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.

Downscaling Aerosols and the Impact of Neglected Subgrid Processes on Direct Aerosol Radiative Forcing for a Representative Global Climate Model Grid Spacing

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

Gustafson, William I.; Qian, Yun; Fast, Jerome D.

2011-07-13

Recent improvements to many global climate models include detailed, prognostic aerosol calculations intended to better reproduce the observed climate. However, the trace gas and aerosol fields are treated at the grid-cell scale with no attempt to account for sub-grid impacts on the aerosol fields. This paper begins to quantify the error introduced by the neglected sub-grid variability for the shortwave aerosol radiative forcing for a representative climate model grid spacing of 75 km. An analysis of the value added in downscaling aerosol fields is also presented to give context to the WRF-Chem simulations used for the sub-grid analysis. We foundmore » that 1) the impact of neglected sub-grid variability on the aerosol radiative forcing is strongest in regions of complex topography and complicated flow patterns, and 2) scale-induced differences in emissions contribute strongly to the impact of neglected sub-grid processes on the aerosol radiative forcing. The two of these effects together, when simulated at 75 km vs. 3 km in WRF-Chem, result in an average daytime mean bias of over 30% error in top-of-atmosphere shortwave aerosol radiative forcing for a large percentage of central Mexico during the MILAGRO field campaign.« less

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.

Present-day stress field of Southeast Asia

NASA Astrophysics Data System (ADS)

Tingay, Mark; Morley, Chris; King, Rosalind; Hillis, Richard; Coblentz, David; Hall, Robert

2010-02-01

It is now well established that ridge push forces provide a major control on the plate-scale stress field in most of the Earth's tectonic plates. However, the Sunda plate that comprises much of Southeast Asia is one of only two plates not bounded by a major spreading centre and thus provides an opportunity to evaluate other forces that control the intraplate stress field. The Cenozoic tectonic evolution of the Sunda plate is usually considered to be controlled by escape tectonics associated with India-Eurasia collision. However, the Sunda plate is bounded by a poorly understood and complex range of convergent and strike-slip zones and little is known about the effect of these other plate boundaries on the intraplate stress field in the region. We compile the first extensive stress dataset for Southeast Asia, containing 275 A-D quality (177 A-C) horizontal stress orientations, consisting of 72 stress indicators from earthquakes (located mostly on the periphery of the plate), 202 stress indicators from breakouts and drilling-induced fractures and one hydraulic fracture test within 14 provinces in the plate interior. This data reveals that a variable stress pattern exists throughout Southeast Asia that is largely inconsistent with the Sunda plate's approximately ESE absolute motion direction. The present-day maximum horizontal stress in Thailand, Vietnam and the Malay Basin is predominately north-south, consistent with the radiating stress patterns arising from the eastern Himalayan syntaxis. However, the present-day maximum horizontal stress is primarily oriented NW-SE in Borneo, a direction that may reflect plate-boundary forces or topographic stresses exerted by the central Borneo highlands. Furthermore, the South and Central Sumatra Basins exhibit a NE-SW maximum horizontal stress direction that is perpendicular to the Indo-Australian subduction front. Hence, the plate-scale stress field in Southeast Asia appears to be controlled by a combination of Himalayan orogeny-related deformation, forces related to subduction (primarily trench suction and collision) and intraplate sources of stress such as topography and basin geometry.

Chaos as an intermittently forced linear system.

PubMed

Brunton, Steven L; Brunton, Bingni W; Proctor, Joshua L; Kaiser, Eurika; Kutz, J Nathan

2017-05-30

Understanding the interplay of order and disorder in chaos is a central challenge in modern quantitative science. Approximate linear representations of nonlinear dynamics have long been sought, driving considerable interest in Koopman theory. We present a universal, data-driven decomposition of chaos as an intermittently forced linear system. This work combines delay embedding and Koopman theory to decompose chaotic dynamics into a linear model in the leading delay coordinates with forcing by low-energy delay coordinates; this is called the Hankel alternative view of Koopman (HAVOK) analysis. This analysis is applied to the Lorenz system and real-world examples including Earth's magnetic field reversal and measles outbreaks. In each case, forcing statistics are non-Gaussian, with long tails corresponding to rare intermittent forcing that precedes switching and bursting phenomena. The forcing activity demarcates coherent phase space regions where the dynamics are approximately linear from those that are strongly nonlinear.The huge amount of data generated in fields like neuroscience or finance calls for effective strategies that mine data to reveal underlying dynamics. Here Brunton et al.develop a data-driven technique to analyze chaotic systems and predict their dynamics in terms of a forced linear model.

Feedforward compensation for novel dynamics depends on force field orientation but is similar for the left and right arms.

PubMed

Reuter, Eva-Maria; Cunnington, Ross; Mattingley, Jason B; Riek, Stephan; Carroll, Timothy J

2016-11-01

There are well-documented differences in the way that people typically perform identical motor tasks with their dominant and the nondominant arms. According to Yadav and Sainburg's (Neuroscience 196: 153-167, 2011) hybrid-control model, this is because the two arms rely to different degrees on impedance control versus predictive control processes. Here, we assessed whether differences in limb control mechanisms influence the rate of feedforward compensation to a novel dynamic environment. Seventy-five healthy, right-handed participants, divided into four subsamples depending on the arm (left, right) and direction of the force field (ipsilateral, contralateral), reached to central targets in velocity-dependent curl force fields. We assessed the rate at which participants developed predictive compensation for the force field using intermittent error-clamp trials and assessed both kinematic errors and initial aiming angles in the field trials. Participants who were exposed to fields that pushed the limb toward ipsilateral space reduced kinematic errors more slowly, built up less predictive field compensation, and relied more on strategic reaiming than those exposed to contralateral fields. However, there were no significant differences in predictive field compensation or kinematic errors between limbs, suggesting that participants using either the left or the right arm could adapt equally well to novel dynamics. It therefore appears that the distinct preferences in control mechanisms typically observed for the dominant and nondominant arms reflect a default mode that is based on habitual functional requirements rather than an absolute limit in capacity to access the controller specialized for the opposite limb. Copyright © 2016 the American Physiological Society.

Feedforward compensation for novel dynamics depends on force field orientation but is similar for the left and right arms

PubMed Central

Cunnington, Ross; Mattingley, Jason B.; Riek, Stephan; Carroll, Timothy J.

2016-01-01

There are well-documented differences in the way that people typically perform identical motor tasks with their dominant and the nondominant arms. According to Yadav and Sainburg's (Neuroscience 196: 153–167, 2011) hybrid-control model, this is because the two arms rely to different degrees on impedance control versus predictive control processes. Here, we assessed whether differences in limb control mechanisms influence the rate of feedforward compensation to a novel dynamic environment. Seventy-five healthy, right-handed participants, divided into four subsamples depending on the arm (left, right) and direction of the force field (ipsilateral, contralateral), reached to central targets in velocity-dependent curl force fields. We assessed the rate at which participants developed predictive compensation for the force field using intermittent error-clamp trials and assessed both kinematic errors and initial aiming angles in the field trials. Participants who were exposed to fields that pushed the limb toward ipsilateral space reduced kinematic errors more slowly, built up less predictive field compensation, and relied more on strategic reaiming than those exposed to contralateral fields. However, there were no significant differences in predictive field compensation or kinematic errors between limbs, suggesting that participants using either the left or the right arm could adapt equally well to novel dynamics. It therefore appears that the distinct preferences in control mechanisms typically observed for the dominant and nondominant arms reflect a default mode that is based on habitual functional requirements rather than an absolute limit in capacity to access the controller specialized for the opposite limb. PMID:27582293

Environmental Impact Analysis Process. Preliminary Draft Environmental Impact Statement Construction and Operation of Space Launch Complex 7. Volume 2. Appendices

DTIC Science & Technology

1988-11-15

3 Sincerely, William H. Ehorn3Suerintenent United States Department of the Interior FISH AND WILDLIFE SERVICE LAGUNA NIGUEL FIELD OFFICE 24000 Avila...Road Laguna Niguel, California 92656 Ma’ 19, 1988 Department of the Air Force Headquarters Space Division (AFSC) Los Angeles Air Force Station P. 0...agricultural supply, and ground water recharge. In addition, all minor streams and tributaries in the central coastal region, including Honda Creek and Jalama

From Least Action in Electrodynamics to Magnetomechanical Energy--A Review

ERIC Educational Resources Information Center

Essen, Hanno

2009-01-01

The equations of motion for electromechanical systems are traced back to the fundamental Lagrangian of particles and electromagnetic fields, via the Darwin Lagrangian. When dissipative forces can be neglected the systems are conservative and one can study them in a Hamiltonian formalism. The central concepts of generalized capacitance and…

A Three-dimensional Simulation of a Magnetized Accretion Disk: Fast Funnel Accretion onto a Weakly Magnetized Star

NASA Astrophysics Data System (ADS)

Takasao, Shinsuke; Tomida, Kengo; Iwasaki, Kazunari; Suzuki, Takeru K.

2018-04-01

We present the results of a global, three-dimensional magnetohydrodynamics simulation of an accretion disk with a rotating, weakly magnetized central star. The disk is threaded by a weak, large-scale poloidal magnetic field, and the central star has no strong stellar magnetosphere initially. Our simulation investigates the structure of the accretion flows from a turbulent accretion disk onto the star. The simulation reveals that fast accretion onto the star at high latitudes occurs even without a stellar magnetosphere. We find that the failed disk wind becomes the fast, high-latitude accretion as a result of angular momentum exchange mediated by magnetic fields well above the disk, where the Lorentz force that decelerates the rotational motion of gas can be comparable to the centrifugal force. Unlike the classical magnetospheric accretion scenario, fast accretion streams are not guided by magnetic fields of the stellar magnetosphere. Nevertheless, the accretion velocity reaches the free-fall velocity at the stellar surface due to the efficient angular momentum loss at a distant place from the star. This study provides a possible explanation why Herbig Ae/Be stars whose magnetic fields are generally not strong enough to form magnetospheres also show indications of fast accretion. A magnetically driven jet is not formed from the disk in our model. The differential rotation cannot generate sufficiently strong magnetic fields for the jet acceleration because the Parker instability interrupts the field amplification.

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

Acoustophoretic separation of airborne millimeter-size particles by a Fresnel lens.

PubMed

Cicek, Ahmet; Korozlu, Nurettin; Adem Kaya, Olgun; Ulug, Bulent

2017-03-02

We numerically demonstrate acoustophoretic separation of spherical solid particles in air by means of an acoustic Fresnel lens. Beside gravitational and drag forces, freely-falling millimeter-size particles experience large acoustic radiation forces around the focus of the lens, where interplay of forces lead to differentiation of particle trajectories with respect to either size or material properties. Due to the strong acoustic field at the focus, radiation force can divert particles with source intensities significantly smaller than those required for acoustic levitation in a standing field. When the lens is designed to have a focal length of 100 mm at 25 kHz, finite-element method simulations reveal a sharp focus with a full-width at half-maximum of 0.5 wavelenghts and a field enhancement of 18 dB. Through numerical calculation of forces and simulation of particle trajectories, we demonstrate size-based separation of acrylic particles at a source sound pressure level of 153 dB such that particles with diameters larger than 0.5 mm are admitted into the central hole, whereas smaller particles are rejected. Besides, efficient separation of particles with similar acoustic properties such as polyethylene, polystyrene and acrylic particles of the same size is also demonstrated.

Acoustophoretic separation of airborne millimeter-size particles by a Fresnel lens

NASA Astrophysics Data System (ADS)

Cicek, Ahmet; Korozlu, Nurettin; Adem Kaya, Olgun; Ulug, Bulent

2017-03-01

We numerically demonstrate acoustophoretic separation of spherical solid particles in air by means of an acoustic Fresnel lens. Beside gravitational and drag forces, freely-falling millimeter-size particles experience large acoustic radiation forces around the focus of the lens, where interplay of forces lead to differentiation of particle trajectories with respect to either size or material properties. Due to the strong acoustic field at the focus, radiation force can divert particles with source intensities significantly smaller than those required for acoustic levitation in a standing field. When the lens is designed to have a focal length of 100 mm at 25 kHz, finite-element method simulations reveal a sharp focus with a full-width at half-maximum of 0.5 wavelenghts and a field enhancement of 18 dB. Through numerical calculation of forces and simulation of particle trajectories, we demonstrate size-based separation of acrylic particles at a source sound pressure level of 153 dB such that particles with diameters larger than 0.5 mm are admitted into the central hole, whereas smaller particles are rejected. Besides, efficient separation of particles with similar acoustic properties such as polyethylene, polystyrene and acrylic particles of the same size is also demonstrated.

Acoustophoretic separation of airborne millimeter-size particles by a Fresnel lens

PubMed Central

Cicek, Ahmet; Korozlu, Nurettin; Adem Kaya, Olgun; Ulug, Bulent

2017-01-01

We numerically demonstrate acoustophoretic separation of spherical solid particles in air by means of an acoustic Fresnel lens. Beside gravitational and drag forces, freely-falling millimeter-size particles experience large acoustic radiation forces around the focus of the lens, where interplay of forces lead to differentiation of particle trajectories with respect to either size or material properties. Due to the strong acoustic field at the focus, radiation force can divert particles with source intensities significantly smaller than those required for acoustic levitation in a standing field. When the lens is designed to have a focal length of 100 mm at 25 kHz, finite-element method simulations reveal a sharp focus with a full-width at half-maximum of 0.5 wavelenghts and a field enhancement of 18 dB. Through numerical calculation of forces and simulation of particle trajectories, we demonstrate size-based separation of acrylic particles at a source sound pressure level of 153 dB such that particles with diameters larger than 0.5 mm are admitted into the central hole, whereas smaller particles are rejected. Besides, efficient separation of particles with similar acoustic properties such as polyethylene, polystyrene and acrylic particles of the same size is also demonstrated. PMID:28252033

Three-dimensional modeling of electron quasiviscous dissipation in guide-field magnetic reconnection

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

Hesse, Michael; Kuznetsova, Masha; Schindler, Karl

2005-10-01

A numerical study of guide-field magnetic reconnection in a three-dimensional model is presented. Starting from an initial, perturbed, force-free current sheet, it is shown that reconnection develops to an almost translationally invariant state, where magnetic perturbations are aligned primarily along the main current flow direction. An analysis of guide-field and electron flow signatures indicates behavior that is very similar to earlier, albeit not three-dimensional, simulations. Furthermore, a detailed investigation of electron pressure nongyrotropies in the central diffusion region confirms the major role the associated dissipation process plays in establishing the reconnection electric field.

New Demands Shape a Field in Transition. NACSA Monograph

ERIC Educational Resources Information Center

Mead, Sara

2012-01-01

Charter schools have moved from being widely viewed as a marginal force in public education reform to taking on a central role in our national, state, and local debates around improving education. And a growing number of policymakers--including superintendents, mayors, governors, and even U.S. Secretary of Education Arne Duncan--are using…

Crimes Of War And The Force Of Law

ERIC Educational Resources Information Center

Hagan, John; Levi, Ron

2005-01-01

The origin and enforcement of criminal law are central to the sociological study of crime, yet we know relatively little about how the coercive apparatus of criminalization is actualized through prosecutorial and court practices. We use Bourdieu's extension of Weber's analysis of law to develop a perspective on fields of practice, the juridical…

Holocene coastal dune fields used as indicators of net littoral transport: West Coast, USA

USGS Publications Warehouse

Peterson, C.D.; Stock, E.; Hart, R.; Percy, D.; Hostetler, S.W.; Knott, J.R.

2010-01-01

Between Point Grenville, Washington, and Point Conception, California (1500 km distance) 21 dune fields record longshore transport in 20 littoral cells during the late Holocene. The direction of predominant littoral transport is established by relative positions of dune fields (north, central, or south) in 17 representative littoral cells. Dune field position is north of cell midpoints in northernmost Oregon and Washington, but is south of cell midpoints in southern Oregon and California. Downdrift sand trapping occurs at significant changes in shoreline angle and/or at bounding headlands that project at least 2.5 km seaward from the general coastal trend. Sand bypassing occurs around small headlands of less than 0.5 km in projection distance. A northward shift of the winter low-pressure center in the northeast Pacific Ocean is modeled from 11 ka to 0 ka. Nearshore current forcing in southern Oregon and northern California switched from northward in earliest Holocene time to southward in late Holocene time. The late Holocene (5-0 ka) is generally characterized by net northward littoral drift in northernmost Oregon and Washington and by net southward littoral drift in southernmost Oregon and California. A regional divergence of net transport direction in central Oregon, i.e. no net drift, is consistent with modeled wind and wave forcing at the present time (0 ka). ?? 2009 Elsevier B.V.

Higher-order dielectrophoretic effects: levitation at a field null.

PubMed

Washizu, M; Jones, T B; Kaler, K V

1993-08-20

Experiments with certain new micro-electrode structures used to achieve passive dielectrophoretic levitation of small particles and biological cells reveal a pronounced size-dependent effect not anticipated by the conventional dipole-based model. The conventional theory fails to predict this size effect because it neglects higher-order moments such as the quadrupole, hexapole, and octupole. These higher-order moments are in fact responsible for the levitation force achieved by azimuthally periodic electrode structures because, in such geometries, the electric field is zero along the axis so that the induced dipole moment must be zero. For example, the planar quadrupole levitates particles passively along the central axis through the interaction of its field with the induced quadrupolar moment of the particle. The size effect reported with this structure is readily explained in terms of this quadrupolar component of the ponderomotive force exerted on the particle.

Kaizen and the Art of University Administration. AIR 1992 Annual Forum Paper.

ERIC Educational Resources Information Center

Muffo, John A.; Krallman, John D.

This paper examines how the concepts of strategic planning, assessment, and Total Quality Management fit together and relate to one another in the field of higher education. Central to the explanation of how these topics are related is the Japanese philosophy of Kaizen, a driving force behind the quality improvement movement in that country. The…

Are neutron stars crushed? Gravitomagnetic tidal fields as a mechanism for binary-induced collapse

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

Favata, Marc

Numerical simulations of binary neutron stars by Wilson, Mathews, and Marronetti indicated that neutron stars that are stable in isolation can be made to collapse to black holes when placed in a binary. This claim was surprising as it ran counter to the Newtonian expectation that a neutron star in a binary should be more stable, not less. After correcting an error found by Flanagan, Wilson and Mathews found that the compression of the neutron stars was significantly reduced but not eliminated. This has motivated us to ask the following general question: Under what circumstances can general-relativistic tidal interactions causemore » an otherwise stable neutron star to be compressed? We have found that if a nonrotating neutron star possesses a current-quadrupole moment, interactions with a gravitomagnetic tidal field can lead to a compressive force on the star. If this current quadrupole is induced by the gravitomagnetic tidal field, it is related to the tidal field by an equation-of-state-dependent constant called the gravitomagnetic Love number. This is analogous to the Newtonian Love number that relates the strength of a Newtonian tidal field to the induced mass quadrupole moment of a star. The compressive force is almost never larger than the Newtonian tidal interaction that stabilizes the neutron star against collapse. In the case in which a current quadrupole is already present in the star (perhaps as an artifact of a numerical simulation), the compressive force can exceed the stabilizing one, leading to a net increase in the central density of the star. This increase is small (< or approx. 1%) but could, in principle, cause gravitational collapse in a star that is close to its maximum mass. This paper also reviews the history of the Wilson-Mathews-Marronetti controversy and, in an appendix, extends the discussion of tidally induced changes in the central density to rotating stars.« less

Force-controlled manipulation of single cells: from AFM to FluidFM.

PubMed

Guillaume-Gentil, Orane; Potthoff, Eva; Ossola, Dario; Franz, Clemens M; Zambelli, Tomaso; Vorholt, Julia A

2014-07-01

The ability to perturb individual cells and to obtain information at the single-cell level is of central importance for addressing numerous biological questions. Atomic force microscopy (AFM) offers great potential for this prospering field. Traditionally used as an imaging tool, more recent developments have extended the variety of cell-manipulation protocols. Fluidic force microscopy (FluidFM) combines AFM with microfluidics via microchanneled cantilevers with nano-sized apertures. The crucial element of the technology is the connection of the hollow cantilevers to a pressure controller, allowing their operation in liquid as force-controlled nanopipettes under optical control. Proof-of-concept studies demonstrated a broad spectrum of single-cell applications including isolation, deposition, adhesion and injection in a range of biological systems. Copyright © 2014 Elsevier Ltd. All rights reserved.

Fracture analysis of a central crack in a long cylindrical superconductor with exponential model

NASA Astrophysics Data System (ADS)

Zhao, Yu Feng; Xu, Chi

2018-05-01

The fracture behavior of a long cylindrical superconductor is investigated by modeling a central crack that is induced by electromagnetic force. Based on the exponential model, the stress intensity factors (SIFs) with the dimensionless parameter p and the length of the crack a/R for the zero-field cooling (ZFC) and field-cooling (FC) processes are numerically simulated using the finite element method (FEM) and assuming a persistent current flow. As the applied field Ba decreases, the dependence of p and a/R on the SIFs in the ZFC process is exactly opposite to that observed in the FC process. Numerical results indicate that the exponential model exhibits different characteristics for the trend of the SIFs from the results obtained using the Bean and Kim models. This implies that the crack length and the trapped field have significant effects on the fracture behavior of bulk superconductors. The obtained results are useful for understanding the critical-state model of high-temperature superconductors in crack problem.

Transgenic Bt Cotton Does Not Disrupt the Top-Down Forces Regulating the Cotton Aphid in Central China

PubMed Central

Yao, Yong-Sheng; Han, Peng; Niu, Chang-Ying; Dong, Yong-Cheng; Gao, Xi-Wu; Cui, Jin-Jie; Desneux, Nicolas

2016-01-01

Top-down force is referred to arthropod pest management delivered by the organisms from higher trophic levels. In the context of prevalent adoption of transgenic Bt crops that produce insecticidal Cry proteins derived from Bacillus thuringiensis (Bt), it still remains elusive whether the top-down forces are affected by the insect-resistant traits that introduced into the Bt crops. We explored how Bt cotton affect the strength of top-down forces via arthropod natural enemies in regulating a non-target pest species, the cotton aphid Aphis gossypii Glover, using a comparative approach (i.e. Bt cotton vs. conventional cotton) under field conditions. To determine top-down forces, we manipulated predation/parasitism exposure of the aphid to their natural enemies using exclusion cages. We found that the aphid population growth was strongly suppressed by the dominant natural enemies including Coccinellids, spiders and Aphidiines parasitoids. Coccinellids, spiders and the assemblage of other arthropod natural enemies (mainly lacewings and Hemipteran bugs) are similarly abundant in both plots, but with the parasitoid mummies less abundant in Bt cotton plots compared to the conventional cotton plots. However, the lower abundance of parasitoids in Bt cotton plots alone did not translate into differential top-down control on A. gossypii populations compared to conventional ones. Overall, the top-down forces were equally strong in both plots. We conclude that transgenic Bt cotton does not disrupt the top-down forces regulating the cotton aphid in central China. PMID:27870914

Limitations to photosynthesis by proton motive force-induced photosystem II photodamage

PubMed Central

Davis, Geoffry A; Kanazawa, Atsuko; Schöttler, Mark Aurel; Kohzuma, Kaori; Froehlich, John E; Rutherford, A William; Satoh-Cruz, Mio; Minhas, Deepika; Tietz, Stefanie; Dhingra, Amit; Kramer, David M

2016-01-01

The thylakoid proton motive force (pmf) generated during photosynthesis is the essential driving force for ATP production; it is also a central regulator of light capture and electron transfer. We investigated the effects of elevated pmf on photosynthesis in a library of Arabidopsis thaliana mutants with altered rates of thylakoid lumen proton efflux, leading to a range of steady-state pmf extents. We observed the expected pmf-dependent alterations in photosynthetic regulation, but also strong effects on the rate of photosystem II (PSII) photodamage. Detailed analyses indicate this effect is related to an elevated electric field (Δψ) component of the pmf, rather than lumen acidification, which in vivo increased PSII charge recombination rates, producing singlet oxygen and subsequent photodamage. The effects are seen even in wild type plants, especially under fluctuating illumination, suggesting that Δψ-induced photodamage represents a previously unrecognized limiting factor for plant productivity under dynamic environmental conditions seen in the field. DOI: http://dx.doi.org/10.7554/eLife.16921.001 PMID:27697149

Limitations to photosynthesis by proton motive force-induced photosystem II photodamage

DOE PAGES

Davis, Geoffry A.; Kanazawa, Atsuko; Schöttler, Mark Aurel; ...

2016-10-04

The thylakoid proton motive force (pmf) generated during photosynthesis is the essential driving force for ATP production; it is also a central regulator of light capture and electron transfer. We investigated the effects of elevated pmf on photosynthesis in a library of Arabidopsis thaliana mutants with altered rates of thylakoid lumen proton efflux, leading to a range of steady-state pmf extents. We observed the expected pmf-dependent alterations in photosynthetic regulation, but also strong effects on the rate of photosystem II (PSII) photodamage. Detailed analyses indicate this effect is related to an elevated electric field (Δψ) component of the pmf, rathermore » than lumen acidification, which in vivo increased PSII charge recombination rates, producing singlet oxygen and subsequent photodamage. The effects are seen even in wild type plants, especially under fluctuating illumination, suggesting that Δψ-induced photodamage represents a previously unrecognized limiting factor for plant productivity under dynamic environmental conditions seen in the field.« less

Characterization of Aβ Monomers through the Convergence of Ensemble Properties among Simulations with Multiple Force Fields

DOE PAGES

Rosenman, David J.; Wang, Chunyu; García, Angel E.

2016-01-12

We found that amyloid β (Aβ) monomers represent a base state in the pathways of aggregation that result in the fibrils and oligomers implicated in the pathogenesis of Alzheimer’s disease (AD). The structural properties of these intrinsically disordered peptides remain unclear despite extensive experimental and computational investigations. Further, there are mutations within Aβ that change the way the peptide aggregates and are known to cause familial AD (FAD). Here, we analyze the ensembles of different isoforms (Aβ42 and Aβ40) and mutants (E22Δ, D23N, E22K, E22G, and A2T in Aβ40) of Aβ generated with all-atom replica exchange molecular dynamics (REMD) simulationsmore » on the μs/replica time scale. These were run using three different force field/water model combinations: OPLS-AA/L and TIP3P (“OPLS”), AMBER99sb-ILDN and TIP4P-Ew (“ILDN”), as well as CHARMM22* and TIP3SP (“CHARMM”). Despite fundamental changes in simulation parameters, we find that the resulting ensembles demonstrate a strong convergence in structural properties. In particular, antiparallel contacts between L17–A21 and A30–L34 are prevalent in ensembles of Aβ40, directly forming β sheets in the OPLS and ILDN combinations. A21–A30 commonly forms an interceding region that rarely interacts with the rest of the peptide. Further, Aβ42 contributes new β hairpin motifs involving V40–I41 in both OPLS and ILDN. However, the structural flexibility of the central region and the electrostatic interactions that characterize it are notably different between the different conditions. Further, for OPLS, each of the FAD mutations disrupts central bend character and increases the polymorphism of antiparallel contacts across the central region. However, the studied mutations in the ILDN set primarily encourage more global contacts involving the N-terminus and the central region, and promote the formation of new β topologies that may seed different aggregates involved in disease phenotypes. Furthermore, these differences aside, the large degree of agreement between simulation sets across multiple force fields provides a generalizable characterization of Aβ that is also consistent with experimental data and models.« less

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.

Traction force and tension fluctuations in growing axons

NASA Astrophysics Data System (ADS)

Urbach, Jeffrey; Polackwich, Jamie; Koch, Daniel; McAllister, Ryan; Geller, Herbert

Actively generated mechanical forces play a central role in axon growth and guidance during nervous system development. We describe the dynamics of traction stresses from growth cones of actively advancing axons from postnatal rat DRG neurons. By tracking the movement of the growth cone and analyzing the traction stresses in a co-moving reference frame, we show that there is a clear and consistent average stress field underlying the complex spatial stresses present at any one time. The average stress field has strong maxima on the sides of the growth cone, directed inward toward the growth cone neck. This pattern represents a Contractile stress contained within the growth cone, and a net force that is balanced by the axon tension. In addition, using high time-resolution measurements, we show that the stress field is composed of fluctuating local stress peaks, with a population of peaks whose lifetime distribution follows an exponential decay, and a small number of very long-lived peaks. We also find that the tension appears to vary randomly over short time scales, roughly consistent with the lifetime of the stress peaks, suggesting that the tension fluctuations originate from stochastic adhesion dynamics.

Development of the Large-Scale Forcing Data to Support MC3E Cloud Modeling Studies

NASA Astrophysics Data System (ADS)

Xie, S.; Zhang, Y.

2011-12-01

The large-scale forcing fields (e.g., vertical velocity and advective tendencies) are required to run single-column and cloud-resolving models (SCMs/CRMs), which are the two key modeling frameworks widely used to link field data to climate model developments. In this study, we use an advanced objective analysis approach to derive the required forcing data from the soundings collected by the Midlatitude Continental Convective Cloud Experiment (MC3E) in support of its cloud modeling studies. MC3E is the latest major field campaign conducted during the period 22 April 2011 to 06 June 2011 in south-central Oklahoma through a joint effort between the DOE ARM program and the NASA Global Precipitation Measurement Program. One of its primary goals is to provide a comprehensive dataset that can be used to describe the large-scale environment of convective cloud systems and evaluate model cumulus parameterizations. The objective analysis used in this study is the constrained variational analysis method. A unique feature of this approach is the use of domain-averaged surface and top-of-the atmosphere (TOA) observations (e.g., precipitation and radiative and turbulent fluxes) as constraints to adjust atmospheric state variables from soundings by the smallest possible amount to conserve column-integrated mass, moisture, and static energy so that the final analysis data is dynamically and thermodynamically consistent. To address potential uncertainties in the surface observations, an ensemble forcing dataset will be developed. Multi-scale forcing will be also created for simulating various scale convective systems. At the meeting, we will provide more details about the forcing development and present some preliminary analysis of the characteristics of the large-scale forcing structures for several selected convective systems observed during MC3E.

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.

Why do Hematite FORCs Look Weird?

NASA Astrophysics Data System (ADS)

Harrison, R. J.

2017-12-01

Although much progress has been made in the modelling of first-order reversal curve (FORC) diagrams for ensembles of interacting single domain (SD) magnetite particles with cubic and uniaxial anisotropy, a comprehensive understanding of FORC diagrams for magnetic minerals with other forms of anisotropy is currently lacking. For example, it has long been recognised that FORC diagrams for hematite display a range of unexplained features, including one or more of the following: 1) a kidney-shaped positive peak that is negatively offset from the horizontal axis; 2) a negative peak that sits below the offset positive peak; and 3) a negative-positive streak that extends at a steep negative angle to the horizontal axis. Here we demonstrate that many of the diagnostic features of hematite FORCs can be explained as an intrinsic consequence of hexagonal anisotropy operating within the basal plane. Simulations are performed for an ensemble of identical, randomly oriented, non-interacting SD particles, with easy axes located at 60° to each other within a basal plane. In the general case, there are six stable or metastable solutions for the magnetic state of a particle, with different critical fields for switching into and out of the corresponding hysteresis branch. Downward switching between branches at the reversal field is paired with either symmetrical or asymmetrical upward switching between branches at the measurement field. Paired switching events lead to both symmetrical (central ridge) and asymmetrical (negatively shifted) signals in the FORC diagram. A downward transition out of one branch means the corresponding upward transition from that branch is no longer accessible, leading to a negative contribution to the FORC distribution. At the same time, an upward transition from a different branch becomes newly accessible, leading to a paired positive contribution to the FORC distribution. Simulations of interacting SD particles with hexagonal anisotropy and a broad range of switching fields reproduce many of the features typically associated with hematite FORC diagrams, demonstrating that key features can largely be explained as an intrinsic effect caused by the availability of multiple hysteresis branches.

Field-trip guide to mafic volcanism of the Cascade Range in Central Oregon—A volcanic, tectonic, hydrologic, and geomorphic journey

USGS Publications Warehouse

Deligne, Natalia I.; Mckay, Daniele; Conrey, Richard M.; Grant, Gordon E.; Johnson, Emily R.; O'Connor, Jim; Sweeney, Kristin

2017-08-16

The Cascade Range in central Oregon has been shaped by tectonics, volcanism, and hydrology, as well as geomorphic forces that include glaciations. As a result of the rich interplay between these forces, mafic volcanism here can have surprising manifestations, which include relatively large tephra footprints and extensive lava flows, as well as water shortages, transportation and agricultural disruption, and forest fires. Although the focus of this multidisciplinary field trip will be on mafic volcanism, we will also look at the hydrology, geomorphology, and ecology of the area, and we will examine how these elements both influence and are influenced by mafic volcanism. We will see mafic volcanic rocks at the Sand Mountain volcanic field and in the Santiam Pass area, at McKenzie Pass, and in the southern Bend region. In addition, this field trip will occur during a total solar eclipse, the first one visible in the United States in more than 25 years (and the first seen in the conterminous United States in more than 37 years).The Cascade Range is the result of subduction of the Juan de Fuca plate underneath the North American plate. This north-south-trending volcanic mountain range is immediately downwind of the Pacific Ocean, a huge source of moisture. As moisture is blown eastward from the Pacific on prevailing winds, it encounters the Cascade Range in Oregon, and the resulting orographic lift and corresponding rain shadow is one of the strongest precipitation gradients in the conterminous United States. We will see how the products of the volcanoes in the central Oregon Cascades have had a profound influence on groundwater flow and, thus, on the distribution of Pacific moisture. We will also see the influence that mafic volcanism has had on landscape evolution, vegetation development, and general hydrology.

Masking with faces in central visual field under a variety of temporal schedules.

PubMed

Daar, Marwan; Wilson, Hugh R

2015-11-01

With a few exceptions, previous studies have explored masking using either a backward mask or a common onset trailing mask, but not both. In a series of experiments, we demonstrate the use of faces in central visual field as a viable method to study the relationship between these two types of mask schedule. We tested observers in a two alternative forced choice face identification task, where both target and mask comprised synthetic faces, and show that a simple model can successfully predict masking across a variety of masking schedules ranging from a backward mask to a common onset trailing mask and a number of intermediate variations. Our data are well accounted for by a window of sensitivity to mask interference that is centered at around 100 ms. Copyright © 2015 Elsevier Ltd. All rights reserved.

Air Force Weight and Fitness Programs

DTIC Science & Technology

1989-03-01

Aerobic training is not working. Changes from the field, senior leadership, and researchers are being considered. Faced with the bombardment of...effect. (3:16) The central focus of this physical fitness concept is cardiorespiratory endurance, or aerobic exercise. In the 1960’s, Dr. (Maj) Cooper...cardiorespiratory endurance, generally recognized as Aerobics , depends on the diffusion of oxygen from the air sacs of the lungs into the pulmonary

Simulation of a 3D MOT-Optical Molasses Hybrid for Potassium-41 Atoms

NASA Astrophysics Data System (ADS)

Peterson, W. A.; Wrubel, Jonathan

2017-04-01

We report a design and numerical model for a 3D magneto-optical trap (MOT)-optical molasses hybrid for potassium-41 atoms. In this arrangement, the usual quadrupole magnetic field is replaced by an octupole field. The octupole field has a central region of very low magnetic field where our simulations show that the atoms experience an optical molasses, resulting in sub-doppler cooling not possible in a quadrupole MOT. The simulations also show that the presence of the magneto-optical trapping force at the edge of the cooling beams provides a restoring force which cycles atoms through the molasses region. We plan to use this hybrid trap to directly load a far off-resonance optical dipole trap. Because the atoms are recycled for multiple passes through the molasses, we expect a higher phase-space density of atoms loaded into the dipole trap. Similar hybrid cooling schemes should be relevant for lithium-6 and lithium-7, which also have poorly resolved D2 hyperfine structure. Research Corporation for Science Advancement, Cottrell College Science Award.

Modifying upper-limb inter-joint coordination in healthy subjects by training with a robotic exoskeleton.

PubMed

Proietti, Tommaso; Guigon, Emmanuel; Roby-Brami, Agnès; Jarrassé, Nathanaël

2017-06-12

The possibility to modify the usually pathological patterns of coordination of the upper-limb in stroke survivors remains a central issue and an open question for neurorehabilitation. Despite robot-led physical training could potentially improve the motor recovery of hemiparetic patients, most of the state-of-the-art studies addressing motor control learning, with artificial virtual force fields, only focused on the end-effector kinematic adaptation, by using planar devices. Clearly, an interesting aspect of studying 3D movements with a robotic exoskeleton, is the possibility to investigate the way the human central nervous system deals with the natural upper-limb redundancy for common activities like pointing or tracking tasks. We asked twenty healthy participants to perform 3D pointing or tracking tasks under the effect of inter-joint velocity dependant perturbing force fields, applied directly at the joint level by a 4-DOF robotic arm exoskeleton. These fields perturbed the human natural inter-joint coordination but did not constrain directly the end-effector movements and thus subjects capability to perform the tasks. As a consequence, while the participants focused on the achievement of the task, we unexplicitly modified their natural upper-limb coordination strategy. We studied the force fields direct effect on pointing movements towards 8 targets placed in the 3D peripersonal space, and we also considered potential generalizations on 4 distinct other targets. Post-effects were studied after the removal of the force fields (wash-out and follow up). These effects were quantified by a kinematic analysis of the pointing movements at both end-point and joint levels, and by a measure of the final postures. At the same time, we analysed the natural inter-joint coordination through PCA. During the exposition to the perturbative fields, we observed modifications of the subjects movement kinematics at every level (joints, end-effector, and inter-joint coordination). Adaptation was evidenced by a partial decrease of the movement deviations due to the fields, during the repetitions, but it occurred only on 21% of the motions. Nonetheless post-effects were observed in 86% of cases during the wash-out and follow up periods (right after the removal of the perturbation by the fields and after 30 minutes of being detached from the exoskeleton). Important inter-individual differences were observed but with small variability within subjects. In particular, a group of subjects showed an over-shoot with respect to the original unexposed trajectories (in 30% of cases), but the most frequent consequence (in 55% of cases) was the partial persistence of the modified upper-limb coordination, adopted at the time of the perturbation. Temporal and spatial generalizations were also evidenced by the deviation of the movement trajectories, both at the end-effector and at the intermediate joints and the modification of the final pointing postures towards targets which were never exposed to any field. Such results are the first quantified characterization of the effects of modification of the upper-limb coordination in healthy subjects, by imposing modification through viscous force fields distributed at the joint level, and could pave the way towards opportunities to rehabilitate pathological arm synergies with robots.

Magnetar giant flares in multipolar magnetic fields. I. Fully and partially open eruptions of flux ropes

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

Huang, Lei; Yu, Cong, E-mail: muduri@shao.ac.cn, E-mail: cyu@ynao.ac.cn

2014-04-01

We propose a catastrophic eruption model for the enormous energy release of magnetars during giant flares, in which a toroidal and helically twisted flux rope is embedded within a force-free magnetosphere. The flux rope stays in stable equilibrium states initially and evolves quasi-statically. Upon the loss of equilibrium, the flux rope cannot sustain the stable equilibrium states and erupts catastrophically. During the process, the magnetic energy stored in the magnetosphere is rapidly released as the result of destabilization of global magnetic topology. The magnetospheric energy that could be accumulated is of vital importance for the outbursts of magnetars. We carefullymore » establish the fully open fields and partially open fields for various boundary conditions at the magnetar surface and study the relevant energy thresholds. By investigating the magnetic energy accumulated at the critical catastrophic point, we find that it is possible to drive fully open eruptions for dipole-dominated background fields. Nevertheless, it is hard to generate fully open magnetic eruptions for multipolar background fields. Given the observational importance of the multipolar magnetic fields in the vicinity of the magnetar surface, it would be worthwhile to explore the possibility of the alternative eruption approach in multipolar background fields. Fortunately, we find that flux ropes may give rise to partially open eruptions in the multipolar fields, which involve only partial opening of background fields. The energy release fractions are greater for cases with central-arcaded multipoles than those with central-caved multipoles that emerged in background fields. Eruptions would fail only when the centrally caved multipoles become extremely strong.« less

Theoretical analysis of flux amplification by soft magnetic material in a putative biological magnetic-field receptor.

