapid chromatic interactions that support robustness of color vision under changing viewing conditions.

Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.

PubMed

Saito, Minoru; Okazaki, Isao

2009-12-01

The Psi and Phi torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force-field parameters for Psi and Phi torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein-sugar and protein-inhibitor complexes. First, we extracted the Psi or Phi torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force-field components except for the Psi or Phi torsion angle. The Psi and Phi energy components extracted (hereafter called "the remaining energy components") were calculated for simple sugar models and plotted as functions of the Psi and Phi angles. The remaining energy component curves of Psi and Phi were well represented by the torsion force-field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force-field parameters and to confirm its compatibility with other force-fields, we calculated adiabatic potential curves as functions of Psi and Phi for the model glycosides by adopting the Psi and Phi force-field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Psi and Phi well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Psi and Phi force-fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force-field. (c) 2009 Wiley Periodicals, Inc.

An excerpt from an eye-tracking comparative study between Poland and Japan with the use of Force Concept Inventory

NASA Astrophysics Data System (ADS)

Rosiek, Roman; Sajka, Mirosława; Ohno, Eizo; Shimojo, Atsushi; Iwata, Michiru; Wcisło, Dariusz

2017-01-01

The paper presents the initial results of a comparative Polish-Japanese study. The research was conducted at the Department of Mathematics, Physics and Technical Science at the Pedagogical University of Cracow and at the University of Hokkaido. The participants of the study were university students of humanistic courses. The research concerns the comparison of the respondents' knowledge and understanding of the concept of force in mechanics and their ways of solving problems in the field of a basic mechanics course. A special theoretical tool was used. It was the standardized, international test diagnosing the understanding of the concept of force - the so-called "Force Concept Inventory" (FCI), in its official Polish and Japanese translations. The eye-tracking method was combined with structured interviews and discussions with all the respondents.

The effect of power-law body forces on a thermally driven flow between concentric rotating spheres

NASA Technical Reports Server (NTRS)

Macaraeg, M. G.

1986-01-01

A numerical study is conducted to determine the effect of power-law body forces on a thermally-driven axisymmetric flow field confined between concentric co-rotating spheres. This study is motivated by Spacelab geophysical fluid-flow experiments, which use an electrostatic force on a dielectric fluid to simulate gravity; this force exhibits a (1/r)sup 5 distribution. Meridional velocity is found to increase when the electrostatic body force is imposed, relative to when the body force is uniform. Correlation among flow fields with uniform, inverse-square, and inverse-quintic force fields is obtained using a modified Grashof number.

The effect of power law body forces on a thermally-driven flow between concentric rotating spheres

NASA Technical Reports Server (NTRS)

Macaraeg, M. G.

1985-01-01

A numerical study is conducted to determine the effect of power-law body forces on a thermally-driven axisymmetric flow field confined between concentric co-rotating spheres. This study is motivated by Spacelab geophysical fluid-flow experiments, which use an electrostatic force on a dielectric fluid to simulate gravity; this force exhibits a (1/r)sup 5 distribution. Meridional velocity is found to increase when the electrostatic body force is imposed, relative to when the body force is uniform. Correlation among flow fields with uniform, inverse-square, and inverse-quintic force fields is obtained using a modified Grashof number.

The Electromotive Force in Different Reference Frames

NASA Astrophysics Data System (ADS)

Adler, Charles L.

2018-05-01

The electromotive force (EMF) is the work per unit charge around a wire loop caused by a time-varying magnetic flux threading the loop. It is due to a force moving the charges around the loop. This is true whether the change in flux is due to the wire loop being stationary and the field changing in time, or the loop moving through a spatially varying field. In the first case, we say that the time-varying magnetic field induces an electric field that provides the force; in the second, we say that the force is due to the magnetic field acting on the charges in the moving loop. The theory of relativity states that both viewpoints must be equivalent, but it is sometimes difficult to harmonize them.

Protective effects of forced exercise against methylphenidate-induced anxiety, depression and cognition impairment in rat.

PubMed

Motaghinejad, Majid; Motevalian, Manijeh; Larijani, Setare Farokhi; Khajehamedi, Zohreh

2015-01-01

Methylphenidate (MPH), a neural stimulant, can cause damages to brain; the chronic neurochemical and behavioral effects of MPH remain unclear. Exercise lowers stress and anxiety and can act as non-pharmacologic neuroprotective agent. In this study protective effects of exercise in MPH-induced anxiety, depression and cognition impairment were investigated. Seventy adult male rats were divided randomly into five groups. Group 1 served as negative control, received normal saline (0.2 ml/rat) for 21 days, group 2 and 3 (as positive controls) received MPH (10 and 20 mg/kg) for 21 days. Groups 4 and 5 concurrently were treated with MPH (10 and 20 mg/kg) and forced exercise for 21 days. On day 21, Elevated Plus Maze (EPM), Open Field Test (OFT), Forced Swim Test (FST) and Tail Suspension Test (TST) were used to investigate the level of anxiety and depression in animals. In addition between 17(th) and 21(th) days, Morris Water Maze (MWM) was applied to evaluate the effect of MPH on spatial learning and memory. MPH-treated animals indicated a reflective depression and anxiety in a dose-dependent manner in FST, EPM and TST which were significantly different from the control group and also can significantly attenuate the motor activity and anxiety in OFT. Forced exercise by treadmill can attenuate MPH-induced anxiety, depression and motor activity alteration in OFT. MPH also can disturb learning and memory in MWM and forced exercise can neutralize this effect of MPH. We conclude that forced exercise can be protective in brain against MPH-induced anxiety, depression and cognition alteration.

Temperature regulation of bud-burst phenology within and among years in a young Douglas-fir (Pseudotsuga menziesii) plantation in western Washington, USA.

PubMed

Bailey, John D; Harrington, Constance A

2006-04-01

Past research has established that terminal buds of Douglas-fir (Pseudotsuga menziesii (Mirb.) Franco) seedlings from many seed sources have a chilling requirement of about 1200 h at 0-5 degrees C; once chilled, temperatures > 5 degrees C force bud burst via accumulation of heat units. We tested this sequential bud-burst model in the field to determine whether terminal buds of trees in cooler microsites, which receive less heat forcing, develop more slowly than those in warmer microsites. For three years we monitored terminal bud development in young saplings as well as soil and air temperatures on large, replicated plots in a harvest unit; plots differed in microclimate based on amount of harvest residue and shade from neighboring stands. In two of three years, trees on cooler microsites broke bud 2 to 4 days earlier than those on warmer microsites, despite receiving less heat forcing from March to May each year. A simple sequential model did not predict cooler sites having earlier bud burst nor did it correctly predict the order of bud burst across the three years. We modified the basic heat-forcing model to initialize, or reset to zero, the accumulation of heat units whenever significant freezing temperature events (> or = 3 degree-hours day(-1) < 0 degrees C) occurred; this modified model correctly predicted the sequence of bud burst across years. Soil temperature alone or in combination with air temperature did not improve our predictions of bud burst. Past models of bud burst have relied heavily on data from controlled experiments with simple temperature patterns; analysis of more variable temperature patterns from our 3-year field trial, however, indicated that simple models of bud burst are inaccurate. More complex models that incorporate chilling hours, heat forcing, photoperiod and the occurrence of freeze events in the spring may be needed to predict effects of future silvicultural treatments as well to interpret the implications of climate-change scenarios. Developing and testing new models will require data from both field and controlled-environment experiments.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Optimization of classical nonpolarizable force fields for OH(-) and H3O(+).

PubMed

Bonthuis, Douwe Jan; Mamatkulov, Shavkat I; Netz, Roland R

2016-03-14

We optimize force fields for H3O(+) and OH(-) that reproduce the experimental solvation free energies and the activities of H3O(+) Cl(-) and Na(+) OH(-) solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H3O(+) force field is 0.8 ± 0.1|e|--significantly higher than the value typically used for nonpolarizable water models and H3O(+) force fields. In contrast, the optimal partial charge on the hydrogen atom of OH(-) turns out to be zero. Standard combination rules can be used for H3O(+) Cl(-) solutions, while for Na(+) OH(-) solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.

Bespoke optical springs and passive force clamps from shaped dielectric particles

NASA Astrophysics Data System (ADS)

Simpson, S. H.; Phillips, D. B.; Carberry, D. M.; Hanna, S.

2013-09-01

By moulding optical fields, holographic optical tweezers are able to generate structured force fields with magnitudes and length scales of great utility for experiments in soft matter and biological physics. It has recently been noted that optically induced force fields are determined not only by the incident optical field, but by the shape and composition of the particles involved [Gluckstad J. Optical manipulation: sculpting the object. Nat Photonics 2011;5:7-8]. Indeed, there are desirable but simple attributes of a force field, such as orientational control, that cannot be introduced by sculpting optical fields alone. With this insight in mind, we show, theoretically, how relationships between force and displacement can be controlled by optimizing particle shapes. We exhibit a constant force optical spring, made from a tapered microrod and discuss methods by which it could be fabricated. In addition, we investigate the optical analogue of streamlining, and show how objects can be shaped so as to reduce the effects of radiation pressure, and hence switch from non-trapping to trapping regimes.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Lipid14: The Amber Lipid Force Field

PubMed Central

2015-01-01

The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The modular nature of this force field allows numerous combinations of head and tail groups to create different lipid types, enabling the easy insertion of new lipid species. The Lennard-Jones and torsion parameters of both the head and tail groups have been revised and updated partial charges calculated. The force field has been validated by simulating bilayers of six different lipid types for a total of 0.5 μs each without applying a surface tension; with favorable comparison to experiment for properties such as area per lipid, volume per lipid, bilayer thickness, NMR order parameters, scattering data, and lipid lateral diffusion. As the derivation of this force field is consistent with the AMBER development philosophy, Lipid14 is compatible with the AMBER protein, nucleic acid, carbohydrate, and small molecule force fields. PMID:24803855

Removal of microbial pathogens in a sandy gravel aquifer under forced-gradient subsurface flow conditions

NASA Astrophysics Data System (ADS)

Oudega, Thomas James; Derx, Julia; van Driezum, Inge; Cisneros, Anibal; Sommer, Regina; Kirschner, Alexander; Farnleitner, Andreas; Blaschke, Alfred Paul

2017-04-01

Subsurface media are being used around the world as a means to mitigate microbial contamination, but vary widely in their ability to remove pathogens. To help to provide accurate risk assessments of microbial contamination of groundwaters, and establish safe setback distances between receiving waters and disposal fields, this study aims to use aquifer tracer tests to evaluate the ability of subsurface media to attenuate these pathogens. The novelty of this work is the use of a variety of different tracer substances (e.g. phages, spores, microspheres, conservative tracers) together in field experiments. This will be done by means of injecting these substances under a forced gradient in a sandy gravel aquifer in Lobau, Austria. The extraction of the tracers will be monitored in a pumping well at a distrance of 50m downgradient. This will be able to provide us with insight to the characteristics of microbial transport and how the microorganisms react to the subsurface in the study site. Subsequent numerical modelling of the experiments can tell us more about quantification of subsurface processes such as attachment/detachment, inactivation and die-off of these substances. The first field experiment with conservative tracers (NaCl) has been carried out in December 2016, and subsequent tests are being planned for the next months.

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

NASA Technical Reports Server (NTRS)

Frady, Gregory P.; Duvall, Lowery D.; Fulcher, Clay W. G.; Laverde, Bruce T.; Hunt, Ronald A.

2011-01-01

A rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for a curved orthogrid panel typical of launch vehicle skin structures. Several test article configurations were produced by adding component equipment of differing weights to the flight-like vehicle panel. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was employed to describe the assumed correlation of phased input sound pressures across the energized panel. This application demonstrates the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software modules developed for the RPTF method can be easily adapted for quick replacement of the diffuse acoustic field with other pressure field models; for example a turbulent boundary layer (TBL) model suitable for vehicle ascent. Wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this type of environment. Finally, component vibration environments for design were developed from the measured and predicted responses and compared with those derived from traditional techniques such as Barrett scaling methods for unloaded and component-loaded panels.