PubMed

Shcherbakov, Valera P; Winklhofer, Michael

2010-03-01

Birds are endowed with a magnetic sense that allows them to detect Earth's magnetic field and to use it for orientation. Physiological and behavioral experiments have shown the upper beak to host a magnetoreceptor. Putative magnetoreceptive structures in the beak are nerve terminals that each contain a dozen or so of micrometer-sized clusters of superparamagnetic nanocrystals made of magnetite/maghemite and numerous electron-opaque platelets filled with a so far unidentified, amorphous ferric iron compound. The platelets typically form chainlike structures, which have been proposed to function as magnetic flux focusers for detecting the intensity of the geomagnetic field. Here, we test that proposition from first principles and develop an unconstrained model to determine the equilibrium distribution of magnetization along a linear chain of platelets which we assume to behave magnetically soft and to have no magnetic remanence. Our analysis, which is valid for arbitrary values of the intrinsic magnetic susceptibility chi , shows that chi needs to be much greater than unity to amplify the external field by two orders of magnitude in a chain of platelets. However, the high amplification is confined to the central region of the chain and subsides quadratically toward the ends of the chain. For large values of chi , the possibility opens up of realizing magnetoreceptor mechanisms on the basis of attraction forces between adjacent platelets in a linear chain. The force in the central region of the chain may amount to several pN, which would be sufficient to convert magnetic input energy into mechanical output energy. The striking feature of an ensemble of platelets is its ability to organize into tightly spaced chains under the action of an external field of given strength. We discuss how this property can be exploited for a magnetoreception mechanism.

Understanding Dark Energy

NASA Astrophysics Data System (ADS)

Greyber, Howard

2009-11-01

By careful analysis of the data from the WMAP satellite, scientists were surprised to determine that about 70% of the matter in our universe is in some unknown form, and labeled it Dark Energy. Earlier, in 1998, two separate international groups of astronomers studying Ia supernovae were even more surprised to be forced to conclude that an amazing smooth transition occurred, from the expected slowing down of the expansion of our universe (due to normal positive gravitation) to an accelerating expansion of the universe that began at at a big bang age of the universe of about nine billion years. In 1918 Albert Einstein stated that his Lambda term in his theory of general relativity was ees,``the energy of empty space,'' and represented a negative pressure and thus a negative gravity force. However my 2004 ``Strong'' Magnetic Field model (SMF) for the origin of magnetic fields at Combination Time (Astro-ph0509223 and 0509222) in our big bang universe produces a unique topology for Superclusters, having almost all the mass, visible and invisible, i.e. from clusters of galaxies down to particles with mass, on the surface of an ellipsoid surrounding a growing very high vacuum. If I hypothesize, with Einstein, that there exists a constant ees force per unit volume, then, gradually, as the universe expands from Combination Time, two effects occur (a) the volume of the central high vacuum region increases, and (b) the density of positive gravity particles in the central region of each Supercluster in our universe decreases dramatically. Thus eventually Einstein's general relativity theory's repulsive gravity of the central very high vacuum region becomes larger than the positive gravitational attraction of all the clusters of galaxies, galaxies, quasars, stars and plasma on the Supercluster shell, and the observed accelerating expansion of our universe occurs. This assumes that our universe is made up mostly of such Superclusters. It is conceivable that the high vacuum region between Superclusters also plays a role in adding extra repulsive gravity force. Note that cosmologist Stephen Hawking comments on his website that ``There is no reason to rule out negative pressure. This is just tension.''

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

Peter H. Titus and Ali Zolfaghari

A critical design feature of any tokamak is the space taken up by the inner leg of the toroidal field (TF) coil. The radial build needed for the TF inner leg, along with shield thickness , size of the central solenoid and plasma minor radius set the major radius of the machine. The cost of the tokamak core roughly scales with the cube of the major radius. Small reductions in the TF build can have a big impact on the overall cost of the reactor. The cross section of the TF inner leg must structurally support the centering force andmore » that portion of the vertical separating force that is not supported by the outer structures. In this paper, the TF inner leg equatorial plane cross sections are considered. Out-of- Plane (OOP) forces must also be supported, but these are largest away from the equatorial plane, in the inner upper and lower corners and outboard sections of the TF coil. OOP forces are taken by structures that are not closely coupled with the radial build of the central column at the equatorial plane. The "Vertical Access AT Pilot Plant" currently under consideration at PPPL is used as a starting point for the structural, field and current requirements. Other TF structural concepts are considered. Most are drawn from existing designs such as ITER's circular conduits in radial plates bearing on a heavy nose section, and TPX's square conduits in a case, Each of these concepts can rely on full wedging, or partial wedging. Vaulted TF coils are considered as are those with some component of bucking against a central solenoid or bucking post. With the expectation that the pilot plant will be a steady state machine, a static stress criteria is used for all the concepts. The coils are assumed to be superconducting, with the superconductor not contributing to the structural strength. Limit analysis is employed to assess the degree of conservatism in the static criteria as it is applied to a linear elastic stress analysis. TF concepts, and in particular the PPPL AT PILOT plate concept are evaluated based on amount of space needed for structure and the amount of space left for superconductor.« less

Transmitted light relaxation and microstructure evolution of ferrofluids under gradient magnetic fields

NASA Astrophysics Data System (ADS)

Huang, Yan; Li, Decai; Li, Feng; Zhu, Quanshui; Xie, Yu

2015-03-01

Using light transmission experiments and optical microscope observations with a longitudinal gradient magnetic field configuration, the relationship between the behavior of the transmitted light relaxation and the microstructure evolution of ionic ferrofluids in the central region of an axisymmetric field is investigated. Under a low-gradient magnetic field, there are two types of relaxation process. When a field is applied, the transmitted light intensity decreases to a minimum within a time on the order of 101-102 s. It is then gradually restored, approaching its initial value within a time on the order of 102 s. This is type I relaxation, which corresponds to the formation of magnetic columns. After the transmission reaches this value, it either increases or decreases slowly, stabilizing within a time on the order of 103 s, according to the direction of the field gradient. This is a type II relaxation, which results from the shadowing effect, corresponding to the motion of the magnetic columns under the application of a gradient force. Under a magnetic field with a centripetal high-gradient (magnetic materials subjected to a force pointing toward the center of the axisymmetric field), the transmitted light intensity decreases monotonously and more slowly than that under a low-gradient field. Magnetic transport and separation resulted from magnetophoresis under high-gradient fields, changing the formation dynamics of the local columns and influencing the final state of the column system.

Upper-crustal Stress Field Variations During the Building of the Central Andes: Constrains on the Activation/deactivation of Megadetachments

NASA Astrophysics Data System (ADS)

Giambiagi, L.; Tassara, A.; Mescua, J.; Suriano, J.; Mahoney, J. B.; Hoke, G. D.; Spagnotto, S. L.; Lossada, A. C.; Mardónez, D.; Mazzitelli, M.; Barrionuevo, M.

2015-12-01

Nowadays, it is broadly accepted that the Central Andes resulted largely from crustal shortening in the last ~45 Ma, driven by horizontal forces as a consequence of subduction of the Nazca plate beneath South America. However, the way this shortening is achieved is still a matter a debate. Structural, seismological, thermochronological, isotopical and sedimentological studies of the Central Andes, together with thermomechanical modeling, suggest that different megadetachments located shallow in the upper crust were active during the construction of the Andes. Constrains on changes in the state of stress in the crust gleaned from more than 1,500 fault-slip data in the arc region provide insights into how and when these megadetachments get activated or deactivated. We used a forward modeling procedure to examine five transects across the Central Andes, at 21.5°, 24°, 30°, 34° and 35°S, with particular emphasis on the relationship between deep and shallow structures. Our kinematic-thermomechanical models show that most of the upper-middle crust has a brittle-elastic behavior particularly for the cold and rigid forearc and foreland regions, and a ductile behavior below the thermally weakened arc region. Our models assume a shallow, sub-horizontal megadetachment located at the shallowest brittle-ductile transition, which concentrates the majority of the horizontal crustal shortening between the fore-arc and the South American craton. During this horizontal shortening, the crust gets thick and topography rises due to buoyancy of the crustal root. The threshold of this thickening is achieved when the bouyancy force equals the horizontal force. At this point, the megadetachment deactives and the crustal root widens eastwards in concert with ductile deformation in the lower crust and the generation of a new megadetachment. By studying changes in the paleostress fields along the arc region, from compression to strike-slip, and strike-slip to extension, associated with σ3/σ2 and σ2/σ1 permutations respectively, together with the timing of uplift and exhumation of the morphostructural units across the transects, we can constrain the timing of activation/deactivation of the detachments responsible for the Andean deformation.

Numerical experiments with flows of elongated granules

NASA Technical Reports Server (NTRS)

Elrod, Harold G.; Brewe, David E.

1992-01-01

Theory and numerical results are given for a program simulating two dimensional granular flow (1) between two infinite, counter-moving, parallel, roughened walls, and (2) for an infinitely wide slider. Each granule is simulated by a central repulsive force field ratcheted with force restitution factor to introduce dissipation. Transmission of angular momentum between particles occurs via Coulomb friction. The effect of granular hardness is explored. Gaps from 7 to 28 particle diameters are investigated, with solid fractions ranging from 0.2 to 0.9. Among features observed are: slip flow at boundaries, coagulation at high densities, and gross fluctuation in surface stress. A videotape has been prepared to demonstrate the foregoing effects.

Diffusion of Charged Species in Liquids

NASA Astrophysics Data System (ADS)

Del Río, J. A.; Whitaker, S.

2016-11-01

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases.

Diffusion of Charged Species in Liquids.

PubMed

Del Río, J A; Whitaker, S

2016-11-04

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases.

Diffusion of Charged Species in Liquids

PubMed Central

del Río, J. A.; Whitaker, S.

2016-01-01

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases. PMID:27811959

TPX: Contractor preliminary design review. Volume 3, Design and analysis

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

NONE

1995-06-30

Several models have been formed for investigating the maximum electromagnetic loading and magnetic field levels associated with the Tokamak Physics eXperiment (TPX) superconducting Poloidal Field (PF) coils. The analyses have been performed to support the design of the individual fourteen hoop coils forming the PF system. The coils have been sub-divided into three coil systems consisting of the central solenoid (CS), PF5 coils, and the larger radius PF6 and PF7 coils. Various electromagnetic analyses have been performed to determine the electromagnetic loadings that the coils will experience during normal operating conditions, plasma disruptions, and fault conditions. The loadings are presentedmore » as net body forces acting individual coils, spatial variations throughout the coil cross section, and force variations along the path of the conductor due to interactions with the TF coils. Three refined electromagnetic models of the PF coil system that include a turn-by-turn description of the fields and forces during a worst case event are presented in this report. A global model including both the TF and PF system was formed to obtain the force variations along the path of the PF conductors resulting from interactions with the TF currents. In addition to spatial variations, the loadings are further subdivided into time-varying and steady components so that structural fatigue issues can be addressed by designers and analysts. Other electromagnetic design issues such as the impact of the detailed coil designs on field errors are addressed in this report. Coil features that are analyzed include radial transitions via short jogs vs. spiral type windings and the effects of layer-to-layer rotations (i.e clocking) on the field errors.« less

Force adaptation transfers to untrained workspace regions in children: evidence for developing inverse dynamic motor models.

PubMed

Jansen-Osmann, Petra; Richter, Stefanie; Konczak, Jürgen; Kalveram, Karl-Theodor

2002-03-01

When humans perform goal-directed arm movements under the influence of an external damping force, they learn to adapt to these external dynamics. After removal of the external force field, they reveal kinematic aftereffects that are indicative of a neural controller that still compensates the no longer existing force. Such behavior suggests that the adult human nervous system uses a neural representation of inverse arm dynamics to control upper-extremity motion. Central to the notion of an inverse dynamic model (IDM) is that learning generalizes. Consequently, aftereffects should be observable even in untrained workspace regions. Adults have shown such behavior, but the ontogenetic development of this process remains unclear. This study examines the adaptive behavior of children and investigates whether learning a force field in one hemifield of the right arm workspace has an effect on force adaptation in the other hemifield. Thirty children (aged 6-10 years) and ten adults performed 30 degrees elbow flexion movements under two conditions of external damping (negative and null). We found that learning to compensate an external damping force transferred to the opposite hemifield, which indicates that a model of the limb dynamics rather than an association of visited space and experienced force was acquired. Aftereffects were more pronounced in the younger children and readaptation to a null-force condition was prolonged. This finding is consistent with the view that IDMs in children are imprecise neural representations of the actual arm dynamics. It indicates that the acquisition of IDMs is a developmental achievement and that the human motor system is inherently flexible enough to adapt to any novel force within the limits of the organism's biomechanics.

Can a virtual reality assessment of fine motor skill predict successful central line insertion?

PubMed

Mohamadipanah, Hossein; Parthiban, Chembian; Nathwani, Jay; Rutherford, Drew; DiMarco, Shannon; Pugh, Carla

2016-10-01

Due to the increased use of peripherally inserted central catheter lines, central lines are not performed as frequently. The aim of this study is to evaluate whether a virtual reality (VR)-based assessment of fine motor skills can be used as a valid and objective assessment of central line skills. Surgical residents (N = 43) from 7 general surgery programs performed a subclavian central line in a simulated setting. Then, they participated in a force discrimination task in a VR environment. Hand movements from the subclavian central line simulation were tracked by electromagnetic sensors. Gross movements as monitored by the electromagnetic sensors were compared with the fine motor metrics calculated from the force discrimination tasks in the VR environment. Long periods of inactivity (idle time) during needle insertion and lack of smooth movements, as detected by the electromagnetic sensors, showed a significant correlation with poor force discrimination in the VR environment. Also, long periods of needle insertion time correlated to the poor performance in force discrimination in the VR environment. This study shows that force discrimination in a defined VR environment correlates to needle insertion time, idle time, and hand smoothness when performing subclavian central line placement. Fine motor force discrimination may serve as a valid and objective assessment of the skills required for successful needle insertion when placing central lines. Copyright © 2016 Elsevier Inc. All rights reserved.

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

Plasma Component of Self-gravitating Disks and Relevant Magnetic Configurations

NASA Astrophysics Data System (ADS)

Bertin, G.; Coppi, B.

2006-04-01

Astrophysical disks in which the disk self-gravity is more important than the gravity force associated with the central object can have significant plasma components where appreciable toroidal current densities are produced. When the vertical confinement of the plasma rotating structures that can form is kept by the Lorentz force rather than by the vertical component of the gravity force, the disk self-gravity remains important only in the radial equilibrium condition, modifying the rotation curve from the commonly considered Keplerian rotation. The equilibrium equations that are solved involve the vertical and the horizontal components of the total momentum conservation equations, coupled with the lowest order form of the gravitational Poisson's equation. The resulting poloidal field configuration can be visualized as a sequence [1] of Field Reverse Configurations, in the radial direction, consisting of pairs of oppositely directed current channels. The plasma density thus acquires a significant radial modulation that may grow to the point where plasma rings can form [2]. [1] B. Coppi, Phys. Plasmas, 12, 057302 (2005) [2] B. Coppi and F. Rousseau, to be published in Astrophys. J. (April 2006)

Steady Motions of Rigid Body Satellites in a Central Gravitational Field

DTIC Science & Technology

1993-12-01

been explored for several centuries. Orbiting bodies investigated include point masses, spheres, cylinders, rods, ball-and-socket connected objects...of the satellite model relative to its orbit radius could lead to 5 its treatment as a point mass, doing so would prevent analysis of satellite...8217 librational ’ motion ... and internal elastic forces in the structure balance the orbital dynamic accelerations tending to separate masses orbiting at

Coal-Burning Technologies Applicable to Air Force Central Heating Plants

DTIC Science & Technology

1989-12-01

8 3. DESCRIPTION OF REPLACEMENT OR EXPANSION TECHNOLOGIES ........ 9 3.1.1 Shell (Fire- Tube ) Boilers ........... 9...3.1.2 Water- Tube Boilers .*.*........***.... 10 3.1.3 Packaged vs Field-Erected Construction ...... 11 3.2 STOKER FIRING ...... .. 11 3.2.1 Description...FIGURES 4 Figure Pg 1 Schematic diagram of a typical scotch shell boiler: wet-back, three-pass design ..~............... 9 2 Commnon tube patterns for

Three-dimensional control of crystal growth using magnetic fields

NASA Astrophysics Data System (ADS)

Dulikravich, George S.; Ahuja, Vineet; Lee, Seungsoo

1993-07-01

Two coupled systems of partial differential equations governing three-dimensional laminar viscous flow undergoing solidification or melting under the influence of arbitrarily oriented externally applied magnetic fields have been formulated. The model accounts for arbitrary temperature dependence of physical properties including latent heat release, effects of Joule heating, magnetic field forces, and mushy region existence. On the basis of this model a numerical algorithm has been developed and implemented using central differencing on a curvilinear boundary-conforming grid and Runge-Kutta explicit time-stepping. The numerical results clearly demonstrate possibilities for active and practically instantaneous control of melt/solid interface shape, the solidification/melting front propagation speed, and the amount and location of solid accrued.

Proposal for an observational test of the Vainshtein mechanism.

PubMed

Hui, Lam; Nicolis, Alberto

2012-08-03

Modified gravity theories capable of genuine self-acceleration typically invoke a Galileon scalar which mediates a long-range force but is screened by the Vainshtein mechanism on small scales. In such theories, nonrelativistic stars carry the full scalar charge (proportional to their mass), while black holes carry none. Thus, for a galaxy free falling in some external gravitational field, its central massive black hole is expected to lag behind the stars. To look for this effect, and to distinguish it from other astrophysical effects, one can correlate the gravitational pull from the surrounding structure with the offset between the stellar center and the black hole. The expected offset depends on the central density of the galaxy and ranges up to ∼0.1 kpc for small galaxies. The observed offset in M87 cannot be explained by this effect unless the scalar force is significantly stronger than gravity. We also discuss the systematic offset of compact objects from the galactic plane as another possible signature.

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

PubMed

Muddana, Hari S; Gilson, Michael K

2012-06-12

The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function, PM6-DH+, coupled with the COSMO solvation model, to 29 host-guest systems with a wide range of measured binding affinities. After correction for a systematic error, which appears to derive from the treatment of polar solvation, the computed absolute binding affinities agree well with experimental measurements, with a mean error 1.6 kcal/mol and a correlation coefficient of 0.91. These calculations also delineate the contributions of various energy components, including solute energy, configurational entropy, and solvation free energy, to the binding free energies of these host-guest complexes. Comparison with our previous calculations, which used empirical force fields, point to significant differences in both the energetic and entropic components of the binding free energy. The present study demonstrates successful combination of a quantum mechanical Hamiltonian with the M2 affinity method.

Perihelion precession from power law central force and magnetic-like force

NASA Astrophysics Data System (ADS)

Xu, Feng

2011-04-01

By the Laplace-Runge-Lenz (LRL) vector, we analyzed perihelion precessions of orbit with arbitrary eccentricity from perturbations of 1) power law central force and 2) fThusmagnetic-like force. Exact and analytically closed expressions for the precession rate are derived in both cases. In the central force case, we give a further expansion expression of precession rate in orders of eccentricity, and a rule judging pro- or retrograde precession is also given. We applied the result of central force to precessions of a planet in 1) Schwarzschild space-time, for which the formula for the Mercury’s 43”/century is reproduced, and 2) spherically distributed dark matter, for which we find a formula that is a generalization of the result derived by others for circular orbit. In the magnetic case, the use of the LRL vector proves to be simple and efficient. An example of magnetic-like perturbation is also discussed.

Perihelion precession from power law central force and magnetic-like force

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

Xu Feng

2011-04-15

By the Laplace-Runge-Lenz (LRL) vector, we analyzed perihelion precessions of orbit with arbitrary eccentricity from perturbations of 1) power law central force and 2) fThusmagnetic-like force. Exact and analytically closed expressions for the precession rate are derived in both cases. In the central force case, we give a further expansion expression of precession rate in orders of eccentricity, and a rule judging pro- or retrograde precession is also given. We applied the result of central force to precessions of a planet in 1) Schwarzschild space-time, for which the formula for the Mercury's 43''/century is reproduced, and 2) spherically distributed darkmore » matter, for which we find a formula that is a generalization of the result derived by others for circular orbit. In the magnetic case, the use of the LRL vector proves to be simple and efficient. An example of magnetic-like perturbation is also discussed.« less

Matter in the form of toroidal electromagnetic vortices

NASA Astrophysics Data System (ADS)

Hagen, Wilhelm F.

2015-09-01

The creation of charged elementary particles from neutral photons is explained as a conversion process of electromagnetic (EM) energy from linear to circular motion at the speed of light into two localized, toroidal shaped vortices of trapped EM energy that resist change of motion, perceptible as particles with inertia and hence mass. The photon can be represented as a superposition of left and right circular polarized transverse electric fields of opposite polarity originating from a common zero potential axis, the optical axis of the photon. If these components are separated by interaction with a strong field (nucleon) they would curl up into two electromagnetic vortices (EMV) due to longitudinal magnetic field components forming toroids. These vortices are perceptible as opposite charged elementary particles e+/- . These spinning toroids generate extended oscillating fields that interact with stationary field oscillations. The velocity-dependent frequency differences cause beat signals equivalent to matter waves, leading to interference. The extended fields entangled with every particle explain wave particle duality issues. Spin and magnetic moment are the natural outcome of these gyrating particles. As the energy and hence mass of the electron increases with acceleration so does its size shrink proportional to its reduced wavelength. The artificial weak and strong nuclear forces can be easily explained as different manifestations of the intermediate EM forces. The unstable neutron consists of a proton surrounded by a contracted and captured electron. The associated radial EM forces represent the weak nuclear force. The deuteron consists of two axially separated protons held together by a centrally captured electron. The axial EM forces represent the strong nuclear force, providing stability for "neutrons" only within nucleons. The same principles were applied to determine the geometries of force-balanced nuclei. The alpha-particle emerges as a very compact symmetric cuboid that provides a unique building block to assemble the isotopic chart. Exotic neutron- 4 appears viable which may explain dark matter. The recognition that all heavy particles, including the protons, are related to electrons via muons and pions explains the identity of all charges to within 10-36. Greater deviations would overpower gravitation. Gravitation can be traced to EM vacuum fluctuations generated by standing EM waves between interacting particles. On that basis, gravity can be correlated via microscopic quantities to the age of the universe of 13.5 billion years. All forces and particles and potentially dark matter and dark energy are different manifestations of EM energy.

The Air Force's central reference laboratory: maximizing service while minimizing cost.

PubMed

Armbruster, D A

1991-11-01

The Laboratory Services Branch (Epi Lab) of the Epidemiology Division, Brooks AFB, Texas, is designated by regulation to serve as the Air Force's central reference laboratory, providing clinical laboratory testing support to all Air Force medical treatment facilities (MTFs). Epi Lab recognized that it was not offering the MTFs a service comparable to civilian reference laboratories and that, as a result, the Air Force medical system was spending hundreds of thousands of dollars yearly for commercial laboratory support. An in-house laboratory upgrade program was proposed to and approved by the USAF Surgeon General, as a Congressional Efficiencies Add project, to launch a two-phase initiative consisting of a 1-year field trial of 30 MTFs, followed by expansion to another 60 MTFs. Major components of the program include overnight air courier service to deliver patient samples to Epi Lab, a mainframe computer laboratory information system and electronic reporting of results to the MTFs throughout the CONUS. Application of medical marketing concepts and the Total Quality Management (TQM) philosophy allowed Epi to provide dramatically enhanced reference service at a cost savings of about $1 million to the medical system. The Epi Lab upgrade program represents an innovative problem-solving approach, combining technical and managerial improvements, resulting in substantial patient care service and financial dividends. It serves as an example of successful application of TQM and marketing within the military medical system.

Torque Control During Intrusion on Upper Central Incisor in Labial and Lingual bracket System - A 3D Finite Element Study.

PubMed

Pol, Tejas R; Vandekar, Meghna; Patil, Anuradha; Desai, Sanjana; Shetty, Vikram; Hazarika, Saptarshi

2018-01-01

The aim of present study was to investigate the difference of torque control during intrusive force on upper central incisors with normal, under and high torque in lingual and labial orthodontic systems through 3D finite element analysis. Six 3D models of an upper right central incisor with different torque were designed in Solid Works 2006. Software ANSYS Version 16.0 was used to evaluate intrusive force on upper central incisor model . An intrusive force of 0.15 N was applied to the bracket slot in different torque models and the displacements along a path of nodes in the upper central incisor was assessed. On application of Intrusive force on under torqued upper central incisor in Labial system produce labial crown movement but in Lingual system caused lingual movement in the apical and incisal parts. The same intrusive force in normal-torqued central incisor led to a palatal movement in apical and labial displacement of incisal edge in Lingual system and a palatal displacement in apical area and a labial movement in the incisal edge in Labial systemin. In overtorqued upper central incisor, the labial crown displacement in Labial system is more than Lingual system. In labial and lingual system on application of the same forces in upper central incisor with different inclinations showed different responses. The magnitudes of torque Loss during intrusive loads in incisors with normal, under and over-torque were higher in Labial system than Lingual orthodontic appliances. Key words: FEM, lingual orthodontics, intrusion, torque control, labial bracket systems.

Cross-shaped torsional spring

DOEpatents

Williamson, Matthew M.; Pratt, Gill A.

1999-06-08

The invention provides an elastic actuator consisting of a motor and a motor drive transmission connected at an output of the motor. An elastic element is connected in series with the motor drive transmission, and this elastic element is positioned to alone support the full weight of any load connected at an output of the actuator. A single force transducer is positioned at a point between a mount for the motor and an output of the actuator. This force transducer generates a force signal, based on deflection of the elastic element, that indicates force applied by the elastic element to an output of the actuator. An active feedback force control loop is connected between the force transducer and the motor for controlling the motor. This motor control is based on the force signal to deflect the elastic element an amount that produces a desired actuator output force. The produced output force is substantially independent of load motion. The invention also provides a torsional spring consisting of a flexible structure having at least three flat sections each connected integrally with and extending radially from a central section. Each flat section extends axially along the central section from a distal end of the central section to a proximal end of the central section.

Correlation between central corneal thickness and visual field defects, cup to disc ratio and retinal nerve fiber layer thickness in primary open angle glaucoma patients.

PubMed

Sarfraz, Muhammad Haroon; Mehboob, Mohammad Asim; Haq, Rana Intisar Ul

2017-01-01

To evaluate the correlation between Central Corneal Thickness (CCT) and Visual Field (VF) defect parameters like Mean Deviation (MD) and Pattern Standard Deviation (PSD), Cup-to-Disc Ratio (CDR) and Retinal Nerve Fibre Layer Thickness (RNFL-T) in Primary Open-Angle Glaucoma (POAG) patients. This cross sectional study was conducted at Armed Forces Institute of Ophthalmology (AFIO), Rawalpindi from September 2015 to September 2016. Sixty eyes of 30 patients with diagnosed POAG were analysed. Correlation of CCT with other variables was studied. Mean age of study population was 43.13±7.54 years. Out of 30 patients, 19 (63.33%) were males and 11 (36.67%) were females. Mean CCT, MD, PSD, CDR and RNFL-T of study population was 528.57±25.47µm, -9.11±3.07, 6.93±2.73, 0.63±0.13 and 77.79±10.44µm respectively. There was significant correlation of CCT with MD, PSD and CDR (r=-0.52, p<0.001; r=-0.59, p<0.001;r=-0.41, p=0.001 respectively). The correlation of CCT with RNFL-T was not statistically significant (r=-0.14, p=0.284). Central corneal thickness had significant correlation with visual field parameters like mean deviation and pattern standard deviation, as well as with cup-to-disc ratio. However, central corneal thickness had no significant relationship with retinal nerve fibre layer thickness.

Elastic actuator for precise force control

DOEpatents

Pratt, G.A.; Williamson, M.M.

1997-07-22

The invention provides an elastic actuator consisting of a motor and a motor drive transmission connected at an output of the motor. An elastic element is connected in series with the motor drive transmission, and this elastic element is positioned to alone support the full weight of any load connected at an output of the actuator. A single force transducer is positioned at a point between a mount for the motor and an output of the actuator. This force transducer generates a force signal, based on deflection of the elastic element, that indicates force applied by the elastic element to an output of the actuator. An active feedback force control loop is connected between the force transducer and the motor for controlling the motor. This motor control is based on the force signal to deflect the elastic element an amount that produces a desired actuator output force. The produced output force is substantially independent of load motion. The invention also provides a torsional spring consisting of a flexible structure having at least three flat sections each connected integrally with and extending radially from a central section. Each flat section extends axially along the central section from a distal end of the central section to a proximal end of the central section. 30 figs.

Elastic actuator for precise force control

DOEpatents

Pratt, Gill A.; Williamson, Matthew M.

1997-07-22

The invention provides an elastic actuator consisting of a motor and a motor drive transmission connected at an output of the motor. An elastic element is connected in series with the motor drive transmission, and this elastic element is positioned to alone support the full weight of any load connected at an output of the actuator. A single force transducer is positioned at a point between a mount for the motor and an output of the actuator. This force transducer generates a force signal, based on deflection of the elastic element, that indicates force applied by the elastic element to an output of the actuator. An active feedback force control loop is connected between the force transducer and the motor for controlling the motor. This motor control is based on the force signal to deflect the elastic element an amount that produces a desired actuator output force. The produced output force is substantially independent of load motion. The invention also provides a torsional spring consisting of a flexible structure having at least three flat sections each connected integrally with and extending radially from a central section. Each flat section extends axially along the central section from a distal end of the central section to a proximal end of the central section.

Transitioning from Faculty-Led Lecture to Student-Centered Field Learning Facilitated by Near-Peer Mentors: Preliminary Findings from the GeoFORCE/ STEMFORCE Program.

NASA Astrophysics Data System (ADS)

Berry, M.; Wright, V. D.; Ellins, K. K.; Browder, M. G. J.; Castillo, R.; Kotowski, A. J.; Libarkin, J. C.; Lu, J.; Maredia, N.; Butler, N.

2017-12-01

GeoFORCE Texas, a geology-based outreach program in the Jackson School of Geosciences, offers weeklong summer geology field based courses to secondary students from minority-serving high schools in Texas and the Bahamas. Students transitioning from eighth to ninth grade are recruited into the program and ideally remain in GeoFORCE for four years. The program aims to empower underrepresented students by exposing them to experiences intended to inspire them to pursue geoscience or other STEM careers. Since the program's inception in 2005, GeoFORCE Texas has relied on a mix of classroom lectures delivered by a geoscience faculty member and time in the field. Early research findings from a National Science Foundation-sponsored GeoPaths-IMPACT project are influencing the evolution of field instruction away from the faculty-led lecture model to student-centered learning that may improve students' grasp of key geological concepts. The eleventh and twelfth grade programs are shifting towards this strategy. Each trip is facilitated by a seven-person team comprised of a geoscience graduate student, master teachers, four undergraduate geology students, and preservice teachers. Members of the instructional team reflected the racial, ethnic, and cultural diversity that the geoscience strives to achieve; all are excellent role models for GeoFORCE students. The outcome of the most recent Central Texas twelfth grade trip, which used a student-centered, project-based approach, was especially noteworthy. Each group was given a topic to apply to what they saw in the field, such as fluvial systems, cultural significance, or geohazards, etc., and present in any manner in front of peers and a panel of geoscience experts. Students used the latest presentation technology available to them (e.g. Prezi, iMovies) and sketches and site notes from field stops. The final presentations were clear, informative, and entertaining. It can be concluded that the students were more engaged with the peer-teaching method than in prior years when they read the field manuals. Knowing they had to produce a presentation gave them motivation to focus and absorb information. They successfully took their new geological knowledge and applied existing skillsets that will be useful for college and, hopefully, a future career in geosciences or STEM field.

Aligning the magnetic field of a linear induction accelerator with a low-energy electron beam

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

Clark, J.C.; Deadrick, F.J.; Kallman, J.S.

1989-03-10

The Experimental Test Accelerator II (ETA-II) linear induction accelerator at Lawrence Livermore National Laboratory uses a solenoid magnet in each acceleration cell to focus and transport an electron beam over the length of the accelerator. To control growth of the corkscrew mode the magnetic field must be precisely aligned over the full length of the accelerate. Concentric with each solenoid magnet is sine/cosmic-wound correction coil to steer the beam and correct field errors. A low-energy electron probe traces the central flux line through the accelerator referenced to a mechanical axis that is defined by a copropagating laser beam. Correction coilsmore » are activated to force the central flux line to cross the mechanical axis at the end of each acceleration cell. The ratios of correction coil currents determined by the low-energy electron probe are then kept fixed to correct for field errors during normal operation with an accelerated beam. We describe the construction of the low-energy electron probe and report the results of experiments we conducted to measure magnetic alignment with and without the correction coils activated. 5 refs., 3 figs.« less

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.

PubMed

Schappals, Michael; Mecklenfeld, Andreas; Kröger, Leif; Botan, Vitalie; Köster, Andreas; Stephan, Simon; García, Edder J; Rutkai, Gabor; Raabe, Gabriele; Klein, Peter; Leonhard, Kai; Glass, Colin W; Lenhard, Johannes; Vrabec, Jadran; Hasse, Hans

2017-09-12

Thermodynamic properties are often modeled by classical force fields which describe the interactions on the atomistic scale. Molecular simulations are used for retrieving thermodynamic data from such models, and many simulation techniques and computer codes are available for that purpose. In the present round robin study, the following fundamental question is addressed: Will different user groups working with different simulation codes obtain coinciding results within the statistical uncertainty of their data? A set of 24 simple simulation tasks is defined and solved by five user groups working with eight molecular simulation codes: DL_POLY, GROMACS, IMC, LAMMPS, ms2, NAMD, Tinker, and TOWHEE. Each task consists of the definition of (1) a pure fluid that is described by a force field and (2) the conditions under which that property is to be determined. The fluids are four simple alkanes: ethane, propane, n-butane, and iso-butane. All force fields consider internal degrees of freedom: OPLS, TraPPE, and a modified OPLS version with bond stretching vibrations. Density and potential energy are determined as a function of temperature and pressure on a grid which is specified such that all states are liquid. The user groups worked independently and reported their results to a central instance. The full set of results was disclosed to all user groups only at the end of the study. During the study, the central instance gave only qualitative feedback. The results reveal the challenges of carrying out molecular simulations. Several iterations were needed to eliminate gross errors. For most simulation tasks, the remaining deviations between the results of the different groups are acceptable from a practical standpoint, but they are often outside of the statistical errors of the individual simulation data. However, there are also cases where the deviations are unacceptable. This study highlights similarities between computer experiments and laboratory experiments, which are both subject not only to statistical error but also to systematic error.

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).

Formation of well-mixed warm water column in central Bohai Sea during summer: Role of high-frequency atmospheric forcing

NASA Astrophysics Data System (ADS)

Ma, Weiwei; Wan, Xiuquan; Wang, Zhankun; Liu, Yulong; Wan, Kai

2017-12-01

The influence of high-frequency atmospheric forcing on the formation of a well-mixed summer warm water column in the central Bohai Sea is investigated comparing model simulations driven by daily surface forcing and those using monthly forcing data. In the absence of high-frequency atmospheric forcing, numerical simulations have repeatedly failed to reproduce this vertically uniform column of warm water measured over the past 35 years. However, high-frequency surface forcing is found to strongly influence the structure and distribution of the well-mixed warm water column, and simulations are in good agreement with observations. Results show that high frequency forcing enhances vertical mixing over the central bank, intensifies downward heat transport, and homogenizes the water column to form the Bohai central warm column. Evidence presented shows that high frequency forcing plays a dominant role in the formation of the well-mixed warm water column in summer, even without the effects of tidal and surface wave mixing. The present study thus provides a practical and rational way of further improving the performance of oceanic simulations in the Bohai Sea and can be used to adjust parameterization schemes of ocean models.

Tensor Fermi liquid parameters in nuclear matter from chiral effective field theory

NASA Astrophysics Data System (ADS)

Holt, J. W.; Kaiser, N.; Whitehead, T. R.

2018-05-01

We compute from chiral two- and three-body forces the complete quasiparticle interaction in symmetric nuclear matter up to twice nuclear matter saturation density. Second-order perturbative contributions that account for Pauli blocking and medium polarization are included, allowing for an exploration of the full set of central and noncentral operator structures permitted by symmetries and the long-wavelength limit. At the Hartree-Fock level, the next-to-next-to-leading order three-nucleon force contributes to all noncentral interactions, and their strengths grow approximately linearly with the nucleon density up to that of saturated nuclear matter. Three-body forces are shown to enhance the already strong proton-neutron effective tensor interaction, while the corresponding like-particle tensor force remains small. We also find a large isovector cross-vector interaction but small center-of-mass tensor interactions in the isoscalar and isovector channels. The convergence of the expansion of the noncentral quasiparticle interaction in Landau parameters and Legendre polynomials is studied in detail.

Cross-shaped torsional spring

DOEpatents

Williamson, M.M.; Pratt, G.A.

1999-06-08

The invention provides an elastic actuator consisting of a motor and a motor drive transmission connected at an output of the motor. An elastic element is connected in series with the motor drive transmission, and this elastic element is positioned to alone support the full weight of any load connected at an output of the actuator. A single force transducer is positioned at a point between a mount for the motor and an output of the actuator. This force transducer generates a force signal, based on deflection of the elastic element, that indicates force applied by the elastic element to an output of the actuator. An active feedback force control loop is connected between the force transducer and the motor for controlling the motor. This motor control is based on the force signal to deflect the elastic element an amount that produces a desired actuator output force. The produced output force is substantially independent of load motion. The invention also provides a torsional spring consisting of a flexible structure having at least three flat sections each connected integrally with and extending radially from a central section. Each flat section extends axially along the central section from a distal end of the central section to a proximal end of the central section. 30 figs.

Response of the Kuroshio Extension path state to near-term global warming in CMIP5 experiments with MIROC4h

NASA Astrophysics Data System (ADS)

Li, Rui; Jing, Zhao; Chen, Zhaohui; Wu, Lixin

2017-04-01

In this study, responses of the Kuroshio Extension (KE) path state to near-term (2006-2035) global warming are investigated using a Kuroshio-resolving atmosphere-ocean coupled model. Under the representative concentration pathway 4.5 (RCP4.5) forcing, the KE system is intensified and its path state tends to move northward and becomes more stable. It is suggested that the local anticyclonic wind stress anomalies in the KE region favor the spin-up of the southern recirculation gyre, and the remote effect induced by the anticyclonic wind stress anomalies over the central and eastern midlatitude North Pacific also contributes to the stabilization of the KE system substantially. The dominant role of wind stress forcing on KE variability under near-term global warming is further confirmed by adopting a linear 1.5 layer reduced-gravity model forced by wind stress curl field from the present climate model. It is also found that the main contributing longitudinal band for KE index (KEI) moves westward in response to the warmed climate. This results from the northwestward expansion of the large-scale sea level pressure (SLP) field.

Mapping the Influence of Prior Tectonism on Seismicity in the Central and Eastern US

NASA Astrophysics Data System (ADS)

Boyd, O. S.; Levandowski, W.; Ramirez-Guzman, L.; Zellman, M.; Briggs, R.