Design, analysis and test verification of advanced encapsulation systems

NASA Technical Reports Server (NTRS)

Garcia, A., III

1984-01-01

Investigations into transparent conductive polymers were begun. Polypyrrole was electrochemically deposited, but the film characteristics were poor. A proprietary polymer material supplied by Polaroid was evaluated and showed promise as a readily processable material. A method was developed for calculating the magnitude and location of the maximum electric field for the family of solar-cell-like shapes. A method for calculating the lines of force for three dimensional electric fields was developed and applied to a geometry of interest to the photovoltaic program.

Lorentz Body Force Induced by Traveling Magnetic Fields

NASA Technical Reports Server (NTRS)

Volz, M. P.; Mazuruk, K.

2003-01-01

The Lorentz force induced by a traveling magnetic field (TMF) in a cylindrical container has been calculated. The force can be used to control flow in dectrically conducting melts and the direction of the magnetic field and resulting flow can be reversed. A TMF can be used to partially cancel flow driven by buoyancy. The penetration of the field into the cylinder decreases as the frequency increases, and there exists an optimal value of frequency for which the resulting force is a maximum. Expressions for the Lorentz force in the limiting cases of low frequency and infinite cylinder are also given and compared to the numerical calculations.

Computation of Relative Magnetic Helicity in Spherical Coordinates

NASA Astrophysics Data System (ADS)

Moraitis, Kostas; Pariat, Étienne; Savcheva, Antonia; Valori, Gherardo

2018-06-01

Magnetic helicity is a quantity of great importance in solar studies because it is conserved in ideal magnetohydrodynamics. While many methods for computing magnetic helicity in Cartesian finite volumes exist, in spherical coordinates, the natural coordinate system for solar applications, helicity is only treated approximately. We present here a method for properly computing the relative magnetic helicity in spherical geometry. The volumes considered are finite, of shell or wedge shape, and the three-dimensional magnetic field is considered to be fully known throughout the studied domain. Testing of the method with well-known, semi-analytic, force-free magnetic-field models reveals that it has excellent accuracy. Further application to a set of nonlinear force-free reconstructions of the magnetic field of solar active regions and comparison with an approximate method used in the past indicates that the proposed method can be significantly more accurate, thus making our method a promising tool in helicity studies that employ spherical geometry. Additionally, we determine and discuss the applicability range of the approximate method.

The mechanisms of the effects of magnetic fields on cells

NASA Astrophysics Data System (ADS)

Kondrachuk, A.

The evolution of organisms in conditions of the Earth magnetism results in close dependence of their functioning on the properties of the Earth magnetic field. The magnetic conditions in space flight differ from those on the Earth (e.g. much smaller values of magnetic filed) that effect various processes in living organisms. Meanwhile the mechanisms of interaction of magnetic fields with cell structures are poorly understood and systemized. The goal of the present work is to analyze and estimate the main established mechanisms of "magnetic fields - cell" interaction. Due to variety and complexity of the effects the analysis is mainly restricted to biological effects of the static magnetic field at a cellular level. 1) Magnetic induction. Static magnetic fields exert forces on moving ions in solution (e.g., electrolytes), giving rise to induced electric fields and currents. This effect may be especially important when the currents changed due to the magnetic field application are participating in some receptor functions of cells (e.g. plant cells). 2) Magneto-mechanical effect of reorientation. Uniform static magnetic fields produce torques on certain molecules with anisotropic magnetic properties, which results in their reorientation and spatial ordering. Since the structures of biological cells are magnetically and mechanically inhomogeneous, the application of a homogeneous magnetic field may cause redistribution of stresses within cells, deformation of intracellular structures, change of membrane permeability, etc. 3) Ponderomotive effects. Spatially non-uniform magnetic field exerts ponderomotive force on magnetically non-uniform cell structures. This force is proportional to the gradient of the square of magnetic field and the difference of magnetic susceptibilities of the component of the cell and its environment. 4) Biomagnetic effects. Magnetic fields can exert torques and translational forces on ferromagnetic structures, such as magnetite and ferritins presented in the cells. 5) Electronic interactions. Static magnetic fields can alter energy levels and spin orientation of electrons. Similar interactions can also occur with nuclear spins, but these are very weak compared to electron interactions. 6) Free radicals. Magnetic fields alter the spin states of the radicals, which, in turn, changes the relative probabilities of recombination and other interactions, possibly with biological consequences. 7) Non-linear effects. A number of non-linear mechanisms of magnetic effects on cells were recently proposed to explain how the cell could extract a weak magnetic signal from noise (e.g. stochastic non-linear resonance, self-tuned Hopf bifurcations). These new models need further experimental testing.

Tuskegee Airman Lee Hayes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayes, Lee

2006-08-03

Hayes, a resident of Amagansett who worked at Brookhaven Lab as a custodian from 1958 to 1966, served in an all-black bomber squadron at Tuskegee Army Air Field in Alabama. He was among 994 precedent-breaking black soldiers at Tuskegee who passed rigorous tests between 1942 and 1946 to become pilots in the then-segregated armed forces.

Tuskegee Airman Lee Hayes

ScienceCinema

Hayes, Lee

2017-12-22

Hayes, a resident of Amagansett who worked at Brookhaven Lab as a custodian from 1958 to 1966, served in an all-black bomber squadron at Tuskegee Army Air Field in Alabama. He was among 994 precedent-breaking black soldiers at Tuskegee who passed rigorous tests between 1942 and 1946 to become pilots in the then-segregated armed forces.

The Bottom Line Threatens Professional Excellence All across America. The Editor Reflects.

ERIC Educational Resources Information Center

Erb, Tom

2002-01-01

Maintains that commercial pressures for profitability threaten best practice in fields such as broadcast journalism and history publishing. Asserts that similar pressures for improved student standardized achievement test scores force educational quality to be sacrificed to the demands of the marketplace. Contends that it is time to reflect on…

Development of superconducting magnetic bearing using superconducting coil and bulk superconductor

NASA Astrophysics Data System (ADS)

Seino, H.; Nagashima, K.; Arai, Y.

2008-02-01

The authors conducted a study on superconducting magnetic bearing, which consists of superconducting rotor and stator to apply the flywheel energy-storage system for railways. In this study, high temperature bulk superconductor (HTS bulk) was combined with superconducting coils to increase the load capacity of the bearing. In the first step of the study, the thrust rolling bearing was selected for application by using liquid nitrogen cooled HTS bulk. 60mm-diameter HTS bulks and superconducting coil which generated a high gradient of magnetic field by cusp field were adopted as a rotor and a stator for superconducting magnetic bearing, respectively. The results of the static load test and the rotation test, creep of the electromagnetic forces caused by static flux penetration and AC loss due to eccentric rotation were decreased to the level without any problems in substantial use by using two HTS bulks. In the result of verification of static load capacity, levitation force (thrust load) of 8900N or more was supportable, and stable static load capacity was obtainable when weight of 460kg was levitated.

Thermodynamic properties for applications in chemical industry via classical force fields.

PubMed

Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

2012-01-01

Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

Spontaneous lateral atomic recoil force close to a photonic topological material

NASA Astrophysics Data System (ADS)

Hassani Gangaraj, S. Ali; Hanson, George W.; Antezza, Mauro; Silveirinha, Mário G.

2018-05-01

We investigate the quantum recoil force acting on an excited atom close to the surface of a nonreciprocal photonic topological insulator (PTI). The main atomic emission channel is the unidirectional surface plasmon propagating at the PTI-vacuum interface, and we show that it enables a spontaneous lateral recoil force that scales at short distances as 1 /d4 , where d is the atom-PTI separation. Remarkably, the sign of the recoil force is polarization and orientation independent, and it occurs in a translation-invariant homogeneous system in thermal equilibrium. Surprisingly, the recoil force persists for very small values of the gyration pseudovector, which, for a biased plasma, corresponds to very low cyclotron frequencies. The ultrastrong recoil force is rooted in the quasihyperbolic dispersion of the surface plasmons. We consider both an initially excited atom and a continuous pump scenario, the latter giving rise to a steady lateral force whose direction can be changed at will by simply varying the orientation of the biasing magnetic field. Our predictions may be tested in experiments with cold Rydberg atoms and superconducting qubits.

The influence of inhomogeneous magnetic field over a NdFeB guideway on levitation force of the HTS bulk maglev system

NASA Astrophysics Data System (ADS)

Zhao, Lifeng; Deng, Jiangtao; Li, Linbo; Feng, Ning; Wei, Pu; Lei, Wei; Jiang, Jing; Wang, Xiqin; Zhang, Yong; Zhao, Yong

2018-04-01

Dynamic responses of high temperature superconducting bulk to inhomogeneous magnetic field distribution of permanent magnet guideway, as well as enlarged amplitude of magnetic field obtained by partially covering the permanent magnet guideway (PMG) with iron sheets in different thickness, are investigated. Experiments show that the instantaneous levitation force increases with the increase of the variation rate of magnetic field (dB/dt). Meanwhile, inhomogeneous magnetic field from PMG causes the decay of levitation force. The decay of levitation force almost increases linearly with the increase of alternating magnetic field amplitude. It should be very important for the application of high-speed maglev system.

Effects of reaction control system jet simulation on the stability and control characteristics of a 0.015 scale space shuttle orbiter model tested in the Langley Research Center unitary plan wind tunnel

NASA Technical Reports Server (NTRS)

Daileda, J. J.; Marroquin, J.

1974-01-01

An experimental investigation was performed in the Langley Research Center Unitary Plan Wind Tunnel (Test 0A70) to obtain the detailed effects that RCS jet flow interactions with local orbiter flow field have on supersonic stability and control characteristics of the space shuttle orbiter. Six-component force data were obtained through an angle-of-attack range from 15 to 35 degrees at angles of sideslip of 0, +5, and -5 degrees. The test was conducted with yaw jet simulation at free-stream Mach numbers of 2.5 and 4.6, simulating SSV re-entry flight conditions at these Mach numbers. In addition to the basic force measurements, fuselage base pressures and pressures on the non-metric RCS pods were obtained.

U.S. Field Artillery after World War I: Modernizing the Force While Downsizing

DTIC Science & Technology

2014-06-13

weapons, and tactics. It convened several boards to assess the requirements for an effective field artillery force, studying the materiel and......weapons, and tactics. It convened several boards to assess the requirements for an effective field artillery force, studying the materiel and

The Energetics of Motivated Cognition: A Force-Field Analysis

ERIC Educational Resources Information Center

Kruglanski, Arie W.; Belanger, Jocelyn J.; Chen, Xiaoyan; Kopetz, Catalina; Pierro, Antonio; Mannetti, Lucia

2012-01-01

A force-field theory of motivated cognition is presented and applied to a broad variety of phenomena in social judgment and self-regulation. Purposeful cognitive activity is assumed to be propelled by a "driving force" and opposed by a "restraining force". "Potential" driving force represents the maximal amount of energy an individual is prepared…

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule.

PubMed

Martín Pendás, A; Hernández-Trujillo, J

2012-10-07

The Ehrenfest force is the force acting on the electrons in a molecule due to the presence of the other electrons and the nuclei. There is an associated force field in three-dimensional space that is obtained by the integration of the corresponding Hermitian quantum force operator over the spin coordinates of all of the electrons and the space coordinates of all of the electrons but one. This paper analyzes the topology induced by this vector field and its consequences for the definition of molecular structure and of an atom in a molecule. Its phase portrait reveals: that the nuclei are attractors of the Ehrenfest force, the existence of separatrices yielding a dense partitioning of three-dimensional space into disjoint regions, and field lines connecting the attractors through these separatrices. From the numerical point of view, when the Ehrenfest force field is obtained as minus the divergence of the kinetic stress tensor, the induced topology was found to be highly sensitive to choice of gaussian basis sets at long range. Even the use of large split valence and highly uncontracted basis sets can yield spurious critical points that may alter the number of attraction basins. Nevertheless, at short distances from the nuclei, in general, the partitioning of three-dimensional space with the Ehrenfest force field coincides with that induced by the gradient field of the electron density. However, exceptions are found in molecules where the electron density yields results in conflict with chemical intuition. In these cases, the molecular graphs of the Ehrenfest force field reveal the expected atomic connectivities. This discrepancy between the definition of an atom in a molecule between the two vector fields casts some doubts on the physical meaning of the integration of Ehrenfest forces over the basins of the electron density.