2015-12-01

From the Atlantic margin to the Rockies, most earthquakes in the central and eastern U.S. occur in ancient tectonic zones, yet many such features have been historically quiescent. If all intraplate stress were transferred from plate boundaries or bases, the stress field would be broadly uniform, with all well-oriented faults equally likely to slip. But faults are not the only product of tectonism; intrusions, metamorphism, or any number of other alterations may modify crustal and/or upper mantle density, leaving behind lithostatic pressure gradients that can locally elevate or reduce stress on faults. With data provided by Earthscope, we are working to map lithospheric density across the U.S. and to quantify gravitational body-forces using analytical and finite-element methods. Regional-scale 3D models show that gravitational forces focus seismicity and reorient principal stress both in the New Madrid seismic zone and the western Great Plains. Sedimentary fill and low elevation encourage Reelfoot Rift-normal contraction, yet along-strike variations in lower crustal density rotate body-forces beneath New Madrid to interfere constructively with far-field compression, augmenting differential stress by 5-10 MPa. On the plains of SE Colorado and SE Wyoming, the Cheraw and Wheatland/Whalen faults collocate with multiply reactivated Proterozoic sutures, enigmatic Quaternary extension, and focused seismicity with regionally anomalous NW-SE moment tensor T-axes. Earthscope data help reveal anomalously buoyant lower crust beneath each suture -­- which we hypothesize reflects hydration by Farallon slab-derived fluids that have preferentially migrated along ancient fracture networks -- that generates 10 MPa of localized suture-normal tension, consistent with geomorphic strain- and seismic stress-indicators. As continent-wide seismic models emerge from Earthscope data, we will continue to map regions where inherited structures encourage intraplate seismicity.

Earth Observations taken by the Expedition 14 crew

NASA Image and Video Library

2006-11-07

ISS014-E-07480 (11 Nov. 2006) --- Dyess Air Force Base is featured in this image photographed by an Expedition 14 crewmember on the International Space Station. Dyess Air Force Base, located near the central Texas city of Abilene, is the home of the 7th Bomb Wing and 317th Airlift Groups of the United States Air Force. The Base also conducts all initial Air Force combat crew training for the B-1B Lancer aircraft. The main runway is approximately 5 kilometers in length to accommodate the large bombers and cargo aircraft at the base -- many of which are parked in parallel rows on the base tarmac. Lieutenant Colonel William E. Dyess, for whom the base is named, was a highly decorated pilot, squadron commander, and prisoner of war during World War II. The nearby town of Tye, Texas was established by the Texas and Pacific Railway in 1881, and expanded considerably following reactivation of a former air field as Dyess Air Force Base in 1956. Airfields and airports are useful sites for astronauts to hone their long camera lens photographic technique to acquire high resolution images. The sharp contrast between highly reflective linear features, such as runways, with darker agricultural fields and undisturbed land allows fine focusing of the cameras. This on-the-job training is key for obtaining high resolution imagery of Earth, as well as acquiring inspection photographs of space shuttle thermal protection tiles during continuing missions to the International Space Station.

Analysis of borehole televiewer measurements in the Vorotilov drillhole, Russia - First results

USGS Publications Warehouse

Huber, K.; Fuchs, K.; Palmer, J.; Roth, F.; Khakhaev, B.N.; Van-Kin, L. E.; Pevzner, L.A.; Hickman, S.; Moos, D.; Zoback, M.D.; Schmitt, D.

1997-01-01

In the Eurasian part of the World Stress Map almost the whole region east of the Tornquist-Teisseyre line is terra incognita. The closure of this information gap is of fundamental importance to the understanding of the geodynamics of the Eurasian continent. A detailed analysis of stress-induced wellbore breakouts has been performed over a 4.1-km-long depth interval in the Vorotilov drillhole (VGS). The borehole is located in the central part of the Russian platform, right in the center of the Vorotilov meteorite impact crater 60 km to the NNE of the city of Nizni Novgorod. An ultrasonic borehole televiewer (BHTV) was used to obtain high-resolution acoustical images from the borehole wall. With an interactive system for analyzing BHTV data the azimuth and shape of borehole breakouts occurring in the depth range of 1.3-4.8 km were analyzed. A statistical analysis of the resulting orientation profile of the breakout azimuths yields an overall direction of the maximum horizontal principal stress SH of N 137??E ?? 15??. Variations of breakout orientation with depth ranging from a few degrees up to more than 90?? are seen on various depth scales. The observed stress direction of N 137??E agrees very well with the average SH orientation of N 145??E in Central Europe. If this measurement is taken as representative for the Russian platform, the stress field in Russia is only slightly rotated in comparison to Central Europe. This can possibly be interpreted as indicative for the stress field to be governed by broad scale tectonic forces, such as a strong contribution from the forces exerted by the collision zone in the Alpine-Himalayan belt and by the Mid-Atlantic ridge.

The analysis of influence of field of co-rotation on motion of submicronic particles in the Earth's plasmasphere

NASA Astrophysics Data System (ADS)

Yakovlev, A. B.

2018-05-01

The analysis of the motion of micro-particles with radii of several dozens of nanometers in the Earth's plasmasphere has confirmed that the earlier proved statement about conservation of the form for an orbit of a particle with constant electric charge which moves in superposition of the central gravitational field and the field of a magnetic dipole is true also for the case of a quasi-equilibrium electric charge. For a wide range of altitudes and the sizes of micro-particles other forces that act on the charged grain make considerably smaller impact on its motion. On the basis of numerical simulation it has been shown that for motion in an equatorial plane the field of co-rotation leads to very small monotonous growth of the semimajor axis and an orbit eccentricity, and for not-equatorial orbits there are fluctuations of the semimajor axis, an eccentricity and an inclination of an orbit with the period that considerably exceeds the period of orbital motion. In this paper, on the basis of the analysis of the canonical equations of the motion of a micro-particle in superposition of the central gravitational field and the field of co-rotation the explanation of the time dependences obtained numerically for the basic characteristics of an orbit of a micro-particle is proposed.

Cavity method for force transmission in jammed disordered packings of hard particles.

PubMed

Bo, Lin; Mari, Romain; Song, Chaoming; Makse, Hernán A

2014-10-07

The force distribution of jammed disordered packings has always been considered a central object in the physics of granular materials. However, many of its features are poorly understood. In particular, analytic relations to other key macroscopic properties of jammed matter, such as the contact network and its coordination number, are still lacking. Here we develop a mean-field theory for this problem, based on the consideration of the contact network as a random graph where the force transmission becomes a constraint satisfaction problem. We can thus use the cavity method developed in the past few decades within the statistical physics of spin glasses and hard computer science problems. This method allows us to compute the force distribution P(f) for random packings of hard particles of any shape, with or without friction. We find a new signature of jamming in the small force behavior P(f) ∼ f(θ), whose exponent has attracted recent active interest: we find a finite value for P(f = 0), along with θ = 0. Furthermore, we relate the force distribution to a lower bound of the average coordination number z[combining macron](μ) of jammed packings of frictional spheres with coefficient μ. This bridges the gap between the two known isostatic limits z[combining macron]c (μ = 0) = 2D (in dimension D) and z[combining macron]c(μ → ∞) = D + 1 by extending the naive Maxwell's counting argument to frictional spheres. The theoretical framework describes different types of systems, such as non-spherical objects in arbitrary dimensions, providing a common mean-field scenario to investigate force transmission, contact networks and coordination numbers of jammed disordered packings.

GNSS orbit determination by precise modeling of non-gravitational forces acting on satellite's body

NASA Astrophysics Data System (ADS)

Wielgosz, Agata; Kalarus, Maciej; Liwosz, Tomasz

2016-04-01

Satellites orbiting around Earth are affected by gravitational forces and non-gravitational perturbations (NGP). While the perturbations caused by gravitational forces, which are due to central body gravity (including high-precision geopotential field) and its changes (due to secular variations and tides), solar bodies attraction and relativistic effects are well-modeled, the perturbations caused by the non-gravitational forces are the most limiting factor in Precise Orbit Determination (POD). In this work we focused on very precise non-gravitational force modeling for medium Earth orbit satellites by applying the various models of solar radiation pressure including changes in solar irradiance and Earth/Moon shadow transition, Earth albedo and thermal radiation. For computing influence of aforementioned forces on spacecraft the analytical box-wing satellite model was applied. Smaller effects like antenna thrust or spacecraft thermal radiation were also included. In the process of orbit determination we compared the orbit with analytically computed NGP with the standard procedure in which CODE model is fitted for NGP recovery. We considered satellites from several systems and on different orbits and for different periods: when the satellite is all the time in full sunlight and when transits the umbra and penumbra regions.

Effects of a Finger Tapping Fatiguing Task on M1-Intracortical Inhibition and Central Drive to the Muscle.

PubMed

Madrid, Antonio; Madinabeitia-Mancebo, Elena; Cudeiro, Javier; Arias, Pablo

2018-06-19

The central drive to the muscle reduces when muscle force wanes during sustained MVC, and this is generally considered the neurophysiological footprint of central fatigue. The question is if force loss and the failure of central drive to the muscle are responsible mechanisms of fatigue induced by un-resisted repetitive movements. In various experimental blocks, we validated a 3D-printed hand-fixation system permitting the execution of finger-tapping and maximal voluntary contractions (MVC). Subsequently, we checked the suitability of the system to test the level of central drive to the muscle and developed an algorithm to test it at the MVC force plateau. Our main results show that the maximum rate of finger-tapping dropped at 30 s, while the excitability of inhibitory M1-intracortical circuits and corticospinal excitability increased (all by approximately 15%). Furthermore, values obtained immediately after finger-tapping showed that MVC force and the level of central drive to the muscle remained unchanged. Our data suggest that force and central drive to the muscle are not determinants of fatigue induced by short-lasting un-resisted repetitive finger movements, even in the presence of increased inhibition of the motor cortex. According to literature, this profile might be different in longer-lasting, more complex and/or resisted repetitive movements.

Histologic anatomy of the lesser metatarsophalangeal joint plantar plate.

PubMed

Gregg, J; Marks, P; Silberstein, M; Schneider, T; Kerr, J

2007-03-01

The plantar plate is the fibrocartilaginous structure that supports the ball of the foot, withstanding considerable compressive and tensile forces. This study describes the morphology of the plantar plate in order to understand its function and the pathologic disorders associated with it. Eight lesser metatarsophalangeal joint plantar plates from three soft-embalmed cadavers (74-92 years, two males, one female), and eight lesser metatarsophalangeal joint plantar plates from a fresh cadaver (19-year-old male) were obtained for histology assessment. Paraffin sections (10 microm) in the longitudinal and transverse planes were analyzed with bright-field and polarized light microscopy. The central plantar plate collagen bundles run in the longitudinal plane with varying degrees of undulation. The plantar plate borders run transversely and merge with collateral ligaments and the deep transverse intermetatarsal ligament. Bright-field microscopic evaluation shows the plantar aspect of the plantar plate becomes ligament-like the further distally it tapers, containing fewer chondrocytes, and a greater abundance of fibroblasts. The enthesis reveals longitudinal and interwoven collagen bundles entering the proximal phalanx with multiple interdigitations. Longer interdigitations centrally compared to the dorsal and plantar aspects suggest that the central fibers experience the greatest loads.

Present-day deformation across the Basin and Range Province, western United States

USGS Publications Warehouse

Thatcher, W.; Foulger, G.R.; Julian, B.R.; Svarc, J.; Quilty, E.; Bawden, G.W.

1999-01-01

The distribution of deformation within the Basin and Range province was determined from 1992, 1996, and 1998 surveys of a dense, 800-kilometer- aperture, Global Positioning System network, Internal deformation generally follows the pattern of Holocene fault distribution and is concentrated near the western extremity of the province, with lesser amounts focused near the eastern boundary. Little net deformation occurs across the central 500 kilometers of the network in western Utah and eastern Nevada. Concentration of deformation adjacent to the rigid Sierra Nevada block indicates that external plate-driving forces play an important role in driving deformation, modulating the extensional stress field generated by internal buoyancy forces that are due to lateral density gradients and topography near the province boundaries.

Contributions of Subsurface Cortical Modulations to Discrimination of Executed and Imagined Grasp Forces through Stereoelectroencephalography

PubMed Central

Murphy, Brian A.; Miller, Jonathan P.; Gunalan, Kabilar; Ajiboye, A. Bolu

2016-01-01

Stereoelectroencephalographic (SEEG) depth electrodes have the potential to record neural activity from deep brain structures not easily reached with other intracranial recording technologies. SEEG electrodes were placed through deep cortical structures including central sulcus and insular cortex. In order to observe changes in frequency band modulation, participants performed force matching trials at three distinct force levels using two different grasp configurations: a power grasp and a lateral pinch. Signals from these deeper structures were found to contain information useful for distinguishing force from rest trials as well as different force levels in some participants. High frequency components along with alpha and beta bands recorded from electrodes located near the primary motor cortex wall of central sulcus and electrodes passing through sensory cortex were found to be the most useful for classification of force versus rest although one participant did have significant modulation in the insular cortex. This study electrophysiologically corroborates with previous imaging studies that show force-related modulation occurs inside of central sulcus and insular cortex. The results of this work suggest that depth electrodes could be useful tools for investigating the functions of deeper brain structures as well as showing that central sulcus and insular cortex may contain neural signals that could be used for control of a grasp force BMI. PMID:26963246

Vaginal yeast infections while deployed in Southwest/Central Asia, active component females, U.S. Armed Forces, 2008-2013.

PubMed

2014-08-01

In field settings, female service members may not have adequate access to bathrooms, showers, laundry, or sanitary products necessary to maintain adequate feminine hygiene; therefore, service women may be at risk for vaginal yeast infections while deployed. During the 6-year surveillance period, nearly 3,000 U.S. military service women were diagnosed with at least one clinically significant yeast infection while supporting combat operations in Southwest/Central Asia. The crude overall incidence rate was 35.1 per 1,000 person-years (p-yrs). Overall incidence rates were higher among black, non-Hispanic service women, and among those in the Army and Air Force, in enlisted grades, and in communications/intelligence and motor transport occupations. The yearly rate of yeast infections was relatively stable from 2008 through 2010, then decreased in 2011 through 2013. Prior to deploying to austere operational settings, female service members should be provided practical and useful information, realistic training, and material support to decrease the risk of acquiring and increase the effectiveness of treating clinically and military operationally significant yeast infections.

Oxide nanoelectronics on demand.

PubMed

Cen, Cheng; Thiel, Stefan; Mannhart, Jochen; Levy, Jeremy

2009-02-20

Electronic confinement at nanoscale dimensions remains a central means of science and technology. We demonstrate nanoscale lateral confinement of a quasi-two-dimensional electron gas at a lanthanum aluminate-strontium titanate interface. Control of this confinement using an atomic force microscope lithography technique enabled us to create tunnel junctions and field-effect transistors with characteristic dimensions as small as 2 nanometers. These electronic devices can be modified or erased without the need for complex lithographic procedures. Our on-demand nanoelectronics fabrication platform has the potential for widespread technological application.

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

Is the notion of central fatigue based on a solid foundation?

PubMed

Contessa, Paola; Puleo, Alessio; De Luca, Carlo J

2016-02-01

Exercise-induced muscle fatigue has been shown to be the consequence of peripheral factors that impair muscle fiber contractile mechanisms. Central factors arising within the central nervous system have also been hypothesized to induce muscle fatigue, but no direct empirical evidence that is causally associated to reduction of muscle force-generating capability has yet been reported. We developed a simulation model to investigate whether peripheral factors of muscle fatigue are sufficient to explain the muscle force behavior observed during empirical studies of fatiguing voluntary contractions, which is commonly attributed to central factors. Peripheral factors of muscle fatigue were included in the model as a time-dependent decrease in the amplitude of the motor unit force twitches. Our simulation study indicated that the force behavior commonly attributed to central fatigue could be explained solely by peripheral factors during simulated fatiguing submaximal voluntary contractions. It also revealed important flaws regarding the use of the interpolated twitch response from electrical stimulation of the muscle as a means for assessing central fatigue. Our analysis does not directly refute the concept of central fatigue. However, it raises important concerns about the manner in which it is measured and about the interpretation of the commonly accepted causes of central fatigue and questions the very need for the existence of central fatigue. Copyright © 2016 the American Physiological Society.

Near-field multiple traps of paraxial acoustic vortices with strengthened gradient force generated by sector transducer array

NASA Astrophysics Data System (ADS)

Wang, Qingdong; Li, Yuzhi; Ma, Qingyu; Guo, Gepu; Tu, Juan; Zhang, Dong

2018-01-01

In order to improve the capability of particle trapping close to the source plane, theoretical and experimental studies on near-field multiple traps of paraxial acoustic vortices (AVs) with a strengthened acoustic gradient force (AGF) generated by a sector transducer array were conducted. By applying the integration of point source radiation, numerical simulations for the acoustic fields generated by the sector transducer array were conducted and compared with those produced by the circular transducer array. It was proved that strengthened AGFs of near-field multiple AVs with higher peak pressures and smaller vortex radii could be produced by the sector transducer array with a small topological charge. The axial distributions of the equivalent potential gradient indicated that the AGFs of paraxial AVs in the near field were much higher than those in the far field, and the distances at the near-field vortex antinodes were also proved to be the ideal trapping positions with relatively higher AGFs. With the established 8-channel AV generation system, theoretical studies were also verified by the experimental measurements of pressure and phase for AVs with various topological charges. The formation of near-field multiple paraxial AVs was verified by the cross-sectional circular pressure distributions with perfect phase spirals around central pressure nulls, and was also proved by the vortex nodes and antinodes along the center axis. The favorable results demonstrated the feasibility of generating near-field multiple traps of paraxial AVs with strengthened AGF using the sector transducer array, and suggested the potential applications of close-range particle trapping in biomedical engineering.

Opto-Mechanical Design of FIR Diagnostic System for C-2W

NASA Astrophysics Data System (ADS)

Beall, Michael; Deng, B. H.; Settles, G.; Rouillard, M.; Schroeder, J.; Gota, H.; Thompson, M.; Snitchler, G.; Ziaei, S.; the TAE Team

2016-10-01

The goal of the C-2W far-infrared (FIR) diagnostic system is to provide highly accurate, simultaneous polarimetry and interferometry information about the generation, equilibrium and time evolution of the advanced beam-driven field-reversed configuration (FRC). Thorough spatial coverage of the confinement vessel will be provided by a set of 14 chords at the central plane, with half of the chords tilted at a 15°angle to provide additional polarimetry information. Due to the very low (<.5°) Faraday rotation expected in the field-reversed plasma, the system has a design goal of .25 μm maximum allowable vibration over the lifetime of the shot. Due to large eddy-current forces from simulation of magnetic-field ramp-up, a non-metallic canvas phenolic material has been selected for the primary breadboards, which are mounted on a rigid, sand-filled support structure. Given the size of the structure and the magnetic impact, the support structure does not use pneumatic or mechanical isolation. Dynamic vibration analysis with Ansys, based on measurements of local ground vibration and simulations of magnetic forces, predicts that the system will meet the design goal.

Modeling surface trapped river plumes: A sensitivity study

USGS Publications Warehouse

Hyatt, Jason; Signell, Richard P.

2000-01-01

To better understand the requirements for realistic regional simulation of river plumes in the Gulf of Maine, we test the sensitivity of the Blumberg-Mellor hydrodynamic model to choice of advection scheme, grid resolution, and wind, using idealized geometry and forcing. The test case discharges 1500 m3/s of fresh water into a uniform 32 psu ocean along a straight shelf at 43?? north. The water depth is 15 m at the coast and increases linearly to 190 m at a distance 100 km offshore. Constant discharge runs are conducted in the presence of ambient alongshore current and with and without periodic alongshore wind forcing. Advection methods tested are CENTRAL, UPWIND, the standard Smolarkiewicz MPDATA and a recursive MPDATA scheme. For the no-wind runs, the UPWIND advection scheme performs poorly for grid resolutions typically used in regional simulations (grid spacing of 1-2 km, comparable to or slightly less than the internal Rossby radius, and vertical resolution of 10% of the water column), damping out much of the plume structure. The CENTRAL difference scheme also has problems when wind forcing is neglected, and generates too much structure, shedding eddies of numerical origin. When a weak 5 cm/s ambient current is present in the no-wind case, both the CENTRAL and standard MPDATA schemes produce a false fresh- and dense-water source just upstream of the river inflow due to a standing two-grid length oscillation in the salinity field. The recursive MPDATA scheme completely eliminates the false dense water source, and produces results closest to the grid-converged solution. The results are shown to be very sensitive to vertical grid resolution, and the presence of wind forcing dramatically changes the nature of the plume simulations. The implication of these idealized tests for realistic simulations is discussed, as well as ramifications on previous studies of idealized plume models.

Calculation of Non-Bonded Forces Due to Sliding of Bundled Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Frankland, S. J. V.; Bandorawalla, T.; Gates, T. S.

2003-01-01

An important consideration for load transfer in bundles of single-walled carbon nanotubes is the nonbonded (van der Waals) forces between the nanotubes and their effect on axial sliding of the nanotubes relative to each other. In this research, the non-bonded forces in a bundle of seven hexagonally packed (10,10) single-walled carbon nanotubes are represented as an axial force applied to the central nanotube. A simple model, based on momentum balance, is developed to describe the velocity response of the central nanotube to the applied force. The model is verified by comparing its velocity predictions with molecular dynamics simulations that were performed on the bundle with different force histories applied to the central nanotube. The model was found to quantitatively predict the nanotube velocities obtained from the molecular dynamics simulations. Both the model and the simulations predict a threshold force at which the nanotube releases from the bundle. This force converts to a shear yield strength of 10.5-11.0 MPa for (10,10) nanotubes in a bundle.

The role of non-ionizing radiation pressure in star formation: the stability of cores and filaments

NASA Astrophysics Data System (ADS)

Seo, Young Min; Youdin, Andrew N.

2016-09-01

Stars form when filaments and dense cores in molecular clouds fragment and collapse due to self-gravity. In the most basic analyses of gravitational stability, the competition between self-gravity and thermal pressure sets the critical (I.e. maximum stable) mass of spheres and the critical line density of cylinders. Previous work has considered additional support from magnetic fields and turbulence. Here, we consider the effects of non-ionizing radiation, specifically the inward radiation pressure force that acts on dense structures embedded in an isotropic radiation field. Using hydrostatic, isothermal models, we find that irradiation lowers the critical mass and line density for gravitational collapse, and can thus act as a trigger for star formation. For structures with moderate central densities, ˜103 cm-3, the interstellar radiation field in the Solar vicinity has an order unity effect on stability thresholds. For more evolved objects with higher central densities, a significant lowering of stability thresholds requires stronger irradiation, as can be found closer to the Galactic centre or near stellar associations. Even when strong sources of ionizing radiation are absent or extincted, our study shows that interstellar irradiation can significantly influence the star formation process.

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.

Centrifugally activated bearing for high-speed rotating machinery

DOEpatents

Post, Richard F.

1994-01-01

A centrifugally activated bearing is disclosed. The bearing includes an annular member that extends laterally and radially from a central axis. A rotating member that rotates about the central axis relative to the annular member is also included. The rotating member has an interior chamber that surrounds the central axis and in which the annular member is suspended. Furthermore, the interior chamber has a concave shape for retaining a lubricant therein while the rotating member is at rest and for retaining a lubricant therein while the rotating member is rotating. The concave shape is such that while the rotating member is rotating a centrifugal force causes a lubricant to be forced away from the central axis to form a cylindrical surface having an axis collinear with the central axis. This centrifugally displaced lubricant provides restoring forces to counteract lateral displacement during operation.

The Midlatitude Continental Convective Clouds Experiment (MC3E) sounding network: operations, processing and analysis

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

Jensen, M. P.; Toto, T.; Troyan, D.

2015-01-01

The Midlatitude Continental Convective Clouds Experiment (MC3E) took place during the spring of 2011 centered in north-central Oklahoma, USA. The main goal of this field campaign was to capture the dynamical and microphysical characteristics of precipitating convective systems in the US Central Plains. A major component of the campaign was a six-site radiosonde array designed to capture the large-scale variability of the atmospheric state with the intent of deriving model forcing data sets. Over the course of the 46-day MC3E campaign, a total of 1362 radiosondes were launched from the enhanced sonde network. This manuscript provides details on the instrumentationmore » used as part of the sounding array, the data processing activities including quality checks and humidity bias corrections and an analysis of the impacts of bias correction and algorithm assumptions on the determination of convective levels and indices. It is found that corrections for known radiosonde humidity biases and assumptions regarding the characteristics of the surface convective parcel result in significant differences in the derived values of convective levels and indices in many soundings. In addition, the impact of including the humidity corrections and quality controls on the thermodynamic profiles that are used in the derivation of a large-scale model forcing data set are investigated. The results show a significant impact on the derived large-scale vertical velocity field illustrating the importance of addressing these humidity biases.« less

The Midlatitude Continental Convective Clouds Experiment (MC3E) sounding network: operations, processing and analysis

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

Jensen, M. P.; Toto, T.; Troyan, D.

2015-01-27

The Midlatitude Continental Convective Clouds Experiment (MC3E) took place during the spring of 2011 centered in north-central Oklahoma, USA. The main goal of this field campaign was to capture the dynamical and microphysical characteristics of precipitating convective systems in the US Central Plains. A major component of the campaign was a six-site radiosonde array designed to capture the large-scale variability of the atmospheric state with the intent of deriving model forcing data sets. Over the course of the 46-day MC3E campaign, a total of 1362 radiosondes were launched from the enhanced sonde network. This manuscript provides details on the instrumentationmore » used as part of the sounding array, the data processing activities including quality checks and humidity bias corrections and an analysis of the impacts of bias correction and algorithm assumptions on the determination of convective levels and indices. It is found that corrections for known radiosonde humidity biases and assumptions regarding the characteristics of the surface convective parcel result in significant differences in the derived values of convective levels and indices in many soundings. In addition, the impact of including the humidity corrections and quality controls on the thermodynamic profiles that are used in the derivation of a large-scale model forcing data set are investigated. The results show a significant impact on the derived large-scale vertical velocity field illustrating the importance of addressing these humidity biases.« less

Service life of counter-current chromatography coils.

PubMed

Conway, Walter D

2007-06-01

A multilayer coil of PTFE tubing, which failed after being used each workday for about 3 years in a type J centrifuge, was examined. Two types of defects were found. One, called crazes, occurs throughout the coil and does not leak initially, but may eventually lead to a short, axially oriented slit. Another, called indentations, is seen primarily in the innermost and other nearby layers. They are elongated, about 5 mm, indentations, usually on the central side of the tubing. These eventually crack and leak. PTFE tubing is permeable to air and hexane and expands by more than 1% when immersed in hexane, heptane or chloroform for a few days. It is suggested that the crazes result from exposure of the somewhat flexible tubing to the undulating centripetal force field in the coil-planet centrifuge, especially when further softened by solvent absorption. The indentations may result from carriage of the excess tubing length, created by solvent absorption, from the coil periphery to the coil center by the centripetal force field, which continuously travels from the peripheral tail to the central head of the coil. A 1% increase in coil length creates 74 cm of excess tubing in the 160-ml coils examined in this study. It is suggested that fluorinated ethylene propylene (FEP) tubing, especially when etched on the outside, may provide more stable CCC coils, since its expansion when exposed to organic solvents is 0.1 or less than that of PTFE.

Study of Two Successive Three-ribbon Solar Flares on 2012 July 6

NASA Astrophysics Data System (ADS)

Wang, Haimin; Liu, Chang; Deng, Na; Zeng, Zhicheng; Xu, Yan; Jing, Ju; Cao, Wenda

2014-01-01

This Letter reports two rarely observed three-ribbon flares (M1.9 and C9.2) on 2012 July 6 in NOAA AR 11515, which we found using Hα observations of 0.''1 resolution from the New Solar Telescope and Ca II H images from Hinode. The flaring site is characterized by an intriguing "fish-bone-like" morphology evidenced by both Hα images and a nonlinear force-free field (NLFFF) extrapolation, where two semi-parallel rows of low-lying, sheared loops connect an elongated, parasitic negative field with the sandwiching positive fields. The NLFFF model also shows that the two rows of loops are asymmetric in height and have opposite twists, and are enveloped by large-scale field lines including open fields. The two flares occurred in succession within half an hour and are located at the two ends of the flaring region. The three ribbons of each flare run parallel to the magnetic polarity inversion line, with the outer two lying in the positive field and the central one in the negative field. Both flares show surge-like flows in Hα apparently toward the remote region, while the C9.2 flare is also accompanied by EUV jets possibly along the open field lines. Interestingly, the 12-25 keV hard X-ray sources of the C9.2 flare first line up with the central ribbon then shift to concentrate on the top of the higher branch of loops. These results are discussed in favor of reconnection along the coronal null line, producing the three flare ribbons and the associated ejections.

Study of Two Successive Three-ribbon Solar Flares Using BBSO/NST Observations

NASA Astrophysics Data System (ADS)

Wang, Haimin; Liu, Chang; Deng, Na; Zeng, Zhicheng; Xu, Yan; Jing, Ju; Cao, Wenda

2014-06-01

We studied two rarely observed three-ribbon flares (M1.9 and C9.2) on 2012 July 6 in NOAA AR 11515, which we found using Hα observations of 0.1 arcsec resolution from the New Solar Telescope and Ca II H images from Hinode. The flaring site is characterized by an intriguing "fish-bone-like" morphology evidenced by both Halpha images and a nonlinear force-free field (NLFFF) extrapolation, where two semi-parallel rows of low-lying, sheared loops connect an elongated, parasitic negative field with the sandwiching positive fields. The NLFFF model also shows that the two rows of loops are asymmetric in height and have opposite twists, and are enveloped by large-scale field lines including open fields. The two flares occurred in succession within half an hour and are located at the two ends of the flaring region. The three ribbons of each flare run parallel to the magnetic polarity inversion line, with the outer two lying in the positive field and the central one in the negative field. Both flares show surge-like flows in Halpha apparently toward the remote region, while the C9.2 flare is also accompanied by EUV jets possibly along the open field lines. Interestingly, the 12-25 keV hard X-ray sources of the C9.2 flare first line up with the central ribbon then shift to concentrate on the top of the higher branch of loops. These results are discussed in favor of reconnection along the coronal null line, producing the three flare ribbons and the associated ejections.

Modified Amber Force Field Correctly Models the Conformational Preference for Tandem GA pairs in RNA

PubMed Central

2015-01-01

Molecular mechanics with all-atom models was used to understand the conformational preference of tandem guanine-adenine (GA) noncanonical pairs in RNA. These tandem GA pairs play important roles in determining stability, flexibility, and structural dynamics of RNA tertiary structures. Previous solution structures showed that these tandem GA pairs adopt either imino (cis Watson–Crick/Watson–Crick A-G) or sheared (trans Hoogsteen/sugar edge A-G) conformations depending on the sequence and orientation of the adjacent closing base pairs. The solution structures (GCGGACGC)2 [Biochemistry, 1996, 35, 9677–9689] and (GCGGAUGC)2 [Biochemistry, 2007, 46, 1511–1522] demonstrate imino and sheared conformations for the two central GA pairs, respectively. These systems were studied using molecular dynamics and free energy change calculations for conformational changes, using umbrella sampling. For the structures to maintain their native conformations during molecular dynamics simulations, a modification to the standard Amber ff10 force field was required, which allowed the amino group of guanine to leave the plane of the base [J. Chem. Theory Comput., 2009, 5, 2088–2100] and form out-of-plane hydrogen bonds with a cross-strand cytosine or uracil. The requirement for this modification suggests the importance of out-of-plane hydrogen bonds in stabilizing the native structures. Free energy change calculations for each sequence demonstrated the correct conformational preference when the force field modification was used, but the extent of the preference is underestimated. PMID:24803859

Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop

PubMed Central

Sali, Andrej; Berman, Helen M.; Schwede, Torsten; Trewhella, Jill; Kleywegt, Gerard; Burley, Stephen K.; Markley, John; Nakamura, Haruki; Adams, Paul; Bonvin, Alexandre M.J.J.; Chiu, Wah; Dal Peraro, Matteo; Di Maio, Frank; Ferrin, Thomas E.; Grünewald, Kay; Gutmanas, Aleksandras; Henderson, Richard; Hummer, Gerhard; Iwasaki, Kenji; Johnson, Graham; Lawson, Catherine L.; Meiler, Jens; Marti-Renom, Marc A.; Montelione, Gaetano T.; Nilges, Michael; Nussinov, Ruth; Patwardhan, Ardan; Rappsilber, Juri; Read, Randy J.; Saibil, Helen; Schröder, Gunnar F.; Schwieters, Charles D.; Seidel, Claus A. M.; Svergun, Dmitri; Topf, Maya; Ulrich, Eldon L.; Velankar, Sameer; Westbrook, John D.

2016-01-01

Summary Structures of biomolecular systems are increasingly computed by integrative modeling that relies on varied types of experimental data and theoretical information. We describe here the proceedings and conclusions from the first wwPDB Hybrid/Integrative Methods Task Force Workshop held at the European Bioinformatics Institute in Hinxton, UK, October 6 and 7, 2014. At the workshop, experts in various experimental fields of structural biology, experts in integrative modeling and visualization, and experts in data archiving addressed a series of questions central to the future of structural biology. How should integrative models be represented? How should the data and integrative models be validated? What data should be archived? How should the data and models be archived? What information should accompany the publication of integrative models? PMID:26095030

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

Hirotani, Kouichi; Pu, Hung-Yi; Lin, Lupin Chun-Che

Around a rapidly rotating black hole (BH), when the plasma accretion rate is much less than the Eddington rate, the radiatively inefficient accretion flow (RIAF) cannot supply enough MeV photons that are capable of materializing as pairs. In such a charge-starved BH magnetosphere, the force-free condition breaks down in the polar funnels. Applying the pulsar outer-magnetospheric lepton accelerator theory to supermassive BHs, we demonstrate that a strong electric field arises along the magnetic field lines in the direct vicinity of the event horizon in the funnels, that the electrons and positrons are accelerated up to 100 TeV in this vacuummore » gap, and that these leptons emit copious photons via inverse-Compton (IC) processes between 0.1 and 30 TeV for a distant observer. It is found that these IC fluxes will be detectable with Imaging Atmospheric Cherenkov Telescopes, provided that a low-luminosity active galactic nucleus is located within 1 Mpc for a million-solar-mass central BH or within 30 Mpc for a billion-solar-mass central BH. These very high energy fluxes are beamed in a relatively small solid angle around the rotation axis because of the inhomogeneous and anisotropic distribution of the RIAF photon field and show an anticorrelation with the RIAF submillimeter fluxes. The gap luminosity depends little on the 3D magnetic field configuration, because the Goldreich–Julian charge density, and hence the exerted electric field, is essentially governed by the frame-dragging effect, not by the magnetic field configuration.« less

Sensitivity of river discharge to the quality of external meteorological forcings

NASA Astrophysics Data System (ADS)

Materia, S.; Dirmeyer, P.; Guo, Z.; Alessandri, A.; Navarra, A.

2009-09-01

Large-scale river routing models are essential tools to close the hydrological cycle in fully coupled climate models. Moreover, the availability of a realistic routing scheme is a powerful instrument to assess the validity of land surface parameterization, which has been recognized to be a crucial component of the global climate. This study is dedicated to assess the sensitivity of river discharge to the variation of external meteorological forcing. The Land Surface Scheme created at the Center for Ocean, Land and Atmosphere Studies (COLA), the SSiB model, was constrained with different meteorological fields. The resulting surface and sub-surface runoffs were used as forcing data for the HD River Routing Scheme. As expected, river flow is mainly sensitive to precipitation variability, but changes in radiative forcing affect discharge as well, presumably due to the interaction with evaporation. Also, this analysis provided an estimate of the sensitivity of river discharge to precipitation variations. A few areas, like Central and Eastern Asia, Southern and Central Europe and the majority of the US, show a magnified response of river discharge to a given percentage change in precipitation. Hence, an amplified effect of droughts following the reduction in precipitation, as it is indicated by many climate scenarios, may occur in places such as the Mediterranean. Conversely, increasing summer precipitation foreseen in Southern and Eastern Asia may amplify floods in one the poorest and most populated regions in the world. These results can be used for the definition and assessment of new strategies for land use and water management in the near future.

Formation of Relativistic Jets : Magnetohydrodynamics and Synchrotron Radiation

NASA Astrophysics Data System (ADS)

Porth, Oliver J. G.

2011-11-01

In this thesis, the formation of relativistic jets is investigated by means of special relativistic magnetohydrodynamic simulations and synchrotron radiative transfer. Our results show that the magnetohydrodynamic jet self-collimation paradigm can also be applied to the relativistic case. In the first part, jets launched from rotating hot accretion disk coronae are explored, leading to well collimated, but only mildly relativistic flows. Beyond the light-cylinder, the electric charge separation force balances the classical trans-field Lorentz force almost entirely, resulting in a decreased efficiency of acceleration and collimation in comparison to non-relativistic disk winds. In the second part, we examine Poynting dominated flows of various electric current distributions. By following the outflow for over 3000 Schwarzschild radii, highly relativistic jets of Lorentz factor 8 and half-opening angles below 1 degree are obtained, providing dynamical models for the parsec scale jets of active galactic nuclei. Applying the magnetohydrodynamic structure of the quasi-stationary simulation models, we solve the relativistically beamed synchrotron radiation transport. This yields synthetic radiation maps and polarization patterns that can be used to confront high resolution radio and (sub-) mm observations of nearby active galactic nuclei. Relativistic motion together with the helical magnetic fields of the jet formation site imprint a clear signature on the observed polarization and Faraday rotation. In particular, asymmetries in the polarization direction across the jet can disclose the handedness of the magnetic helix and thus the spin direction of the central engine. Finally, we show first results from fully three-dimensional, high resolution adaptive mesh refinement simulations of jet formation from a rotating magnetosphere and examine the jet stability. Relativistic field-line rotation leads to an electric charge separation force that opposes the magnetic Lorentz force, such that we obtain an increased stability of relativistic flows. Accordingly, the non-axisymmetric modes applied to the field-line foot-points saturate quickly, with no signs of enhanced dissipation or disruption near the jet launching site.

ON ESTIMATING FORCE-FREENESS BASED ON OBSERVED MAGNETOGRAMS

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

Zhang, X. M.; Zhang, M.; Su, J. T., E-mail: xmzhang@nao.cas.cn

It is a common practice in the solar physics community to test whether or not measured photospheric or chromospheric vector magnetograms are force-free, using the Maxwell stress as a measure. Some previous studies have suggested that magnetic fields of active regions in the solar chromosphere are close to being force-free whereas there is no consistency among previous studies on whether magnetic fields of active regions in the solar photosphere are force-free or not. Here we use three kinds of representative magnetic fields (analytical force-free solutions, modeled solar-like force-free fields, and observed non-force-free fields) to discuss how measurement issues such asmore » limited field of view (FOV), instrument sensitivity, and measurement error could affect the estimation of force-freeness based on observed magnetograms. Unlike previous studies that focus on discussing the effect of limited FOV or instrument sensitivity, our calculation shows that just measurement error alone can significantly influence the results of estimates of force-freeness, due to the fact that measurement errors in horizontal magnetic fields are usually ten times larger than those in vertical fields. This property of measurement errors, interacting with the particular form of a formula for estimating force-freeness, would result in wrong judgments of the force-freeness: a truly force-free field may be mistakenly estimated as being non-force-free and a truly non-force-free field may be estimated as being force-free. Our analysis calls for caution when interpreting estimates of force-freeness based on measured magnetograms, and also suggests that the true photospheric magnetic field may be further away from being force-free than it currently appears to be.« less

Increased Force Variability Is Associated with Altered Modulation of the Motorneuron Pool Activity in Autism Spectrum Disorder (ASD).