Bubble Dynamics, Two-Phase Flow, and Boiling Heat Transfer in Microgravity

NASA Technical Reports Server (NTRS)

Chung, Jacob N.

1996-01-01

The objective of the research is to study the feasibility of employing an external force to replace the buoyancy force in order to maintain nucleate boiling in microgravity. We have found that a bulk velocity field, an electric field and an acoustic field could each play the role of the gravity field in microgravity. Nucleate boiling could be maintained by any one of the three external force fields in space.

In Flight Evaluation of Active Inceptor Force-Feel Characteristics and Handling Qualities

NASA Technical Reports Server (NTRS)

Lusardi, Jeff A.; Blanken, Chris L.; Ott, Carl Raymond; Malpica, Carlos A.; von Gruenhagen, Wolfgang

2012-01-01

The effect of inceptor feel-system characteristics on piloted handling qualities has been a research topic of interest for many years. Most of the research efforts have focused on advanced fly-by-wire fixed-wing aircraft with only a few studies investigating the effects on rotorcraft. Consequently, only limited guidance is available on how cyclic force-feel characteristics should be set to obtain optimal handling qualities for rotorcraft. To study this effect, the U.S. Army Aeroflightdynamics Directorate working with the DLR Institute of Flight Systems in Germany under Task X of the U.S. German Memorandum of Understanding have been conducting flight test evaluations. In the U.S., five experimental test pilots have completed evaluations of two Mission Task Elements (MTEs) from ADS-33E-PRF and two command/response types for a matrix of center-stick cyclic force-feel characteristics at Moffett Field. In Germany, three experimental test Pilots have conducted initial evaluations of the two MTEs with two command/response types for a parallel matrix of side-stick cyclic force-feel characteristics at WTD-61 in Manching. The resulting data set is used to correlate the effect of changes in natural frequency and damping ratio of the cyclic inceptor on the piloted handling qualities. Existing criteria in ADS-33E and a proposed Handling Qualities Sensitivity Function that includes the effects of the cyclic force-feel characteristics are also evaluated against the data set and discussed.

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance

PubMed Central

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-01-01

Background Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Methods Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; ~10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. Results When initially exposed to a mid-stance force field (FF20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over ~50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF50% catch strides were not simply due to a large ankle impedance. Conclusion Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle during locomotion. Our data suggest that, for short duration exposure, a feedforward modification in torque output occurs during mid-stance but not during push-off. These findings are important for the design of novel rehabilitation methods, as they suggest that the ability to use resistive force fields for training may depend on targeted gait phases. PMID:19493356

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance.

PubMed

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-06-03

Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; approximately 10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. When initially exposed to a mid-stance force field (FF 20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF 20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over approximately 50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF 50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF 50% catch strides were not simply due to a large ankle impedance. Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle during locomotion. Our data suggest that, for short duration exposure, a feedforward modification in torque output occurs during mid-stance but not during push-off. These findings are important for the design of novel rehabilitation methods, as they suggest that the ability to use resistive force fields for training may depend on targeted gait phases.

Fluctuations in Student Understanding of Newton's 3rd Law

NASA Astrophysics Data System (ADS)

Clark, Jessica W.; Sayre, Eleanor C.; Franklin, Scott V.

2010-10-01

We present data from a between-student study on student response to questions on Newton's Third Law given throughout the academic year. The study, conducted at Rochester Institute of Technology, involved students from the first and third of a three-quarter sequence. Construction of a response curve reveals subtle dynamics in student learning not captured by simple pre/post testing. We find a a significant positive effect from direct instruction, peaking at the end of instruction on forces, that diminishes by the end of the quarter. Two quarters later, in physics III, a significant dip in correct response occurs when instruction changes from the vector quantities of electric forces and fields to the scalar quantity of electric potential. Student response rebounds to its initial values, however, once instruction returns to the vector-based topics involving magnetic fields.

Effects of comprehensive function of factors on retention behavior of microparticles in gravitational field-flow fractionation.

PubMed

Guo, Shuang; Qiu, Bai-Ling; Zhu, Chen-Qi; Yang, Ya-Ya Gao; Wu, Di; Liang, Qi-Hui; Han, Nan-Yin

2016-09-15

Gravitational field-flow fractionation (GrFFF) is a useful technique for separation and characterization for micrometer-sized particles. Elution behavior of micrometer-sized particles in GrFFF was researched in this study. Particles in GrFFF channel are subject to hydrodynamic lift forces (HLF), fluid inertial forces and gravity, which drive them to different velocities by carrier flow, resulting in a size-based separation. Effects of ionic strength, flow rate and viscosity as well as methanol were investigated using polystyrene latex beads as model particles. This study is devoted to experimental verification of the effect of every factor and their comprehensive function. All experiments were performed to show isolated influence of every variable factor. The orthogonal design test was used to evaluate various factors comprehensively. Results suggested that retention ratio of particles increases with increasing flow rate or the viscosity of carrier liquid by adjusting external forces acting on particles. In addition, retention ratio increases as ionic strength decreases because of decreased electrostatic repulsion between particles and channel accumulation wall. As far as methanol, there is no general trend due to the change of both density and viscosity. On the basis of orthogonal design test it was found that viscosity of carrier liquid plays a significant role in determining resolution of micrometer-sized particles in GrFFF. Copyright © 2016 Elsevier B.V. All rights reserved.

Rapid, high-temperature, field test method for evaluation of geothermal calcium carbonate scale inhibitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Asperger, R.G.

1986-09-01

A new test method is described that allows the rapid field testing of calcium carbonate scale inhibitors at 500/sup 0/F (260/sup 0/C). The method evolved from use of a full-flow test loop on a well with a mass flow rate of about 1 x 10/sup 6/ lbm/hr (126 kg/s). It is a simple, effective way to evaluate the effectiveness of inhibitors under field conditions. Five commercial formulations were chosen for field evaluation on the basis of nonflowing, laboratory screening tests at 500/sup 0/F (260/sup 0/C). Four of these formulations from different suppliers controlled calcium carbonate scale deposition as measured bymore » the test method. Two of these could dislodge recently deposited scale that had not age-hardened. Performance-profile diagrams, which were measured for these four effective inhibitors, show the concentration interrelationship between brine calcium and inhibitor concentrations at which the formulations will and will not stop scale formation in the test apparatus. With these diagrams, one formulation was chosen for testing on the full-flow brine line. The composition was tested for 6 weeks and showed a dramatic decrease in the scaling occurring at the flow-control valve. This scaling was about to force a shutdown of a major, long-term flow test being done for reservoir economic evaluations. The inhibitor stopped the scaling, and the test was performed without interruption.« less

Aerodynamic Simulation of the MARINTEK Braceless Semisubmersible Wave Tank Tests

NASA Astrophysics Data System (ADS)

Stewart, Gordon; Muskulus, Michael

2016-09-01

Model scale experiments of floating offshore wind turbines are important for both platform design for the industry as well as numerical model validation for the research community. An important consideration in the wave tank testing of offshore wind turbines are scaling effects, especially the tension between accurate scaling of both hydrodynamic and aerodynamic forces. The recent MARINTEK braceless semisubmersible wave tank experiment utilizes a novel aerodynamic force actuator to decouple the scaling of the aerodynamic forces. This actuator consists of an array of motors that pull on cables to provide aerodynamic forces that are calculated by a blade-element momentum code in real time as the experiment is conducted. This type of system has the advantage of supplying realistically scaled aerodynamic forces that include dynamic forces from platform motion, but does not provide the insights into the accuracy of the aerodynamic models that an actual model-scale rotor could provide. The modeling of this system presents an interesting challenge, as there are two ways to simulate the aerodynamics; either by using the turbulent wind fields as inputs to the aerodynamic model of the design code, or by surpassing the aerodynamic model and using the forces applied to the experimental turbine as direct inputs to the simulation. This paper investigates the best practices of modeling this type of novel aerodynamic actuator using a modified wind turbine simulation tool, and demonstrates that bypassing the dynamic aerodynamics solver of design codes can lead to erroneous results.

Radiation Forces and Torques without Stress (Tensors)

ERIC Educational Resources Information Center

Bohren, Craig F.

2011-01-01

To understand radiation forces and torques or to calculate them does not require invoking photon or electromagnetic field momentum transfer or stress tensors. According to continuum electromagnetic theory, forces and torques exerted by radiation are a consequence of electric and magnetic fields acting on charges and currents that the fields induce…

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

PubMed Central

2016-01-01

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges. PMID:28008758

Deep eutectic solvent formation: a structural view using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Mainberger, Sebastian; Kindlein, Moritz; Bezold, Franziska; Elts, Ekaterina; Minceva, Mirjana; Briesen, Heiko

2017-06-01

Deep eutectic solvents (DES) have gained a reputation as inexpensive and easy to handle ionic liquid analogues. This work employs molecular dynamics (MD) to simulate a variety of DES. The hydrogen bond acceptor (HBA) choline chloride was paired with the hydrogen bond donors (HBD) glycerol, 1,4-butanediol, and levulinic acid. Levulinic acid was also paired with the zwitterionic HBA betaine. In order to evaluate the reliability of data MD simulations can provide for DES, two force fields were compared: the Merck Molecular Force Field and the General Amber Force Field with two different sets of partial charges for the latter. The force fields were evaluated by comparing available experimental thermodynamic and transport properties against simulated values. Structural analysis was performed on the eutectic systems and compared to non-eutectic compositions. All force fields could be validated against certain experimental properties, but performance varied depending on the system and property in question. While extensive hydrogen bonding was found for all systems, details about the contribution of individual groups strongly varied among force fields. Interaction potentials revealed that HBA-HBA interactions weaken linearly with increasing HBD ratio, while HBD-HBD interactions grew disproportionally in magnitude, which might hint at the eutectic composition of a system.

Commensurability effects in the critical forces of a superconducting film with Kagomé pinning array at submatching fields

NASA Astrophysics Data System (ADS)

Vizarim, Nicolas P.; Carlone, Maicon; Verga, Lucas G.; Venegas, Pablo A.

2017-09-01

Using molecular dynamics simulations, we find the commensurability force peaks in a two-dimensional superconducting thin-film with a Kagomé pinning array. A transport force is applied in two mutually perpendicular directions, and the magnetic field is increased up to the first matching field. Usually the condition to have pronounced force peaks in systems with periodic pinning is associated to the rate between the applied magnetic field and the first matching field, it must be an integer or a rational fraction. Here, we show that another condition must be satisfied, the vortex ground state must be ordered. Our calculations show that the pinning size and strength may dramatically change the vortex ground state. Small pinning radius and high values of pinning strength may lead to disordered vortex configurations, which fade the critical force peaks. The critical forces show anisotropic behavior, but the same dependence on pinning strength and radius is observed for both driven force directions. Different to cases where the applied magnetic field is higher than the first matching field, here the depinning process begins with vortices weakly trapped on top of a pinning site and not with interstitial vortices. Our results are in good agreement with recent experimental results.

Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space.