PubMed

Wang, Zheng; Kwon, Minhyuk; Mohanty, Suman; Schmitt, Lauren M; White, Stormi P; Christou, Evangelos A; Mosconi, Matthew W

2017-03-25

Force control deficits have been repeatedly documented in autism spectrum disorder (ASD). They are associated with worse social and daily living skill impairments in patients suggesting that developing a more mechanistic understanding of the central and peripheral processes that cause them may help guide the development of treatments that improve multiple outcomes in ASD. The neuromuscular mechanisms underlying force control deficits are not yet understood. Seventeen individuals with ASD and 14 matched healthy controls completed an isometric index finger abduction test at 60% of their maximum voluntary contraction (MVC) during recording of the first dorsal interosseous (FDI) muscle to determine the neuromuscular processes associated with sustained force variability. Central modulation of the motorneuron pool activation of the FDI muscle was evaluated at delta (0-4 Hz), alpha (4-10 Hz), beta (10-35 Hz) and gamma (35-60 Hz) frequency bands. ASD patients showed greater force variability than controls when attempting to maintain a constant force. Relative to controls, patients also showed increased central modulation of the motorneuron pool at beta and gamma bands. For controls, reduced force variability was associated with reduced delta frequency modulation of the motorneuron pool activity of the FDI muscle and increased modulation at beta and gamma bands. In contrast, delta, beta, and gamma frequency oscillations were not associated with force variability in ASD. These findings suggest that alterations of central mechanisms that control motorneuron pool firing may underlie the common and often impairing symptoms of ASD.

Centrifugally activated bearing for high-speed rotating machinery

DOEpatents

Post, R.F.

1994-02-15

A centrifugally activated bearing is disclosed. The bearing includes an annular member that extends laterally and radially from a central axis. A rotating member that rotates about the central axis relative to the annular member is also included. The rotating member has an interior chamber that surrounds the central axis and in which the annular member is suspended. Furthermore, the interior chamber has a concave shape for retaining a lubricant therein while the rotating member is at rest and for retaining a lubricant therein while the rotating member is rotating. The concave shape is such that while the rotating member is rotating a centrifugal force causes a lubricant to be forced away from the central axis to form a cylindrical surface having an axis collinear with the central axis. This centrifugally displaced lubricant provides restoring forces to counteract lateral displacement during operation. 4 figures.

The effects of central pro-and anti-inflammatory immune challenges on depressive-like behavior induced by chronic forced swim stress in rats.

PubMed

Pan, Yuqin; Lin, Wenjuan; Wang, Weiwen; Qi, Xiaoli; Wang, Donglin; Tang, Mingming

2013-06-15

Although increasing evidence demonstrates that both chronic stressors and inflammatory immune activation contribute to pathophysiology and behavioral alterations associated with major depression, little is known about the interaction effect of central inflammatory immune activation and stress on depressive-like behavior. Our previous work has shown that 14-day chronic forced swim stress induces significant depressive-like behavior. The present investigation assessed whether pro-inflammatory cytokine and anti-inflammatory cytokine challenges have differential interaction effect on depressive-like behavior induced by chronic forced swim stress in rats. The pro-inflammatory and anti-inflammatory immune challenges were achieved respectively by central administration of lipopolysaccharide (LPS), a pro-inflammatory cytokine inducer, and interleukin-10 (IL-10), an anti-inflammatory cytokine. It was found that either central LPS treatment alone or chronic forced swim stress alone significantly induced depressive-like behavior, including reduced body weight gain, reduced saccharin preference and reduced locomotor activity. However, there was no significant synergistic or additive effect of central LPS treatment and stress on depressive-like behavior. LPS treatment did not exacerbate the depressive-like behavior induced by forced swim stress. Nevertheless, IL-10 reversed depressive-like behavior induced by forced swim stress, a finding indicating that IL-10 has antidepressant effect on behavioral depression induced by stress. The present findings provide new insight into the complexity of the immunity-inflammation hypothesis of depression. Copyright © 2013 Elsevier B.V. All rights reserved.

Parabolic flight experiment `Convection in a Cylinder' -Interaction of 1g, 1.8g, micro-g and electro-hydrodynamic g periods

NASA Astrophysics Data System (ADS)

Dahley, M. Sc. Norman; Futterer, Birgit; Smieszek, Marlene; Egbers, Christoph; Crumeyrolle, Olivier; Mutabazi, Innocent

In micro pumps, dosing systems, heat exchanger and transfer devices the flow control is realized by means of external impressed force fields. Here we focus on the enhancement of heat transfer in an annular cavity, if an electrohydrodynamic force field is set up. This synthetic force field is established with a high voltage potential between differentially heated inner and outer cylinders, filled with a dielectric insulating fluid. It acts comparable to thermal buoyancy forces induced by gravity. Sitte et al. (2001) performed quantitative parabolic flight experiments without determining critical values and finally reported a broken azimuthally symmetry due to the instability in a recent parabolic flight experiment (Sitte et al., 2003). With the experiment accomplishment in the 14th parabolic flight, first scenarios are realized in order to weigh the different influences of natural buoyancy coming from g and electro-hydrodynamic buoyancy coming from synthetic force fields, which were studied with numerical simulations by Smieszek et al. (2008). Specific experiment objective was the convection in an annular cavity with differentially heated inner and outer cylinders under the influence of the both buoyancy driven forces. By scaling the annulus width to approximate 5mm the initial outer cell radius for a first parabolic flight campaign was set to 10mm. The inner cylinder is made of aluminum and is heated with heating cartridges. The outer cylinder is made of glass. The gap in between is the experimental volume, which is filled with silicone oil and particles. With this a Laser light sheet illumination was set up. The inner cylinder, made of aluminum, is connected to a high-tension up to 10kV. The glass cylinder is coated with Indium-Tin-Oxide (ITO) inside, to make the glass conductive and is connected to ground. The central force field is introduced by applying a high voltage difference between the two cylinders. Convection was observed during the whole parabolic flight. Starting with convection modes in normal g, the boost into the parabola is coupled with increase up to 1.8g. Here the global fluid flow in boundary layers is amplified with a reduction of movement in the centre of the research cavity. Then during the µg period, where minor acceleration due to gravity leads to collapse of convection, it is the electro-hydrodynamic force which offers buoyancy. As the microgravity is a short term one, convection mode remains in transient states. Nevertheless during the successive slowing down of the aeroplane, which involves again the 1.8g period boundary layered convection mode arises again. It is planned to refly the experiment again, in order to trace the effective magnitude of synthetic force balancing the natural convection under microgravity. References B. Sitte, J. Immohr, O. Hinrichs, R. Maier, C. Egbers, H. Rath (2001), Rayleigh-Bénard Con-e vection in dielectrophoretic force field, 12th International Couette-Taylor Workshop, September 6-8, 2001, Evanston, IL USA B. Sitte, H.J. Rath (2003), Influence of the dielectrophoretic force on thermal convection, Experiments in Fluids 34, 24-27 M. Smieszek, O. Crumeyrolle, I. Mutabazi, C. Egbers (2008), Numerical simulation of thermo-convective instabilities of a dielectric liquid in a cylindrical annulus, 59th Int. Astronautical Congress (IAC) 29.09.-03.10., 2008, Glasgow, UK

Model-Observation Comparisons of Biomass Burning Smoke and Clouds Over the Southeast Atlantic Ocean

NASA Astrophysics Data System (ADS)

Doherty, S. J.; Saide, P.; Zuidema, P.; Shinozuka, Y.; daSilva, A.; McFarquhar, G. M.; Pfister, L.; Carmichael, G. R.; Ferrada, G. A.; Howell, S. G.; Freitag, S.; Dobracki, A. N.; Smirnow, N.; Longo, K.; LeBlanc, S. E.; Adebiyi, A. A.; Podolske, J. R.; Small Griswold, J. D.; Hekkila, A.; Ueyama, R.; Wood, R.; Redemann, J.

2017-12-01

From August through October, in the SE Atlantic a plume of biomass burning smoke from central Africa overlays a relatively persistent stratocumulus-to-cumulus cloud deck. These smoke aerosols are believed to have significant climate forcing via aerosol-radiation and aerosol-cloud interactions, though both the magnitude and sign of this forcing is highly uncertain. This is due to large model spread in simulated aerosol and cloud properties and, until now, a sparsity of observations to constrain the models. Here we will present a comparison of both aerosol and cloud properties over the region using data from the first deployment of the NASA ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) field experiment (August-September 2016). We examine both horizontal and geographic variations in a range of aerosol and cloud properties and their position relative to each other, since the degree to which aerosols and clouds coincide both horizontally and vertically is perhaps the greatest source of uncertainty in their climate forcing.

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

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.

Dynamics of magnetic flux tubes in an advective flow around a black hole

NASA Astrophysics Data System (ADS)

Deb, Arnab; Giri, Kinsuk; Chakrabarti, Sandip K.

2017-12-01

Entangled magnetic fields entering into an accretion flow would very soon be stretched into a dominant toroidal component due to strong differentially rotating motion inside the accretion disc. This is particularly true for weakly viscous, low angular momentum transonic or advective discs. We study the trajectories of toroidal flux tubes inside a geometrically thick flow that undergoes a centrifugal force supported shock. We also study effects of these flux tubes on the dynamics of the inflow and the outflow. We use a finite difference method (total variation diminishing) for this purpose and specifically focused on whether these flux tubes significantly affect the properties of the outflows such as its collimation and the rate. It is seen that depending upon the cross-sectional radius of the flux tubes that control the drag force, these field lines may move towards the central object or oscillate vertically before eventually escaping out of the funnel wall (pressure zero surfaces) along the vertical direction. A comparison of results obtained with and without flux tubes show these flux tubes could play a pivotal role in collimation and acceleration of jets and outflows.

Effect of anthropogenic sulphate aerosol in China on the drought in the western-to-central US

NASA Astrophysics Data System (ADS)

Yeh, Sang-Wook; Park, Rokjin J.; Kim, Minjoong J.; Jeong, Jaein I.; Song, Chang-Keun

2015-09-01

In recent decades, droughts have occurred in the western-to-central United States (US), significantly affecting food production, water supplies, ecosystem health, and the propagation of vector-borne diseases. Previous studies have suggested natural sea surface temperature (SST) forcing in the Pacific as the main driver of precipitation deficits in the US. Here, we show that the aerosol forcing in China, which has been known to alter the regional hydrological cycle in East Asia, may also contribute to reducing the precipitation in the western-to-central US through atmospheric teleconnections across the Pacific. Our model experiments show some indications that both the SST forcing and the increase in regional sulphate forcing in China play a similar role in modulating the western-to-central US precipitation, especially its long-term variation. This result indicates that regional air quality regulations in China have important implications for hydrological cycles in East Asia, as well as in the US.

Attribution of the United States "warming hole": aerosol indirect effect and precipitable water vapor.

PubMed

Yu, Shaocai; Alapaty, Kiran; Mathur, Rohit; Pleim, Jonathan; Zhang, Yuanhang; Nolte, Chris; Eder, Brian; Foley, Kristen; Nagashima, Tatsuya

2014-11-06

Aerosols can influence the climate indirectly by acting as cloud condensation nuclei and/or ice nuclei, thereby modifying cloud optical properties. In contrast to the widespread global warming, the central and south central United States display a noteworthy overall cooling trend during the 20(th) century, with an especially striking cooling trend in summertime daily maximum temperature (Tmax) (termed the U.S. "warming hole"). Here we used observations of temperature, shortwave cloud forcing (SWCF), longwave cloud forcing (LWCF), aerosol optical depth and precipitable water vapor as well as global coupled climate models to explore the attribution of the "warming hole". We find that the observed cooling trend in summer Tmax can be attributed mainly to SWCF due to aerosols with offset from the greenhouse effect of precipitable water vapor. A global coupled climate model reveals that the observed "warming hole" can be produced only when the aerosol fields are simulated with a reasonable degree of accuracy as this is necessary for accurate simulation of SWCF over the region. These results provide compelling evidence of the role of the aerosol indirect effect in cooling regional climate on the Earth. Our results reaffirm that LWCF can warm both winter Tmax and Tmin.

Representativeness of wind measurements in moderately complex terrain

NASA Astrophysics Data System (ADS)

van den Bossche, Michael; De Wekker, Stephan F. J.

2018-02-01

We investigated the representativeness of 10-m wind measurements in a 4 km × 2 km area of modest relief by comparing observations at a central site with those at four satellite sites located in the same area. Using a combination of established and new methods to quantify and visualize representativeness, we found significant differences in wind speed and direction between the four satellite sites and the central site. The representativeness of the central site wind measurements depended strongly on surface wind speed and direction, and atmospheric stability. Through closer inspection of the observations at one of the satellite sites, we concluded that terrain-forced flows combined with thermally driven downslope winds caused large biases in wind direction and speed. We used these biases to generate a basic model, showing that terrain-related differences in wind observations can to a large extent be predicted. Such a model is a cost-effective way to enhance an area's wind field determination and to improve the outcome of pollutant dispersion and weather forecasting models.

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

Rosenman, David J.; Wang, Chunyu; García, Angel E.

We found that amyloid β (Aβ) monomers represent a base state in the pathways of aggregation that result in the fibrils and oligomers implicated in the pathogenesis of Alzheimer’s disease (AD). The structural properties of these intrinsically disordered peptides remain unclear despite extensive experimental and computational investigations. Further, there are mutations within Aβ that change the way the peptide aggregates and are known to cause familial AD (FAD). Here, we analyze the ensembles of different isoforms (Aβ42 and Aβ40) and mutants (E22Δ, D23N, E22K, E22G, and A2T in Aβ40) of Aβ generated with all-atom replica exchange molecular dynamics (REMD) simulationsmore » on the μs/replica time scale. These were run using three different force field/water model combinations: OPLS-AA/L and TIP3P (“OPLS”), AMBER99sb-ILDN and TIP4P-Ew (“ILDN”), as well as CHARMM22* and TIP3SP (“CHARMM”). Despite fundamental changes in simulation parameters, we find that the resulting ensembles demonstrate a strong convergence in structural properties. In particular, antiparallel contacts between L17–A21 and A30–L34 are prevalent in ensembles of Aβ40, directly forming β sheets in the OPLS and ILDN combinations. A21–A30 commonly forms an interceding region that rarely interacts with the rest of the peptide. Further, Aβ42 contributes new β hairpin motifs involving V40–I41 in both OPLS and ILDN. However, the structural flexibility of the central region and the electrostatic interactions that characterize it are notably different between the different conditions. Further, for OPLS, each of the FAD mutations disrupts central bend character and increases the polymorphism of antiparallel contacts across the central region. However, the studied mutations in the ILDN set primarily encourage more global contacts involving the N-terminus and the central region, and promote the formation of new β topologies that may seed different aggregates involved in disease phenotypes. Furthermore, these differences aside, the large degree of agreement between simulation sets across multiple force fields provides a generalizable characterization of Aβ that is also consistent with experimental data and models.« less

Continuous exposure to low amplitude extremely low frequency electrical fields characterizing the vascular streaming potential alters elastin accumulation in vascular smooth muscle cells.

PubMed

Bergethon, Peter R; Kindler, Dean D; Hallock, Kevin; Blease, Susan; Toselli, Paul

2013-07-01

In normal development and pathology, the vascular system depends on complex interactions between cellular elements, biochemical molecules, and physical forces. The electrokinetic vascular streaming potential (EVSP) is an endogenous extremely low frequency (ELF) electrical field resulting from blood flowing past the vessel wall. While generally unrecognized, it is a ubiquitous electrical biophysical force to which the vascular tree is exposed. Extracellular matrix elastin plays a central role in normal blood vessel function and in the development of atherosclerosis. It was hypothesized that ELF fields of low amplitude would alter elastin accumulation, supporting a link between the EVSP and the biology of vascular smooth muscle cells. Neonatal rat aortic smooth muscle cell cultures were exposed chronically to electrical fields characteristic of the EVSP. Extracellular protein accumulation, DNA content, and electron microscopic (EM) evaluation were performed after 2 weeks of exposure. Stimulated cultures showed no significant change in cellular proliferation as measured by the DNA concentration. The per-DNA normalized protein in the extracellular matrix was unchanged while extracellular elastin accumulation decreased 38% on average. EM analysis showed that the stimulated cells had a 2.85-fold increase in mitochondrial number. These results support the formulation that ELF fields are a potential factor in both normal vessel biology and in the pathogenesis of atherosclerotic diseases including heart disease, stroke, and peripheral vascular disease. Copyright © 2013 Wiley Periodicals, Inc.

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

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.

Neuromuscular rate of force development deficit in Parkinson disease.

PubMed

Hammond, Kelley G; Pfeiffer, Ronald F; LeDoux, Mark S; Schilling, Brian K

2017-06-01

Bradykinesia and reduced neuromuscular force exist in Parkinson disease. The interpolated twitch technique has been used to evaluate central versus peripheral manifestations of neuromuscular strength in healthy, aging, and athletic populations, as well as moderate to advanced Parkinson disease, but this method has not been used in mild Parkinson disease. This study aimed to evaluate quadriceps femoris rate of force development and quantify potential central and peripheral activation deficits in individuals with Parkinson disease. Nine persons with mild Parkinson Disease (Hoehn & Yahr≤2, Unified Parkinson Disease Rating Scale total score=mean 19.1 (SD 5.0)) and eight age-matched controls were recruited in a cross-sectional investigation. Quadriceps femoris voluntary and stimulated maximal force and rate of force development were evaluated using the interpolated twitch technique. Thirteen participants satisfactorily completed the protocol. Individuals with early Parkinson disease (n=7) had significantly slower voluntary rate of force development (p=0.008; d=1.97) and rate of force development ratio (p=0.004; d=2.18) than controls (n=6). No significant differences were found between groups for all other variables. Persons with mild-to-moderate Parkinson disease display disparities in rate of force development, even without deficits in maximal force. The inability to produce force at a rate comparable to controls is likely a downstream effect of central dysfunction of the motor pathway in Parkinson disease. Copyright © 2017. Published by Elsevier Ltd.

Interagency Evaluation of the Section 1206 Global Train and Equip Program

DTIC Science & Technology

2009-08-31

Capabilities, Joint Staff, U.S. Africa Command, U.S. Central Command, U.S Joint Forces Command, U.S. Pacific Command, U.S. Southern Command, U.S. Special...Intensity Conflict & Interdependent Capabilities; Commanders of U.S. Africa Command, U.S. Central Command, U.S. Joint Forces Command, U.S. Pacific... Central Command, commented that coordinating the Section 1206 project proposal with the partner nation prior to submission would inflate the

Increased Force Variability Is Associated with Altered Modulation of the Motorneuron Pool Activity in Autism Spectrum Disorder (ASD)

PubMed Central

Wang, Zheng; Kwon, MinHyuk; Mohanty, Suman; Schmitt, Lauren M.; White, Stormi P.; Christou, Evangelos A.; Mosconi, Matthew W.

2017-01-01

Force control deficits have been repeatedly documented in autism spectrum disorder (ASD). They are associated with worse social and daily living skill impairments in patients suggesting that developing a more mechanistic understanding of the central and peripheral processes that cause them may help guide the development of treatments that improve multiple outcomes in ASD. The neuromuscular mechanisms underlying force control deficits are not yet understood. Seventeen individuals with ASD and 14 matched healthy controls completed an isometric index finger abduction test at 60% of their maximum voluntary contraction (MVC) during recording of the first dorsal interosseous (FDI) muscle to determine the neuromuscular processes associated with sustained force variability. Central modulation of the motorneuron pool activation of the FDI muscle was evaluated at delta (0–4 Hz), alpha (4–10 Hz), beta (10–35 Hz) and gamma (35–60 Hz) frequency bands. ASD patients showed greater force variability than controls when attempting to maintain a constant force. Relative to controls, patients also showed increased central modulation of the motorneuron pool at beta and gamma bands. For controls, reduced force variability was associated with reduced delta frequency modulation of the motorneuron pool activity of the FDI muscle and increased modulation at beta and gamma bands. In contrast, delta, beta, and gamma frequency oscillations were not associated with force variability in ASD. These findings suggest that alterations of central mechanisms that control motorneuron pool firing may underlie the common and often impairing symptoms of ASD. PMID:28346344

Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop.

PubMed

Sali, Andrej; Berman, Helen M; Schwede, Torsten; Trewhella, Jill; Kleywegt, Gerard; Burley, Stephen K; Markley, John; Nakamura, Haruki; Adams, Paul; Bonvin, Alexandre M J J; Chiu, Wah; Peraro, Matteo Dal; Di Maio, Frank; Ferrin, Thomas E; Grünewald, Kay; Gutmanas, Aleksandras; Henderson, Richard; Hummer, Gerhard; Iwasaki, Kenji; Johnson, Graham; Lawson, Catherine L; Meiler, Jens; Marti-Renom, Marc A; Montelione, Gaetano T; Nilges, Michael; Nussinov, Ruth; Patwardhan, Ardan; Rappsilber, Juri; Read, Randy J; Saibil, Helen; Schröder, Gunnar F; Schwieters, Charles D; Seidel, Claus A M; Svergun, Dmitri; Topf, Maya; Ulrich, Eldon L; Velankar, Sameer; Westbrook, John D

2015-07-07

Structures of biomolecular systems are increasingly computed by integrative modeling that relies on varied types of experimental data and theoretical information. We describe here the proceedings and conclusions from the first wwPDB Hybrid/Integrative Methods Task Force Workshop held at the European Bioinformatics Institute in Hinxton, UK, on October 6 and 7, 2014. At the workshop, experts in various experimental fields of structural biology, experts in integrative modeling and visualization, and experts in data archiving addressed a series of questions central to the future of structural biology. How should integrative models be represented? How should the data and integrative models be validated? What data should be archived? How should the data and models be archived? What information should accompany the publication of integrative models? Copyright © 2015 Elsevier Ltd. All rights reserved.

Advanced optical disk storage technology

NASA Technical Reports Server (NTRS)

Haritatos, Fred N.

1996-01-01

There is a growing need within the Air Force for more and better data storage solutions. Rome Laboratory, the Air Force's Center of Excellence for C3I technology, has sponsored the development of a number of operational prototypes to deal with this growing problem. This paper will briefly summarize the various prototype developments with examples of full mil-spec and best commercial practice. These prototypes have successfully operated under severe space, airborne and tactical field environments. From a technical perspective these prototypes have included rewritable optical media ranging from a 5.25-inch diameter format up to the 14-inch diameter disk format. Implementations include an airborne sensor recorder, a deployable optical jukebox and a parallel array of optical disk drives. They include stand-alone peripheral devices to centralized, hierarchical storage management systems for distributed data processing applications.

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.

Influence of orographically steered winds on Mutsu Bay surface currents

NASA Astrophysics Data System (ADS)

Yamaguchi, Satoshi; Kawamura, Hiroshi

2005-09-01

Effects of spatially dependent sea surface wind field on currents in Mutsu Bay, which is located at the northern end of Japanese Honshu Island, are investigated using winds derived from synthetic aperture radar (SAR) images and a numerical model. A characteristic wind pattern over the bay was evidenced from analysis of 118 SAR images and coincided with in situ observations. Wind is topographically steered with easterly winds entering the bay through the terrestrial gap and stronger wind blowing over the central water toward its mouth. Nearshore winds are weaker due to terrestrial blockages. Using the Princeton Ocean Model, we investigated currents forced by the observed spatially dependent wind field. The predicted current pattern agrees well with available observations. For a uniform wind field of equal magnitude and average direction, the circulation pattern departs from observations demonstrating that vorticity input due to spatially dependent wind stress is essential in generation of the wind-driven current in Mutsu Bay.

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.

Coupling Satellite and Ground-Based Instruments to Map Climate Forcing by Anthropogenic Aerosol

NASA Technical Reports Server (NTRS)

Charlson, Robert J.; Anderson, Theodore L.; Hostetler, Chris (Technical Monitor)

2000-01-01

Climate forcing by anthropogenic aerosols is a significant but highly uncertain factor in global climate change. Only satellites can offer the global coverage essential to reducing this uncertainty; however, satellite measurements must be coupled with correlative, in situ measurements both to constrain the aerosol optical properties required in satellite retrieval algorithms and to provide chemical identification of aerosol sources. This grant funded the third year of a three-year project which seeks to develop methodologies for combining spaceborne lidar with in-situ aerosol data sets to improve estimates of direct aerosol climate forcing. Progress under this one-year grant consisted in analysis and publication of field studies using a new in-situ capability for measuring aerosol 180 deg backscatter and the extinction-to-backscatter ratio. This new measurement capacity allows definitive lidar/in-situ comparisons and improves our ability to interpret lidar data in terms of climatically relevant quantities such as the extinction coefficient and optical depth. Analyzed data consisted of measurements made along the coast of Washington State, in Central Illinois, over the Indian Ocean, and in the Central Pacific. Thus, this research, combined with previous measurements by others, is rapidly building toward a global data set of extinction-to-backscatter ratio for key aerosol types. Such information will be critical to interpreting lidar data from the upcoming PICASSO-CENA, or P-C, satellite mission. Another aspect of this project is to investigate innovative ways to couple the lidar-satellite signal with target in-situ measurements toward a direct determination of aerosol forcing. This aspect is progressing in collaboration with NASA Langley's P-C lidar simulator.

Central America: A Strategic Imperative.

DTIC Science & Technology

1987-03-01

MAXWELL AIR FORCE BASE, A AMA 87 1 7 2 , o2, 7... , ,. , ,. AIR WAR COLLEGE AIR UNIVERSITY CENTRAL AMERICA: A STRATEGIC IMPERATIVE by a Florian H. Yoste... FORCE BASE, ALABAMA @ i MARCH 1987 ti Acoession For DTIC TAB 0 Utinnounced 0 Justificato-- By Distributionl Availability Codes 7-- Avall and/or ’Dist...College or the Department of the Air Force . This document is the property of the United States Government and is not to be reproduced in whole or in

Eustatic and far-field tectonic control on the development of an intra-platform carbonate-shoal complex: upper tongue of the Tanglewood Member, Upper Ordovician Lexington Limestone, central Kentucky, U.S.A.

NASA Astrophysics Data System (ADS)

Koirala, Dibya Raj; Ettensohn, Frank R.; Clepper, Marta L.

2016-11-01

The Lexington or Trenton Limestone is an Upper Ordovician (Chatfieldian-Edenian; upper Sandbian-lower Katian), temperate-water unit, averaging about 60-m thick, that was deposited in relatively shallow waters across the Lexington Platform in east-central United States during the Taconian Orogeny. Lexington/Trenton shallow-water deposition ended across most of the platform in late Chatfieldian time and from that point deepened upward into the more shale-rich Clays Ferry, Point Pleasant and Kope formations due to apparent sea-level rise. In central Kentucky, however, deposition of the Lexington Limestone continued into early Edenian time and includes up to 50 m of additional coarse calcarenites and calcirudites at the top, which form the Tanglewood buildup and reflect locally regressive conditions, apparently related to local structural uplift. Consequently, in central Kentucky, the Lexington is more than 100-m thick, and Lexington deposition on the buildup continued into early Edenian time as an intra-platform shoal complex that tongues out into deeper-water units in all directions. In an attempt to understand how this shoal complex developed, we examined the last major body of coarse skeletal sands in the central Kentucky Lexington Limestone, the upper tongue of the Tanglewood Member, a 12-m-thick succession of fossiliferous calcarenite and calcirudite that occurs across an area of 5200 km2 near the center of the Lexington Platform. Although relatively homogeneous, the upper Tanglewood is divisible into five, small-scale, fining-upward, sequence-like cycles, which contain prominent, widespread deformed horizons. Facies analysis indicates that four lithofacies, which reflect distinct depositional environments, comprise the sequences across the shoal complex. Lithofacies were correlated across the shoal complex by integrating cyclicity and widespread deformed horizons in order to delineate the locations of major depositional environments. Facies analysis shows that the thickest and coarsest parts of each sequence, and the shallowest depositional environments, coincide with basement fault blocks, which are known to have experienced uplift during earlier Lexington Limestone deposition. The occurrence of thick, coarse facies on the same blocks suggests that the blocks continued to experience uplift into shallow water, where tides and waves redistributed sediments during upper Tanglewood deposition. Although eustasy apparently controlled cyclicity, Taconian far-field forces generated by orogeny in the east seem to have influenced facies distribution in each cycle through reactivation of basement fault zones as synsedimentary growth faults. The example of the upper Tanglewood Member shows that tectonic far-field forces can exert important influences on the development of carbonate depositional environments, even in distal intracratonic settings like the Lexington Platform.

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.

The timing and the magnitude of spring phytoplankton blooms and their relationship with physical forcing in the central Yellow Sea in 2009

NASA Astrophysics Data System (ADS)

Zhou, Feng; Xuan, Jiliang; Huang, Daji; Liu, Chenggang; Sun, Jun

2013-12-01

The development of phytoplankton bloom and its association with physical forcing is examined through an interdisciplinary field-work conducted in the vicinity of the central trough of the southern Yellow Sea during March-April 2009, with the aid of a surface Lagrangian drifter deployed at the bloom site. Bloom patches were detected using an empirical value and two of them were traced by the drifter for a period of several days respectively. Both of them appears as thin-layer subsurface chlorophyll a maximum (SCM) throughout the tracing, although their dominant phytoplankton species are not identical at all. The magnitude as well as the onset of these two blooms is different from each other, but both found to be relevant to local oceanic and meteorological conditions. Both of them demonstrate that the changes in the stability of hydrographical structure, especially at layers around the SCM, take a substantial role in triggering or terminating the blooming processes. Those changes in meteorological conditions, like wind speed and directions, solar radiation, are short and cause daily or synoptic scale variations in phytoplankton concentrations, but the frequency of northerly wind events predating the bloom season has a positive effect on the occurrence of spring blooms. The horizontal advection is another contributing factor indicated by the drifter which accounts for the bloom extinction at the station B20. In addition, due to the weak orbital horizontal movement, the bloom above the central trough persists longer and larger.

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.

Note: A rigid piezo motor with large output force and an effective method to reduce sliding friction force.

PubMed

Guo, Ying; Hou, Yubin; Lu, Qingyou

2014-05-01

We present a completely practical TunaDrive piezo motor. It consists of a central piezo stack sandwiched by two arm piezo stacks and two leg piezo stacks, respectively, which is then sandwiched and spring-clamped by a pair of parallel polished sapphire rods. It works by alternatively fast expanding and contracting the arm/leg stacks while slowly expanding/contracting the central stack simultaneously. The key point is that sufficiently fast expanding and contracting a limb stack can make its two sliding friction forces well cancel, resulting in the total sliding friction force is <10% of the total static friction force, which can help increase output force greatly. The piezo motor's high compactness, precision, and output force make it perfect in building a high-quality harsh-condition (vibration resistant) atomic resolution scanning probe microscope.

Covariability of Central America/Mexico winter precipitation and tropical sea surface temperatures

NASA Astrophysics Data System (ADS)

Pan, Yutong; Zeng, Ning; Mariotti, Annarita; Wang, Hui; Kumar, Arun; Sánchez, René Lobato; Jha, Bhaskar

2018-06-01

In this study, the relationships between Central America/Mexico (CAM) winter precipitation and tropical Pacific/Atlantic sea surface temperatures (SSTs) are examined based on 68-year (1948-2015) observations and 59-year (1957-2015) atmospheric model simulations forced by observed SSTs. The covariability of the winter precipitation and SSTs is quantified using the singular value decomposition (SVD) method with observational data. The first SVD mode relates out-of-phase precipitation anomalies in northern Mexico and Central America to the tropical Pacific El Niño/La Niña SST variation. The second mode links a decreasing trend in the precipitation over Central America to the warming of SSTs in the tropical Atlantic, as well as in the tropical western Pacific and the tropical Indian Ocean. The first mode represents 67% of the covariance between the two fields, indicating a strong association between CAM winter precipitation and El Niño/La Niña, whereas the second mode represents 20% of the covariance. The two modes account for 32% of CAM winter precipitation variance, of which, 17% is related to the El Niño/La Niña SST and 15% is related to the SST warming trend. The atmospheric circulation patterns, including 500-hPa height and low-level winds obtained by linear regressions against the SVD SST time series, are dynamically consistent with the precipitation anomaly patterns. The model simulations driven by the observed SSTs suggest that these precipitation anomalies are likely a response to tropical SST forcing. It is also shown that there is significant potential predictability of CAM winter precipitation given tropical SST information.

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.

Importance of Force Decomposition for Local Stress Calculations in Biomembrane Molecular Simulations.

PubMed

Vanegas, Juan M; Torres-Sánchez, Alejandro; Arroyo, Marino

2014-02-11

Local stress fields are routinely computed from molecular dynamics trajectories to understand the structure and mechanical properties of lipid bilayers. These calculations can be systematically understood with the Irving-Kirkwood-Noll theory. In identifying the stress tensor, a crucial step is the decomposition of the forces on the particles into pairwise contributions. However, such a decomposition is not unique in general, leading to an ambiguity in the definition of the stress tensor, particularly for multibody potentials. Furthermore, a theoretical treatment of constraints in local stress calculations has been lacking. Here, we present a new implementation of local stress calculations that systematically treats constraints and considers a privileged decomposition, the central force decomposition, that leads to a symmetric stress tensor by construction. We focus on biomembranes, although the methodology presented here is widely applicable. Our results show that some unphysical behavior obtained with previous implementations (e.g. nonconstant normal stress profiles along an isotropic bilayer in equilibrium) is a consequence of an improper treatment of constraints. Furthermore, other valid force decompositions produce significantly different stress profiles, particularly in the presence of dihedral potentials. Our methodology reveals the striking effect of unsaturations on the bilayer mechanics, missed by previous stress calculation implementations.

Physical effect of a variable magnetic field on the heat transfer of a nanofluid-based concentrating parabolic solar collector

NASA Astrophysics Data System (ADS)

Tahari, M.; Ghorbanian, A.; Hatami, M.; Jing, D.

2017-12-01

In this paper, the physical effect of a variable magnetic field on a nanofluid-based concentrating parabolic solar collector (NCPSC) is demonstrated. A section of reservoir is modeled as a semi-circular cavity under the solar radiation with the magnetic source located in the center or out of the cavity and the governing equations were solved by the FlexPDE numerical software. The effect of four physical parameters, i.e., Hartmann Number (Ha), nanoparticles volume fraction ( φ, magnetic field strength ( γ and magnetic source location ( b, on the Nusselt number is discussed. To find the interaction of these parameters and its effect on the heat transfer, a central composite design (CCD) is used and analysis is performed on the 25 experiments proposed by CCD. Analysis of variance (ANOVA) of the results reveals that increasing the Hartmann number decreases the Nusselt number due to the Lorentz force resulting from the presence of stronger magnetic field.

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

Is the rotation of the femoral head a potential initiation for cutting out? A theoretical and experimental approach.

PubMed

Lenich, Andreas; Bachmeier, Samuel; Prantl, Lukas; Nerlich, Michael; Hammer, Jochen; Mayr, Edgar; Al-Munajjed, Amir Andreas; Füchtmeier, Bernd

2011-04-22

Since cut-out still remains one of the major clinical challenges in the field of osteoporotic proximal femur fractures, remarkable developments have been made in improving treatment concepts. However, the mechanics of these complications have not been fully understood.We hypothesize using the experimental data and a theoretical model that a previous rotation of the femoral head due to de-central implant positioning can initiate a cut-out. In this investigation we analysed our experimental data using two common screws (DHS/Gamma 3) and helical blades (PFN A/TFN) for the fixation of femur fractures in a simple theoretical model applying typical gait pattern on de-central positioned implants. In previous tests during a forced implant rotation by a biomechanical testing machine in a human femoral head the two screws showed failure symptoms (2-6Nm) at the same magnitude as torques acting in the hip during daily activities with de-central implant positioning, while the helical blades showed a better stability (10-20Nm).To calculate the torque of the head around the implant only the force and the leverarm is needed (N [Nm] = F [N] * × [m]). The force F is a product of the mass M [kg] multiplied by the acceleration g [m/s2]. The leverarm is the distance between the center of the head of femur and the implant center on a horizontal line. Using 50% of 75 kg body weight a torque of 0.37Nm for the 1 mm decentralized position and 1.1Nm for the 3 mm decentralized position of the implant was calculated. At 250% BW, appropriate to a normal step, torques of 1.8Nm (1 mm) and 5.5Nm (3 mm) have been calculated.Comparing of the experimental and theoretical results shows that both screws fail in the same magnitude as torques occur in a more than 3 mm de-central positioned implant. We conclude the center-center position in the head of femur of any kind of lag screw or blade is to be achieved to minimize rotation of the femoral head and to prevent further mechanical complications.

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.

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.

Deficits of anticipatory grip force control after damage to peripheral and central sensorimotor systems.

PubMed

Hermsdörfer, Joachim; Hagl, Elke; Nowak, Dennis A

2004-11-01

Healthy subjects adjust their grip force economically to the weight of a hand-held object. In addition, inertial loads, which arise from arm movements with the grasped object, are anticipated by parallel grip force modulations. Internal forward models have been proposed to predict the consequences of voluntary movements. Anesthesia of the fingers impairs grip force economy but the feedforward character of the grip force/load coupling is preserved. To further analyze the role of sensory input for internal forward models and to characterize the consequences of central nervous system damage for anticipatory grip force control, we measured grip force behavior in neurological patients. We tested a group of stroke patients with varying degrees of impaired fine motor control and sensory loss, a single patient with complete and permanent differentation from all tactile and proprioceptive input, and a group of patients with amyotrophic lateral sclerosis (ALS) that exclusively impairs the motor system without affecting sensory modalities. Increased grip forces were a common finding in all patients. Sensory deficits were a strong but not the only predictor of impaired grip force economy. The feedforward mode of grip force control was typically preserved in the stroke patients despite their central sensory deficits, but was severely disturbed in the patient with peripheral sensory deafferentation and in a minority of stroke patients. Moderate deficits of feedforward control were also obvious in ALS patients. Thus, the function of the internal forward model and the precision of grip force production may depend on a complex anatomical and functional network of sensory and motor structures and their interaction in time and space.

Note: A rigid piezo motor with large output force and an effective method to reduce sliding friction force

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

Guo, Ying; Lu, Qingyou, E-mail: qxl@ustc.edu.cn; Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026

2014-05-15

We present a completely practical TunaDrive piezo motor. It consists of a central piezo stack sandwiched by two arm piezo stacks and two leg piezo stacks, respectively, which is then sandwiched and spring-clamped by a pair of parallel polished sapphire rods. It works by alternatively fast expanding and contracting the arm/leg stacks while slowly expanding/contracting the central stack simultaneously. The key point is that sufficiently fast expanding and contracting a limb stack can make its two sliding friction forces well cancel, resulting in the total sliding friction force is <10% of the total static friction force, which can help increasemore » output force greatly. The piezo motor's high compactness, precision, and output force make it perfect in building a high-quality harsh-condition (vibration resistant) atomic resolution scanning probe microscope.« less

Brownian dynamics study of ion transport in the vestibule of membrane channels.

PubMed

Li, S C; Hoyles, M; Kuyucak, S; Chung, S H

1998-01-01

Brownian dynamics simulations have been carried out to study the transport of ions in a vestibular geometry, which offers a more realistic shape for membrane channels than cylindrical tubes. Specifically, we consider a torus-shaped channel, for which the analytical solution of Poisson's equation is possible. The system is composed of the toroidal channel, with length and radius of the constricted region of 80 A and 4 A, respectively, and two reservoirs containing 50 sodium ions and 50 chloride ions. The positions of each of these ions executing Brownian motion under the influence of a stochastic force and a systematic electric force are determined at discrete time steps of 50 fs for up to 2.5 ns. All of the systematic forces acting on an ion due to the other ions, an external electric field, fixed charges in the channel protein, and the image charges induced at the water-protein boundary are explicitly included in the calculations. We find that the repulsive dielectric force arising from the induced surface charges plays a dominant role in channel dynamics. It expels an ion from the vestibule when it is deliberately put in it. Even in the presence of an applied electric potential of 100 mV, an ion cannot overcome this repulsive force and permeate the channel. Only when dipoles of a favorable orientation are placed along the sides of the transmembrane segment can an ion traverse the channel under the influence of a membrane potential. When the strength of the dipoles is further increased, an ion becomes detained in a potential well, and the driving force provided by the applied field is not sufficient to drive the ion out of the well. The trajectory of an ion navigating across the channel mostly remains close to the central axis of the pore lumen. Finally, we discuss the implications of these findings for the transport of ions across the membrane.