PubMed

Liu, Zhiwei; Ensing, Bernd; Moore, Preston B

2011-02-08

The free energy surfaces (FESs) of alanine dipeptide are studied to illustrate a new strategy to assess the performance of classical molecular mechanics force field on the full range of the (ϕ-ψ) conformational space. The FES is obtained from metadynamics simulations with five commonly used force fields and from ab initio density functional theory calculations in both gas phase and aqueous solution. The FESs obtained at the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d,p) level of theory are validated by comparison with previously reported MP2 and LMP2 results as well as with experimentally obtained probability distribution between the C5-β (or β-PPII) and αR states. A quantitative assessment is made for each force field in three conformational basins, LeRI (C5-β-C7eq), LeRII (β2-αR), and LeRIII(αL-C7ax-αD) as well as three transition-state regions linking the above conformational basins. The performance of each force field is evaluated in terms of the average free energy of each region in comparison with that of the ab initio results. We quantify how well a force field FES matches the ab initio FES through the calculation of the standard deviation of a free energy difference map between the two FESs. The results indicate that the performance varies largely from region to region or from force field to force field. Although not one force field is able to outperform all others in all conformational areas, the OPLSAA/L force field gives the best performance overall, followed by OPLSAA and AMBER03. For the three top performers, the average free energies differ from the corresponding ab initio values from within the error range (<0.4 kcal/mol) to ∼1.5 kcal/mol for the low-energy regions and up to ∼2.0 kcal/mol for the transition-state regions. The strategy presented and the results obtained here should be useful for improving the parametrization of force fields targeting both accuracy in the energies of conformers and the transition-state barriers.

Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field

NASA Astrophysics Data System (ADS)

Liwo, Adam; Czaplewski, Cezary; Pillardy, Jarosław; Scheraga, Harold A.

2001-08-01

A general method to derive site-site or united-residue potentials is presented. The basic principle of the method is the separation of the degrees of freedom of a system into the primary and secondary ones. The primary degrees of freedom describe the basic features of the system, while the secondary ones are averaged over when calculating the potential of mean force, which is hereafter referred to as the restricted free energy (RFE) function. The RFE can be factored into one-, two-, and multibody terms, using the cluster-cumulant expansion of Kubo. These factors can be assigned the functional forms of the corresponding lowest-order nonzero generalized cumulants, which can, in most cases, be evaluated analytically, after making some simplifying assumptions. This procedure to derive coarse-grain force fields is very valuable when applied to multibody terms, whose functional forms are hard to deduce in another way (e.g., from structural databases). After the functional forms have been derived, they can be parametrized based on the RFE surfaces of model systems obtained from all-atom models or on the statistics derived from structural databases. The approach has been applied to our united-residue force field for proteins. Analytical expressions were derived for the multibody terms pertaining to the correlation between local and electrostatic interactions within the polypeptide backbone; these expressions correspond to up to sixth-order terms in the cumulant expansion of the RFE. These expressions were subsequently parametrized by fitting to the RFEs of selected peptide fragments, calculated with the empirical conformational energy program for peptides force field. The new multibody terms enable not only the heretofore predictable α-helical segments, but also regular β-sheets, to form as the lowest-energy structures, as assessed by test calculations on a model helical protein A, as well as a model 20-residue polypeptide (betanova); the latter was not possible without introducing these new terms.

The influence of centrifugal forces on the B field structure of an axially symmetric equilibrium magnetosphere

NASA Technical Reports Server (NTRS)

Ye, Gang; Voigt, Gerd-Hannes

1989-01-01

A model is presented of an axially symmetric pole-on magnetosphere in MHD force balance, in which both plasma thermal pressure gradients and centrifugal force are taken into account. Assuming that planetary rotation leads to differentially rotating magnetotail field lines, the deformation of magnetotail field lines under the influence of both thermal plasma pressure and centrifugal forces was calculated. Analytic solutions to the Grad-Shafranov equation are presented, which include the centrifugal force term. It is shown that the nonrotational magnetosphere with hot thermal plasma leads to a field configuration without a toroidal B(phi) component and without field-aligned Birkeland currents. The other extreme, a rapidly rotating magnetosphere with cold plasma, leads to a configuration in which plasma must be confined within a thin disk in a plane where the radial magnetic field component B(r) vanishes locally.

Particles with nonlinear electric response: Suppressing van der Waals forces by an external field.

PubMed

Soo, Heino; Dean, David S; Krüger, Matthias

2017-01-01

We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

Three-dimensional Bayesian geostatistical aquifer characterization at the Hanford 300 Area using tracer test data

NASA Astrophysics Data System (ADS)

Chen, Xingyuan; Murakami, Haruko; Hahn, Melanie S.; Hammond, Glenn E.; Rockhold, Mark L.; Zachara, John M.; Rubin, Yoram

2012-06-01

Tracer tests performed under natural or forced gradient flow conditions can provide useful information for characterizing subsurface properties, through monitoring, modeling, and interpretation of the tracer plume migration in an aquifer. Nonreactive tracer experiments were conducted at the Hanford 300 Area, along with constant-rate injection tests and electromagnetic borehole flowmeter tests. A Bayesian data assimilation technique, the method of anchored distributions (MAD) (Rubin et al., 2010), was applied to assimilate the experimental tracer test data with the other types of data and to infer the three-dimensional heterogeneous structure of the hydraulic conductivity in the saturated zone of the Hanford formation.In this study, the Bayesian prior information on the underlying random hydraulic conductivity field was obtained from previous field characterization efforts using constant-rate injection and borehole flowmeter test data. The posterior distribution of the conductivity field was obtained by further conditioning the field on the temporal moments of tracer breakthrough curves at various observation wells. MAD was implemented with the massively parallel three-dimensional flow and transport code PFLOTRAN to cope with the highly transient flow boundary conditions at the site and to meet the computational demands of MAD. A synthetic study proved that the proposed method could effectively invert tracer test data to capture the essential spatial heterogeneity of the three-dimensional hydraulic conductivity field. Application of MAD to actual field tracer data at the Hanford 300 Area demonstrates that inverting for spatial heterogeneity of hydraulic conductivity under transient flow conditions is challenging and more work is needed.

Anti-HIV drugs nevirapine and efavirenz affect anxiety-related behavior and cognitive performance in mice.

PubMed

Romão, Pedro R T; Lemos, Joelson C; Moreira, Jeverson; de Chaves, Gisele; Moretti, Morgana; Castro, Adalberto A; Andrade, Vanessa M; Boeck, Carina R; Quevedo, João; Gavioli, Elaine C

2011-01-01

Nevirapine (NVP) and efavirenz (EFV) belong to the class of anti-HIV drugs called non-nucleoside reverse transcriptase inhibitors (NNRTIs), commonly used as part of highly active antiretroviral therapy (HAART). Although the HAART is able to bring down viral load to undetectable levels and restore immune function, their prolonged use causes several adverse effects. It has been demonstrated that both NVP and EFV are able to cross the blood-brain barrier, causing important central nervous system-related side effects. Thus, this study investigated the effects of chronic administration of EFV (10 mg/kg) and NVP (3.3 mg/kg) in mice submitted to two distinct series of experiments, which aimed to evaluate: (1) the emotional behavior (elevated plus-maze, forced swimming, and open-field test) and (2) the cognitive performance (object recognition and inhibitory avoidance test) of mice. Our results demonstrated that EFV, but not NVP, reduced the exploration to open arms in the elevated plus-maze test. Neither NVP nor EFV altered mouse behavior in the forced swimming and open-field tests. Both drugs reduced the recognition index in the object recognition test, but only EFV significantly impaired the aversive memory assessed in the inhibitory avoidance test 24 h after training. In conclusion, our findings point to a genuine anxiogenic-like effect to EFV, since it reduced exploration to open arms of elevated plus-maze test without affecting spontaneous locomotion. Additionally, both drugs impaired recognition memory, while only the treatment with EFV impaired significantly aversive memory.

Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Caro, Miguel A.; Laurila, Tomi; Lopez-Acevedo, Olga

2016-12-01

We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states, as well as the effect of the chosen ideal "combinatorial" entropy of mixing, both of which have a large impact on the results. We also propose a first-order correction to the issue of kinetic energy transfer between degrees of freedom (DoF). This problem arises when the effective temperatures of translational, rotational, and vibrational DoF are not equal, either due to poor equilibration or reduced system size/time sampling, which are typical problems for ab initio MD. The new scheme enables improved convergence of the results with respect to configurational sampling, by up to one order of magnitude, for short MD runs. To ensure a meaningful assessment, we perform MD simulations of liquid mixtures of water with several other molecules of varying sizes: methanol, acetonitrile, N, N-dimethylformamide, and n-butanol. Our analysis shows that results in excellent agreement with experiment can be obtained with little computational effort for some systems. However, the ability of the 2PT method to succeed in these calculations is strongly influenced by the choice of force field, the fluidicity (hard-sphere) formalism employed to obtain the solid/gas partition, and the assumed combinatorial entropy of mixing. We tested two popular force fields, GAFF and OPLS with SPC/E water. For the mixtures studied, the GAFF force field seems to perform as a slightly better "all-around" force field when compared to OPLS+SPC/E.

Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA.

PubMed

Karakas, Esra; Taveneau, Cyntia; Bressanelli, Stéphane; Marchi, Massimo; Robert, Bruno; Abel, Stéphane

2017-01-01

In this paper, we describe the derivation and the validation of original RESP atomic partial charges for the N, N-dimethyl-dodecylamine oxide (LDAO) surfactant. These charges, designed to be fully compatible with all the AMBER force fields, are at first tested against molecular dynamics simulations of pure LDAO micelles and with a fragment of the lipid kinase PIK4A (DI) modeled with the QUARK molecular modeling server. To model the micelle, we used two distinct AMBER force fields (i.e. Amber99SB and Lipid14) and a variety of starting conditions. We find that the micelle structural properties (such as the shape, size, the LDAO headgroup hydration, and alkyl chain conformation) slightly depend on the force field but not on the starting conditions and more importantly are in good agreement with experiments and previous simulations. We also show that the Lipid14 force field should be used instead of the Amber99SB one to better reproduce the C(sp3)C(sp3)C(sp3)C(sp3) conformation in the surfactant alkyl chain. Concerning the simulations with LDAO-DI protein, we carried out different runs at two NaCl concentrations (i.e. 0 and 300 mM) to mimic, in the latter case, the experimental conditions. We notice a small dependence of the simulation results with the LDAO parameters and the salt concentration. However, we find that in the simulations, three out of four tryptophans of the DI protein are not accessible to water in agreement with our fluorescence spectroscopy experiments reported in the paper.

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

PubMed

Wu, Guosheng; Robertson, Daniel H; Brooks, Charles L; Vieth, Michal

2003-10-01

The influence of various factors on the accuracy of protein-ligand docking is examined. The factors investigated include the role of a grid representation of protein-ligand interactions, the initial ligand conformation and orientation, the sampling rate of the energy hyper-surface, and the final minimization. A representative docking method is used to study these factors, namely, CDOCKER, a molecular dynamics (MD) simulated-annealing-based algorithm. A major emphasis in these studies is to compare the relative performance and accuracy of various grid-based approximations to explicit all-atom force field calculations. In these docking studies, the protein is kept rigid while the ligands are treated as fully flexible and a final minimization step is used to refine the docked poses. A docking success rate of 74% is observed when an explicit all-atom representation of the protein (full force field) is used, while a lower accuracy of 66-76% is observed for grid-based methods. All docking experiments considered a 41-member protein-ligand validation set. A significant improvement in accuracy (76 vs. 66%) for the grid-based docking is achieved if the explicit all-atom force field is used in a final minimization step to refine the docking poses. Statistical analysis shows that even lower-accuracy grid-based energy representations can be effectively used when followed with full force field minimization. The results of these grid-based protocols are statistically indistinguishable from the detailed atomic dockings and provide up to a sixfold reduction in computation time. For the test case examined here, improving the docking accuracy did not necessarily enhance the ability to estimate binding affinities using the docked structures. Copyright 2003 Wiley Periodicals, Inc.

A detailed analysis of open-field habituation and behavioral and neurochemical antidepressant-like effects in postweaning enriched rats.