Different elution modes and field programming in gravitational field-flow fractionation. III. Field programming by flow-rate gradient generated by a programmable pump.

PubMed

Plocková, J; Chmelík, J

2001-05-25

Gravitational field-flow fractionation (GFFF) utilizes the Earth's gravitational field as an external force that causes the settlement of particles towards the channel accumulation wall. Hydrodynamic lift forces oppose this action by elevating particles away from the channel accumulation wall. These two counteracting forces enable modulation of the resulting force field acting on particles in GFFF. In this work, force-field programming based on modulating the magnitude of hydrodynamic lift forces was implemented via changes of flow-rate, which was accomplished by a programmable pump. Several flow-rate gradients (step gradients, linear gradients, parabolic, and combined gradients) were tested and evaluated as tools for optimization of the separation of a silica gel particle mixture. The influence of increasing amount of sample injected on the peak resolution under flow-rate gradient conditions was also investigated. This is the first time that flow-rate gradients have been implemented for programming of the resulting force field acting on particles in GFFF.

Toward a New Definition of Employability. Report by the North Central Indiana Workforce Literacy Task Force.

ERIC Educational Resources Information Center

Center for Remediation Design, Washington, DC.

The North Central Indiana Workplace Literacy Initiative seeks to develop a curriculum management system addressing work force literacy needs and a coordinated human resource investment system meeting individual economic self-sufficiency needs and labor market needs. The workplace of the future will contain six key changes: employers will require…

Deformation mechanisms in negative Poisson's ratio materials - Structural aspects

NASA Technical Reports Server (NTRS)

Lakes, R.

1991-01-01

Poisson's ratio in materials is governed by the following aspects of the microstructure: the presence of rotational degrees of freedom, non-affine deformation kinematics, or anisotropic structure. Several structural models are examined. The non-affine kinematics are seen to be essential for the production of negative Poisson's ratios for isotropic materials containing central force linkages of positive stiffness. Non-central forces combined with pre-load can also give rise to a negative Poisson's ratio in isotropic materials. A chiral microstructure with non-central force interaction or non-affine deformation can also exhibit a negative Poisson's ratio. Toughness and damage resistance in these materials may be affected by the Poisson's ratio itself, as well as by generalized continuum aspects associated with the microstructure.

Grip Force Adjustments Reflect Prediction of Dynamic Consequences in Varying Gravitoinertial Fields

PubMed Central

White, Olivier; Thonnard, Jean-Louis; Lefèvre, Philippe; Hermsdörfer, Joachim

2018-01-01

Humans have a remarkable ability to adjust the way they manipulate tools through a genuine regulation of grip force according to the task. However, rapid changes in the dynamical context may challenge this skill, as shown in many experimental approaches. Most experiments adopt perturbation paradigms that affect only one sensory modality. We hypothesize that very fast adaptation can occur if coherent information from multiple sensory modalities is provided to the central nervous system. Here, we test whether participants can switch between different and never experienced dynamical environments induced by centrifugation of the body. Seven participants lifted an object four times in a row successively in 1, 1.5, 2, 2.5, 2, 1.5, and 1 g. We continuously measured grip force, load force and the gravitoinertial acceleration that was aligned with body axis (perceived gravity). Participants adopted stereotyped grasping movements immediately upon entry in a new environment and needed only one trial to adapt grip forces to a stable performance in each new gravity environment. This result was underlined by good correlations between grip and load forces in the first trial. Participants predictively applied larger grip forces when they expected increasing gravity steps. They also decreased grip force when they expected decreasing gravity steps, but not as much as they could, indicating imperfect anticipation in that condition. The participants' performance could rather be explained by a combination of successful scaling of grip force according to gravity changes and a separate safety factor. The data suggest that in highly unfamiliar dynamic environments, grip force regulation is characterized by a combination of a successful anticipation of the experienced environmental condition, a safety factor reflecting strategic response to uncertainties about the environment and rapid feedback mechanisms to optimize performance under constant conditions. PMID:29527176

Study on the Vehicle Dynamic Load Considering the Vehicle-Pavement Coupled Effect

NASA Astrophysics Data System (ADS)

Xu, H. L.; He, L.; An, D.

2017-11-01

The vibration of vehicle-pavement interaction system is sophisticated random vibration process and the vehicle-pavement coupled effect was not considered in the previous study. A new linear elastic model of the vehicle-pavement coupled system was established in the paper. The new model was verified with field measurement which could reflect the real vibration between vehicle and pavement. Using the new model, the study on the vehicle dynamic load considering the vehicle-pavement coupled effect showed that random forces (centralization) between vehicle and pavement were influenced largely by vehicle-pavement coupled effect. Numerical calculation indicated that the maximum of random forces in coupled model was 2.4 times than that in uncoupled model. Inquiring the reason, it was found that the main vibration frequency of the vehicle non-suspension system was similar with that of the vehicle suspension system in the coupled model and the resonance vibration lead to vehicle dynamic load increase significantly.

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.

Mechanosensation and Adaptive Motor Control in Insects.

PubMed

Tuthill, John C; Wilson, Rachel I

2016-10-24

The ability of animals to flexibly navigate through complex environments depends on the integration of sensory information with motor commands. The sensory modality most tightly linked to motor control is mechanosensation. Adaptive motor control depends critically on an animal's ability to respond to mechanical forces generated both within and outside the body. The compact neural circuits of insects provide appealing systems to investigate how mechanical cues guide locomotion in rugged environments. Here, we review our current understanding of mechanosensation in insects and its role in adaptive motor control. We first examine the detection and encoding of mechanical forces by primary mechanoreceptor neurons. We then discuss how central circuits integrate and transform mechanosensory information to guide locomotion. Because most studies in this field have been performed in locusts, cockroaches, crickets, and stick insects, the examples we cite here are drawn mainly from these 'big insects'. However, we also pay particular attention to the tiny fruit fly, Drosophila, where new tools are creating new opportunities, particularly for understanding central circuits. Our aim is to show how studies of big insects have yielded fundamental insights relevant to mechanosensation in all animals, and also to point out how the Drosophila toolkit can contribute to future progress in understanding mechanosensory processing. Copyright © 2016 Elsevier Ltd. All rights reserved.

The effect of contextual cues on the encoding of motor memories.

PubMed

Howard, Ian S; Wolpert, Daniel M; Franklin, David W

2013-05-01

Several studies have shown that sensory contextual cues can reduce the interference observed during learning of opposing force fields. However, because each study examined a small set of cues, often in a unique paradigm, the relative efficacy of different sensory contextual cues is unclear. In the present study we quantify how seven contextual cues, some investigated previously and some novel, affect the formation and recall of motor memories. Subjects made movements in a velocity-dependent curl field, with direction varying randomly from trial to trial but always associated with a unique contextual cue. Linking field direction to the cursor or background color, or to peripheral visual motion cues, did not reduce interference. In contrast, the orientation of a visual object attached to the hand cursor significantly reduced interference, albeit by a small amount. When the fields were associated with movement in different locations in the workspace, a substantial reduction in interference was observed. We tested whether this reduction in interference was due to the different locations of the visual feedback (targets and cursor) or the movements (proprioceptive). When the fields were associated only with changes in visual display location (movements always made centrally) or only with changes in the movement location (visual feedback always displayed centrally), a substantial reduction in interference was observed. These results show that although some visual cues can lead to the formation and recall of distinct representations in motor memory, changes in spatial visual and proprioceptive states of the movement are far more effective than changes in simple visual contextual cues.

Satellite orbits in Levi-Civita space

NASA Astrophysics Data System (ADS)

Humi, Mayer

2018-03-01

In this paper we consider satellite orbits in central force field with quadratic drag using two formalisms. The first using polar coordinates in which the satellite angular momentum plays a dominant role. The second is in Levi-Civita coordinates in which the energy plays a central role. We then merge these two formalisms by introducing polar coordinates in Levi-Civita space and derive a new equation for satellite orbits which unifies these two paradigms. In this equation energy and angular momentum appear on equal footing and thus characterize the orbit by its two invariants. Using this formalism we show that equatorial orbits around oblate spheroids can be expressed analytically in terms of Elliptic functions. In the second part of the paper we derive in Levi-Civita coordinates a linearized equation for the relative motion of two spacecrafts whose trajectories are in the same plane. We carry out also a numerical verification of these equations.

Tensegrity, cellular biophysics, and the mechanics of living systems

PubMed Central

Ingber, Donald E.; Wang, Ning; Stamenović, Dimitrije

2014-01-01

The recent convergence between physics and biology has led many physicists to enter the fields of cell and developmental biology. One of the most exciting areas of interest has been the emerging field of mechanobiology that centers on how cells control their mechanical properties, and how physical forces regulate cellular biochemical responses, a process that is known as mechanotransduction. In this article, we review the central role that tensegrity (tensional integrity) architecture, which depends on tensile prestress for its mechanical stability, plays in biology. We describe how tensional prestress is a critical governor of cell mechanics and function, and how use of tensegrity by cells contributes to mechanotransduction. Theoretical tensegrity models are also described that predict both quantitative and qualitative behaviors of living cells, and these theoretical descriptions are placed in context of other physical models of the cell. In addition, we describe how tensegrity is used at multiple size scales in the hierarchy of life — from individual molecules to whole living organisms — to both stabilize three-dimensional form and to channel forces from the macroscale to the nanoscale, thereby facilitating mechanochemical conversion at the molecular level. PMID:24695087

A model-based exploration of the role of pattern generating circuits during locomotor adaptation.

PubMed

Marjaninejad, Ali; Finley, James M

2016-08-01

In this study, we used a model-based approach to explore the potential contributions of central pattern generating circuits (CPGs) during adaptation to external perturbations during locomotion. We constructed a neuromechanical modeled of locomotion using a reduced-phase CPG controller and an inverted pendulum mechanical model. Two different forms of locomotor adaptation were examined in this study: split-belt treadmill adaptation and adaptation to a unilateral, elastic force field. For each simulation, we first examined the effects of phase resetting and varying the model's initial conditions on the resulting adaptation. After evaluating the effect of phase resetting on the adaptation of step length symmetry, we examined the extent to which the results from these simple models could explain previous experimental observations. We found that adaptation of step length symmetry during split-belt treadmill walking could be reproduced using our model, but this model failed to replicate patterns of adaptation observed in response to force field perturbations. Given that spinal animal models can adapt to both of these types of perturbations, our findings suggest that there may be distinct features of pattern generating circuits that mediate each form of adaptation.

Pioneers in Psychopharmacology.

PubMed

Healy, David

1998-12-01

In pursuing the history of any field, even one in which many of the main exponents are still alive, it can be very difficult to establish facts and priorities. Detailed scrutiny of the events leading to the recognition of the antidepressant effects of iproniazid, in which Nathan Kline was involved, may fail to establish the exact sequence of events or the sources of inspiration for a discovery (Healy, 1997). Quite apart from the 'facts' behind the antidepressant story, Kline's role in the story beautifully illustrates one of the sayings of Francis Galton, to the effect that in history the driving force may not lie with the first discoverer of a new scientific fact, but rather with the individual who was the first to persuade the world of the importance of a particular discovery. This maxim applies with some force to the three individuals who have been honoured by the CINP in 1998 for their pioneering roles in psychopharmacology - Pierre Deniker, Joel Elkes and Heinz Lehmann whose contributions to the field have included original research and also key initiatives to capture the central ground of academic and public opinion for the new science. They have been science makers rather than just scientists.

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.

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

Intensification of North American Megadroughts through Surface and Dust Aerosol Forcing

NASA Technical Reports Server (NTRS)

Cook, Benjamin I.; Seager, Richard; Miller, Ron L.; Mason, Joseph A

2013-01-01

Tree-ring-based reconstructions of the Palmer drought severity index (PDSI) indicate that, during the Medieval Climate Anomaly (MCA), the central plains of North America experienced recurrent periods of drought spanning decades or longer. These megadroughts had exceptional persistence compared to more recent events, but the causes remain uncertain. The authors conducted a suite of general circulation model experiments to test the impact of sea surface temperature (SST) and land surface forcing on the MCA megadroughts over the central plains. The land surface forcing is represented as a set of dune mobilization boundary conditions, derived from available geomorphological evidence and modeled as increased bare soil area and a dust aerosol source (32deg-44degN, 105deg-95degW). In the experiments, cold tropical Pacific SST forcing suppresses precipitation over the central plains but cannot reproduce the overall drying or persistence seen in the PDSI reconstruction. Droughts in the scenario with dust aerosols, however, are amplified and have significantly longer persistence than in other model experiments, more closely matching the reconstructed PDSI. This additional drying occurs because the dust increases the shortwave planetary albedo, reducing energy inputs to the surface and boundary layer. The energy deficit increases atmospheric stability, inhibiting convection and reducing cloud cover and precipitation over the central plains. Results from this study provide the first model-based evidence that dust aerosol forcing and land surface changes could have contributed to the intensity and persistence of the central plains megadroughts, although uncertainties remain in the formulation of the boundary conditions and the future importance of these feedbacks.

Get Flat, or Get Flattened: Adapting to the Forces of Globalization

DTIC Science & Technology

2015-02-25

down leadership interest in preparing the joint force for the emerging security environment. The CCJO defines the operational problem as determining...proportional to the square of the number of users in the 8 An idea, behavior, style , or usage that...centralized, totalizing, and autocratic . To increase efficiency and maximize revenue to pay for the war governments centralized their administrations

Dynamic inversion enables external magnets to concentrate ferromagnetic rods to a central target.

PubMed

Nacev, A; Weinberg, I N; Stepanov, P Y; Kupfer, S; Mair, L O; Urdaneta, M G; Shimoji, M; Fricke, S T; Shapiro, B

2015-01-14

The ability to use magnets external to the body to focus therapy to deep tissue targets has remained an elusive goal in magnetic drug targeting. Researchers have hitherto been able to manipulate magnetic nanotherapeutics in vivo with nearby magnets but have remained unable to focus these therapies to targets deep within the body using magnets external to the body. One of the factors that has made focusing of therapy to central targets between magnets challenging is Samuel Earnshaw's theorem as applied to Maxwell's equations. These mathematical formulations imply that external static magnets cannot create a stable potential energy well between them. We posited that fast magnetic pulses could act on ferromagnetic rods before they could realign with the magnetic field. Mathematically, this is equivalent to reversing the sign of the potential energy term in Earnshaw's theorem, thus enabling a quasi-static stable trap between magnets. With in vitro experiments, we demonstrated that quick, shaped magnetic pulses can be successfully used to create inward pointing magnetic forces that, on average, enable external magnets to concentrate ferromagnetic rods to a central location.

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.

Was Dick Tracy Right? Do Magnetic Fields Rule the Cosmos?

NASA Astrophysics Data System (ADS)

Bartlett, David F.

2007-12-01

Astronomers generally subordinate magnetic forces to gravitational ones at all but the smallest scales. The 'Dual Proposal', however, introduces a new scale, λo=400 pc [1]. Here the photon has a real mass and the graviton an imaginary one, both of mc2=hc/λo = 10 - 25 eV. The resulting sinusoidal gravitational potential (φ = - (GM/r) Cos[kor], ko=2 π/λo) does not compromise solar system dynamics, explains the large tidal forces observed in the Milky Way, and predicts that the Galaxy has a central, physical stationary bar. The sinusoidal potential is powerless to bind large amorphous objects such as clusters of galaxies (or the Universe itself). Here one needs the massive photon (φ = (Q/r) Exp[- kor]). Chibisov (1976) has shown that at large scales (s>>λo), a massive photon will generally provide an attractive force rather than the usual repulsive one of the massless photon. At recent meetings of the AAS I have shown how the new cosmic magnetic fields can bind the Coma cluster or strip the gas (and plasma) from the stars in the Bullet Collision (Clowe et al 2006). In this poster, I demonstrate how magnetic fields can replace gravitational ones in cosmology. Two elements are critical. The Dark Ages are needed to explain the evolution of the scale factor a(t) from the time of nucleosynthesis to the present. Gravitational energy densities (ΔW/ΔV= (1/2) ρφ ) and magnetic energy densities (ΔW/ΔV= (1/2) J.A ) are now absolute and thus meaningful. Ref [1]: "Analogies between electricity and gravity", Metrologia 41 (2004) S115-S124.

Statistical independence of the initial conditions in chaotic mixing.

PubMed

García de la Cruz, J M; Vassilicos, J C; Rossi, L

2017-11-01

Experimental evidence of the scalar convergence towards a global strange eigenmode independent of the scalar initial condition in chaotic mixing is provided. This convergence, underpinning the independent nature of chaotic mixing in any passive scalar, is presented by scalar fields with different initial conditions casting statistically similar shapes when advected by periodic unsteady flows. As the scalar patterns converge towards a global strange eigenmode, the scalar filaments, locally aligned with the direction of maximum stretching, as described by the Lagrangian stretching theory, stack together in an inhomogeneous pattern at distances smaller than their asymptotic minimum widths. The scalar variance decay becomes then exponential and independent of the scalar diffusivity or initial condition. In this work, mixing is achieved by advecting the scalar using a set of laminar flows with unsteady periodic topology. These flows, that resemble the tendril-whorl map, are obtained by morphing the forcing geometry in an electromagnetic free surface 2D mixing experiment. This forcing generates a velocity field which periodically switches between two concentric hyperbolic and elliptic stagnation points. In agreement with previous literature, the velocity fields obtained produce a chaotic mixer with two regions: a central mixing and an external extensional area. These two regions are interconnected through two pairs of fluid conduits which transfer clean and dyed fluid from the extensional area towards the mixing region and a homogenized mixture from the mixing area towards the extensional region.

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.

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

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

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.

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.

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

Khajenabi, Fazeleh, E-mail: f.khajenabi@gu.ac.ir

We investigate the orbital motion of cold clouds in the broad-line region of active galactic nuclei subject to the gravity of a black hole, a force due to a non-isotropic central source, and a drag force proportional to the velocity square. The intercloud is described using the standard solutions for the advection-dominated accretion flows. The orbit of a cloud decays because of the drag force, but the typical timescale of clouds falling onto the central black hole is shorter compared to the linear drag case. This timescale is calculated when a cloud moves through a static or rotating intercloud. Wemore » show that when the drag force is a quadratic function of the velocity, irrespective of the initial conditions and other input parameters, clouds will generally fall onto the central region much faster than the age of whole system, and since cold clouds present in most of the broad-line regions, we suggest that mechanisms for the continuous creation of the clouds must operate in these systems.« less

Verified solutions for the gravitational attraction to an oblate spheroid: Implications for planet mass and satellite orbits

NASA Astrophysics Data System (ADS)

Hofmeister, Anne M.; Criss, Robert E.; Criss, Everett M.

2018-03-01

Forces external to the oblate spheroid shape, observed from planetary to galactic scales, are demonstrably non-central, which has important ramifications for planetary science. We simplify historic formulae and derive new analytical solutions for the gravitational potential and force outside a constant density oblate. Numerical calculations that sum point mass contributions in a >109 element mesh confirm our equations. We show that contours of constant force and potential about oblate bodies are closely approximated by two confocal families whose foci (f) respectively are (9/10)½ae and (3/5)½ae for a body with f = ae. This leads to useful approximations that address internal density variations. We demonstrate that the force on a general point is not directed towards the oblate's center, nor are forces simply proportional to the inverse square of that distance, despite forces in the equatorial and axial directions pointing towards the center. Our results explain complex dynamics of galactic systems. Because most planets and stars have an aspect ratio >0.9, the spherical approximation is reasonable except for orbits within ∼2 body radii. We show that applying the "generalized" potential, which assumes central forces, yields J2 values half those expected for oblate bodies, and probably underestimates masses of Uranus and Neptune by ∼0.2%. We show that the inner Saturnian moons are subject to non-central forces, which may affect calculations of their orbital precession. Our new series should improve interpretation of flyby data.

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.

Muscle co-contraction patterns in robot-mediated force field learning to guide specific muscle group training.

PubMed

Pizzamiglio, Sara; Desowska, Adela; Shojaii, Pegah; Taga, Myriam; Turner, Duncan L

2017-01-01

Muscle co-contraction is a strategy of increasing movement accuracy and stability employed in dealing with force perturbation of movement. It is often seen in neuropathological populations. The direction of movement influences the pattern of co-contraction, but not all movements are easily achievable for populations with motor deficits. Manipulating the direction of the force instead, may be a promising rehabilitation protocol to train movement with use of a co-contraction reduction strategy. Force field learning paradigms provide a well described procedure to evoke and test muscle co-contraction. The aim of this study was to test the muscle co-contraction pattern in a wide range of arm muscles in different force-field directions utilising a robot-mediated force field learning paradigm of motor adaptation. Forty-two participants volunteered to participate in a study utilising robot-mediated force field motor adaptation paradigm with a clockwise or counter-clockwise force field. Kinematics and surface electromyography (EMG) of eight arm muscles were measured. Both muscle activation and co-contraction was earlier and stronger in flexors in the clockwise condition and in extensors in the counter-clockwise condition. Manipulating the force field direction leads to changes in the pattern of muscle co-contraction.

The Distribution of Cloud to Ground Lightning Strike Intensities and Associated Magnetic Inductance Fields Near the Kennedy Space Center

NASA Technical Reports Server (NTRS)

Burns, Lee; Decker, Ryan

2005-01-01

Lightning strike location and peak current are monitored operationally in the Kennedy Space Center (KSC) Cape Canaveral Air Force Station (CCAFS) area by the Cloud to Ground Lightning Surveillance System (CGLSS). The present study compiles ten years worth of CGLSS data into a database of near strikes. Using shuffle launch platform LP39A as a convenient central point, all strikes recorded within a 20-mile radius for the period of record O R ) from January 1, 1993 to December 31,2002 were included in the subset database. Histograms and cumulative probability curves are produced for both strike intensity (peak current, in kA) and the corresponding magnetic inductance fields (in A/m). Results for the full POR have application to launch operations lightning monitoring and post-strike test procedures.

Faith in floods: Field and theory in landscape evolution before geomorphology

NASA Astrophysics Data System (ADS)

Montgomery, David R.

2013-10-01

Opinions about the origin of topography have long marked the frontier between science and religion. The creation of the world we know is central to religious and secular world views; and until recently the power to shape landscapes lay beyond the reach of mortals, inviting speculation as to a role for divine intervention. For centuries, Christians framed rational inquiry into the origin of topography around theories for how Noah's Flood shaped mountains and carved valleys. Only as geologists learned how to decipher Earth history and read the signature of Earth surface processes did naturalists come to understand the forces that shaped the world. In this sense, the historical roots of geomorphology lie in the tension between faith in theories and the compelling power of field observations—issues that remain relevant to the practice of geomorphology today.

Ground-water hydrology of the Cocoa well-field area, Orange County, Florida

USGS Publications Warehouse

Tibbals, C.H.; Frazee, J.M.

1976-01-01

The city of Cocoa, Brevard County, Florida, supplies water for much of central Brevard County including Cape Kennedy and Patrick Air Force Base. The water supply is obtained from a well field in east Orange County. Many of the easternmost wells in that well field yield salty water (chloride concentration greater than 250 milligrams per liter). The interface between the fresh and salty water in the west part of the well field occurs at a depth of about 1,400 feet. An upward hydraulic gradient exists between the the lower (salty) zones and the upper, or pumped zones of the Floridan aquifer in the west part of the well field. Secondary artesian aquifers in the well-field area are relatively high-yielding but are of limited areal extent. However, they are suitable as a source of water for supplemental supply or for artificially recharging the Floridan aquifer. Fresh water was transferred by siphon from a secondary artesian aquifer to the Floridan aquifer at 90 gallons per minute. Artificial recharge and recovery experiments show that it is feasible to retrieve fresh water stored in salty zones of the Floridan aquifer. (Woodard-USGS)

Upper Ocean Momentum Response to Hurricane Forcing

NASA Astrophysics Data System (ADS)

Shay, L. K.; Jaimes de la Cruz, B.; Uhlhorn, E.

2016-02-01

The oceanic velocity response of the Loop Current (LC) and its complex warm and cold eddy field to hurricanes is critical to evaluate coupled operational forecast models. Direct velocity measurements of ocean current (including temperature and salinity) fields during hurricanes are needed to understand these complex interaction processes. As part of NOAA Intensity Forecasting Experiments, airborne expendable bathythermographs (AXBT), Conductivity-Temperature-Depth (AXCTD), and Current Profilers (AXCP) probes have been deployed in several major hurricanes from the NOAA research aircraft over the Gulf. Over the last decade, profilers were deployed in Isidore and Lili, Katrina and Rita, Gustav and Ike and Isaac-all of which interacted with the LC and warm eddy field. Central to these interactions under hurricane forcing is the level of sea surface cooling (typically about 1oC) induced by the wind-forced current response in the LC complex. Vertical current shear and instability (e.g., Richardson number) at the base of the oceanic mixed layer is often arrested by the strong upper ocean currents associated with the LC of 1 to 1.5 m s-1. By contrast, the SST cooling response often exceeds 3.5 to 4oC away from the LC complex in the Gulf Common Water. A second aspect of the interaction between the surface wind field and the LC is that the vorticity of the background flows (based on altimetry) enhances upwelling and downwelling processes by projecting onto the wind stress. This process modulates vertical mixing process at depth by keeping the Richardson numbers above criticality. Thus, the ocean cooling is less in the LC complex allowing for a higher and more sustained enthalpy flux as determined from global positioning system sondes deployed in these storms. This level of cooling (or lack thereof) in the LC complex significant impacts hurricane intensity that often reaches severe status which affects offshore structures and coastal communities at landfall in the northern Gulf of Mexico.

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.

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.

Collapse and Fragmentation Models of Tidally Interacting Molecular Cloud Cores. IV. Initial Slow Rotation and Magnetic Field Support

NASA Astrophysics Data System (ADS)

Sigalotti, Leonardo Di G.; Klapp, Jaime

2000-03-01

Fragmentation has long been advocated as the primary mechanism for explaining the observed binary frequency among pre-main-sequence stars and, more recently, for explaining the emerging evidence for binary and multiple protostellar systems. The role of magnetic fields and ambipolar diffusion is essential to understand how dense cloud cores begin dynamic collapse and eventually fragment into protostars. Here we consider new numerical models of the gravitational collapse and fragmentation of slowly rotating molecular cloud cores, including the effects of magnetic support and ambipolar diffusion. The starting point of the evolution is provided by a magnetically stable (subcritical) condensation that results from adding a magnetic field pressure, B2/8π [with the field strength given by the scaling relation B=B0(ρ/ρ0)1/2], to a reference state consisting of a thermally supercritical (α~0.36), slowly rotating (β~0.037), Gaussian cloud core of prolate shape and central density ρ0. The effects of ambipolar diffusion are approximated by allowing the reference field strength B0 to gradually decrease over a timescale of 10 free-fall times. The models also include the effects of tidal interaction due to a gravitational encounter with another protostar, and so they may apply to low-mass star formation within a cluster-forming environment. The results indicate that the magnetic forces delay the onset of dynamic collapse, and hence of fragmentation, by an amount of time that depends on the initial central mass-to-flux ratio. Compared with previous magnetic collapse calculations of rapidly rotating (β=0.12) clouds, lower initial rotation (β~0.037) is seen to result in much shorter delay periods, thus anticipating binary fragmentation. In general, the results show that the models are still susceptible to fragment into binary systems. Intermediate magnetic support (η~0.285) and low tidal forces (τ<~0.201) may lead to final triple or quadruple protostellar systems, while increasing the size of η and τ always results in final binary protostellar cores. The formed binary systems have separations of ~200-350 AU, suggesting that the recently observed peaks around ~90 AU and 215 AU for T Tauri stars may be explained by the collapse and fragmentation of initially slowly rotating magnetic cloud cores with β<~0.04.

Treatment for Uncomplicated Plasmodium falciparum Malaria in French Soldiers Deployed in Sub-Saharan Africa: Gaps Between Policy and Field Practice.

PubMed

Perisse, Anne; Velut, Guillaume; Javelle, Emilie; Loarer, Gwion; Michel, Remy; Simon, F

2018-02-07

Malaria prevention and treatment are big challenges for the French forces deployed in sub-Saharan Africa. Since December 2013, 1,800 French soldiers have been deployed at any one time in the Central African Republic in the framework of "Operation Sangaris" and European Union Force (EUFOR). Over the 2014-2015 period, about 500 cases of malaria were notified in these troops during the operation or after their return (annual incidence: 13.4 p.100 person-year). The recommendation to use dihydroartemisinin-piperaquine (DHA-PQ) as the first-line treatment for French soldiers suffering from uncomplicated Plasmodium falciparum malaria in endemic areas is not always followed in practice in the field by French military general practitioners (GPs). We conduced a retrospective Knowledge-Attitude-Practice study by self-administered questionnaire, to all military French doctors who were in mission in Central African Republic from January 2014 to July 2015 to try to understand what were the reasons for the GP not to prescribe DHA-PQ on the field. Thirty-six GPs (53%) answered to the questionnaire. Eighty-three percent of them knew about the recommendation to use DHA-PQ for un uncomplicated Pf malaria. Fifty-eight percent had a favorable attitude toward DHA-PQ. The factors associated with the prescription of another drug (Atovaquone-proguanil) were: the habit (odds ratio [OR] 0.1, confidence interval (CI) 0-0.6], the fact that Atovaquone-proguanil is more practical to use [OR 0.01, CI 0-0.1]. In practice, only 37.5% prescribed DHA-PQ the most of the time during their mission. Factors associated with a non-favorable attitude toward DHA-PQ were: the necessity to calculate a QTc interval during the treatment [OR 0.2, confidence interval 0-0.9], and the fact that DHA-PQ must be taken on an empty stomach [OR 0.3, CI 0.1-0.8]. GP who received a formation before their mission about malaria and treatment had a favorable attitude toward DHA-PQ. There is very satisfactory knowledge by the military GPs stationed in the Central African Republic on both the recommendations and prescription of antimalarial drugs. The present study highlights some difficulties in implementing the recommendations in an operational context, notably factors limiting the prescription of DHA-PQ during military deployment (need for ECG monitoring, empty stomach, and lack of habit). Proposals can be made to improve the efficacy, tolerance, and practicability of malaria treatment in the field. The main focus should be a more flexible application of the French DHA-PQ risk management plan in the field, specific training and communication about DHA-PQ use, the generalization of ECG printing equipment in the field, and the switch from DHA-PQ to an alternative artemisinin-based combination therapy during deployments in malaria-endemic areas. © Association of Military Surgeons of the United States 2018. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Influence of gas flow and applied voltage on interaction of jets in a cross-field helium plasma jet array

NASA Astrophysics Data System (ADS)

Wan, Meng; Liu, Feng; Fang, Zhi; Zhang, Bo; Wan, Hui

2017-09-01

Atmospheric Pressure Plasma Jet arrays can greatly enhance the treatment area to fulfill the need for large-scale surface processing, while the spatial uniformity of the plasma jet array is closely related to the interactions of the adjacent jets. In this paper, a three-tube one-dimensional (1D) He plasma jet array with a cross-field needle-ring electrode structure is used to investigate the influences of the gas flow rate and applied voltage on the interactions of the adjacent jets through electrical, optical, and fluid measurements. The repulsion of the adjacent plume channels is observed using an intensified charge-coupled device (ICCD) and the influence of the gas flow rate and applied voltage on the electrostatic repulsion force, Coulomb force, is discussed. It is found that electrical coupling, mainly electrostatic repulsion force, exists among the jets in the array, which causes both the divergence of the lateral plumes and the nonlinear changes of the discharge power and the transport charge. The deflection angle of the lateral plumes with respect to the central plume in the optical images increases with the increase of applied voltage and decreases with the increase of gas flow rate. The deflection angle of the lateral plumes in the optical images is obviously larger than that of the lateral gas streams in the Schlieren images under the same experimental conditions, and the unconformity of the deflection angles is mainly attributed to the electrostatic repulsion force in adjacent plasma plume channels. The experimental results can help understand the interaction mechanisms of jets in the array and design controllable and scalable plasma jet arrays.

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

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

Short Range Tests of Gravity

NASA Astrophysics Data System (ADS)

Cardenas, Crystal; Harter, Andrew; Hoyle, C. D.; Leopardi, Holly; Smith, David

2014-03-01

Gravity was the first force to be described mathematically, yet it is the only fundamental force not well understood. The Standard Model of quantum mechanics describes interactions between the fundamental strong, weak and electromagnetic forces while Einstein's theory of General Relativity (GR) describes the fundamental force of gravity. There is yet to be a theory that unifies inconsistencies between GR and quantum mechanics. Scenarios of String Theory predicting more than three spatial dimensions also predict physical effects of gravity at sub-millimeter levels that would alter the gravitational inverse-square law. The Weak Equivalence Principle (WEP), a central feature of GR, states that all objects are accelerated at the same rate in a gravitational field independent of their composition. A violation of the WEP at any length would be evidence that current models of gravity are incorrect. At the Humboldt State University Gravitational Research Laboratory, an experiment is being developed to observe gravitational interactions below the 50-micron distance scale. The experiment measures the twist of a parallel-plate torsion pendulum as an attractor mass is oscillated within 50 microns of the pendulum, providing time varying gravitational torque on the pendulum. The size and distance dependence of the torque amplitude provide means to determine deviations from accepted models of gravity on untested distance scales. undergraduate.

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.

Key Personnel and Organizations of the Soviet Military High Command.

DTIC Science & Technology

1987-04-01

Europe--the Group of Soviet Forces Germany, Northern Group of Forces ( Poland ), Central Group of Forces (Czechoslovakia), and Southern Group of Forces...units of the groups of Soviet forces in the GDR, Poland , and Czechoslovakia; the air and ground force units from the Baltic, Belorussian, and Carpathian...military districts; the naval units of the Baltic Fleet; and the air, ground, and naval forces of the GDR, Poland , and Czechoslovakia (see Fig. 5a

Precession and atmospheric CO2 modulated variability of sea ice in the central Okhotsk Sea since 130,000 years ago

NASA Astrophysics Data System (ADS)

Lo, Li; Belt, Simon T.; Lattaud, Julie; Friedrich, Tobias; Zeeden, Christian; Schouten, Stefan; Smik, Lukas; Timmermann, Axel; Cabedo-Sanz, Patricia; Huang, Jyh-Jaan; Zhou, Liping; Ou, Tsong-Hua; Chang, Yuan-Pin; Wang, Liang-Chi; Chou, Yu-Min; Shen, Chuan-Chou; Chen, Min-Te; Wei, Kuo-Yen; Song, Sheng-Rong; Fang, Tien-Hsi; Gorbarenko, Sergey A.; Wang, Wei-Lung; Lee, Teh-Quei; Elderfield, Henry; Hodell, David A.

2018-04-01

Recent reduction in high-latitude sea ice extent demonstrates that sea ice is highly sensitive to external and internal radiative forcings. In order to better understand sea ice system responses to external orbital forcing and internal oscillations on orbital timescales, here we reconstruct changes in sea ice extent and summer sea surface temperature (SSST) over the past 130,000 yrs in the central Okhotsk Sea. We applied novel organic geochemical proxies of sea ice (IP25), SSST (TEX86L) and open water marine productivity (a tri-unsaturated highly branched isoprenoid and biogenic opal) to marine sediment core MD01-2414 (53°11.77‧N, 149°34.80‧E, water depth 1123 m). To complement the proxy data, we also carried out transient Earth system model simulations and sensitivity tests to identify contributions of different climatic forcing factors. Our results show that the central Okhotsk Sea was ice-free during Marine Isotope Stage (MIS) 5e and the early-mid Holocene, but experienced variable sea ice cover during MIS 2-4, consistent with intervals of relatively high and low SSST, respectively. Our data also show that the sea ice extent was governed by precession-dominated insolation changes during intervals of atmospheric CO2 concentrations ranging from 190 to 260 ppm. However, the proxy record and the model simulation data show that the central Okhotsk Sea was near ice-free regardless of insolation forcing throughout the penultimate interglacial, and during the Holocene, when atmospheric CO2 was above ∼260 ppm. Past sea ice conditions in the central Okhotsk Sea were therefore strongly modulated by both orbital-driven insolation and CO2-induced radiative forcing during the past glacial/interglacial cycle.

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.

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

Integrating physical stress, growth, and development.

PubMed

Uyttewaal, Magalie; Traas, Jan; Hamant, Olivier

2010-02-01

Linking the gene regulatory network to morphogenesis is a central question in developmental biology. Shape relies on the combined actions of biochemistry and biophysics, two parameters that are under local genetic control. The blooming of molecular biology since the 1970s has promoted a biochemical view of development, leaving behind the contribution of physical forces. Recently, the development of new techniques, such as live imaging, micromechanical approaches, and computer modeling, has revitalized the biomechanics field. In this review, we use shoot apical meristem development to illustrate how biochemistry and biomechanics cooperate to integrate the local cellular gene input into global growth patterns. Copyright 2009 Elsevier Ltd. All rights reserved.

Optimal orbit transfer suitable for large flexible structures

NASA Technical Reports Server (NTRS)

Chatterjee, Alok K.

1989-01-01

The problem of continuous low-thrust planar orbit transfer of large flexible structures is formulated as an optimal control problem with terminal state constraints. The dynamics of the spacecraft motion are treated as a point-mass central force field problem; the thrust-acceleration magnitude is treated as an additional state variable; and the rate of change of thrust-acceleration is treated as a control variable. To ensure smooth transfer, essential for flexible structures, an additional quadratic term is appended to the time cost functional. This term penalizes any abrupt change in acceleration. Numerical results are presented for the special case of a planar transfer.

Consolidation of geologic studies of geopressured-geothermal resources in Texas: Barrier-bar tidal-channel reservoir facies architecture, Jackson Group, Prado Field, South Texas

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

Seni, S.J.; Choh, S.J.

1993-09-01

Sandstone reservoirs in the Jackson barrier/strandplain play are characterized by low recovery efficiencies and thus contain a large hydrocarbon resource target potentially amenable to advanced recovery techniques. Prado field, Jim Hogg County, South Texas, has produced over 23 million bbl of oil and over 32 million mcf gas from combination structural-stratigraphic traps in the Eocene lower Jackson Group. Hydrocarbon entrapment at Prado field is a result of anticlinal nosing by differential compaction and updip pinch-out of barrier bar sandstone. Relative base-level lowering resulted in forced regression that established lower Jackson shoreline sandstones in a relatively distal location in central Jimmore » Hogg County. Reservoir sand bodies at Prado field comprise complex assemblages of barrier-bar, tidal-inlet fill, back-barrier bar, and shoreface environments. Subsequent progradation built the barrier-bar system seaward 1 to 2 mi. With the barrier-bar system, favorable targets for hydrocarbon reexploration are concentrated in tidal-inlet facies because they possess the greatest degree of depositional heterogeneity.« less

Capture of nonmagnetic particles and living cells using a microelectromagnetic system

NASA Astrophysics Data System (ADS)

Aki, Atsushi; Ito, Osamu; Morimoto, Hisao; Nagaoka, Yutaka; Nakajima, Yoshikata; Mizuki, Toru; Hanajiri, Tatsuro; Usami, Ron; Maekawa, Toru

2008-11-01

We develop a microelectromagnetic system to trap nonmagnetic materials such as micropolystyrene particles and yeast cells in particular areas. We fabricate gold films, the width of the central narrow part is 22 μm, and flow an electric current through the films. We then apply an external uniform dc magnetic field to weaken the local magnetic field at the narrow part so that a nonuniform magnetic field is produced. We demonstrate that the particles, which are dispersed in magnetic fluid, are successfully trapped at the narrow part of the film. We evaluate the driving force acting on a microparticle in the nonuniform magnetic field and carry out a Stokesian dynamics simulation of the motion of the particles. We show that yeast cells are also trapped at the narrow part of the film. Finally, we fabricate multichannel microelectromagnets so that yeast cells are trapped at multiple points in the microelectromagnetic system. The present system may be applied to cell transfection on a cell microarray and, therefore, eventually contribute to progress in the identification and determination technologies of different drug targets and the functions of genes and proteins.

MAGNETO-FRICTIONAL MODELING OF CORONAL NONLINEAR FORCE-FREE FIELDS. I. TESTING WITH ANALYTIC SOLUTIONS

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

Guo, Y.; Keppens, R.; Xia, C.

2016-09-10

We report our implementation of the magneto-frictional method in the Message Passing Interface Adaptive Mesh Refinement Versatile Advection Code (MPI-AMRVAC). The method aims at applications where local adaptive mesh refinement (AMR) is essential to make follow-up dynamical modeling affordable. We quantify its performance in both domain-decomposed uniform grids and block-adaptive AMR computations, using all frequently employed force-free, divergence-free, and other vector comparison metrics. As test cases, we revisit the semi-analytic solution of Low and Lou in both Cartesian and spherical geometries, along with the topologically challenging Titov–Démoulin model. We compare different combinations of spatial and temporal discretizations, and find thatmore » the fourth-order central difference with a local Lax–Friedrichs dissipation term in a single-step marching scheme is an optimal combination. The initial condition is provided by the potential field, which is the potential field source surface model in spherical geometry. Various boundary conditions are adopted, ranging from fully prescribed cases where all boundaries are assigned with the semi-analytic models, to solar-like cases where only the magnetic field at the bottom is known. Our results demonstrate that all the metrics compare favorably to previous works in both Cartesian and spherical coordinates. Cases with several AMR levels perform in accordance with their effective resolutions. The magneto-frictional method in MPI-AMRVAC allows us to model a region of interest with high spatial resolution and large field of view simultaneously, as required by observation-constrained extrapolations using vector data provided with modern instruments. The applications of the magneto-frictional method to observations are shown in an accompanying paper.« less

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.

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.

How accurately do force fields represent protein side chain ensembles?

PubMed

Petrović, Dušan; Wang, Xue; Strodel, Birgit

2018-05-23

Although the protein backbone is the most fundamental part of the structure, the fine-tuning of side-chain conformations is important for protein function, for example, in protein-protein and protein-ligand interactions, and also in enzyme catalysis. While several benchmarks testing the performance of protein force fields for side chain properties have already been published, they often considered only a few force fields and were not tested against the same experimental observables; hence, they are not directly comparable. In this work, we explore the ability of twelve force fields, which are different flavors of AMBER, CHARMM, OPLS, or GROMOS, to reproduce average rotamer angles and rotamer populations obtained from extensive NMR studies of the 3 J and residual dipolar coupling constants for two small proteins: ubiquitin and GB3. Based on a total of 196 μs sampling time, our results reveal that all force fields identify the correct side chain angles, while the AMBER and CHARMM force fields clearly outperform the OPLS and GROMOS force fields in estimating rotamer populations. The three best force fields for representing the protein side chain dynamics are AMBER 14SB, AMBER 99SB*-ILDN, and CHARMM36. Furthermore, we observe that the side chain ensembles of buried amino acid residues are generally more accurately represented than those of the surface exposed residues. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.

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.

The Magnetorotational Instability in a Collisionless Plasma

NASA Astrophysics Data System (ADS)

Quataert, Eliot; Dorland, William; Hammett, Gregory W.

2002-09-01

We consider the linear axisymmetric stability of a differentially rotating collisionless plasma in the presence of a weak magnetic field; we restrict our analysis to wavelengths much larger than the proton Larmor radius. This is the kinetic version of the magnetorotational instability explored extensively as a mechanism for magnetic field amplification and angular momentum transport in accretion disks. The kinetic calculation is appropriate for hot accretion flows onto compact objects and for the growth of very weak magnetic fields, where the collisional mean free path is larger than the wavelength of the unstable modes. We show that the kinetic instability criterion is the same as in MHD, namely that the angular velocity decrease outward. However, nearly every mode has a linear kinetic growth rate that differs from its MHD counterpart. The kinetic growth rates also depend explicitly on β, i.e., on the ratio of the gas pressure to the pressure of the seed magnetic field. For β~1 the kinetic growth rates are similar to the MHD growth rates, while for β>>1 they differ significantly. For β>>1, the fastest growing mode has a growth rate ~sqrt(3)Ω for a Keplerian disk, larger than its MHD counterpart; there are also many modes whose growth rates are negligible, <~β-1/2Ω<<Ω. We provide a detailed physical interpretation of these results and show that gas pressure forces, rather than just magnetic forces, are central to the behavior of the magnetorotational instability in a collisionless plasma. We also discuss the astrophysical implications of our analysis.

Magnetic field and radiative transfer modelling of a quiescent prominence

NASA Astrophysics Data System (ADS)

Gunár, S.; Schwartz, P.; Dudík, J.; Schmieder, B.; Heinzel, P.; Jurčák, J.

2014-07-01

Aims: The aim of this work is to analyse the multi-instrument observations of the June 22, 2010 prominence to study its structure in detail, including the prominence-corona transition region and the dark bubble located below the prominence body. Methods: We combined results of the 3D magnetic field modelling with 2D prominence fine structure radiative transfer models to fully exploit the available observations. Results: The 3D linear force-free field model with the unsheared bipole reproduces the morphology of the analysed prominence reasonably well, thus providing useful information about its magnetic field configuration and the location of the magnetic dips. The 2D models of the prominence fine structures provide a good representation of the local plasma configuration in the region dominated by the quasi-vertical threads. However, the low observed Lyman-α central intensities and the morphology of the analysed prominence suggest that its upper central part is not directly illuminated from the solar surface. Conclusions: This multi-disciplinary prominence study allows us to argue that a large part of the prominence-corona transition region plasma can be located inside the magnetic dips in small-scale features that surround the cool prominence material located in the dip centre. We also argue that the dark prominence bubbles can be formed because of perturbations of the prominence magnetic field by parasitic bipoles, causing them to be devoid of the magnetic dips. Magnetic dips, however, form thin layers that surround these bubbles, which might explain the occurrence of the cool prominence material in the lines of sight intersecting the prominence bubbles. Movie and Appendix A are available in electronic form at http://www.aanda.org

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

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.

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.

Effect of acoustic field parameters on arc acoustic binding during ultrasonic wave-assisted arc welding.

PubMed

Xie, Weifeng; Fan, Chenglei; Yang, Chunli; Lin, Sanbao

2016-03-01

As a newly developed arc welding method, power ultrasound has been successfully introduced into arc and weld pool during ultrasonic wave-assisted arc welding process. The advanced process for molten metals can be realized by utilizing additional ultrasonic field. Under the action of the acoustic wave, the plasma arc as weld heat source is regulated and its characteristics make an obvious change. Compared with the conventional arc, the ultrasonic wave-assisted arc plasma is bound significantly and becomes brighter. To reveal the dependence of the acoustic binding force on acoustic field parameters, a two-dimensional acoustic field model for ultrasonic wave-assisted arc welding device is established. The influences of the radiator height, the central pore radius, the radiator radius, and curvature radius or depth of concave radiator surface are discussed using the boundary element method. Then the authors analyze the resonant mode by this relationship curve between acoustic radiation power and radiator height. Furthermore, the best acoustic binding ability is obtained by optimizing the geometric parameters of acoustic radiator. In addition, three concave radiator surfaces including spherical cap surface, paraboloid of revolution, and rotating single curved surface are investigated systematically. Finally, both the calculation and experiment suggest that, to obtain the best acoustic binding ability, the ultrasonic wave-assisted arc welding setup should be operated under the first resonant mode using a radiator with a spherical cap surface, a small central pore, a large section radius and an appropriate curvature radius. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

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

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

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.

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.

Phytoplankton pigment patterns and wind forcing off central California

NASA Technical Reports Server (NTRS)

Abbott, Mark R.; Barksdale, Brett

1991-01-01

Mesoscale variability in phytoplankton pigment distributions of central California during the spring-summer upwelling season are studied via a 4-yr time series of high-resolution coastal zone color scanner imagery. Empirical orthogonal functions are used to decompose the time series of spatial images into its dominant modes of variability. The coupling between wind forcing of the upper ocean and phytoplankton distribution on mesoscales is investigated. Wind forcing, in particular the curl of the wind stress, was found to play an important role in the distribution of phytoplankton pigment in the California Current. The spring transition varies in timing and intensity from year to year but appears to be a recurrent feature associated with the rapid onset of the upwelling-favorable winds. Although the underlying dynamics may be dominated by processes other than forcing by wind stress curl, it appears that curl may force the variability of the filaments and hence the pigment patterns.

Changes in force associated with the amount of aligner activation and lingual bodily movement of the maxillary central incisor

PubMed Central

Li, Xiaowei; Ren, Chaochao; Wang, Zheyao; Zhao, Pai; Wang, Hongmei

2016-01-01

Objective The purposes of this study were to measure the orthodontic forces generated by thermoplastic aligners and investigate the possible influences of different activations for lingual bodily movements on orthodontic forces, and their attenuation. Methods Thermoplastic material of 1.0-mm in thickness was used to manufacture aligners for 0.2, 0.3, 0.4, 0.5, and 0.6 mm activations for lingual bodily movements of the maxillary central incisor. The orthodontic force in the lingual direction delivered by the thermoplastic aligners was measured using a micro-stress sensor system for the invisible orthodontic technique, and was monitored for 2 weeks. Results Orthodontic force increased with the amount of activation of the aligner in the initial measurements. The attenuation speed in the 0.6 mm group was faster than that of the other groups (p < 0.05). All aligners demonstrated rapid relaxation in the first 8 hours, which then decreased slowly and plateaued on day 4 or 5. Conclusions The amount of activation had a substantial influence on the orthodontic force imparted by the aligners. The results suggest that the activation of lingual bodily movement of the maxillary central incisor should not exceed 0.5 mm. The initial 4 or 5 days is important with respect to orthodontic treatment incorporating an aligner. PMID:27019820

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.

Relativistic Newtonian dynamics for objects and particles

NASA Astrophysics Data System (ADS)

Friedman, Y.

2017-04-01

Relativistic Newtonian Dynamics (RND) was introduced in a series of recent papers by the author, in partial cooperation with J. M. Steiner. RND was capable of describing non-classical behavior of motion under a central attracting force. RND incorporates the influence of potential energy on spacetime in Newtonian dynamics, treating gravity as a force in flat spacetime. It was shown that this dynamics predicts accurately gravitational time dilation, the anomalous precession of Mercury and the periastron advance of any binary. In this paper the model is further refined and extended to describe also the motion of both objects with non-zero mass and massless particles, under a conservative attracting force. It is shown that for any conservative force a properly defined energy is conserved on the trajectories and if this force is central, the angular momentum is also preserved. An RND equation of motion is derived for motion under a conservative force. As an application, it is shown that RND predicts accurately also the Shapiro time delay - the fourth test of GR.

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.

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.

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

Vertical and Horizontal Forces: A Framework for Understanding Airpower Command and Control

DTIC Science & Technology

2014-05-22

failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ...ABSTRACT The Air Force has long maintained the tenet of “centralized control , decentralized execution.” Changes in the contextual environment and...help commanders understand how command and control (C2) systems work best today. The proposed cognitive framework moves beyond centralization

Citizen Airmen. A History of the Air Force Reserve 1946-1994

DTIC Science & Technology

1997-01-01

board, Stratemeyer’s staff thought that the Air Force Reserve program’s first priority should be to provide individual reservists to enable active...requirements for it. Others insisted that the program’s management should be centralized in the interest of efficiency. Many who argued for centralization...Davis Highway, Suite 1204, Arlington VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be

Seasonal Sea-Level Variations in San Francisco Bay in Response to Atmospheric Forcing, 1980

USGS Publications Warehouse

Wang, Jingyuan; Cheng, R.T.; Smith, P.C.

1997-01-01

The seasonal response of sea level in San Francisco Bay (SFB) to atmospheric forcing during 1980 is investigated. The relations between sea-level data from the Northern Reach, Central Bay and South Bay, and forcing by local wind stresses, sea level pressure (SLP), runoff and the large scale sea level pressure field are examined in detail. The analyses show that the sea-level elevations and slopes respond to the along-shore wind stress T(V) at most times of the year, and to the cross-shore wind stress T(N) during two transition periods in spring and autumn. River runoff raises the sea-level elevation during winter. It is shown that winter precipitation in the SFB area is mainly attributed to the atmospheric circulation associated with the Alcutian Low, which transports the warm, moist air into the Bay area. A multiple linear regression model is employed to estimate the independent contributions of barometric pressure and wind stress to adjusted sea level. These calculations have a simple dynamical interpretation which confirms the importance of along-shore wind to both sea level and north-south slope within the Bay.

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.

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

The new approach to science and technology in Poland

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

Karczewski, W.

1993-01-01

In the past, the entire field of science and technology in Poland was divided into three sectors: the Academy of Sciences, the universities and other academic institutions, and the research and development institutes. The level of collaboration among these sectors was low, and the system of financing science and technology was centralized, bureaucratic, and inefficient. The present Science Bill,' which came into force in January, 1991, has three important new features: autonomy, scientific merit, and openness. The coordination of government policy in this field has been entrusted to the KBN (State Committee for Scientific Research). Members of the Committee andmore » its two commissions - one each for basic and applied research - are elected by the scientific community in direct two-stage elections. This new approach to the management of scientific research organization and financing should result in better utilization of budgetary resources allocated for science in Poland.« less

Dynamics of Magnetic Flux Tubes in an Advective Flow around a Black Hole

NASA Astrophysics Data System (ADS)

Deb, Arnab; Chakrabarti, Sandip Kumar; Giri, Kinsuk

2016-07-01

Magnetic fields cannibalized by an accretion flow would very soon have a dominant toroidal component. Without changing the topology, we study the movements of these flux tubes inside a geometrically thick advective disk which undergo centrifugal pressure supported shocks. We also consider the effects of the flux tubes on the flow. We use a finite element method (Total Variation Diminishing) for this purpose and specifically focussed whether the flux tubes contribute to changes in outflow properties in terms of its collimation and outflow rates. It is seen that depending upon the cross sectional radius of the flux tubes (which control the drag force), these field lines may move towards the central object or oscillate vertically before eventually escaping out of the funnel wall (pressure zero surface). These interesting results obtained with and without flux tubes point to the role the flux tubes play in collimation of jets and outflows.

Microwave-mediated magneto-optical trap for polar molecules

NASA Astrophysics Data System (ADS)

Dizhou, Xie; Wenhao, Bu; Bo, Yan

2016-05-01

Realizing a molecular magneto-optical trap has been a dream for cold molecular physicists for a long time. However, due to the complex energy levels and the small effective Lande g-factor of the excited states, the traditional magneto-optical trap (MOT) scheme does not work very well for polar molecules. One way to overcome this problem is the switching MOT, which requires very fast switching of both the magnetic field and the laser polarizations. Switching laser polarizations is relatively easy, but fast switching of the magnetic field is experimentally challenging. Here we propose an alternative approach, the microwave-mediated MOT, which requires a slight change of the current experimental setup to solve the problem. We calculate the MOT force and compare it with the traditional MOT and the switching MOT scheme. The results show that we can operate a good MOT with this simple setup. Project supported by the Fundamental Research Funds for the Central Universities of China.

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.

Lagrangian mixed layer modeling of the western equatorial Pacific

NASA Technical Reports Server (NTRS)

Shinoda, Toshiaki; Lukas, Roger

1995-01-01

Processes that control the upper ocean thermohaline structure in the western equatorial Pacific are examined using a Lagrangian mixed layer model. The one-dimensional bulk mixed layer model of Garwood (1977) is integrated along the trajectories derived from a nonlinear 1 1/2 layer reduced gravity model forced with actual wind fields. The Global Precipitation Climatology Project (GPCP) data are used to estimate surface freshwater fluxes for the mixed layer model. The wind stress data which forced the 1 1/2 layer model are used for the mixed layer model. The model was run for the period 1987-1988. This simple model is able to simulate the isothermal layer below the mixed layer in the western Pacific warm pool and its variation. The subduction mechanism hypothesized by Lukas and Lindstrom (1991) is evident in the model results. During periods of strong South Equatorial Current, the warm and salty mixed layer waters in the central Pacific are subducted below the fresh shallow mixed layer in the western Pacific. However, this subduction mechanism is not evident when upwelling Rossby waves reach the western equatorial Pacific or when a prominent deepening of the mixed layer occurs in the western equatorial Pacific or when a prominent deepening of the mixed layer occurs in the western equatorial Pacific due to episodes of strong wind and light precipitation associated with the El Nino-Southern Oscillation. Comparison of the results between the Lagrangian mixed layer model and a locally forced Eulerian mixed layer model indicated that horizontal advection of salty waters from the central Pacific strongly affects the upper ocean salinity variation in the western Pacific, and that this advection is necessary to maintain the upper ocean thermohaline structure in this region.

Growth Cone Biomechanics in Peripheral and Central Nervous System Neurons

NASA Astrophysics Data System (ADS)

Urbach, Jeffrey; Koch, Daniel; Rosoff, Will; Geller, Herbert

2012-02-01

The growth cone, a highly motile structure at the tip of an axon, integrates information about the local environment and modulates outgrowth and guidance, but little is known about effects of external mechanical cues and internal mechanical forces on growth-cone mediated guidance. We have investigated neurite outgrowth, traction forces and cytoskeletal substrate coupling on soft elastic substrates for dorsal root ganglion (DRG) neurons (from the peripheral nervous system) and hippocampal neurons (from the central) to see how the mechanics of the microenvironment affect different populations. We find that the biomechanics of DRG neurons are dramatically different from hippocampal, with DRG neurons displaying relatively large, steady traction forces and maximal outgrowth and forces on substrates of intermediate stiffness, while hippocampal neurons display weak, intermittent forces and limited dependence of outgrowth and forces on substrate stiffness. DRG growth cones have slower rates of retrograde actin flow and higher density of localized paxillin (a protein associated with substrate adhesion complexes) compared to hippocampal neurons, suggesting that the difference in force generation is due to stronger adhesions and therefore stronger substrate coupling in DRG growth cones.

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

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.

Midlatitude atmosphere-ocean interaction during El Nino. Part I. The north Pacific ocean

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

Alexander, M.A.

Atmosphere-ocean modeling experiments are used to investigate the formation of sea surface temperature (SST) anomalies in the North Pacific Ocean during fall and winter of the El Nino year. Experiments in which the NCAR Community Climate Model (CCM) surface fields are used to force a mixed-layer ocean model in the North Pacific (no air-sea feedback) are compared to simulations in which the CCM and North Pacific Ocean model are coupled. Anomalies in the atmosphere and the North Pacific Ocean during El Nino are obtained from the difference between simulations with and without prescribed warm SST anomalies in the tropical Pacific.more » In both the forced and coupled experiments, the anomaly pattern resembles a composite of the actual SST anomaly field during El Nino: warm SSTs develop along the coast of North America and cold SSTs form in the central Pacific. In the coupled simulations, air-sea interaction results in a 25% to 50% reduction in the magnitude of the SST and mixed-layer depth anomalies, resulting in more realistic SST fields. Coupling also decreases the SST anomaly variance; as a result, the anomaly centers remain statistically significant even though the magnitude of the anomalies is reduced. Three additional sensitivity studies indicate that air-sea feedback and entrainment act to damp SST anomalies while Ekman pumping has a negligible effect on mixed-layer depth and SST anomalies in midatitudes.« less

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.

How are tonic and phasic cardiovascular changes related to central motor command?

PubMed

Jennings, J R; van der Molen, M W; Brock, K; Somsen, R J

1993-07-01

We examined the influence of central motor command on heart rate, respiration, and peripheral vascular activity. Central command was enhanced or reduced using tendon vibration. Muscle tension was held constant permitting the examination of variation in central command. Experiment 1 demonstrated in 13 college-aged males an enhancement of heart rate and vascular responses to an isometric, extensor contraction when vibration of the flexor tendon was added. Experiment 2 asked whether changes in central command interacted with phasic cardiovascular changes such as stimulus-linked anticipatory cardiac deceleration. Twenty college-aged males performed either an isometric flexor or extensor contraction with or without flexor tendon vibration. As expected, vibration enhanced cardiovascular change with extensor contraction more than with flexor contraction. Relative to control contractions, however, the flexor change was not an absolute decrease in cardiovascular change. More importantly, tendon vibration failed to alter phasic cardiovascular changes. Force and central commands for force induce cardiovascular change, but this change seems independent of phasic changes induced by the anticipation and processing of environmental stimuli.

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…

Compact orthogonal NMR field sensor

DOEpatents

Gerald, II, Rex E.; Rathke, Jerome W [Homer Glen, IL

2009-02-03

A Compact Orthogonal Field Sensor for emitting two orthogonal electro-magnetic fields in a common space. More particularly, a replacement inductor for existing NMR (Nuclear Magnetic Resonance) sensors to allow for NMR imaging. The Compact Orthogonal Field Sensor has a conductive coil and a central conductor electrically connected in series. The central conductor is at least partially surrounded by the coil. The coil and central conductor are electrically or electro-magnetically connected to a device having a means for producing or inducing a current through the coil and central conductor. The Compact Orthogonal Field Sensor can be used in NMR imaging applications to determine the position and the associated NMR spectrum of a sample within the electro-magnetic field of the central conductor.

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.

Using Pulsed Power for Hydrodynamic Code Validation

DTIC Science & Technology

2001-06-01

Air Force Research Laboratory ( AFRL ). A...bank at the Air Force Research Laboratory ( AFRL ). A cylindrical aluminum liner that is magnetically imploded onto a central target by self-induced...James Degnan, George Kiuttu Air Force Research Laboratory Albuquerque, NM 87117 Abstract As part of ongoing hydrodynamic code

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.

Phantom-GRAPE: Numerical software library to accelerate collisionless N-body simulation with SIMD instruction set on x86 architecture

NASA Astrophysics Data System (ADS)

Tanikawa, Ataru; Yoshikawa, Kohji; Nitadori, Keigo; Okamoto, Takashi

2013-02-01

We have developed a numerical software library for collisionless N-body simulations named "Phantom-GRAPE" which highly accelerates force calculations among particles by use of a new SIMD instruction set extension to the x86 architecture, Advanced Vector eXtensions (AVX), an enhanced version of the Streaming SIMD Extensions (SSE). In our library, not only the Newton's forces, but also central forces with an arbitrary shape f(r), which has a finite cutoff radius rcut (i.e. f(r)=0 at r>rcut), can be quickly computed. In computing such central forces with an arbitrary force shape f(r), we refer to a pre-calculated look-up table. We also present a new scheme to create the look-up table whose binning is optimal to keep good accuracy in computing forces and whose size is small enough to avoid cache misses. Using an Intel Core i7-2600 processor, we measure the performance of our library for both of the Newton's forces and the arbitrarily shaped central forces. In the case of Newton's forces, we achieve 2×109 interactions per second with one processor core (or 75 GFLOPS if we count 38 operations per interaction), which is 20 times higher than the performance of an implementation without any explicit use of SIMD instructions, and 2 times than that with the SSE instructions. With four processor cores, we obtain the performance of 8×109 interactions per second (or 300 GFLOPS). In the case of the arbitrarily shaped central forces, we can calculate 1×109 and 4×109 interactions per second with one and four processor cores, respectively. The performance with one processor core is 6 times and 2 times higher than those of the implementations without any use of SIMD instructions and with the SSE instructions. These performances depend only weakly on the number of particles, irrespective of the force shape. It is good contrast with the fact that the performance of force calculations accelerated by graphics processing units (GPUs) depends strongly on the number of particles. Substantially weak dependence of the performance on the number of particles is suitable to collisionless N-body simulations, since these simulations are usually performed with sophisticated N-body solvers such as Tree- and TreePM-methods combined with an individual timestep scheme. We conclude that collisionless N-body simulations accelerated with our library have significant advantage over those accelerated by GPUs, especially on massively parallel environments.

Dynamics of acoustically levitated disk samples.

PubMed

Xie, W J; Wei, B

2004-10-01

The acoustic levitation force on disk samples and the dynamics of large water drops in a planar standing wave are studied by solving the acoustic scattering problem through incorporating the boundary element method. The dependence of levitation force amplitude on the equivalent radius R of disks deviates seriously from the R3 law predicted by King's theory, and a larger force can be obtained for thin disks. When the disk aspect ratio gamma is larger than a critical value gamma(*) ( approximately 1.9 ) and the disk radius a is smaller than the critical value a(*) (gamma) , the levitation force per unit volume of the sample will increase with the enlargement of the disk. The acoustic levitation force on thin-disk samples ( gamma

Dynamics of acoustically levitated disk samples

NASA Astrophysics Data System (ADS)

Xie, W. J.; Wei, B.

2004-10-01

The acoustic levitation force on disk samples and the dynamics of large water drops in a planar standing wave are studied by solving the acoustic scattering problem through incorporating the boundary element method. The dependence of levitation force amplitude on the equivalent radius R of disks deviates seriously from the R3 law predicted by King’s theory, and a larger force can be obtained for thin disks. When the disk aspect ratio γ is larger than a critical value γ*(≈1.9) and the disk radius a is smaller than the critical value a*(γ) , the levitation force per unit volume of the sample will increase with the enlargement of the disk. The acoustic levitation force on thin-disk samples (γ⩽γ*) can be formulated by the shape factor f(γ,a) when a⩽a*(γ) . It is found experimentally that a necessary condition of the acoustic field for stable levitation of a large water drop is to adjust the reflector-emitter interval H slightly above the resonant interval Hn . The simulation shows that the drop is flattened and the central parts of its top and bottom surface become concave with the increase of sound pressure level, which agrees with the experimental observation. The main frequencies of the shape oscillation under different sound pressures are slightly larger than the Rayleigh frequency because of the large shape deformation. The simulated translational frequencies of the vertical vibration under normal gravity condition agree with the theoretical analysis.

Adaptive strategies for reading with a forced retinal location.

PubMed

Lingnau, Angelika; Schwarzbach, Jens; Vorberg, Dirk

2008-05-19

Forcing normal-sighted participants to use a distinct parafoveal retinal location for reading, we studied which part of the visual field is best suited to take over functions of the fovea during early stages of macular degeneration (MD). A region to the right of fixation lead to best reading performance and most natural gaze behavior, whereas reading performance was severely impaired when a region to the left or below fixation had to be used. An analysis of the underlying oculomotor behavior revealed that practice effects were accompanied by a larger number of saccades in text direction and decreased fixation durations, whereas no adjustment of saccade amplitudes was observed. We provide an explanation for the observed performance differences at different retinal locations based on the interplay of attention and eye movements. Our findings have important implications for the development of training methods for MD patients targeted at reading, suggesting that it would be beneficial for MD patients to use a region to the right of their central scotoma.

Existing Whole-House Solutions Case Study: Applying Best Practices to Florida Local Government Retrofit Programs - Central Florida

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

None

In some communities, local government and non-profit entities have funds to purchase and renovate distressed, foreclosed homes for resale in the affordable housing market. Numerous opportunities to improve whole house energy efficiency are inherent in these comprehensive renovations. BA-PIRC worked together in a multiyear field study making recommendations in individual homes, meanwhile compiling improvement costs, projected energy savings, practical challenges, and labor force factors surrounding common energy-related renovation measures. The field study, Phase 1 of this research, resulted in a set of best practices appropriate to the current labor pool and market conditions in central Florida to achieve projected annualmore » energy savings of 15%-30% and higher. This case study describes Phase 2 of the work where researchers worked with a local government partner to implement and refine the "current best practices". A simulation study was conducted to characterize savings potential under three sets of conditions representing varying replacement needs for energy-related equipment and envelope components. The three scenarios apply readily to the general remodeling industry as for renovation of foreclosed homes for the affordable housing market. The new local government partner, the City of Melbourne, implemented the best practices in a community-scale renovation program that included ten homes in 2012.« less

Applying Best Practices to Florida Local Government Retrofit Programs, Central Florida (Fact Sheet)

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

None, None

In some communities, local government and non-profit entities have funds to purchase and renovate distressed, foreclosed homes for resale in the affordable housing market. Numerous opportunities to improve whole house energy efficiency are inherent in these comprehensive renovations. BA-PIRC worked together in a multi-year field study making recommendations in individual homes, meanwhile compiling improvement costs, projected energy savings, practical challenges, and labor force factors surrounding common energy-related renovation measures. The field study, Phase 1 of this research, resulted in a set of best practices appropriate to the current labor pool and market conditions in central Florida to achieve projected annualmore » energy savings of 15-30% and higher. This report describes Phase 2 of the work where researchers worked with a local government partner to implement and refine the "current best practices". A simulation study was conducted to characterize savings potential under three sets of conditions representing varying replacement needs for energy-related equipment and envelope components. The three scenarios apply readily to the general remodeling industry as for renovation of foreclosed homes for the affordable housing market. Our new local government partner, the City of Melbourne, implemented the best practices in a community-scale renovation program that included ten homes in 2012.« less

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…

La Niña diversity and Northwest Indian Ocean Rim teleconnections

USGS Publications Warehouse

Hoell, Andrew; Funk, Christopher C.; Barlow, Mathew

2014-01-01

The differences in tropical Pacific sea surface temperature (SST) expressions of El Niño-Southern Oscillation (ENSO) events of the same phase have been linked with different global atmospheric circulation patterns. This study examines the dynamical forcing of precipitation during October–December (OND) and March–May (MAM) over East Africa and during December–March (DJFM) over Central-Southwest Asia for 1950–2010 associated with four tropical Pacific SST patterns characteristic of La Niña events, the cold phase of ENSO. The self-organizing map method along with a statistical distinguishability test was used to isolate La Niña events, and seasonal precipitation forcing was investigated in terms of the tropical overturning circulation and thermodynamic and moisture budgets. Recent La Niña events with strong opposing SST anomalies between the central and western Pacific Ocean (phases 3 and 4), force the strongest global circulation modifications and drought over the Northwest Indian Ocean Rim. Over East Africa during MAM and OND, subsidence is forced by an enhanced tropical overturning circulation and precipitation reductions are exacerbated by increases in moisture flux divergence. Over Central-Southwest Asia during DJFM, the thermodynamic forcing of subsidence is primarily responsible for precipitation reductions, with moisture flux divergence acting as a secondary mechanism to reduce precipitation. Eastern Pacific La Niña events in the absence of west Pacific SST anomalies (phases 1 and 2), are associated with weaker global teleconnections, particularly over the Indian Ocean Rim. The weak regional teleconnections result in statistically insignificant precipitation modifications over East Africa and Central-Southwest Asia.

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.

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.

Preface: Special Topic: From Quantum Mechanics to Force Fields.

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

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.

Aerodynamic forces on freight trains : volume 1. wind tunnel tests of containers and trailers on flatcars

DOT National Transportation Integrated Search

1976-12-01

The aerodynamic forces on trailers and containers on flatcars have been measured in wind tunnel tests. The forces were measured on the central car of a five-car train consisting of a locomotive, three flatcars with various loadings and a boxcar. Test...

Bi-National Corps of Nato’s Main Defense Forces in Central Europe: Creating Interoperability

DTIC Science & Technology

1993-06-04

reductions of their forces after the desintegration of the Soviet Union. Moreover, the European countries, whose force structure focused solely on...Korps--Anspruch und Wirklichkeit (A House for many families ; about the example LANDJUT: Multinational Corps--Request and Reality)," Truopenpraxis, 4/1992

The future of UK healthcare: problems and potential solutions to a system in crisis.

PubMed

Montgomery, H E; Haines, A; Marlow, N; Pearson, G; Mythen, M G; Grocott, M P W; Swanton, C

2017-08-01

The UK's Health System is in crisis, central funding no longer keeping pace with demand. Traditional responses-spending more, seeking efficiency savings or invoking market forces-are not solutions. The health of our nation demands urgent delivery of a radical new model, negotiated openly between public, policymakers and healthcare professionals. Such a model could focus on disease prevention, modifying health behaviour and implementing change in public policy in fields traditionally considered unrelated to health such as transport, food and advertising. The true cost-effectiveness of healthcare interventions must be balanced against the opportunity cost of their implementation, bolstering the central role of NICE in such decisions. Without such action, the prognosis for our healthcare system-and for the health of the individuals it serves-may be poor. Here, we explore such a new prescription for our national health. © The Author 2017. Published by Oxford University Press on behalf of the European Society for Medical Oncology. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Timing Actions to Avoid Refractoriness: A Simple Solution for Streaming Sensory Signals

PubMed Central

Nogueira, Javier; Caputi, Ángel Ariel

2011-01-01

Segmenting self- from allo-generated signals is crucial for active sensory processing. We report a dynamic filter used by South American pulse electric fish to distinguish active electro-sensory signals carried by their own electric discharges from other concomitant electrical stimuli (i.e. communication signals). The filter has a sensory component, consisting of an onset type central electro-sensory neuron, and a motor component, consisting of a change in the fish's discharge rate when allo-generated electrical events occur in temporal proximity to the fish's own discharge. We investigated the sensory component of the filter by in vitro mimicking synaptic inputs occurring during behavioral responses to allo-generated interfering signals. We found that active control of the discharge enhances self-generated over allo-generated responses by forcing allo-generated signals into a central refractory period. This hypothesis was confirmed by field potential recordings in freely discharging fish. Similar sensory-motor mechanisms may also contribute to signal segmentation in other sensory systems. PMID:21789228

Fatigue and Muscle Strength Involving Walking Speed in Parkinson's Disease: Insights for Developing Rehabilitation Strategy for PD.

PubMed

Huang, Ying-Zu; Chang, Fang-Yu; Liu, Wei-Chia; Chuang, Yu-Fen; Chuang, Li-Ling; Chang, Ya-Ju

2017-01-01

Background . Problems with gait in Parkinson's disease (PD) are a challenge in neurorehabilitation, partly because the mechanisms causing the walking disability are unclear. Weakness and fatigue, which may significantly influence gait, are commonly reported by patients with PD. Hence, the aim of this study was to investigate the association between weakness and fatigue and walking ability in patients with PD. Methods . We recruited 25 patients with idiopathic PD and 25 age-matched healthy adults. The maximum voluntary contraction (MVC), twitch force, and voluntary activation levels were measured before and after a knee fatigue exercise. General fatigue, central fatigue, and peripheral fatigue were quantified by exercise-induced changes in MVC, twitch force, and activation level. In addition, subjective fatigue was measured using the Multidimensional Fatigue Inventory (MFI) and Fatigue Severity Scale (FSS). Results . The patients with PD had lower activation levels, more central fatigue, and more subjective fatigue than the healthy controls. There were no significant differences in twitch force or peripheral fatigue index between the two groups. The reduction in walking speed was related to the loss of peripheral strength and PD itself. Conclusion . Fatigue and weakness of central origin were related to PD, while peripheral strength was important for walking ability. The results suggest that rehabilitation programs for PD should focus on improving both central and peripheral components of force.

Field wind tunnel testing of two silt loam soils on the North American Central High Plains

NASA Astrophysics Data System (ADS)

Scott Van Pelt, R.; Baddock, Matthew C.; Zobeck, Ted M.; Schlegel, Alan J.; Vigil, Merle F.; Acosta-Martinez, Veronica

2013-09-01

Wind erosion is a soil degrading process that threatens agricultural sustainability and environmental quality globally. Protecting the soil surface with cover crops and plant residues, practices common in no-till and reduced tillage cropping systems, are highly effective methods for shielding the soil surface from the erosive forces of wind and have been credited with beneficial increases of chemical and physical soil properties including soil organic matter, water holding capacity, and wet aggregate stability. Recently, advances in biofuel technology have made crop residues valuable feed stocks for ethanol production. Relatively little is known about cropping systems effects on intrinsic soil erodibility, the ability of the soil without a protective cover to resist the erosive force of wind. We tested the bare, uniformly disturbed, surface of long-term tillage and crop rotation research plots containing silt loam soils in western Kansas and eastern Colorado with a portable field wind tunnel. Total Suspended Particulate (TSP) were measured using glass fiber filters and respirable dust, PM10 and PM2.5, were measured using optical particle counters sampling the flow to the filters. The results were highly variable and TSP emission rates varied from less than 0.5 mg m-2 s-1 to greater than 16.1 mg m-2 s-1 but all the results indicated that cropping system history had no effect on intrinsic erodibility or dust emissions from the soil surfaces. We conclude that prior best management practices will not protect the soil from the erosive forces of wind if the protective mantle of crop residues is removed.

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.

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

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.

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.

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).

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.

Image-based reconstruction of the Newtonian dynamics of solar coronal ejecta

NASA Astrophysics Data System (ADS)

Uritsky, Vadim M.; Thompson, Barbara J.

2016-10-01

We present a new methodology for analyzing rising and falling dynamics of unstable coronal material as represented by high-cadence SDO AIA images. The technique involves an adaptive spatiotemporal tracking of propagating intensity gradients and their characterization in terms of time-evolving areas swept out by the position vector originated from the Sun disk center. The measured values of the areal velocity and acceleration are used to obtain quantitative information on the angular momentum and acceleration along the paths of the rising and falling coronal plasma. In the absence of other forces, solar gravitation results in purely ballistic motions consistent with the Kepler's second law; non-central forces such as the Lorentz force introduce non-zero torques resulting in more complex motions. The developed algorithms enable direct evaluation of the line-of-sight component of the net torque applied to a unit mass of the ejected coronal material which is proportional to the image-plane projection of the observed areal acceleration. The current implementation of the method cannot reliably distinguish torque modulations caused by the coronal force field from those imposed by abrupt changes of plasma mass density and nontrivial projection effects. However, it can provide valid observational constraints on the evolution of large-scale unstable magnetic topologies driving major solar-coronal eruptions as demonstrated in the related talk by B. Thompson et al.

Acoustic radiation force on a multilayered sphere in a Gaussian standing field

NASA Astrophysics Data System (ADS)

Wang, Haibin; Liu, Xiaozhou; Gao, Sha; Cui, Jun; Liu, Jiehui; He, Aijun; Zhang, Gutian

2018-03-01

We develop a model for calculating the radiation force on spherically symmetric multilayered particles based on the acoustic scattering approach. An expression is derived for the radiation force on a multilayered sphere centered on the axis of a Gaussian standing wave propagating in an ideal fluid. The effects of the sound absorption of the materials and sound wave on acoustic radiation force of a multilayered sphere immersed in water are analyzed, with particular emphasis on the shell thickness of every layer, and the width of the Gaussian beam. The results reveal that the existence of particle trapping behavior depends on the choice of the non-dimensional frequency ka, as well as the shell thickness of each layer. This study provides a theoretical basis for the development of acoustical tweezers in a Gaussian standing wave, which may benefit the improvement and development of acoustic control technology, such as trapping, sorting, and assembling a cell, and drug delivery applications. Project supported by National Key R&D Program (Grant No. 2016YFF0203000), the National Natural Science Foundation of China (Grant Nos. 11774167 and 61571222), the Fundamental Research Funds for the Central Universities of China (Grant No. 020414380001), the Key Laboratory of Underwater Acoustic Environment, Institute of Acoustics, Chinese Academy of Sciences (Grant No. SSHJ-KFKT-1701), and the AQSIQ Technology R&D Program of China (Grant No. 2017QK125).

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

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...