PubMed

Brenes, Juan C; Padilla, Michael; Fornaguera, Jaime

2009-01-30

Our previous work has shown that male Sprague-Dawley rats reared in social isolation, standard housing and environmental enrichment differ in their spontaneous open-field activity and in some neurobehavioral depressive-like parameters. Here, we extended this evidence by using a shorter postweaning rearing period (1 month) and including additional evaluations. First, in order to obtain a better characterization of the exploratory strategies among rearing conditions we analyzed in detail the spontaneous activity at the first minute and during the 10-min session. Second, we asked whether the changes in open-field activity were related with basal anxiety levels in the elevated plus-maze. Third, behavior in the forced-swimming test was analyzed and afterward, the tissue levels of hippocampal norepinephrine and serotonin were assessed. The possible relationship between neurotransmitters and forced-swimming behavior were explored through correlation analyses. We found that rearing conditions (i) differed on locomotor habituation and on sensory-motor exploration at the first minute and during the 10-min session without modifying the plus-maze behavior; (ii) affected differentially the grooming time, its sequential components, and the relationship between grooming and locomotor parameters; (iii) modified forced-swimming behavior and the hippocampal concentration of norepinephrine, serotonin, and its turnover; and (iv) produced different correlation patterns between both neurotransmitters and forced-swimming behaviors. Overall, environmental enrichment accelerated open-field habituation and led to behavioral and neurochemical antidepressant-like effects. In contract, isolation rearing strongly impaired habituation and simple information processing, but showed marginal effects on depressive-like behavior and on hippocampal neurochemistry. The current results suggest that differential rearing is not only a useful procedure to study behavioral plasticity or rigidity in response to early experience, but also to modeling some developmental protective or risk factors underlying depressive disorders.

Creating and field-testing diagnostic criteria for partner and child maltreatment.

PubMed

Heyman, Richard E; Smith Slep, Amy M

2006-09-01

An integrated set of diagnostic criteria for partner abuse and child abuse and neglect were developed and tested in 4 studies conducted with a branch of America's largest family maltreatment protection agency (i.e., the U.S. military's Family Advocacy Program). Maltreatment criteria then in force were found to have adequate levels of content validity, but experts' and users' feedback indicated ambiguities and poorly specified criteria that undermined reliable application. Criteria incorporating elements of the best existing civilian and military operationalizations were developed and evaluated in two field trials. The final definitions were found to support very high levels of agreement (92%) between base adjudicating committees and master reviewers. Copyright (c) 2006 APA, all rights reserved.

Simulations Meet Experiment to Reveal New Insights into DNA Intrinsic Mechanics

PubMed Central

Ben Imeddourene, Akli; Elbahnsi, Ahmad; Guéroult, Marc; Oguey, Christophe; Foloppe, Nicolas; Hartmann, Brigitte

2015-01-01

The accurate prediction of the structure and dynamics of DNA remains a major challenge in computational biology due to the dearth of precise experimental information on DNA free in solution and limitations in the DNA force-fields underpinning the simulations. A new generation of force-fields has been developed to better represent the sequence-dependent B-DNA intrinsic mechanics, in particular with respect to the BI ↔ BII backbone equilibrium, which is essential to understand the B-DNA properties. Here, the performance of MD simulations with the newly updated force-fields Parmbsc0εζOLI and CHARMM36 was tested against a large ensemble of recent NMR data collected on four DNA dodecamers involved in nucleosome positioning. We find impressive progress towards a coherent, realistic representation of B-DNA in solution, despite residual shortcomings. This improved representation allows new and deeper interpretation of the experimental observables, including regarding the behavior of facing phosphate groups in complementary dinucleotides, and their modulation by the sequence. It also provides the opportunity to extensively revisit and refine the coupling between backbone states and inter base pair parameters, which emerges as a common theme across all the complementary dinucleotides. In sum, the global agreement between simulations and experiment reveals new aspects of intrinsic DNA mechanics, a key component of DNA-protein recognition. PMID:26657165

Benchmarking all-atom simulations using hydrogen exchange

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skinner, John J.; Yu, Wookyung; Gichana, Elizabeth K.

We are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520] using long-time molecular dynamics (MD) simulations. Our results indicate that modern force fields can reproduce the energy surface near the native structure. In this paper, to test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability andmore » H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Finally and moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations.« less

PIV-based estimation of unsteady loads on a flat plate at high angle of attack using momentum equation approaches

NASA Astrophysics Data System (ADS)

Guissart, Amandine; Bernal, Luis; Dimitriadis, Gregorios; Terrapon, Vincent

2015-11-01

The direct measurement of loads with force balance can become challenging when the forces are small or when the body is moving. An alternative is the use of Particle Image Velocimetry (PIV) velocity fields to indirectly obtain the aerodynamic coefficients. This can be done by the use of control volume approaches which lead to the integration of velocities, and other fields deriving from them, on a contour surrounding the studied body and its supporting surface. This work exposes and discusses results obtained with two different methods: the direct use of the integral formulation of the Navier-Stokes equations and the so-called Noca's method. The latter is a reformulation of the integral Navier-Stokes equations in order to get rid of the pressure. Results obtained using the two methods are compared and the influence of different parameters is discussed. The methods are applied to PIV data obtained from water channel testing for the flow around a 16:1 plate. Two cases are considered: a static plate at high angle of attack and a large amplitude imposed pitching motion. Two-dimensional PIV velocity fields are used to compute the aerodynamic forces. Direct measurements of dynamic loads are also carried out in order to assess the quality of the indirectly calculated coefficients.

Benchmarking all-atom simulations using hydrogen exchange

DOE PAGES

Skinner, John J.; Yu, Wookyung; Gichana, Elizabeth K.; ...

2014-10-27

We are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520] using long-time molecular dynamics (MD) simulations. Our results indicate that modern force fields can reproduce the energy surface near the native structure. In this paper, to test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability andmore » H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Finally and moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations.« less

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics.

PubMed

Ferreira, Elisabete S C; Voroshylova, Iuliia V; Koverga, Volodymyr A; Pereira, Carlos M; Cordeiro, M Natália D S

2017-12-07

In this work we developed a new force field model (FFM) for propylene glycol (PG) based on the OPLS all-atom potential. The OPLS potential was refined using quantum chemical calculations, taking into account the densities and self-diffusion coefficients. The validation of this new FFM was carried out based on a wide range of physicochemical properties, such as density, enthalpy of vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, and shear viscosity. The molecular dynamics (MD) simulations were performed over a large range of temperatures (293.15-373.15 K). The comparison with other force field models, such as OPLS, CHARMM27, and GAFF, revealed a large improvement of the results, allowing a better agreement with experimental data. Specific structural properties (radial distribution functions, hydrogen bonding and spatial distribution functions) were then analyzed in order to support the adequacy of the proposed FFM. Pure propylene glycol forms a continuous phase, displaying no microstructures. It is shown that the developed FFM gives rise to suitable results not only for pure propylene glycol but also for mixtures by testing its behavior for a 50 mol % aqueous propylene glycol solution. Furthermore, it is demonstrated that the addition of water to the PG phase produces a homogeneous solution and that the hydration interactions prevail over the propylene glycol self-association interactions.

A Lorentz force actuated magnetic field sensor with capacitive read-out

NASA Astrophysics Data System (ADS)

Stifter, M.; Steiner, H.; Kainz, A.; Keplinger, F.; Hortschitz, W.; Sauter, T.

2013-05-01

We present a novel design of a resonant magnetic field sensor with capacitive read-out permitting wafer level production. The device consists of a single-crystal silicon cantilever manufactured from the device layer of an SOI wafer. Cantilevers represent a very simple structure with respect to manufacturing and function. On the top of the structure, a gold lead carries AC currents that generate alternating Lorentz forces in an external magnetic field. The free end oscillation of the actuated cantilever depends on the eigenfrequencies of the structure. Particularly, the specific design of a U-shaped structure provides a larger force-to-stiffness-ratio than standard cantilevers. The electrodes for detecting cantilever deflections are separately fabricated on a Pyrex glass-wafer. They form the counterpart to the lead on the freely vibrating planar structure. Both wafers are mounted on top of each other. A custom SU-8 bonding process on wafer level creates a gap which defines the equilibrium distance between sensing electrodes and the vibrating structure. Additionally to the capacitive read-out, the cantilever oscillation was simultaneously measured with laser Doppler vibrometry through proper windows in the SOI handle wafer. Advantages and disadvantages of the asynchronous capacitive measurement configuration are discussed quantitatively and presented by a comprehensive experimental characterization of the device under test.

Ponderomotive Force in the Presence of Electric Fields

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E. N.

2013-01-01

This paper presents averaged equations of particle motion in an electromagnetic wave of arbitrary frequency with its wave vector directed along the ambient magnetic field. The particle is also subjected to an E cross B drift and a background electric field slowly changing in space and acting along the magnetic field line. The fields, wave amplitude, and the wave vector depend on the coordinate along the magnetic field line. The derivations of the ponderomotive forces are done by assuming that the drift velocity in the ambient magnetic field is comparable to the particle velocity. Such a scenario leads to new ponderomotive forces, dependent on the wave magnetic field intensity, and, as a result, to the additional energy exchange between the wave and the plasma particles. It is found that the parallel electric field can lead to the change of the particle-wave energy exchange rate comparable to that produced by the previously discussed ponderomotive forces.

A Guide to the Computerized Medical Data Resources of the Naval Health Research Center.

DTIC Science & Technology

1987-04-09

Selection Test Score o Mental group o Education certificate o SCREEN Score The GCT Score is designed to measure ability to understand verbal relationships...available on some members before that date. For female members this field will contain Armed Forces Women’s Selection Test Scores. Norms provided for 16...the Board are recorded in this file. Finally, disposition by the Board is indicated. Physical Evaluation Board File. Selected data elements in the

In Situ Biological Treatment Test at Kelly Air Force Base. Volume 2. Field Test Results and Cost Model.

DTIC Science & Technology

1987-07-01

degradation of organic contaminants. In situ treatment affects contaminants sorbed to soil as well as dissolved in groundwater. It is potentially ...indigenous soil micro - organisms to multiply and degrade the waste material. Exxon’s Baytown refinery has been disposing of oily wastes by land farming...Group (ERG). Chemical analyses performed on soil samples included priority pollutant volatile and metal compounds, total hydrocarbons (alkanes), oil and

Full-field modal analysis during base motion excitation using high-speed 3D digital image correlation

NASA Astrophysics Data System (ADS)

Molina-Viedma, Ángel J.; López-Alba, Elías; Felipe-Sesé, Luis; Díaz, Francisco A.

2017-10-01

In recent years, many efforts have been made to exploit full-field measurement optical techniques for modal identification. Three-dimensional digital image correlation using high-speed cameras has been extensively employed for this purpose. Modal identification algorithms are applied to process the frequency response functions (FRF), which relate the displacement response of the structure to the excitation force. However, one of the most common tests for modal analysis involves the base motion excitation of a structural element instead of force excitation. In this case, the relationship between response and excitation is typically based on displacements, which are known as transmissibility functions. In this study, a methodology for experimental modal analysis using high-speed 3D digital image correlation and base motion excitation tests is proposed. In particular, a cantilever beam was excited from its base with a random signal, using a clamped edge join. Full-field transmissibility functions were obtained through the beam and converted into FRF for proper identification, considering a single degree-of-freedom theoretical conversion. Subsequently, modal identification was performed using a circle-fit approach. The proposed methodology facilitates the management of the typically large amounts of data points involved in the DIC measurement during modal identification. Moreover, it was possible to determine the natural frequencies, damping ratios and full-field mode shapes without requiring any additional tests. Finally, the results were experimentally validated by comparing them with those obtained by employing traditional accelerometers, analytical models and finite element method analyses. The comparison was performed by using the quantitative indicator modal assurance criterion. The results showed a high level of correspondence, consolidating the proposed experimental methodology.

Three-Dimensional Bayesian Geostatistical Aquifer Characterization at the Hanford 300 Area using Tracer Test Data

NASA Astrophysics Data System (ADS)

Chen, X.; Murakami, H.; Hahn, M. S.; Hammond, G. E.; Rockhold, M. L.; Rubin, Y.

2010-12-01

Tracer testing under natural or forced gradient flow provides useful information for characterizing subsurface properties, by monitoring and modeling the tracer plume migration in a heterogeneous aquifer. At the Hanford 300 Area, non-reactive tracer experiments, in addition to constant-rate injection tests and electromagnetic borehole flowmeter (EBF) profiling, were conducted to characterize the heterogeneous hydraulic conductivity field. A Bayesian data assimilation technique, method of anchored distributions (MAD), is applied to assimilate the experimental tracer test data and to infer the three-dimensional heterogeneous structure of the hydraulic conductivity in the saturated zone of the Hanford formation. In this study, the prior information of the underlying random hydraulic conductivity field was obtained from previous field characterization efforts using the constant-rate injection tests and the EBF data. The posterior distribution of the random field is obtained by further conditioning the field on the temporal moments of tracer breakthrough curves at various observation wells. The parallel three-dimensional flow and transport code PFLOTRAN is implemented to cope with the highly transient flow boundary conditions at the site and to meet the computational demand of the proposed method. The validation results show that the field conditioned on the tracer test data better reproduces the tracer transport behavior compared to the field characterized previously without the tracer test data. A synthetic study proves that the proposed method can effectively assimilate tracer test data to capture the essential spatial heterogeneity of the three-dimensional hydraulic conductivity field. These characterization results will improve conceptual models developed for the site, including reactive transport models. The study successfully demonstrates the capability of MAD to assimilate multi-scale multi-type field data within a consistent Bayesian framework. The MAD framework can potentially be applied to combine geophysical data with other types of data in site characterization.

Transport and attenuation of carboxylate-modified latex microspheres in fractured rock laboratory and field tracer tests

USGS Publications Warehouse

Becker, M.W.; Reimus, P.W.; Vilks, P.

1999-01-01

Understanding colloid transport in ground water is essential to assessing the migration of colloid-size contaminants, the facilitation of dissolved contaminant transport by colloids, in situ bioremediation, and the health risks of pathogen contamination in drinking water wells. Much has been learned through laboratory and field-scale colloid tracer tests, but progress has been hampered by a lack of consistent tracer testing methodology at different scales and fluid velocities. This paper presents laboratory and field tracer tests in fractured rock that use the same type of colloid tracer over an almost three orders-of-magnitude range in scale and fluid velocity. Fluorescently-dyed carboxylate-modified latex (CML) microspheres (0.19 to 0.98 ??m diameter) were used as tracers in (1) a naturally fractured tuff sample, (2) a large block of naturally fractured granite, (3) a fractured granite field site, and (4) another fractured granite/schist field site. In all cases, the mean transport time of the microspheres was shorter than the solutes, regardless of detection limit. In all but the smallest scale test, only a fraction of the injected microsphere mass was recovered, with the smaller microspheres being recovered to a greater extent than the larger microspheres. Using existing theory, we hypothesize that the observed microsphere early arrival was due to volume exclusion and attenuation was due to aggregation and/or settling during transport. In most tests, microspheres were detected using flow cytometry, which proved to be an excellent method of analysis. CML microspheres appear to be useful tracers for fractured rock in forced gradient and short-term natural gradient tests, but longer residence times may result in small microsphere recoveries.Understanding colloid transport in ground water is essential to assessing the migration of colloid-size contaminants, the facilitation of dissolved contaminant transport by colloids, in situ bioremediation, and the health risks of pathogen contamination in drinking water wells. Much has been learned through laboratory and field-scale colloid tracer tests, but progress has been hampered by a lack of consistent tracer testing methodology at different scales and fluid velocities. This paper presents laboratory and field tracer tests in fractured rock that use the same type of colloid tracer over an almost three orders-of-magnitude range in scale and fluid velocity. Fluorescently-dyed carboxylate-modified latex (CML) microspheres (0.19 to 0.98 ??m diameter) were used as tracers in (1) a naturally fractured tuff sample, (2) a large block of naturally fractured granite, (3) a fractured granite field site, and (4) another fractured granite/schist field site. In all cases, the mean transport time of the microspheres was shorter than the solutes, regardless of detection limit. In all but the smallest scale test, only a fraction of the injected microsphere mass was recovered, with the smaller microspheres being recovered to a greater extent than the larger microspheres. Using existing theory, we hypothesize that the observed microsphere early arrival was due to volume exclusion and attenuation was due to aggregation and/or settling during transport. In most tests, microspheres were detected using flow cytometry, which proved to be an excellent method of analysis. CML microspheres appear to be useful tracers for fractured rock in forced gradient and short-term natural gradient tests, but longer residence times may result in small microsphere recoveries.

Evaluation of a vortex-based subgrid stress model using DNS databases

NASA Technical Reports Server (NTRS)

Misra, Ashish; Lund, Thomas S.

1996-01-01

The performance of a SubGrid Stress (SGS) model for Large-Eddy Simulation (LES) developed by Misra k Pullin (1996) is studied for forced and decaying isotropic turbulence on a 32(exp 3) grid. The physical viability of the model assumptions are tested using DNS databases. The results from LES of forced turbulence at Taylor Reynolds number R(sub (lambda)) approximately equals 90 are compared with filtered DNS fields. Probability density functions (pdfs) of the subgrid energy transfer, total dissipation, and the stretch of the subgrid vorticity by the resolved velocity-gradient tensor show reasonable agreement with the DNS data. The model is also tested in LES of decaying isotropic turbulence where it correctly predicts the decay rate and energy spectra measured by Comte-Bellot & Corrsin (1971).

Evaluation of acute toxicity, sedative and analgesic effects of Taverniera glabra methanolic extract on mice.

PubMed

Marvi, -; Iqbal, Javeid; Muhammad, Shafi; Ahmad, Mansoor

2016-11-01

Present study was conducted on crude methanolic extract of stem and root of Taverniera glabra. In Pakistan T. glabra is found in the region of Balochistan only. T. glabra has numerous therapeutic uses in traditional medicine and it is also used for the pain relief. Current study was carried out to evaluate acute toxicity, analgesic and CNS depressant activity of the plant. Acute toxicity was carried out by oral administration of the T. glabra extract from 250 to 2000mg/kg oral dose. Analgesic activity was carried out by acetic acid induced writhing test and formalin test. Central Nervous System (CNS) depressant activity was carried out by exploratory activities (open field activity, cage crossing activity, rearing test) and forced swimming test. Oral administration of the methanolic extract of T. glabra was nontoxic at the dose of 1500mg/kg in the acute toxicity test. Exploratory behavior of mice treated with the methanolic extract of T. glabra showed sedative effects (P<0.05) in open field, cage crossing, traction and rearing test, particularly at the dose of 500mg as compared with standard drug Diazepam. In forced swimming test, mobility time was significantly (P<0.05) increased at 500mg/kg oral dose, and results were significant as compared with control. Methanolic extract of T. glabra produced significant (P<0.05) analgesic effects at the dose of 500mg/kg in the acetic acid induced writhing test and the formalin test. In conclusion, results show that the crude methanolic extract of T. glabra possess sedative as well as potent analgesic effects. Present pharmacological studies are the first ever studies conducted on the methanolic extract of T. glabra.

Error analysis regarding the calculation of nonlinear force-free field

NASA Astrophysics Data System (ADS)

Liu, S.; Zhang, H. Q.; Su, J. T.

2012-02-01

Magnetic field extrapolation is an alternative method to study chromospheric and coronal magnetic fields. In this paper, two semi-analytical solutions of force-free fields (Low and Lou in Astrophys. J. 352:343, 1990) have been used to study the errors of nonlinear force-free (NLFF) fields based on force-free factor α. Three NLFF fields are extrapolated by approximate vertical integration (AVI) Song et al. (Astrophys. J. 649:1084, 2006), boundary integral equation (BIE) Yan and Sakurai (Sol. Phys. 195:89, 2000) and optimization (Opt.) Wiegelmann (Sol. Phys. 219:87, 2004) methods. Compared with the first semi-analytical field, it is found that the mean values of absolute relative standard deviations (RSD) of α along field lines are about 0.96-1.19, 0.63-1.07 and 0.43-0.72 for AVI, BIE and Opt. fields, respectively. While for the second semi-analytical field, they are about 0.80-1.02, 0.67-1.34 and 0.33-0.55 for AVI, BIE and Opt. fields, respectively. As for the analytical field, the calculation error of <| RSD|> is about 0.1˜0.2. It is also found that RSD does not apparently depend on the length of field line. These provide the basic estimation on the deviation of extrapolated field obtained by proposed methods from the real force-free field.

Comparative study of generalized born models: Born radii and peptide folding.

PubMed

Zhu, Jiang; Alexov, Emil; Honig, Barry

2005-02-24

In this study, we have implemented four analytical generalized Born (GB) models and investigated their performance in conjunction with the GROMOS96 force field. The four models include that of Still and co-workers, the HCT model of Cramer, Truhlar, and co-workers, a modified form of the AGB model of Levy and co-workers, and the GBMV2 model of Brooks and co-workers. The models were coded independently and implemented in the GROMOS software package and in TINKER. They were compared in terms of their ability to reproduce the results of Poisson-Boltzmann (PB) calculations and in their performance in the ab initio peptide folding of two peptides, one that forms a beta-hairpin in solution and one that forms an alpha-helix. In agreement with previous work, the GBMV2 model is most successful in reproducing PB results while the other models tend to underestimate the effective Born radii of buried atoms. In contrast, stochastic dynamics simulations on the folding of the two peptides, the C-terminus beta-hairpin of the B1 domain of protein G and the alanine-based alpha-helical peptide 3K(I), suggest that the simpler GB models are more effective in sampling conformational space. Indeed, the Still model used in conjunction with the GROMOS96 force field is able to fold the hairpin peptide to a native-like structure without the benefit of enhanced sampling techniques. This is due in part to the properties of the united-atom GROMOS96 force field which appears to be more flexible, and hence to sample more efficiently, than force fields such as OPLSAA. Our results suggest a general strategy which involves using different combinations of force fields and solvent models in different applications, for example, using GROMOS96 and a simple GB model in sampling and OPLSAA and a more accurate GB model in refinement. The fact that various methods have been implemented in a unified way should facilitate the testing and subsequent use of different methods to evaluate conformational free energies in different applications. Our results also bear on some general issues involved in peptide folding and structure prediction which are addressed in the Discussion.

CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides

PubMed Central

Jana, Madhurima; MacKerell, Alexander D.

2015-01-01

An empirical all-atom CHARMM polarizable force filed for aldopentofuranoses and methyl-aldopentofuranosides based on the classical Drude oscillator is presented. A single electrostatic model is developed for eight different diastereoisomers of aldopentofuranoses by optimizing the existing electrostatic and bonded parameters as transferred from ethers, alcohols and hexopyranoses to reproduce quantum mechanical (QM) dipole moments, furanose-water interaction energies and conformational energies. Optimization of selected electrostatic and dihedral parameters was performed to generate a model for methyl-aldopentofuranosides. Accuracy of the model was tested by reproducing experimental data for crystal intramolecular geometries and lattice unit cell parameters, aqueous phase densities, and ring pucker and exocyclic rotamer populations as obtained from NMR experiments. In most cases the model is found to reproduce both QM data and experimental observables in an excellent manner, while for the remainder the level of agreement is in the satisfactory regimen. In aqueous phase simulations the monosaccharides have significantly enhanced dipoles as compared to the gas phase. The final model from this study is transferrable for future studies on carbohydrates and can be used with the existing CHARMM Drude polarizable force field for biomolecules. PMID:26018564

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hölzl, Christoph; Horinek, Dominik, E-mail: dominik.horinek@ur.de; Kibies, Patrick

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures – while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatmentmore » of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute’s response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.« less

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

PubMed

Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M

2016-04-14

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures--while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.