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

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

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

Building 931, oblique view to northwest, 210 mm lens. ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Building 931, oblique view to northwest, 210 mm lens. - Travis Air Force Base, Central Battery Charging Building, North of W Street, Armed Forces Special Weapons Project Q Area, Fairfield, Solano County, CA

Building 931, oblique view to southeast, 135 mm lens. ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Building 931, oblique view to southeast, 135 mm lens. - Travis Air Force Base, Central Battery Charging Building, North of W Street, Armed Forces Special Weapons Project Q Area, Fairfield, Solano County, CA

Yellowstone wolves and the forces that structure natural systems.

PubMed

Dobson, Andy P

2014-12-01

Since their introduction in 1995 and 1996, wolves have had effects on Yellowstone that ripple across the entire structure of the food web that defines biodiversity in the Northern Rockies ecosystem. Ecological interpretations of the wolves have generated a significant amount of debate about the relative strength of top-down versus bottom-up forces in determining herbivore and vegetation abundance in Yellowstone. Debates such as this are central to the resolution of broader debates about the role of natural enemies and climate as forces that structure food webs and modify ecosystem function. Ecologists need to significantly raise the profile of these discussions; understanding the forces that structure food webs and determine species abundance and the supply of ecosystem services is one of the central scientific questions for this century; its complexity will require new minds, new mathematics, and significant, consistent funding.

Spatiotemporal dynamics of brain activity during the transition from visually guided to memory-guided force control

PubMed Central

Poon, Cynthia; Chin-Cottongim, Lisa G.; Coombes, Stephen A.; Corcos, Daniel M.

2012-01-01

It is well established that the prefrontal cortex is involved during memory-guided tasks whereas visually guided tasks are controlled in part by a frontal-parietal network. However, the nature of the transition from visually guided to memory-guided force control is not as well established. As such, this study examines the spatiotemporal pattern of brain activity that occurs during the transition from visually guided to memory-guided force control. We measured 128-channel scalp electroencephalography (EEG) in healthy individuals while they performed a grip force task. After visual feedback was removed, the first significant change in event-related activity occurred in the left central region by 300 ms, followed by changes in prefrontal cortex by 400 ms. Low-resolution electromagnetic tomography (LORETA) was used to localize the strongest activity to the left ventral premotor cortex and ventral prefrontal cortex. A second experiment altered visual feedback gain but did not require memory. In contrast to memory-guided force control, altering visual feedback gain did not lead to early changes in the left central and midline prefrontal regions. Decreasing the spatial amplitude of visual feedback did lead to changes in the midline central region by 300 ms, followed by changes in occipital activity by 400 ms. The findings show that subjects rely on sensorimotor memory processes involving left ventral premotor cortex and ventral prefrontal cortex after the immediate transition from visually guided to memory-guided force control. PMID:22696535

Interpolated twitches in fatiguing single mouse muscle fibres: implications for the assessment of central fatigue

PubMed Central

Place, Nicolas; Yamada, Takashi; Bruton, Joseph D; Westerblad, Håkan

2008-01-01

An electrically evoked twitch during a maximal voluntary contraction (twitch interpolation) is frequently used to assess central fatigue. In this study we used intact single muscle fibres to determine if intramuscular mechanisms could affect the force increase with the twitch interpolation technique. Intact single fibres from flexor digitorum brevis of NMRI mice were dissected and mounted in a chamber equipped with a force transducer. Free myoplasmic [Ca2+] ([Ca2+]i) was measured with the fluorescent Ca2+ indicator indo-1. Seven fibres were fatigued with repeated 70 Hz tetani until 40% initial force with an interpolated pulse evoked every fifth tetanus. Results showed that the force generated by the interpolated twitch increased throughout fatigue, being 9 ± 1% of tetanic force at the start and 19 ± 1% at the end (P < 0.001). This was not due to a larger increase in [Ca2+]i induced by the interpolated twitch during fatigue but rather to the fact that the force–[Ca2+]i relationship is sigmoidal and fibres entered a steeper part of the relationship during fatigue. In another set of experiments, we observed that repeated tetani evoked at 150 Hz resulted in more rapid fatigue development than at 70 Hz and there was a decrease in force (‘sag’) during contractions, which was not observed at 70 Hz. In conclusion, the extent of central fatigue is difficult to assess and it may be overestimated when using the twitch interpolation technique. PMID:18403421

Optimal Interception of a Maneuvering Long-range Missile

NASA Astrophysics Data System (ADS)

X. Vinh, Nguyen; T. Kabamba, Pierre; Takehira, Tetsuya

2001-01-01

In a Newtonian central force field, the minimum-fuel interception of a satellite, or a ballistic missile, in elliptic trajectory can be obtained via Lawden's theory of primer vector. To secure interception when the target performs evasive maneuvers, a new control law, with explicit solutions, is implemented. It is shown that by a rotation of coordinate system, the problem of three-dimensional interception is reduced to a planar problem. The general case of planar interception of a long-range ballistic missile is then studied. Examples of interception at a specified time, head-on interception and minimum-fuel interception are presented. In each case, the requirement for the thrust acceleration is expressed explicitly as a function of time.

Liapunov stability analysis of hybrid dynamical systems in the neighborhood of nontrivial equilibrium

NASA Technical Reports Server (NTRS)

Meirovitch, L.

1973-01-01

This paper is concerned with the stability of a hybrid dynamical system in the neighborhood of a nontrivial equilibrium, where the system consists of one rigid part and n elastic members. The body moves in a central-force field with its mass center describing a circular orbit. The nontrivial equilibrium is defined by steady rotation of the system at an angular velocity equal to the orbital velocity, with the elastic members being in deformed state. A Liapunov stability analysis is performed by assuming small perturbations about the nontrivial equilibrium, where the latter is generally defined by nonlinear differential equations. The theory is applied to a gravity-gradient stabilized satellite with flexible appendages.

Advancing Suicide Prevention Research With Rural American Indian and Alaska Native Populations

PubMed Central

Chandler, Michael; Gone, Joseph P.; Cwik, Mary; Kirmayer, Laurence J.; LaFromboise, Teresa; Brockie, Teresa; O’Keefe, Victoria; Walkup, John; Allen, James

2015-01-01

As part of the National Action Alliance for Suicide Prevention’s American Indian and Alaska Native (AI/AN) Task Force, a multidisciplinary group of AI/AN suicide research experts convened to outline pressing issues related to this subfield of suicidology. Suicide disproportionately affects Indigenous peoples, and remote Indigenous communities can offer vital and unique insights with relevance to other rural and marginalized groups. Outcomes from this meeting include identifying the central challenges impeding progress in this subfield and a description of promising research directions to yield practical results. These proposed directions expand the alliance’s prioritized research agenda and offer pathways to advance the field of suicide research in Indigenous communities and beyond. PMID:25790403

Effects of wind on the dynamics of the central jet during drop impact onto a deep-water surface

NASA Astrophysics Data System (ADS)

Liu, Xinan; Wang, An; Wang, Shuang; Dai, Dejun

2018-05-01

The cavity and central jet generated by the impact of a single water drop on a deep-water surface in a wind field are experimentally studied. Different experiments are performed by varying the impacting drop diameter and wind speed. The contour profile histories of the cavity (also called crater) and central jet (also called stalk) are measured in detail with a backlit cinematic shadowgraph technique. The results show that shortly after the drop hits the water surface an asymmetrical cavity appears along the wind direction, with a train of capillary waves on the cavity wall. This is followed by the formation of an inclined central jet at the location of the drop impact. It is found that the wind has little effect on the penetration depth of the cavity at the early stage of the cavity expansion, but markedly changes the capillary waves during the retraction of the cavity. The capillary waves in turn shift the position of the central jet formation leeward. The dynamics of the central jet are dominated by two mechanisms: (i) the oblique drop impact produced by the wind and (ii) the wind drag force directly acting on the jet. The maximum height of the central jet, called the stalk height, is drastically affected by the wind, and the nondimensional stalk height H /D decreases with increasing θ Re-1 , where D is the drop diameter, θ is the impingement angle of drop impact, and Re=ρaUwD /μa is the Reynolds number with air density ρa, wind speed Uw, and air viscosity μa.

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.

Clustering of cycloidal wave energy converters

DOEpatents

Siegel, Stefan G.

2016-03-29

A wave energy conversion system uses a pair of wave energy converters (WECs) on respective active mountings on a floating platform, so that the separation of the WECs from each other or from a central WEC can be actively adjusted according to the wavelength of incident waves. The adjustable separation facilitates operation of the system to cancel reactive forces, which may be generated during wave energy conversion. Modules on which such pairs of WECs are mounted can be assembled with one or more central WECs to form large clusters in which reactive forces and torques can be made to cancel. WECs of different sizes can be employed to facilitate cancelation of reactive forces and torques.

Pathways and intermediates in forced unfolding of spectrin repeats.

PubMed

Altmann, Stephan M; Grünberg, Raik G; Lenne, Pierre-François; Ylänne, Jari; Raae, Arnt; Herbert, Kristina; Saraste, Matti; Nilges, Michael; Hörber, J K Heinrich

2002-08-01

Spectrin repeats are triple-helical coiled-coil domains found in many proteins that are regularly subjected to mechanical stress. We used atomic force microscopy technique and steered molecular dynamics simulations to study the behavior of a wild-type spectrin repeat and two mutants. The experiments indicate that spectrin repeats can form stable unfolding intermediates when subjected to external forces. In the simulations the unfolding proceeded via a variety of pathways. Stable intermediates were associated to kinking of the central helix close to a proline residue. A mutant stabilizing the central helix showed no intermediates in experiments, in agreement with simulation. Spectrin repeats may thus function as elastic elements, extendable to intermediate states at various lengths.

Molecular Mechanics

PubMed Central

Vanommeslaeghe, Kenno; Guvench, Olgun; MacKerell, Alexander D.

2014-01-01

Molecular Mechanics (MM) force fields are the methods of choice for protein simulations, which are essential in the study of conformational flexibility. Given the importance of protein flexibility in drug binding, MM is involved in most if not all Computational Structure-Based Drug Discovery (CSBDD) projects. This section introduces the reader to the fundamentals of MM, with a special emphasis on how the target data used in the parametrization of force fields determine their strengths and weaknesses. Variations and recent developments such as polarizable force fields are discussed. The section ends with a brief overview of common force fields in CSBDD. PMID:23947650

A data-driven decomposition approach to model aerodynamic forces on flapping airfoils

NASA Astrophysics Data System (ADS)

Raiola, Marco; Discetti, Stefano; Ianiro, Andrea

2017-11-01

In this work, we exploit a data-driven decomposition of experimental data from a flapping airfoil experiment with the aim of isolating the main contributions to the aerodynamic force and obtaining a phenomenological model. Experiments are carried out on a NACA 0012 airfoil in forward flight with both heaving and pitching motion. Velocity measurements of the near field are carried out with Planar PIV while force measurements are performed with a load cell. The phase-averaged velocity fields are transformed into the wing-fixed reference frame, allowing for a description of the field in a domain with fixed boundaries. The decomposition of the flow field is performed by means of the POD applied on the velocity fluctuations and then extended to the phase-averaged force data by means of the Extended POD approach. This choice is justified by the simple consideration that aerodynamic forces determine the largest contributions to the energetic balance in the flow field. Only the first 6 modes have a relevant contribution to the force. A clear relationship can be drawn between the force and the flow field modes. Moreover, the force modes are closely related (yet slightly different) to the contributions of the classic potential models in literature, allowing for their correction. This work has been supported by the Spanish MINECO under Grant TRA2013-41103-P.

Force, torque, linear momentum, and angular momentum in classical electr odynamics

NASA Astrophysics Data System (ADS)

Mansuripur, Masud

2017-10-01

The classical theory of electrodynamics is built upon Maxwell's equations and the concepts of electromagnetic (EM) field, force, energy, and momentum, which are intimately tied together by Poynting's theorem and by the Lorentz force law. Whereas Maxwell's equations relate the fields to their material sources, Poynting's theorem governs the flow of EM energy and its exchange between fields and material media, while the Lorentz law regulates the back-and-forth transfer of momentum between the media and the fields. An alternative force law, first proposed by Einstein and Laub, exists that is consistent with Maxwell's equations and complies with the conservation laws as well as with the requirements of special relativity. While the Lorentz law requires the introduction of hidden energy and hidden momentum in situations where an electric field acts on a magnetized medium, the Einstein-Laub (E-L) formulation of EM force and torque does not invoke hidden entities under such circumstances. Moreover, total force/torque exerted by EM fields on any given object turns out to be independent of whether the density of force/torque is evaluated using the law of Lorentz or that of Einstein and Laub. Hidden entities aside, the two formulations differ only in their predicted force and torque distributions inside matter. Such differences in distribution are occasionally measurable, and could serve as a guide in deciding which formulation, if either, corresponds to physical reality.

JPRS Report, China, Red Flag, Number 14, 16 July 1987

DTIC Science & Technology

1987-10-01

last year was quite a force and caused some comrades to worry. However, when the central authorities took a number of effective measures and used the...Practice has now proved that the policies outlined in the party Central Committee’s Document No 4 are correct and are realistic measures to guide the...we are still in the initial stage of socialism, and also for historical reasons, our social productive forces are far behind the level of those of

[The 50th anniversary of the 7th Central Policlinic of Strategic Missile Forces].

PubMed

Polunin, A A; Filatova, T G; Lednev, M B

2010-01-01

The article is devoted to the history of forming and developing of the 7th Central Policlinic of Strategic Missile Forces, which the 22nd of January 2010 has it's 50th anniversary. The article presents the results of activity of the policlinic in promotion of health of servicemen, work, effectuating by policlinic staff in a sphere of reclaiming and involving of modern high-informative methods of diagnostics and treatment, there were given main of them.

Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.

PubMed

Beauchamp, Kyle A; Behr, Julie M; Rustenburg, Ariën S; Bayly, Christopher I; Kroenlein, Kenneth; Chodera, John D

2015-10-08

Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the force field employed. Although experimental measurements of fundamental physical properties offer a straightforward approach for evaluating force field quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark data sets of physical properties from non-machine-readable sources requires substantial human effort and is prone to the accumulation of human errors, hindering the development of reproducible benchmarks of force-field accuracy. Here, we examine the feasibility of benchmarking atomistic force fields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating IUPAC-standard format. As a proof of concept, we present a detailed benchmark of the generalized Amber small-molecule force field (GAFF) using the AM1-BCC charge model against experimental measurements (specifically, bulk liquid densities and static dielectric constants at ambient pressure) automatically extracted from the archive and discuss the extent of data available for use in larger scale (or continuously performed) benchmarks. The results of even this limited initial benchmark highlight a general problem with fixed-charge force fields in the representation low-dielectric environments, such as those seen in binding cavities or biological membranes.

A transferable force field for CdS-CdSe-PbS-PbSe solid systems

NASA Astrophysics Data System (ADS)

Fan, Zhaochuan; Koster, Rik S.; Wang, Shuaiwei; Fang, Changming; Yalcin, Anil O.; Tichelaar, Frans D.; Zandbergen, Henny W.; van Huis, Marijn A.; Vlugt, Thijs J. H.

2014-12-01

A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.

Effects of different force fields on the structural character of α synuclein β-hairpin peptide (35-56) in aqueous environment.

PubMed

Kundu, Sangeeta

2018-02-01

The hallmark of Parkinson's disease (PD) is the intracellular protein aggregation forming Lewy Bodies (LB) and Lewy neuritis which comprise mostly of a protein, alpha synuclein (α-syn). Molecular dynamics (MD) simulation methods can augment experimental techniques to understand misfolding and aggregation pathways with atomistic resolution. The quality of MD simulations for proteins and peptides depends greatly on the accuracy of empirical force fields. The aim of this work is to investigate the effects of different force fields on the structural character of β hairpin fragment of α-syn (residues 35-56) peptide in aqueous solution. Six independent MD simulations are done in explicit solvent using, AMBER03, AMBER99SB, GROMOS96 43A1, GROMOS96 53A6, OPLS-AA, and CHARMM27 force fields with CMAP corrections. The performance of each force field is assessed from several structural parameters such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), formation of β-turn, the stability of folded β-hairpin structure, and the favourable conformations obtained for different force fields. In this study, CMAP correction of CHARMM27 force field is found to overestimate the helical conformation, while GROMOS96 53A6 is found to most successfully capture the conformational dynamics of α-syn β-hairpin fragment as elicited from NMR.

Dynamo Induced by Time-periodic Force

NASA Astrophysics Data System (ADS)

Wei, Xing

2018-03-01

To understand the dynamo driven by time-dependent flow, e.g., turbulence, we investigate numerically the dynamo induced by time-periodic force in rotating magnetohydrodynamic flow and focus on the effect of force frequency on the dynamo action. It is found that the dynamo action depends on the force frequency. When the force frequency is near resonance the force can drive dynamo, but when it is far away from resonance dynamo fails. In the frequency range near resonance to support dynamo, the force frequency at resonance induces a weak magnetic field and magnetic energy increases as the force frequency deviates from the resonant frequency. This is opposite to the intuition that a strong flow at resonance will induce a strong field. It is because magnetic field nonlinearly couples with fluid flow in the self-sustained dynamo and changes the resonance of driving force and inertial wave.

Central Distractors in Force Concept Inventory Data

ERIC Educational Resources Information Center

Scott, Terry F.; Schumayer, Dániel

2018-01-01

The Force Concept Inventory was designed to poll the Newtonian conception of force. While there are many in-depth studies analyzing response data that look at the structure of the correct answers, we believe that the incorrect answers also carry revealing information about the students' worldview. The inventory was originally designed so that the…

Projected Costs of U.S. Nuclear Forces, 2017 to 2026

DTIC Science & Technology

2017-02-01

CBO FEBRUARY 2017 Projected Costs of U.S. Nuclear Forces, 2017 to 2026 Nuclear weapons have been a cornerstone of U.S. national security since they...were developed during World War II. In the Cold War, nuclear forces were central to U.S. defense policy, resulting in the buildup of a large...arsenal. Since that time, nuclear forces have figured less prominently than conventional forces, and the United States has not built any new nuclear

Finger-Shaped GelForce: Sensor for Measuring Surface Traction Fields for Robotic Hand.

PubMed

Sato, K; Kamiyama, K; Kawakami, N; Tachi, S

2010-01-01

It is believed that the use of haptic sensors to measure the magnitude, direction, and distribution of a force will enable a robotic hand to perform dexterous operations. Therefore, we develop a new type of finger-shaped haptic sensor using GelForce technology. GelForce is a vision-based sensor that can be used to measure the distribution of force vectors, or surface traction fields. The simple structure of the GelForce enables us to develop a compact finger-shaped GelForce for the robotic hand. GelForce that is developed on the basis of an elastic theory can be used to calculate surface traction fields using a conversion equation. However, this conversion equation cannot be analytically solved when the elastic body of the sensor has a complicated shape such as the shape of a finger. Therefore, we propose an observational method and construct a prototype of the finger-shaped GelForce. By using this prototype, we evaluate the basic performance of the finger-shaped GelForce. Then, we conduct a field test by performing grasping operations using a robotic hand. The results of this test show that using the observational method, the finger-shaped GelForce can be successfully used in a robotic hand.

Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iâ

Treesearch

Fernando L. Dri; Xiawa Wu; Robert J. Moon; Ashlie Martini; Pablo D. Zavattieri

2015-01-01

Molecular dynamics simulation is commonly used to study the properties of nanocellulose-based materials at the atomic scale. It is well known that the accuracy of these simulations strongly depends on the force field that describes energetic interactions. However, since there is no force field developed specifically for cellulose, researchers utilize models...

The calculation of transport phenomena in electromagnetically levitated metal droplets

NASA Technical Reports Server (NTRS)

El-Kaddah, N.; Szekely, J.

1982-01-01

A mathematical representation has been developed for the electromagnetic force field, fluid flow field, and solute concentration field of levitation-melted metal specimens. The governing equations consist of the conventional transport equations combined with the appropriate expressions for the electromagnetic force field. The predictions obtained by solving the governing equations numerically on a digital computer are in good agreement with lifting force and average temperature measurements reported in the literature.

Action video game players and deaf observers have larger Goldmann visual fields.

PubMed

Buckley, David; Codina, Charlotte; Bhardwaj, Palvi; Pascalis, Olivier

2010-03-05

We used Goldmann kinetic perimetry to compare how training and congenital auditory deprivation may affect the size of the visual field. We measured the ability of action video game players and deaf observers to detect small moving lights at various locations in the central (around 30 degrees from fixation) and peripheral (around 60 degrees ) visual fields. Experiment 1 found that 10 habitual video game players showed significantly larger central and peripheral field areas than 10 controls. In Experiment 2 we found that 13 congenitally deaf observers had significantly larger visual fields than 13 hearing controls for both the peripheral and central fields. Here the greatest differences were found in the lower parts of the fields. Comparison of the two groups showed that whereas VGP players have a more uniform increase in field size in both central and peripheral fields deaf observers show non-uniform increases with greatest increases in lower parts of the visual field.

6. Interior, rear offices: operations assistant office looking north toward ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

6. Interior, rear offices: operations assistant office looking north toward security operations officer's office. - Ellsworth Air Force Base, Rushmore Air Force Station, Security Central Control Building, Quesada Drive, Blackhawk, Meade County, SD

Comparison of the ocean surface vector winds over the Nordic Seas and their application for ocean modeling

NASA Astrophysics Data System (ADS)

Dukhovskoy, Dmitry; Bourassa, Mark

2017-04-01

Ocean processes in the Nordic Seas and northern North Atlantic are strongly controlled by air-sea heat and momentum fluxes. The predominantly cyclonic, large-scale atmospheric circulation brings the deep ocean layer up to the surface preconditioning the convective sites in the Nordic Seas for deep convection. In winter, intensive cooling and possibly salt flux from newly formed sea ice erodes the near-surface stratification and the mixed layer merges with the deeper domed layer, exposing the very weakly stratified deep water mass to direct interaction with the atmosphere. Surface wind is one of the atmospheric parameters required for estimating momentum and turbulent heat fluxes to the sea ice and ocean surface. In the ocean models forced by atmospheric analysis, errors in surface wind fields result in errors in air-sea heat and momentum fluxes, water mass formation, ocean circulation, as well as volume and heat transport in the straits. The goal of the study is to assess discrepancies across the wind vector fields from reanalysis data sets and scatterometer-derived gridded products over the Nordic Seas and northern North Atlantic and to demonstrate possible implications of these differences for ocean modeling. The analyzed data sets include the reanalysis data from the National Center for Environmental Prediction Reanalysis 2 (NCEPR2), Climate Forecast System Reanalysis (CFSR), Arctic System Reanalysis (ASR) and satellite wind products Cross-Calibrated Multi-Platform (CCMP) wind product version 1.1 and recently released version 2.0, and Remote Sensing Systems QuikSCAT data. Large-scale and mesoscale characteristics of winds are compared at interannual, seasonal, and synoptic timescales. Numerical sensitivity experiments are conducted with a coupled ice-ocean model forced by different wind fields. The sensitivity experiments demonstrate differences in the net surface heat fluxes during storm events. Next, it is hypothesized that discrepancies in the wind vorticity fields should manifest different behaviors of the isopycnals in the Nordic Seas. Time evolution of isopycnal depths in the sensitivity experiments forced by different wind fields is discussed. Results of these sensitivity experiments demonstrate a relationship between the isopycnal surfaces and the wind stress curl. The numerical experiments are also analyzed to investigate the relationship between the East Greenland Current and the wind stress curl over the Nordic Seas. The transport of the current at this location has substantial contribution from wind-driven large-scale circulation. This wind-driven part of the East Greenland Current is a western-intensified return flow of a wind-driven cyclonic gyre in the central Nordic Seas. The numerical experiments with different wind fields reveal notable sensitivity of the East Greenland Current to differences in the wind forcing.

Perspective: Ab initio force field methods derived from quantum mechanics

NASA Astrophysics Data System (ADS)

Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

2018-03-01

It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.

PubMed

Zgarbová, Marie; Otyepka, Michal; Sponer, Jirí; Hobza, Pavel; Jurecka, Petr

2010-09-21

The intermolecular interaction energy components for several molecular complexes were calculated using force fields available in the AMBER suite of programs and compared with Density Functional Theory-Symmetry Adapted Perturbation Theory (DFT-SAPT) values. The extent to which such comparison is meaningful is discussed. The comparability is shown to depend strongly on the intermolecular distance, which means that comparisons made at one distance only are of limited value. At large distances the coulombic and van der Waals 1/r(6) empirical terms correspond fairly well with the DFT-SAPT electrostatics and dispersion terms, respectively. At the onset of electronic overlap the empirical values deviate from the reference values considerably. However, the errors in the force fields tend to cancel out in a systematic manner at equilibrium distances. Thus, the overall performance of the force fields displays errors an order of magnitude smaller than those of the individual interaction energy components. The repulsive 1/r(12) component of the van der Waals expression seems to be responsible for a significant part of the deviation of the force field results from the reference values. We suggest that further improvement of the force fields for intermolecular interactions would require replacement of the nonphysical 1/r(12) term by an exponential function. Dispersion anisotropy and its effects are discussed. Our analysis is intended to show that although comparing the empirical and non-empirical interaction energy components is in general problematic, it might bring insights useful for the construction of new force fields. Our results are relevant to often performed force-field-based interaction energy decompositions.

Comparing Molecular Dynamics Force Fields in the Essential Subspace

PubMed Central

Gomez-Puertas, Paulino; Boomsma, Wouter; Lindorff-Larsen, Kresten

2015-01-01

The continued development and utility of molecular dynamics simulations requires improvements in both the physical models used (force fields) and in our ability to sample the Boltzmann distribution of these models. Recent developments in both areas have made available multi-microsecond simulations of two proteins, ubiquitin and Protein G, using a number of different force fields. Although these force fields mostly share a common mathematical form, they differ in their parameters and in the philosophy by which these were derived, and previous analyses showed varying levels of agreement with experimental NMR data. To complement the comparison to experiments, we have performed a structural analysis of and comparison between these simulations, thereby providing insight into the relationship between force-field parameterization, the resulting ensemble of conformations and the agreement with experiments. In particular, our results show that, at a coarse level, many of the motional properties are preserved across several, though not all, force fields. At a finer level of detail, however, there are distinct differences in both the structure and dynamics of the two proteins, which can, together with comparison with experimental data, help to select force fields for simulations of proteins. A noteworthy observation is that force fields that have been reparameterized and improved to provide a more accurate energetic description of the balance between helical and coil structures are difficult to distinguish from their “unbalanced” counterparts in these simulations. This observation implies that simulations of stable, folded proteins, even those reaching 10 microseconds in length, may provide relatively little information that can be used to modify torsion parameters to achieve an accurate balance between different secondary structural elements. PMID:25811178

Acoustic forcing of a liquid drop

NASA Technical Reports Server (NTRS)

Lyell, M. J.

1992-01-01

The development of systems such as acoustic levitation chambers will allow for the positioning and manipulation of material samples (drops) in a microgravity environment. This provides the capability for fundamental studies in droplet dynamics as well as containerless processing work. Such systems use acoustic radiation pressure forces to position or to further manipulate (e.g., oscillate) the sample. The primary objective was to determine the effect of a viscous acoustic field/tangential radiation pressure forcing on drop oscillations. To this end, the viscous acoustic field is determined. Modified (forced) hydrodynamic field equations which result from a consistent perturbation expansion scheme are solved. This is done in the separate cases of an unmodulated and a modulated acoustic field. The effect of the tangential radiation stress on the hydrodynamic field (drop oscillations) is found to manifest as a correction to the velocity field in a sublayer region near the drop/host interface. Moreover, the forcing due to the radiation pressure vector at the interface is modified by inclusion of tangential stresses.

Dielectrophoretic immobilization of proteins: Quantification by atomic force microscopy.

PubMed

Laux, Eva-Maria; Knigge, Xenia; Bier, Frank F; Wenger, Christian; Hölzel, Ralph

2015-09-01

The combination of alternating electric fields with nanometer-sized electrodes allows the permanent immobilization of proteins by dielectrophoretic force. Here, atomic force microscopy is introduced as a quantification method, and results are compared with fluorescence microscopy. Experimental parameters, for example the applied voltage and duration of field application, are varied systematically, and the influence on the amount of immobilized proteins is investigated. A linear correlation to the duration of field application was found by atomic force microscopy, and both microscopical methods yield a square dependence of the amount of immobilized proteins on the applied voltage. While fluorescence microscopy allows real-time imaging, atomic force microscopy reveals immobilized proteins obscured in fluorescence images due to low S/N. Furthermore, the higher spatial resolution of the atomic force microscope enables the visualization of the protein distribution on single nanoelectrodes. The electric field distribution is calculated and compared to experimental results with very good agreement to atomic force microscopy measurements. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics simulations of methane hydrate using polarizable force fields

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

Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

2007-06-14

Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are foundmore » between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane onl« less

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

PubMed

Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David

2018-04-10

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

NASA Astrophysics Data System (ADS)

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David

2018-04-01

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

Molecular dynamics simulations of polarizable DNA in crystal environment

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Baucom, Jason; Darden, Thomas A.; Sagui, Celeste

We have investigated the role of the electrostatic description and cell environment in molecular dynamics (MD) simulations of DNA. Multiple unrestrained MD simulations of the DNA duplex d(CCAACGTTGG)2 have been carried out using two different force fields: a traditional description based on atomic point charges and a polarizable force field. For the time scales probed, and given the ?right? distribution of divalent ions, the latter performs better than the nonpolarizable force field. In particular, by imposing the experimental unit cell environment, an initial configuration with ideal B-DNA duplexes in the unit cell acquires sequence-dependent features that very closely resemble the crystallographic ones. Simultaneously, the all-atom root-mean-square coordinates deviation (RMSD) with respect to the crystallographic structure is seen to decay. At later times, the polarizable force field is able to maintain this lower RMSD, while the nonpolarizable force field starts to drift away.

Gravitational Collapse of Magnetized Clouds. II. The Role of Ohmic Dissipation

NASA Astrophysics Data System (ADS)

Shu, Frank H.; Galli, Daniele; Lizano, Susana; Cai, Mike

2006-08-01

We formulate the problem of magnetic field dissipation during the accretion phase of low-mass star formation, and we carry out the first step of an iterative solution procedure by assuming that the gas is in free fall along radial field lines. This so-called ``kinematic approximation'' ignores the back reaction of the Lorentz force on the accretion flow. In quasi-steady state and assuming the resistivity coefficient to be spatially uniform, the problem is analytically soluble in terms of Legendre's polynomials and hypergeometric confluent functions. The dissipation of the magnetic field occurs inside a region of radius inversely proportional to the mass of the central star (the ``Ohm radius''), where the magnetic field becomes asymptotically straight and uniform. In our solution the magnetic flux problem of star formation is avoided because the magnetic flux dragged in the accreting protostar is always zero. Our results imply that the effective resistivity of the infalling gas must be higher by at least 1 order of magnitude than the microscopic electric resistivity, to avoid conflict with measurements of paleomagnetism in meteorites and with the observed luminosity of regions of low-mass star formation.

Development of a Rotating Magnetized Plasma Device

NASA Astrophysics Data System (ADS)

Cooke, David; Patton, James; Reid, Remington; Stiles, Ashley; Morrison, Patrik; Koch, Andrei

2017-10-01

Momentum coupling in plasma is a mechanism that is central to a wide range of interesting and important phenomena, magnetosphere-ionosphere coupling, solar eruptions, the interaction of an electro-dynamic tether system in the Earth's ionosphere, and the Critical Ionization Velocity (CIV) mechanism are a few examples. One result of the Space Shuttle Tethered Satellite experiment, TSS-1R, was that the current-voltage response of the experiment in all orbit conditions fell into a narrow range of curves when parameterized as a plasma probe [Thompson, GRL,1998]. Another striking result was the lack of dependence on the Alfvén velocity or other electro-magnetic parameters. This result has led us to revisit the understanding of the speed with which an electric field propagates along the magnetic field using EM-PIC simulation and experiments in our new magnetized plasma chamber. Our initial experiment is a rotating plasma using a solenoidal magnetic field and a radial electric field, with pulsed differential rotation of the plasma column to study the strength of coupling and propagation speed. Characteristics of our `first light' rotating plasma will be presented. Supported by Air Force Office Scientific Research 16RVCOR264.

The fusimotor and reafferent origin of the sense of force and weight

PubMed Central

Luu, Billy L; Day, Brian L; Cole, Jonathan D; Fitzpatrick, Richard C

2011-01-01

Abstract Signals associated with the command the brain sends to muscles are thought to create the sensation of heaviness when we lift an object. Thus, as a muscle is weakened by fatigue or partial paralysis (neuromuscular blockade), the increase in the motor command needed to lift a weight is thought to explain the increasing subjective heaviness of the lifted object. With different fatiguing contractions we approximately halved the force output of the thumb flexor muscles, which were then used to lift an object. For two deafferented subjects the perceived heaviness of the lifted object approximately doubled, in keeping with the central-signal theory. However, for normal subjects this resulted in objects feeling the same or lighter, inconsistent with the central-signal theory but consistent with the expected effects of the conditioning contractions on the sensitivity of peripheral receptors. In separate experiments we subjected the forearm muscles to complete paralysis with a non-depolarising neuromuscular blocking agent and then allowed them to recover to approximately half-force output. This also resulted in objects feeling lighter when lifted by the semi-paralysed thumb, even though the motor command to the motoneurons must have been greater. This is readily explained by reduced lift-related reafference caused by the prolonged paralysis of muscle spindle intrafusal fibres. We conclude that peripheral signals, including a major contribution from muscle spindles, normally give rise to the sense of exerted force. In concept, however, reafference from peripheral receptors may also be considered a centrally generated signal that traverses efferent and then afferent pathways to feed perceptual centres rather than one confined entirely to the central nervous system. These results therefore challenge the distinction between central- and peripheral-based perception, and the concept that muscle spindles provide only information about limb position and movement. PMID:21521756

8. ENGINE TEST CELL BUILDING INTERIOR. LONGITUDINAL CENTRAL PASSAGEWAY IN ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

8. ENGINE TEST CELL BUILDING INTERIOR. LONGITUDINAL CENTRAL PASSAGEWAY IN BASEMENT. LOOKING SOUTHWEST. - Fairchild Air Force Base, Engine Test Cell Building, Near intersection of Arnold Street & George Avenue, Spokane, Spokane County, WA

5. ENGINE TEST CELL BUILDING INTERIOR. CENTRAL ROOM ON MAIN ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

5. ENGINE TEST CELL BUILDING INTERIOR. CENTRAL ROOM ON MAIN FLOOR. LOOKING NORTHWEST. - Fairchild Air Force Base, Engine Test Cell Building, Near intersection of Arnold Street & George Avenue, Spokane, Spokane County, WA

6. ENGINE TEST CELL BUILDING INTERIOR. CENTRAL OFFICE AREA ON ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

6. ENGINE TEST CELL BUILDING INTERIOR. CENTRAL OFFICE AREA ON BASEMENT LEVEL. LOOKING WEST. - Fairchild Air Force Base, Engine Test Cell Building, Near intersection of Arnold Street & George Avenue, Spokane, Spokane County, WA

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.

Relativistic jets without large-scale magnetic fields

NASA Astrophysics Data System (ADS)

Parfrey, K.; Giannios, D.; Beloborodov, A.

2014-07-01

The canonical model of relativistic jets from black holes requires a large-scale ordered magnetic field to provide a significant magnetic flux through the ergosphere--in the Blandford-Znajek process, the jet power scales with the square of the magnetic flux. In many jet systems the presence of the required flux in the environment of the central engine is questionable. I will describe an alternative scenario, in which jets are produced by the continuous sequential accretion of small magnetic loops. The magnetic energy stored in these coronal flux systems is amplified by the differential rotation of the accretion disc and by the rotating spacetime of the black hole, leading to runaway field line inflation, magnetic reconnection in thin current layers, and the ejection of discrete bubbles of Poynting-flux-dominated plasma. For illustration I will show the results of general-relativistic force-free electrodynamic simulations of rotating black hole coronae, performed using a new resistivity model. The dissipation of magnetic energy by coronal reconnection events, as demonstrated in these simulations, is a potential source of the observed high-energy emission from accreting compact objects.

Effect of resonant magnetic perturbations on three dimensional equilibria in the Madison Symmetric Torus reversed-field pinch

NASA Astrophysics Data System (ADS)

Munaretto, S.; Chapman, B. E.; Nornberg, M. D.; Boguski, J.; DuBois, A. M.; Almagri, A. F.; Sarff, J. S.

2016-05-01

The orientation of 3D equilibria in the Madison Symmetric Torus (MST) [R. N. Dexter et al., Fusion Technol. 19, 131 (1991)] reversed-field pinch can now be controlled with a resonant magnetic perturbation (RMP). Absent the RMP, the orientation of the stationary 3D equilibrium varies from shot to shot in a semi-random manner, making its diagnosis difficult. Produced with a poloidal array of saddle coils at the vertical insulated cut in MST's thick conducting shell, an m = 1 RMP with an amplitude br/B ˜ 10% forces the 3D structure into any desired orientation relative to MST's diagnostics. This control has led to improved diagnosis, revealing enhancements in both the central electron temperature and density. With sufficient amplitude, the RMP also inhibits the generation of high-energy (>20 keV) electrons, which otherwise emerge due to a reduction in magnetic stochasticity in the core. Field line tracing reveals that the RMP reintroduces stochasticity to the core. A m = 3 RMP of similar amplitude has little effect on the magnetic topology or the high-energy electrons.

Static and vibrational properties of equiatomic Na-based binary alloys

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2007-09-01

The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na0.5Li0.5, Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C11, C12, C44, C12 C44, C12/C44 and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus (C‧), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.

Evaluation of the attractive force of different types of new-generation magnetic attachment systems.

PubMed

Akin, Hakan; Coskun, M Emre; Akin, E Gulsah; Ozdemir, A Kemal

2011-03-01

Rare earth magnets have been used in prosthodontics, but their tendency for corrosion in the oral cavity and insufficient attractive forces limit long-term clinical application. The purpose of this study was to evaluate the attractive force of different types of new-generation magnetic attachment systems. The attractive force of the neodymium-iron-boron (Nd-Fe-B) and samarium-cobalt (Sm-Co) magnetic attachment systems, including closed-field (Hilop and Hicorex) and open-field (Dyna and Steco) systems, was measured in a universal testing machine (n=5). The data were statistically evaluated with 1-way ANOVA and post hoc Tukey-Kramer multiple comparison test (α=.05). The closed-field systems exhibited greater (P<.001) attractive force than the open-field systems. Moreover, there was a statistically significant difference in attractive force between Nd-Fe-B and Sm-Co magnets (P<.001). The strongest attractive force was found with the Hilop system (9.2 N), and the lowest force was found with the Steco system (2.3 N). The new generation of Nd-Fe-B closed-field magnets, along with improved technology, provides sufficient denture retention for clinical application. Copyright © 2011 The Editorial Council of the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

A 22,000-year record of monsoonal precipitation from northern Chile's Atacama Desert

USGS Publications Warehouse

Betancourt, J.L.; Latorre, C.; Rech, J.A.; Quade, Jay; Rylander, K.A.

2000-01-01

Fossil rodent middens and wetland deposits from the central Atacama Desert (22° to 24°S) indicate increasing summer precipitation, grass cover, and groundwater levels from 16.2 to 10.5 calendar kiloyears before present (ky B.P.). Higher elevation shrubs and summer-flowering grasses expanded downslope across what is now the edge of Absolute Desert, a broad expanse now largely devoid of rainfall and vegetation. Paradoxically, this pluvial period coincided with the summer insolation minimum and reduced adiabatic heating over the central Andes. Summer precipitation over the central Andes and central Atacama may depend on remote teleconnections between seasonal insolation forcing in both hemispheres, the Asian monsoon, and Pacific sea surface temperature gradients. A less pronounced episode of higher groundwater levels in the central Atacama from 8 to 3 ky B.P. conflicts with an extreme lowstand of Lake Titicaca, indicating either different climatic forcing or different response times and sensitivities to climatic change.