KSC-2009-4847

NASA Image and Video Library

2009-08-18

VANDENBERG AIR FORCE BASE, Calif. -- At Vandenberg Air Force Base's Astrotech processing facility in California, a technician working on NASA's Wide-field Infrared Survey Explorer, or WISE, spacecraft uses a dead blow hammer to seat the clampband on the test payload attach fitting to complete the mating with the conical adapter. The satellite will survey the entire sky at infrared wavelengths, creating a cosmic clearinghouse of hundreds of millions of objects, which will be catalogued, providing a vast storehouse of knowledge about the solar system, the Milky Way, and the universe. Launch is scheduled no earlier than Dec. 7. Photo credit: NASA/Doug Kolkow

Relationship of scattering phase shifts to special radiation force conditions for spheres in axisymmetric wave-fields.

PubMed

Marston, Philip L; Zhang, Likun

2017-05-01

When investigating the radiation forces on spheres in complicated wave-fields, the interpretation of analytical results can be simplified by retaining the s-function notation and associated phase shifts imported into acoustics from quantum scattering theory. For situations in which dissipation is negligible, as taken to be the case in the present investigation, there is an additional simplification in that partial-wave phase shifts become real numbers that vanish when the partial-wave index becomes large and when the wave-number-sphere-radius product vanishes. By restricting attention to monopole and dipole phase shifts, transitions in the axial radiation force for axisymmetric wave-fields are found to be related to wave-field parameters for traveling and standing Bessel wave-fields by considering the ratio of the phase shifts. For traveling waves, the special force conditions concern negative forces while for standing waves, the special force conditions concern vanishing radiation forces. An intermediate step involves considering the functional dependence on phase shifts. An appendix gives an approximation for zero-force plane standing wave conditions. Connections with early investigations of acoustic levitation are mentioned and some complications associated with viscosity are briefly noted.

Chronic treatment with fluoxetine and sertraline prevents forced swimming test-induced hypercontractility of rat detrusor muscle.

PubMed

Bilge, Sirri; Bozkurt, Ayhan; Bas, Duygu B; Aksoz, Elif; Savli, Evren; Ilkaya, Fatih; Kesim, Yuksel

2008-01-01

Serotonin (5-hydroxytryptamine, 5-HT) reuptake inhibitors represent important targets for the development of new treatments for detrusor overactivity and urinary incontinence. The present study was undertaken to investigate the effects of the forced swimming test (FST) on the contractile response of isolated rat detrusor muscle and to examine the effects of in vivo treatments of fluoxetine and sertraline on altered detrusor muscle contractility. Fluoxetine (20 mg/kg ip) and sertraline (10 mg/kg ip) were administered once a day for 14 days. Rats were exposed to the FST on the 15th day. After the test, detrusor muscles were removed and placed in organ baths, and the contraction responses induced by carbachol, potassium chloride (KCl) and electrical field stimulation (EFS) were recorded. The contractile responses of detrusor muscle strips to carbachol and electrical field stimulation were found to be increased at all carbachol doses and frequencies, respectively. FST also increased the contractile responses to KCl, which is used to test the differences in postreceptor-mediated contractions. The hypercontractile responses of detrusor strips to carbachol, EFS and KCl were abolished by treatment with both fluoxetine and sertraline. These treatments also decreased the immobility duration in the FST consistent with an antidepressant-like effect in this test. The results of this study provide the first evidence that FST increases contractility of the rat detrusor muscle, and this hypercontractility was abolished by chronic treatments of fluoxetine and sertraline at antidepressant doses by decreasing the postreceptor-mediated events.

Pathfinder

NASA Image and Video Library

2001-07-01

This photograph shows two Marshall Space Flight Center (MSFC) engineers, Mark Vaccaro (left) and Ken Welzyn, testing electrodynamic tethers in the MSFC Tether Winding and Spark Testing Facility. For 4 years, MSFC and industry partners have been developing the Propulsive Small Expendable Deployer System experiment, called ProSEDS. ProSEDS will test electrodynamic tether propulsion technology. Electrodynamic tethers are long, thin wires that collect electrical current when passing through a magnetic field. The tether works as a thruster as a magnetic field exerts a force on a current-carrying wire. Since electrodynamic tethers require no propellant, they could substantially reduce the weight of the spacecraft and provide a cost-effective method of reboosting spacecraft. The initial flight of ProSEDS is scheduled to fly aboard an Air Force Delta II rocket in the summer of 2002. In orbit, ProSEDS will deploy from a Delta II second stage. It will be a 3.1-mile (5 kilometer) long, ultrathin base-wire tether cornected with a 6.2-mile (10 kilometer) long non-conducting tether. This photograph shows Less Johnson, a scientist at MSFC, inspecting the nonconducting part of a tether as it exits a deployer similar to the one to be used in the ProSEDS experiment. The ProSEDS experiment is managed by the Space Transportation Directorate at MSFC.

Neurobehavioral and Antioxidant Effects of Ethanolic Extract of Yellow Propolis

PubMed Central

da Silveira, Cinthia Cristina Sousa de Menezes; Fernandes, Luanna Melo Pereira; Silva, Mallone Lopes; Luz, Diandra Araújo; Gomes, Antônio Rafael Quadros; Machado, Christiane Schineider; de Lira, Tatiana Onofre; Ferreira, Antonio Gilberto

2016-01-01

Propolis is a resin produced by bees from raw material collected from plants, salivary secretions, and beeswax. New therapeutic properties for the Central Nervous System have emerged. We explored the neurobehavioral and antioxidant effects of an ethanolic extract of yellow propolis (EEYP) rich in triterpenoids, primarily lupeol and β-amyrin. Male Wistar rats, 3 months old, were intraperitoneally treated with Tween 5% (control), EEYP (1, 3, 10, and 30 mg/kg), or diazepam, fluoxetine, and caffeine (positive controls) 30 min before the assays. Animals were submitted to open field, elevated plus maze, forced swimming, and inhibitory avoidance tests. After behavioral tasks, blood samples were collected through intracardiac pathway, to evaluate the oxidative balance. The results obtained in the open field and in the elevated plus maze assay showed spontaneous locomotion preserved and anxiolytic-like activity. In the forced swimming test, EEYP demonstrated antidepressant-like activity. In the inhibitory avoidance test, EEYP showed mnemonic activity at 30 mg/kg. In the evaluation of oxidative biochemistry, the extract reduced the production of nitric oxide and malondialdehyde without changing level of total antioxidant, catalase, and superoxide dismutase, induced by behavioral stress. Our results highlight that EEYP emerges as a promising anxiolytic, antidepressant, mnemonic, and antioxidant natural product. PMID:27822336

Measurements of the force fields within an acoustic standing wave using holographic optical tweezers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bassindale, P. G.; Drinkwater, B. W.; Phillips, D. B.

2014-04-21

Direct measurement of the forces experienced by micro-spheres in an acoustic standing wave device have been obtained using calibrated optical traps generated with holographic optical tweezers. A micro-sphere, which is optically trapped in three dimensions, can be moved through the acoustic device to measure forces acting upon it. When the micro-sphere is subjected to acoustic forces, it's equilibrium position is displaced to a position where the acoustic forces and optical forces are balanced. Once the optical trapping stiffness has been calibrated, observation of this displacement enables a direct measurement of the forces acting upon the micro-sphere. The measured forces aremore » separated into a spatially oscillating component, attributed to the acoustic radiation force, and a constant force, attributed to fluid streaming. As the drive conditions of the acoustic device were varied, oscillating forces (>2.5 pN{sub pp}) and streaming forces (<0.2 pN) were measured. A 5 μm silica micro-sphere was used to characterise a 6.8 MHz standing wave, λ = 220 μm, to a spatial resolution limited by the uncertainty in the positioning of the micro-sphere (here to within 2 nm) and with a force resolution on the order of 10 fN. The results have application in the design and testing of acoustic manipulation devices.« less

Nonlinear Force-free Coronal Magnetic Stereoscopy

NASA Astrophysics Data System (ADS)

Chifu, Iulia; Wiegelmann, Thomas; Inhester, Bernd

2017-03-01

Insights into the 3D structure of the solar coronal magnetic field have been obtained in the past by two completely different approaches. The first approach are nonlinear force-free field (NLFFF) extrapolations, which use photospheric vector magnetograms as boundary condition. The second approach uses stereoscopy of coronal magnetic loops observed in EUV coronal images from different vantage points. Both approaches have their strengths and weaknesses. Extrapolation methods are sensitive to noise and inconsistencies in the boundary data, and the accuracy of stereoscopy is affected by the ability of identifying the same structure in different images and by the separation angle between the view directions. As a consequence, for the same observational data, the 3D coronal magnetic fields computed with the two methods do not necessarily coincide. In an earlier work (Paper I) we extended our NLFFF optimization code by including stereoscopic constrains. The method was successfully tested with synthetic data, and within this work, we apply the newly developed code to a combined data set from SDO/HMI, SDO/AIA, and the two STEREO spacecraft. The extended method (called S-NLFFF) contains an additional term that monitors and minimizes the angle between the local magnetic field direction and the orientation of the 3D coronal loops reconstructed by stereoscopy. We find that when we prescribe the shape of the 3D stereoscopically reconstructed loops, the S-NLFFF method leads to a much better agreement between the modeled field and the stereoscopically reconstructed loops. We also find an appreciable decrease by a factor of two in the angle between the current and the magnetic field. This indicates the improved quality of the force-free solution obtained by S-NLFFF.

77 FR 14006 - Record of Decision for the Military Housing Privatization Initiative Hurlburt Field and Eglin Air...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-08

... DEPARTMENT OF DEFENSE Department of the Air Force Record of Decision for the Military Housing Privatization Initiative Hurlburt Field and Eglin Air Force Base, Florida, Final Environmental Impact Statement... Field and Eglin Air Force Base, Florida, Final Environmental Impact Statement (FEIS). The MHPI ROD...

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Magnetic field exposure stiffens regenerating plant protoplast cell walls.

PubMed

Haneda, Toshihiko; Fujimura, Yuu; Iino, Masaaki

2006-02-01

Single suspension-cultured plant cells (Catharanthus roseus) and their protoplasts were anchored to a glass plate and exposed to a magnetic field of 302 +/- 8 mT for several hours. Compression forces required to produce constant cell deformation were measured parallel to the magnetic field by means of a cantilever-type force sensor. Exposure of intact cells to the magnetic field did not result in any changes within experimental error, while exposure of regenerating protoplasts significantly increased the measured forces and stiffened regenerating protoplasts. The diameters of intact cells or regenerating protoplasts were not changed after exposure to the magnetic field. Measured forces for regenerating protoplasts with and without exposure to the magnetic field increased linearly with incubation time, with these forces being divided into components based on the elasticity of synthesized cell walls and cytoplasm. Cell wall synthesis was also measured using a cell wall-specific fluorescent dye, and no changes were noted after exposure to the magnetic field. Analysis suggested that exposure to the magnetic field roughly tripled the Young's modulus of the newly synthesized cell wall without any lag.

Structural learning in feedforward and feedback control.

PubMed

Yousif, Nada; Diedrichsen, Jörn

2012-11-01

For smooth and efficient motor control, the brain needs to make fast corrections during the movement to resist possible perturbations. It also needs to adapt subsequent movements to improve future performance. It is important that both feedback corrections and feedforward adaptation need to be made based on noisy and often ambiguous sensory data. Therefore, the initial response of the motor system, both for online corrections and adaptive responses, is guided by prior assumptions about the likely structure of perturbations. In the context of correcting and adapting movements perturbed by a force field, we asked whether these priors are hard wired or whether they can be modified through repeated exposure to differently shaped force fields. We found that both feedback corrections to unexpected perturbations and feedforward adaptation to a new force field changed, such that they were appropriate to counteract the type of force field that participants had experienced previously. We then investigated whether these changes were driven by a common mechanism or by two separate mechanisms. Participants experienced force fields that were either temporally consistent, causing sustained adaptation, or temporally inconsistent, causing little overall adaptation. We found that the consistent force fields modified both feedback and feedforward responses. In contrast, the inconsistent force field modified the temporal shape of feedback corrections but not of the feedforward adaptive response. These results indicate that responses to force perturbations can be modified in a structural manner and that these modifications are at least partly dissociable for feedback and feedforward control.

Structural learning in feedforward and feedback control

PubMed Central

Diedrichsen, Jörn

2012-01-01

For smooth and efficient motor control, the brain needs to make fast corrections during the movement to resist possible perturbations. It also needs to adapt subsequent movements to improve future performance. It is important that both feedback corrections and feedforward adaptation need to be made based on noisy and often ambiguous sensory data. Therefore, the initial response of the motor system, both for online corrections and adaptive responses, is guided by prior assumptions about the likely structure of perturbations. In the context of correcting and adapting movements perturbed by a force field, we asked whether these priors are hard wired or whether they can be modified through repeated exposure to differently shaped force fields. We found that both feedback corrections to unexpected perturbations and feedforward adaptation to a new force field changed, such that they were appropriate to counteract the type of force field that participants had experienced previously. We then investigated whether these changes were driven by a common mechanism or by two separate mechanisms. Participants experienced force fields that were either temporally consistent, causing sustained adaptation, or temporally inconsistent, causing little overall adaptation. We found that the consistent force fields modified both feedback and feedforward responses. In contrast, the inconsistent force field modified the temporal shape of feedback corrections but not of the feedforward adaptive response. These results indicate that responses to force perturbations can be modified in a structural manner and that these modifications are at least partly dissociable for feedback and feedforward control. PMID:22896725

Revisiting the blocking force test on ferroelectric ceramics using high energy x-ray diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daniel, L., E-mail: laurent.daniel@u-psud.fr; GeePs; Hall, D. A.

2015-05-07

The blocking force test is a standard test to characterise the properties of piezoelectric actuators. The aim of this study is to understand the various contributions to the macroscopic behaviour observed during this experiment that involves the intrinsic piezoelectric effect, ferroelectric domain switching, and internal stress development. For this purpose, a high energy diffraction experiment is performed in-situ during a blocking force test on a tetragonal lead zirconate titanate (PZT) ceramic (Pb{sub 0.98}Ba{sub 0.01}(Zr{sub 0.51}Ti{sub 0.49}){sub 0.98}Nb{sub 0.02}O{sub 3}). It is shown that the usual macroscopic linear interpretation of the test can also be performed at the single crystal scale,more » allowing the identification of local apparent piezoelectric and elastic properties. It is also shown that despite this apparent linearity, the blocking force test involves significant non-linear behaviour mostly due to domain switching under electric field and stress. Although affecting a limited volume fraction of the material, domain switching is responsible for a large part of the macroscopic strain and explains the high level of inter- and intra-granular stresses observed during the course of the experiment. The study shows that if apparent piezoelectric and elastic properties can be identified for PZT single crystals from blocking stress curves, they may be very different from the actual properties of polycrystalline materials due to the multiplicity of the physical mechanisms involved. These apparent properties can be used for macroscopic modelling purposes but should be considered with caution if a local analysis is aimed at.« less

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

NASA Technical Reports Server (NTRS)

Frady, Gregory P.; Duvall, Lowery D.; Fulcher, Clay W. G.; Laverde, Bruce T.; Hunt, Ronald A.

2011-01-01

rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for component-loaded curved orthogrid panels typical of launch vehicle skin structures. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was applied to correlate the measured input sound pressures across the energized panel. This application quantifies the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software developed for the RPTF method allows easy replacement of the diffuse acoustic field with other pressure fields such as a turbulent boundary layer (TBL) model suitable for vehicle ascent. Structural responses using a TBL model were demonstrated, and wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this environment. Finally, design load factors were developed from the measured and predicted responses and compared with those derived from traditional techniques such as historical Mass Acceleration Curves and Barrett scaling methods for acreage and component-loaded panels.

Effect of reaction control system jet-flow field interactions on a 0.015 scale model space shuttle orbiter aerodynamic characteristics

NASA Technical Reports Server (NTRS)

Monta, W. J.; Rausch, J. R.

1973-01-01

The effects of the reaction control system (RCS) jet-flow field interactions on the space shuttle orbiter system during entry are discussed. The primary objective of the test program was to obtain data for the shuttle orbiter configuration to determine control amplification factors resulting from jet interaction between the RCS plumes and the external flow over the vehicle. A secondary objective was to provide data for comparison and improvement of analytic jet interaction prediction techniques. The test program was divided into two phases; (1) force and moment measurements were made with and without RCS blowing, investigating environment parameters (R sub e, Alpha, Beta), RCS plume parameters (Jet pressure ratio, momentum ratio and thrust level), and geometry parameters (RCS pod locations) on the orbiter model, (2) oil flow visualization tests were conducted on a dummy balance at the end of the test.

Current target acquisition methodology in force on force simulations

NASA Astrophysics Data System (ADS)

Hixson, Jonathan G.; Miller, Brian; Mazz, John P.

2017-05-01

The U.S. Army RDECOM CERDEC NVESD MSD's target acquisition models have been used for many years by the military community in force on force simulations for training, testing, and analysis. There have been significant improvements to these models over the past few years. The significant improvements are the transition of ACQUIRE TTP-TAS (ACQUIRE Targeting Task Performance Target Angular Size) methodology for all imaging sensors and the development of new discrimination criteria for urban environments and humans. This paper is intended to provide an overview of the current target acquisition modeling approach and provide data for the new discrimination tasks. This paper will discuss advances and changes to the models and methodologies used to: (1) design and compare sensors' performance, (2) predict expected target acquisition performance in the field, (3) predict target acquisition performance for combat simulations, and (4) how to conduct model data validation for combat simulations.

Force-field prediction of materials properties in metal-organic frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

Force-field prediction of materials properties in metal-organic frameworks

DOE PAGES

Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew; ...

2016-12-23

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can bemore » observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.« less

Design of a Soil Cutting Resistance Sensor for Application in Site-Specific Tillage

PubMed Central

Agüera, Juan; Carballido, Jacob; Gil, Jesús; Gliever, Chris J.; Perez-Ruiz, Manuel

2013-01-01

One objective of precision agriculture is to provide accurate information about soil and crop properties to optimize the management of agricultural inputs to meet site-specific needs. This paper describes the development of a sensor equipped with RTK-GPS technology that continuously and efficiently measures soil cutting resistance at various depths while traversing the field. Laboratory and preliminary field tests verified the accuracy of this prototype soil strength sensor. The data obtained using a hand-operated soil cone penetrometer was used to evaluate this field soil compaction depth profile sensor. To date, this sensor has only been tested in one field under one gravimetric water content condition. This field test revealed that the relationships between the soil strength profile sensor (SSPS) cutting force and soil cone index values are assumed to be quadratic for the various depths considered: 0–10, 10–20 and 20–30 cm (r2 = 0.58, 0.45 and 0.54, respectively). Soil resistance contour maps illustrated its practical value. The developed sensor provides accurate, timely and affordable information on soil properties to optimize resources and improve agricultural economy. PMID:23666127

Generalization of Dynamics Learning Across Changes in Movement Amplitude

PubMed Central

Mattar, Andrew A. G.

2010-01-01

Studies on generalization show the nature of how learning is encoded in the brain. Previous studies have shown rather limited generalization of dynamics learning across changes in movement direction, a finding that is consistent with the idea that learning is primarily local. In contrast, studies show a broader pattern of generalization across changes in movement amplitude, suggesting a more general form of learning. To understand this difference, we performed an experiment in which subjects held a robotic manipulandum and made movements to targets along the body midline. Subjects were trained in a velocity-dependent force field while moving to a 15 cm target. After training, subjects were tested for generalization using movements to a 30 cm target. We used force channels in conjunction with movements to the 30 cm target to assess the extent of generalization. Force channels restricted lateral movements and allowed us to measure force production during generalization. We compared actual lateral forces to the forces expected if dynamics learning generalized fully. We found that, during the test for generalization, subjects produced reliably less force than expected. Force production was appropriate for the portion of the transfer movement in which velocities corresponded to those experienced with the 15 cm target. Subjects failed to produce the expected forces when velocities exceeded those experienced in the training task. This suggests that dynamics learning generalizes little beyond the range of one's experience. Consistent with this result, subjects who trained on the 30 cm target showed full generalization to the 15 cm target. We performed two additional experiments that show that interleaved trials to the 30 cm target during training on the 15 cm target can resolve the difference between the current results and those reported previously. PMID:20463200

A novel test rig to investigate under-platform damper dynamics

NASA Astrophysics Data System (ADS)

Botto, Daniele; Umer, Muhammad

2018-02-01

In the field of turbomachinery, vibration amplitude is often reduced by dissipating the kinetic energy of the blades with devices that utilize dry friction. Under-platform dampers, for example, are often placed in the underside of two consecutive turbine blades. Dampers are kept in contact with the under-platform of the respective blades by means of the centrifugal force. If the damper is well designed, vibration of blades instigate a relative motion between the under-platform and the damper. A friction force, that is a non-conservative force, arises in the contact and partly dissipates the vibration energy. Several contact models are available in the literature to simulate the contact between the damper and the under-platform. However, the actual dynamics of the blade-damper interaction have not fully understood yet. Several test rigs have been previously developed to experimentally investigate the performance of under-platform dampers. The majority of these experimental setups aim to evaluate the overall damper efficiency in terms of reduction in response amplitude of the blade for a given exciting force that simulates the aerodynamic loads. Unfortunately, the experimental data acquired on the blade dynamics do not provide enough information to understand the damper dynamics. Therefore, the uncertainty on the damper behavior remains a big issue. In this work, a novel experimental test rig has been developed to extensively investigate the damper dynamic behavior. A single replaceable blade is clamped in the rig with a specific clamping device. With this device the blade root is pressed against a groove machined in the test rig. The pushing force is controllable and measurable, to better simulate the actual centrifugal load acting on the blade. Two dampers, one on each side of the blade, are in contact with the blade under-platforms and with platforms on force measuring supports. These supports have been specifically designed to measure the contact forces on the damper. The contact forces on the blade are computed by post processing the measured forces and assuming the static equilibrium of the damper. The damper kinematics is rebuilt by using the relative displacement, measured with a differential laser, between the damper and the blade under-platform. This article describes the main concepts behind this new approach and explains the design and working of this novel test rig. Moreover, the influence of the damper contact forces on the dynamic behavior of the blade is discussed in the result section.

78 FR 47007 - National Environmental Policy Act; Santa Susana Field Laboratory

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-02

... consultation. These include surveys for wildlife, critical habitat, rare plants, wetlands, and archaeological... the LOX Plant portion of Area I were acquired by NASA from the U.S. Air Force in the 1970s. These test... groundwater remediation within Area II and a portion of Area I (Liquid Oxygen [LOX] Plant) of SSFL (pursuant...

Water deficit severity during berry development alters timing of dormancy transitions in wine grape cultivar Malbec

USDA-ARS?s Scientific Manuscript database

The objective of this study was to test the hypothesis that vine water stress during the growing season can lengthen the dormancy cycle by inducing earlier transition into endodormancy. A bud forcing assay was used to compare the dormancy transitions of field-grown ‘Malbec’ grapevines that had been ...

Nondestructive assessment of timber bridges using a vibration-based method

Treesearch

Xiping Wang; James P. Wacker; Robert J. Ross; Brian K. Brashaw

2005-01-01

This paper describes an effort to develop a global dynamic testing technique for evaluating the overall stiffness of timber bridge superstructures. A forced vibration method was used to measure the natural frequency of single-span timber bridges in the laboratory and field. An analytical model based on simple beam theory was proposed to represent the relationship...