A 22,000-Year Record of Monsoonal Precipitation from Northern Chile's Atacama Desert.

PubMed

Betancourt; Latorre; Rech; Quade; Rylander

2000-09-01

Fossil rodent middens and wetland deposits from the central Atacama Desert (22 degrees to 24 degrees S) indicate increasing summer precipitation, grass cover, and groundwater levels from 16.2 to 10.5 calendar kiloyears before present (ky B.P.). Higher elevation shrubs and summer-flowering grasses expanded downslope across what is now the edge of Absolute Desert, a broad expanse now largely devoid of rainfall and vegetation. Paradoxically, this pluvial period coincided with the summer insolation minimum and reduced adiabatic heating over the central Andes. Summer precipitation over the central Andes and central Atacama may depend on remote teleconnections between seasonal insolation forcing in both hemispheres, the Asian monsoon, and Pacific sea surface temperature gradients. A less pronounced episode of higher groundwater levels in the central Atacama from 8 to 3 ky B.P. conflicts with an extreme lowstand of Lake Titicaca, indicating either different climatic forcing or different response times and sensitivities to climatic change.

Low temperature superconductor and aligned high temperature superconductor magnetic dipole system and method for producing high magnetic fields

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

Gupta, Ramesh; Scanlan, Ronald; Ghosh, Arup K.

A dipole-magnet system and method for producing high-magnetic-fields, including an open-region located in a radially-central-region to allow particle-beam transport and other uses, low-temperature-superconducting-coils comprised of low-temperature-superconducting-wire located in radially-outward-regions to generate high magnetic-fields, high-temperature-superconducting-coils comprised of high-temperature-superconducting-tape located in radially-inward-regions to generate even higher magnetic-fields and to reduce erroneous fields, support-structures to support the coils against large Lorentz-forces, a liquid-helium-system to cool the coils, and electrical-contacts to allow electric-current into and out of the coils. The high-temperature-superconducting-tape may be comprised of bismuth-strontium-calcium-copper-oxide or rare-earth-metal, barium-copper-oxide (ReBCO) where the rare-earth-metal may be yttrium, samarium, neodymium, or gadolinium. Advantageously, alignment of themore » large-dimension of the rectangular-cross-section or curved-cross-section of the high-temperature-superconducting-tape with the high-magnetic-field minimizes unwanted erroneous magnetic fields. Alignment may be accomplished by proper positioning, tilting the high-temperature-superconducting-coils, forming the high-temperature-superconducting-coils into a curved-cross-section, placing nonconducting wedge-shaped-material between windings, placing nonconducting curved-and-wedge-shaped-material between windings, or by a combination of these techniques.« less

NONLINEAR FORCE-FREE FIELD MODELING OF A SOLAR ACTIVE REGION USING SDO/HMI AND SOLIS/VSM DATA

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

Thalmann, J. K.; Wiegelmann, T.; Pietarila, A.

2012-08-15

We use SDO/HMI and SOLIS/VSM photospheric magnetic field measurements to model the force-free coronal field above a solar active region, assuming magnetic forces dominate. We take measurement uncertainties caused by, e.g., noise and the particular inversion technique, into account. After searching for the optimum modeling parameters for the particular data sets, we compare the resulting nonlinear force-free model fields. We show the degree of agreement of the coronal field reconstructions from the different data sources by comparing the relative free energy content, the vertical distribution of the magnetic pressure, and the vertically integrated current density. Though the longitudinal and transversemore » magnetic flux measured by the VSM and HMI is clearly different, we find considerable similarities in the modeled fields. This indicates the robustness of the algorithm we use to calculate the nonlinear force-free fields against differences and deficiencies of the photospheric vector maps used as an input. We also depict how much the absolute values of the total force-free, virial, and the free magnetic energy differ and how the orientation of the longitudinal and transverse components of the HMI- and VSM-based model volumes compare to each other.« less

The harmonic force field of benzene. A local density functional study

NASA Astrophysics Data System (ADS)

Bérces, Attila; Ziegler, Tom

1993-03-01

The harmonic force field of benzene has been calculated by a method based on local density functional theory (LDF). The calculations were carried out employing a triple zeta basis set with triple polarization on hydrogen and double polarization on carbon. The LDF force field was compared to the empirical field due to Ozkabak, Goodman, and Thakur [A. G. Ozkabak, L. Goodman, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991)], which has served as a benchmark for theoretical calculations as well as the theoretical field based on scaled Hartree-Fock ab initio calculation due to Pulay, Fogarasi, and Boggs [P. Pulay, G. Fogarasi, and J. E. Boggs, J. Chem. Phys. 74, 3999 (1981)]. The calculated LDF force field is in excellent qualitative and very good quantitative agreement with the theoretical field proposed by Pulay, Fogarasi, and Boggs as well as the empirical field due to Ozkabak, Goodman, and Thakur. The LDF field is closest to the values of Pulay and co-workers in those cases where the force constants due to Pulay, Fogarasi, and Boggs and to Ozkabak, Goodman, and Thakur differ in sign or magnitude. The accuracy of the LDF force field was investigated by evaluating a number of eigenvalue and eigenfunction dependent quantities from the the LDF force constants. The quantities under investigation include vibrational frequencies of seven isotopomers, isotopic shifts, as well as absorption intensities. The calculations were performed at both theoretical optimized and approximate equilibrium reference geometries. The predicted frequencies are usually within 1%-2% compared to the empirical harmonic frequencies. The least accurate frequency deviates by 5% from the experimental value. The average deviations from the empirical harmonic frequencies of C6H6 and C6D6 are 16.7 cm-1 (1.5%) and 15.2 cm-1 (1.7%), respectively, not including CH stretching frequencies, in the case where a theoretical reference geometry was used. The accuracy of the out-of-plane force field is especially remarkable; the average deviations for the C6H6 and C6D6 frequencies, based on the LDF force field, are 9.4 cm-1 (1.2%) and 7.3 cm-1 (1.2%), respectively. The absorption intensities were not predicted as accurately as it was expected based on the size of the basis set applied. An analysis is provided to ensure that the force constants are not significantly affected by numerical errors due to the numerical integration scheme employed.

On the forces that drive and resist deformation of the south-central Mediterranean: a mechanical model study

NASA Astrophysics Data System (ADS)

Nijholt, Nicolai; Govers, Rob; Wortel, Rinus

2018-04-01

The geodynamics of the Mediterranean comprises a transitional setting in which slab rollback and plate convergence compete to shape the region. In the central Mediterranean, where the balance of driving and resisting forces changes continuously and rapidly since the Miocene, both kinematic and seismo-tectonic observations display a strong variation in deformation style and, therefore possibly, lithospheric forces. We aim to understand the current kinematics in southern Italy and Sicily in terms of lithospheric forces that cause them. The strong regional variation of geodetic velocities appears to prohibit such simple explanation. We use mechanical models to quantify the deformation resulting from large-scale Africa-Eurasia convergence, ESE retreat of the Calabrian subduction zone, pull by the Aegean slab, and regional variations in gravitational potential energy (topography). A key model element is the resistance to slip on major regional fault zones. We show that geodetic velocities, seismicity and sense of slip on regional faults can be understood to result from lithospheric forces. Our most important new finding is that regional variations in resistive tractions are required to fit the observations, with notably very low tractions on the Calabrian subduction contact, and a buildup towards a significant earthquake in the Calabrian fore-arc. We also find that the Calabrian net slab pull force is strongly reduced (compared to the value possible in view of the slab's dimensions) and that trench suction tractions are negligible. Such very small contributions to the present-day force balance in the south-central Mediterranean suggest that the Calabrian arc is now further transitioning towards a setting dominated by Africa-Eurasia plate convergence, whereas during the past 30 Myrs slab retreat continually was the dominant factor.

Multiloop atom interferometer measurements of chameleon dark energy in microgravity

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-02-01

Chameleon field is one of the promising candidates of dark energy scalar fields. As in all viable candidate field theories, a screening mechanism is implemented to be consistent with all existing tests of general relativity. The screening effect in the chameleon theory manifests its influence limited only to the thin outer layer of a bulk object, thus producing extra forces orders of magnitude weaker than that of the gravitational force of the bulk. For pointlike particles such as atoms, the depth of screening is larger than the size of the particle, such that the screening mechanism is ineffective and the chameleon force is fully expressed on the atomic test particles. Extra force measurements using atom interferometry are thus much more sensitive than bulk mass based measurements, and indeed have placed the most stringent constraints on the parameters characterizing chameleon field. In this paper, we present a conceptual measurement approach for chameleon force detection using atom interferometry in microgravity, in which multiloop atom interferometers exploit specially designed periodic modulation of chameleon fields. We show that major systematics of the dark energy force measurements, i.e., effects of gravitational forces and their gradients, can be suppressed below all hypothetical chameleon signals in the parameter space of interest.

Lipid-converter, a framework for lipid manipulations in molecular dynamics simulations

PubMed Central

Larsson, Per; Kasson, Peter M.

2014-01-01

Construction of lipid membrane and membrane protein systems for molecular dynamics simulations can be a challenging process. In addition, there are few available tools to extend existing studies by repeating simulations using other force fields and lipid compositions. To facilitate this, we introduce lipidconverter, a modular Python framework for exchanging force fields and lipid composition in coordinate files obtained from simulations. Force fields and lipids are specified by simple text files, making it easy to introduce support for additional force fields and lipids. The converter produces simulation input files that can be used for structural relaxation of the new membranes. PMID:25081234

Force field dependent solution properties of glycine oligomers

PubMed Central

Drake, Justin A.

2015-01-01

Molecular simulations can be used to study disordered polypeptide systems and to generate hypotheses on the underlying structural and thermodynamic mechanisms that govern their function. As the number of disordered protein systems investigated with simulations increase, it is important to understand how particular force fields affect the structural properties of disordered polypeptides in solution. To this end, we performed a comparative structural analysis of Gly3 and Gly10 in aqueous solution from all-atom, microsecond MD simulations using the CHARMM 27 (C27), CHARMM 36 (C36), and Amber ff12SB force fields. For each force field, Gly3 and Gly10 were simulated for at least 300 ns and 1 μs, respectively. Simulating oligoglycines of two different lengths allows us to evaluate how force field effects depend on polypeptide length. Using a variety of structural metrics (e.g. end-to-end distance, radius of gyration, dihedral angle distributions), we characterize the distribution of oligoglycine conformers for each force field and show that each sample conformation space differently, yielding considerably different structural tendencies of the same oligoglycine model in solution. Notably, we find that C36 samples more extended oligoglycine structures than both C27 and ff12SB. PMID:25952623

Folding Free Energy Landscape of the Decapeptide Chignolin

NASA Astrophysics Data System (ADS)

Dou, Xianghua; Wang, Jihua

Chignolin is an artificially designed ten-residue (GYDPETGTWG) folded peptide, which is the smallest protein and provides a good template for protein folding. In this work, we completed four explicit water molecular dynamics simulations of Chignolin folding using GROMOS and OPLS-AA force fields from extended initial states without any experiment informations. The four-folding free energy landscapes of the peptide has been drawn. The folded state of Chignolin has been successfully predicated based on the free energy landscapes. The four independent simulations gave similar results. (i) The four free energy landscapes have common characters. They are fairly smooth, barrierless, funnel-like and downhill without intermediate state, which consists with the experiment. (ii) The different extended initial structures converge at similar folded structures with the lowest free energy under GROMOS and OPLS-AA force fields. In the GROMOS force field, the backbone RMSD of the folded structures from the NMR native structure of Chignolin is only 0.114 nm, which is a stable structure in this force field. In the OPLS-AA force field, the similar results have been obtained. In addition, the smallest RMSD structure is in better agreement with the NMR native structure but unlikely stable in the force field.

Effective method to control the levitation force and levitation height in a superconducting maglev system

NASA Astrophysics Data System (ADS)

Yang, Peng-Tao; Yang, Wan-Min; Wang, Miao; Li, Jia-Wei; Guo, Yu-Xia

2015-11-01

The influence of the width of the middle magnet in the permanent magnet guideways (PMGs) on the levitation force and the levitation height of single-domain yttrium barium copper oxide (YBCO) bulks has been investigated at 77 K under the zero field cooled (ZFC) state. It is found that the largest levitation force can be obtained in the system with the width of the middle magnet of the PMG equal to the size of the YBCO bulk when the gap between the YBCO bulk and PMG is small. Both larger levitation force and higher levitation height can be obtained in the system with the width of the middle magnet of the PMG larger than the size of the YBCO bulk. The stiffness of the levitation force between the PMG and the YBCO bulk is higher in the system with a smaller width of the middle magnet in the PMG. These results provide an effective way to control the levitation force and the levitation height for the superconducting maglev design and applications. Project supported by the National Natural Science Foundation of China (Grant Nos. 51342001 and 50872079), the Key-grant Project of Chinese Ministry of Education (Grant No. 311033), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20120202110003), the Innovation Team in Shaanxi Province, China (Grant No. 2014KTC-18), and the Fundamental Research Funds for the Central Universities, China (Grant Nos. GK201101001 and GK201305014), and the Outstanding Doctoral Thesis Foundation Project of Shaanxi Normal University, China (Grant Nos. X2011YB08 and X2012YB05).

Yellowstone Wolves and the Forces That Structure Natural Systems

PubMed Central

Dobson, Andy P.

2014-01-01

Since their introduction in 1995 and 1996, wolves have had effects on Yellowstone that ripple across the entire structure of the food web that defines biodiversity in the Northern Rockies ecosystem. Ecological interpretations of the wolves have generated a significant amount of debate about the relative strength of top-down versus bottom-up forces in determining herbivore and vegetation abundance in Yellowstone. Debates such as this are central to the resolution of broader debates about the role of natural enemies and climate as forces that structure food webs and modify ecosystem function. Ecologists need to significantly raise the profile of these discussions; understanding the forces that structure food webs and determine species abundance and the supply of ecosystem services is one of the central scientific questions for this century; its complexity will require new minds, new mathematics, and significant, consistent funding. PMID:25535737

The Introduction of Fields in Relation to Force

ERIC Educational Resources Information Center

Brunt, Marjorie; Brunt, Geoff

2012-01-01

The introduction of force at age 14-16 years is considered, starting with elementary student experiments using magnetic force fields. The meaningless use of terms such as "action" and "reaction", or "agent" and "receiver" is discussed. (Contains 6 figures.)

On radiation forces acting on a transparent nanoparticle in the field of a focused laser beam

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

Afanas'ev, A A; Rubinov, A N; Gaida, L S

2015-10-31

Radiation forces acting on a transparent spherical nanoparticle in the field of a focused Gaussian laser beam are studied theoretically in the Rayleigh scattering regime. Expressions are derived for the scattering force and Cartesian components of the gradient force. The resultant force acting on a nanoparticle located in the centre of a laser beam is found. The parameters of the focused beam and optical properties of the nanoparticle for which the longitudinal component of the gradient force exceeds the scattering force are determined. Characteristics of the transverse gradient force are discussed. (nanophotonics)

A Geophysical Flow Experiment in a Compressible Critical Fluid

NASA Technical Reports Server (NTRS)

Hegseth, John; Garcia, Laudelino

1996-01-01

The first objective of this experiment is to build an experimental system in which, in analogy to a geophysical system, a compressible fluid in a spherical annulus becomes radially stratified in density through an A.C. electric field. When this density gradient is demonstrated, the system will be augmented so that the fluid can be driven by heating and rotation and tested in preparation for a microgravity experiment. This apparatus consists of a spherical capacitor filled with critical fluid in a temperature controlled environment. To make the fluid critical, the apparatus will be operated near the critical pressure, critical density, and critical temperature of the fluid. This will result in a highly compressible fluid because of the properties of the fluid near its critical point. A high voltage A.C. source applied across the capacitor will create a spherically symmetric central force because of the dielectric properties of the fluid in an electric field gradient. This central force will induce a spherically symmetric density gradient that is analogous to a geophysical fluid system. To generate such a density gradient the system must be small (approx. 1 inch diameter). This small cell will also be capable of driving the critical fluid by heating and rotation. Since a spherically symmetric density gradient can only be made in microgravity, another small cell, of the same geometry, will be built that uses incompressible fluid. The driving of the fluid by rotation and heating in these small cells will be developed. The resulting instabilities from the driving in these two systems will then be studied. The second objective is to study the pattern forming instabilities (bifurcations) resulting from the well controlled experimental conditions in the critical fluid cell. This experiment will come close to producing conditions that are geophysically similar and will be studied as the driving parameters are changed.

The Tai Chi in Star Formation

NASA Astrophysics Data System (ADS)

Li, Hua-bai

2017-10-01

Tai Chi, a Chinese martial art developed based on the laws of nature, emphasises how 'to conquer the unyielding with the yielding'. The recent observation of star formation shows that stars result from the interaction between gravity, turbulence and magnetic fields. This interaction again follows the nature rules that inspired Tai Chi. For example, if self-gravity is the force that dominates, the molecular cloud will collapse isotropically, which compresses magnetic field lines. The density of the yielding field lines increases until magnetic pressure reaches the critical value to support the cloud against the gravitational force in directions perpendicular to the field lines (Lorentz force). Then gravity gives way to Lorentz force, accumulating gas only along the field lines till the gas density achieves the critical value to again compress the field lines. The Tai Chi goes on in a self-similar way.

Driving Force of Plasma Bullet in Atmospheric-Pressure Plasma

NASA Astrophysics Data System (ADS)

Yambe, Kiyoyuki; Masuda, Seiya; Kondo, Shoma

2018-06-01

When plasma is generated by applying high-voltage alternating current (AC), the driving force of the temporally and spatially varying electric field is applied to the plasma. The strength of the driving force of the plasma at each spatial position is different because the electrons constituting the atmospheric-pressure nonequilibrium (cold) plasma move at a high speed in space. If the force applied to the plasma is accelerated only by the driving force, the plasma will be accelerated infinitely. The equilibrium between the driving force and the restricting force due to the collision between the plasma and neutral particles determines the inertial force and the drift velocity of the plasma. Consequently, the drift velocity depends on the strength of the time-averaged AC electric field. The pressure applied by the AC electric field equilibrates with the plasma pressure. From the law of conservation of energy, the pressure equilibrium is maintained by varying the drift velocity of the plasma.

Flows, Fields, and Forces in the Mars-Solar Wind Interaction

NASA Astrophysics Data System (ADS)

Halekas, J. S.; Brain, D. A.; Luhmann, J. G.; DiBraccio, G. A.; Ruhunusiri, S.; Harada, Y.; Fowler, C. M.; Mitchell, D. L.; Connerney, J. E. P.; Espley, J. R.; Mazelle, C.; Jakosky, B. M.

2017-11-01

We utilize suprathermal ion and magnetic field measurements from the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission, organized by the upstream magnetic field, to investigate the morphology and variability of flows, fields, and forces in the Mars-solar wind interaction. We employ a combination of case studies and statistical investigations to characterize the interaction in both quasi-parallel and quasi-perpendicular regions and under high and low solar wind Mach number conditions. For the first time, we include a detailed investigation of suprathermal ion temperature and anisotropy. We find that the observed magnetic fields and suprathermal ion moments in the magnetosheath, bow shock, and upstream regions have observable asymmetries controlled by the interplanetary magnetic field, with particularly large asymmetries found in the ion parallel temperature and anisotropy. The greatest temperature anisotropies occur in quasi-perpendicular regions of the magnetosheath and under low Mach number conditions. These results have implications for the growth and evolution of wave-particle instabilities and their role in energy transport and dissipation. We utilize the measured parameters to estimate the average ion pressure gradient, J × B, and v × B macroscopic force terms. The pressure gradient force maintains nearly cylindrical symmetry, while the J × B force has larger asymmetries and varies in magnitude in comparison to the pressure gradient force. The v × B force felt by newly produced planetary ions exceeds the other forces in magnitude in the magnetosheath and upstream regions for all solar wind conditions.

French Forces for the 21st Century

DTIC Science & Technology

2000-01-01

With their role in dis- suasion, prevention, projection , and protection, the French armed forces are global, nuclear, conventional, and un... projection and support ■ rebuilding additional forces should a major threat reappear. Army France is currently downsizing, restructuring, and...darmerie and the French counterparts to the Defense Intelligence Agency and Central Intelligence Agency. France and America are bound by common

Radar Studies of Aviation Hazards

DTIC Science & Technology

1994-05-31

RELEASE; DISTRIBUTION UNLIMITED. PHILLIPS LABORATORY . Directorate of Geophysics AIR FORCE MATERIEL COMMAND HANSCOM AIR FORCE BASE, MA 01731-3010...techniques that will be candidates for inclusion in the NEXRAD algorithm inventory. Phenomena of particular interest to the Air Force are being...vast majurity of thunderstorms in central Colorado. Wilson and Mueller (1993) attempted 30-minute nowcasts of thunderstorms, based primarily on Doppler

75 FR 28752 - Amendment and Establishment of Restricted Areas and Other Special Use Airspace, Avon Park Air...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-24

... Other Special Use Airspace, Avon Park Air Force Range, FL AGENCY: Federal Aviation Administration (FAA... Avon Park Air Force Range Joint Land Use Study, sponsored by the Central Florida Regional Planning... reviewed the Avon Park Air Force Range, FL, Special Use Airspace modifications and has determined that the...

Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

NASA Astrophysics Data System (ADS)

Ho, Yen-Ching; Wang, Yi-Siang; Chao, Sheng D.

2017-08-01

Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) are used in extrapolating the interaction energies at the complete basis set limit. The force field parameters in a 9-site Lennard-Jones model are regressed by the calculated interaction energies without using empirical data. With this ab initio force field, we perform molecular dynamics simulations of fluid cyclopropane and calculate both the structural and dynamical properties. We compare the simulation results with those using an empirical force field and obtain a quantitative agreement for the detailed atom-wise radial distribution functions. The experimentally observed gross radial distribution function (extracted from the neutron scattering measurements) is well reproduced in our simulation. Moreover, the calculated self-diffusion coefficients and shear viscosities are in good agreement with the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with empirical force fields for simulating fluid cyclopropane.

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

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

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

2015-08-06

Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less

Ultra-modular 500m2 heliostat field for high flux/high temperature solar-driven processes

NASA Astrophysics Data System (ADS)

Romero, Manuel; González-Aguilar, José; Luque, Salvador

2017-06-01

The main objective of the European Project SUN-to-LIQUID is the scale-up and experimental demonstration of the complete process chain to solar liquid fuels from H2O and CO2. This implies moving from a 4 kW laboratory setup to a pre-commercial plant including a heliostat field. The small power and high irradiance onto the focal spot is forcing the optical design to behave half way between a large solar furnace and an extremely small central receiver system. The customized heliostat field makes use of the most recent developments on small size heliostats and a tower with reduced optical height (15 m) to minimize visual impact. A heliostat field of 250kWth (500 m2 reflective surface) has been built adjacent to IMDEA Energy premises at the Technology Park of Móstoles, Spain, and consists of 169 small size heliostats (1.9 m × 1.6 m). In spite of the small size and compactness of the field, when all heliostats are aligned, it is possible to fulfil the specified flux above 2500 kW/m2 for at least 50 kW and an aperture of 16 cm, with a peak flux of 3000 kW/m2.

Effects of physical exercise and social isolation on anxiety-related behaviors in two inbred rat strains.

PubMed

Mazur, F G; Oliveira, L F G; Cunha, M P; Rodrigues, A L S; Pértile, R A N; Vendruscolo, L F; Izídio, G S

2017-09-01

We investigated the effects of physical exercise (PE) on locomotor activity and anxiety-like behavior in Lewis (LEW) and Spontaneously Hypertensive Rats (SHR) male rats. Rats received either four weeks of forced training, 5days/week, on a treadmill (experiment 1) or were given 21days of free access to running wheels (experiment 2). We also tested the effects of social isolation (SI) (seven days of isolation - experiment 3) on behavior. In experiment 1, 20% of LEW rats and 63% of SHR rats completed the training protocol. PE significantly increased central and peripheral locomotion in the open field (OF) and entries into the open arms in the elevated plus-maze (EPM) in both strains. In experiment 2, the distance traveled by SHR rats on running wheels was significantly higher compared with LEW rats. PE on running wheels also increased the time spent in the center of the OF in SHR rats only. In experiment 3, SI decreased central and peripheral locomotion in the OF in both strains. In summary, forced PE on a treadmill reduced anxiety-like behavior and increased locomotion in male rats of both strains, whereas voluntary PE on running wheels decreased anxiety-like behavior in SHR rats only. SI decreased locomotion in both strains in the OF. This study suggests that spontaneous activity levels are genotype-dependent and the effects of PE depend on the type of exercise performed. Copyright © 2017 Elsevier B.V. All rights reserved.

Zoonotic and infectious disease surveillance in Central America: Honduran feral cats positive for toxoplasma, trypanosoma, leishmania, rickettsia, and Lyme disease.

PubMed

McCown, Michael; Grzeszak, Benjamin

2010-01-01

A recent zoonotic and infectious disease field surveillance study in Honduras resulted in the discovery of Toxoplasma, Trypanosoma, Leishmania, Rickettsia, and Lyme disease with statistically high prevalence rates in a group of feral cats. All five diseases--Toxoplasmosis, Trypanosomiasis, Leishmaniasis, Rickettsiosis, and Lyme disease--were confirmed in this group of cats having close contact to local civilians and U.S. personnel. These diseases are infectious to other animals and are known to infect humans as well. In the austere Central and South American sites that Special Operations Forces (SOF) medics are deployed, the living conditions and close quarters are prime environments for the potential spread of infectious and zoonotic disease. This study?s findings, as with previous veterinary disease surveillance studies, emphasize the critical need for continual and aggressive surveillance for zoonotic and infectious disease present within animals in specific areas of operation (AO). The importance to SOF is that a variety of animals may be sentinels, hosts, or direct transmitters of disease to civilians and service members. These studies are value-added tools to the U.S. military, specifically to a deploying or already deployed unit. The SOF medic must ensure that this value-added asset is utilized and that the findings are applied to assure Operational Detachment-Alpha (SFOD-A) health and, on a bigger scale, U.S. military force health protection and local civilian health. © 2010.

Method and apparatus for removal of gaseous, liquid and particulate contaminants from molten metals

DOEpatents

Hobson, D.O.; Alexeff, I.; Sikka, V.K.

1987-08-10

Method and apparatus for removal of nonelectrically-conducting gaseous, liquid, and particulate contaminants from molten metal compositions by applying a force thereto. The force (commonly referred to as the Lorentz Force) exerted by simultaneous application of an electric field and a magnetic field on a molten conductor causes an increase, in the same direction as the force, in the apparent specific gravity thereof, but does not affect the nonconducting materials. This difference in apparent densities cause the nonconducting materials to ''float'' in the opposite direction from the Lorentz Force at a rapid rate. Means are further provided for removal of the contaminants and prevention of stirring due to rotational forces generated by the applied fields. 6 figs.

Method and apparatus for removal of gaseous, liquid and particulate contaminants from molten metals

DOEpatents

Hobson, David O.; Alexeff, Igor; Sikka, Vinod K.

1988-01-01

Method and apparatus for removal of nonelectrically-conducting gaseous, liquid, and particulate contaminants from molten metal compositions by applying a force thereto. The force (commonly referred to as the Lorentz Force) exerted by simultaneous application of an electric field and a magnetic field on a molten conductor causes an increase, in the same direction as the force, in the apparent specific gravity thereof, but does not affect the nonconducting materials. This difference in apparent densities cause the nonconducting materials to "float" in the opposite direction from the Lorentz Force at a rapid rate. Means are further provided for removal of the contaminants and prevention of stirring due to rotational forces generated by the applied fields.

7. ENGINE TEST CELL BUILDING INTERIOR. WALL MAP IN CENTRAL ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

7. ENGINE TEST CELL BUILDING INTERIOR. WALL MAP IN CENTRAL BASEMENT OFFICE AREA. LOOKING SOUTHWEST. - Fairchild Air Force Base, Engine Test Cell Building, Near intersection of Arnold Street & George Avenue, Spokane, Spokane County, WA

Theory of mind and central coherence in adults with high-functioning autism or Asperger syndrome.

PubMed

Beaumont, Renae; Newcombe, Peter

2006-07-01

The study investigated theory of mind and central coherence abilities in adults with high-functioning autism (HFA) or Asperger syndrome (AS) using naturalistic tasks. Twenty adults with HFA/AS correctly answered significantly fewer theory of mind questions than 20 controls on a forced-choice response task. On a narrative task, there were no differences in the proportion of mental state words between the two groups, although the participants with HFA/AS were less inclined to provide explanations for characters' mental states. No between-group differences existed on the central coherence questions of the forced-choice response task, and the participants with HFA/AS included an equivalent proportion of explanations for non-mental state phenomena in their narratives as did controls. These results support the theory of mind deficit account of autism spectrum disorders, and suggest that difficulties in mental state attribution cannot be exclusively attributed to weak central coherence.

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

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

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation

PubMed Central

2011-01-01

Central in the variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett.2006, 96, 087802 and J. Chem. Phys.2006, 124, 084905] of molecular solvation is a mean-field free-energy functional of all possible solute–solvent interfaces or dielectric boundaries. Such a functional can be minimized numerically by a level-set method to determine stable equilibrium conformations and solvation free energies. Applications to nonpolar systems have shown that the level-set VISM is efficient and leads to qualitatively and often quantitatively correct results. In particular, it is capable of capturing capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics (MD) simulations. In this work, we introduce into the VISM the Coulomb-field approximation of the electrostatic free energy. Such an approximation is a volume integral over an arbitrary shaped solvent region, requiring no solutions to any partial differential equations. With this approximation, we obtain the effective boundary force and use it as the “normal velocity” in the level-set relaxation. We test the new approach by calculating solvation free energies and potentials of mean force for small and large molecules, including the two-domain protein BphC. Our results reveal the importance of coupling polar and nonpolar interactions in the underlying molecular systems. In particular, dehydration near the domain interface of BphC subunits is found to be highly sensitive to local electrostatic potentials as seen in previous MD simulations. This is a first step toward capturing the complex protein dehydration process by an implicit-solvent approach. PMID:22346739

Air Force Officer Accession Planning: Addressing Key Gaps in Meeting Career Field Academic Degree Requirements for Nonrated Officers

DTIC Science & Technology

2016-06-09

C O R P O R A T I O N Research Report Air Force Officer Accession Planning Addressing Key Gaps in Meeting Career Field Academic Degree Requirements...various Air Force missions in particular career fields. Key to this goal for nonrated officers is establishing and enforcing academic degree...35 Developing Accession Targets by Academic Degree Type

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations.

PubMed

Miller, Mark S; Lay, Wesley K; Li, Shuxiang; Hacker, William C; An, Jiadi; Ren, Jianlan; Elcock, Adrian H

2017-04-11

There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparametrize simulation force fields. Here we have investigated the ability of five very commonly used force field and water model combinations to reproduce the osmotic coefficients of seven neutral amino acids and five small molecules. The force fields tested include AMBER ff99SB-ILDN, CHARMM36, GROMOS54a7, and OPLS-AA, with the first of these tested in conjunction with the TIP3P and TIP4P-Ew water models. In general, for both the amino acids and the small molecules, the tested force fields produce computed osmotic coefficients that are lower than experiment; this is indicative of excessively favorable solute-solute interactions. The sole exception to this general trend is provided by GROMOS54a7 when applied to amino acids: in this case, the computed osmotic coefficients are consistently too high. Importantly, we show that all of the force fields tested can be made to accurately reproduce the experimental osmotic coefficients of the amino acids when minor modifications-some previously reported by others and some that are new to this study-are made to the van der Waals interactions of the charged terminal groups. Special care is required, however, when simulating Proline with a number of the force fields, and a hydroxyl-group specific modification is required in order to correct Serine and Threonine when simulated with AMBER ff99SB-ILDN. Interestingly, an alternative parametrization of the van der Waals interactions in the latter force field, proposed by the Nerenberg and Head-Gordon groups, is shown to immediately produce osmotic coefficients that are in excellent agreement with experiment. Overall, this study reinforces the idea that osmotic coefficient measurements can be used to identify general shortcomings in commonly used force fields' descriptions of solute-solute interactions and further demonstrates that modifications to van der Waals parameters provide a simple route to optimizing agreement with experiment.

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

Air Force Health Study. An Epidemiologic Investigation of Health Effects in Air Force Personnel Following Exposure to Herbicides. Volume 1

DTIC Science & Technology

1991-03-01

found to be significantly associated with coordination and a central nervous system index, but cranial nerve function and peripheral nerve status...AD-A237 516 Air Force Health Study A An Epidemiologic In vestigation of Health Effects in Air Force Personnel Following Exposure to Herbicides SAIC...Smeda SCIENCE APPLICATIONS EPIDEMIOLOGY RESEARCH DIVISION INTERNATIONAL CORPORATION ARMSTRONG LABORATORY 8400 Westpark Drive HUMAN SYSTEMS DIVISION

2009 Strategic Plan, Air Force District of Washington (AFDW)

DTIC Science & Technology

2009-09-11

JTF CapMed . As the Air Force single voice for Joint matters in the NCR, AFDW has a critical responsibility to protect and enhance the Air...and its surrounding counties, is a critical Area of Responsibility (AOR) for US military organizations. It is the central hub of US political and...NCR and worldwide. Furthermore, AFDW presents forces to Joint Task Force-National Capital Region Medical Command (JTF CapMed ) and, through the

A microfluidic device for continuous manipulation of biological cells using dielectrophoresis.

PubMed

Das, Debanjan; Biswas, Karabi; Das, Soumen

2014-06-01

The present study demonstrates the design, simulation, fabrication and testing of a label-free continuous manipulation and separation micro-device of particles/biological cells suspended on medium based on conventional dielectrophoresis. The current dielectrophoretic device uses three planner electrodes to generate non-uniform electric field and induces both p-DEP and n-DEP force simultaneously depending on the dielectric properties of the particles and thus influencing at least two types of particles at a time. Numerical simulations were performed to predict the distribution of non-uniform electric field, DEP force and particle trajectories. The device is fabricated utilizing the advantage of bonding between PDMS and SU8 polymer. The p-DEP particles move away from the center of the streamline, while the n-DEP particles will follow the central streamline along the channel length. Dielectrophoretic effects were initially tested using polystyrene beads followed by manipulation of HeLa cells. In the experiment, it was observed that polystyrene beads in DI water always response as n-DEP up to 1MHz frequency, whereas HeLa cells in PBS medium response as n-DEP up to 400kHz frequency and then it experiences p-DEP up to 1MHz. Further, the microscopic observations of DEP responses of HeLa cells were verified by performing trapping experiment at static condition. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

Rod-shaped cavitation bubble structure in ultrasonic field.

PubMed

Bai, Lixin; Wu, Pengfei; Liu, Huiyu; Yan, Jiuchun; Su, Chang; Li, Chao

2018-06-01

Rod-shaped cavitation bubble structure in thin liquid layers in ultrasonic field is investigated experimentally. It is found that cavitation structure successively experiences several stages with the change of the thickness of the thin liquid layer. Rod-shaped structure is a stable structure of the boundary between the cavitation cloud region and the non-cavitation liquid region, which can be formed in two different ways. Cavitation bubbles in a thin liquid layer have a distribution in the thickness direction. The rod-shaped structures tend to crosslink with each other to form stable Y-branch structures. The angle of the Y-branch structure is Gauss distribution with mathematical expectation μ = 119.93. A special rod-shaped cavitation structure with source is also investigated in detail. Due to the pressure gradient in the normal direction, the primary Bjerknes force causes the bubbles in the rod-shaped structure on both sides to converge to the axis. The secondary Bjerknes forces between the bubbles also make the cluster converge, so the large bubbles which are attached to the radiating surface tend to align themselves along the central line. According to the formula deduced in this paper, the variation of curvature of curved rod-shaped structure is qualitatively analyzed. The Y-branch structure of cavitation cloud and Plateau boundary of soap bubbles are compared. Copyright © 2018 Elsevier B.V. All rights reserved.

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

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

Lisal, Martin; Department of Physics, Faculty of Science, J. E. Purkinje University, 400 96 Usti n. Lab.; Izak, Pavel

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and itsmore » value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.« less

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface.

PubMed

Lísal, Martin; Izák, Pavel

2013-07-07

Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 μmol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are ±0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

Relationships between radiation, clouds, and convection during DYNAMO

NASA Astrophysics Data System (ADS)

Ciesielski, Paul E.; Johnson, Richard H.; Jiang, Xianan; Zhang, Yunyan; Xie, Shaocheng

2017-03-01

The relationships between radiation, clouds, and convection on an intraseasonal time scale are examined with data taken during the Dynamics of the Madden-Julian Oscillation (MJO) field campaign. Specifically, column-net, as well as vertical profiles of radiative heating rates, computed over Gan Island in the central Indian Ocean (IO) are used along with an objective analysis of large-scale fields to examine three MJO events that occurred during the 3 month period (October to December 2011) over this region. Longwave (LW) and shortwave radiative heating rates exhibit tilted structures, reflecting radiative effects associated with the prevalence of shallow cumulus during the dry, suppressed MJO phase followed by increasing deep convection leading into the active phase. As the convection builds going into the MJO active phase, there are increasingly top-heavy anomalous radiative heating rates while the column-net radiative cooling rate progressively decreases. Temporal fluctuations in the cloud radiative forcing, being quite sensitive to changes in high cloudiness, are dominated by LW effects with an intraseasonal variation of 0.4-0.6 K/d. While both the water vapor and cloud fields are inextricably linked, it appears that the tilted radiative structures are more related to water vapor effects. The intraseasonal variation of column-net radiative heating enhances the convective signal in the mean by 20% with a minimum in this enhancement 10 days prior to peak MJO rainfall and maximum 7 days after. This suggests that as MJO convective envelope weakens over the central IO, cloud-radiative feedbacks help maintain the mature MJO as it moves eastward.

Relationships between radiation, clouds, and convection during DYNAMO.

PubMed

Ciesielski, Paul E; Johnson, Richard H; Jiang, Xianan; Zhang, Yunyan; Xie, Shaocheng

2017-03-16

The relationships between radiation, clouds, and convection on an intraseasonal time scale are examined with data taken during the Dynamics of the Madden-Julian Oscillation (MJO) field campaign. Specifically, column-net, as well as vertical profiles of radiative heating rates, computed over Gan Island in the central Indian Ocean (IO) are used along with an objective analysis of large-scale fields to examine three MJO events that occurred during the 3 month period (October to December 2011) over this region. Longwave (LW) and shortwave radiative heating rates exhibit tilted structures, reflecting radiative effects associated with the prevalence of shallow cumulus during the dry, suppressed MJO phase followed by increasing deep convection leading into the active phase. As the convection builds going into the MJO active phase, there are increasingly top-heavy anomalous radiative heating rates while the column-net radiative cooling rate < Q r > progressively decreases. Temporal fluctuations in the cloud radiative forcing, being quite sensitive to changes in high cloudiness, are dominated by LW effects with an intraseasonal variation of ~0.4-0.6 K/d. While both the water vapor and cloud fields are inextricably linked, it appears that the tilted radiative structures are more related to water vapor effects. The intraseasonal variation of column-net radiative heating < Q r > enhances the convective signal in the mean by ~20% with a minimum in this enhancement ~10 days prior to peak MJO rainfall and maximum ~7 days after. This suggests that as MJO convective envelope weakens over the central IO, cloud-radiative feedbacks help maintain the mature MJO as it moves eastward.

Relationships between radiation, clouds, and convection during DYNAMO

PubMed Central

Ciesielski, Paul E.; Johnson, Richard H.; Jiang, Xianan; Zhang, Yunyan; Xie, Shaocheng

2017-01-01

The relationships between radiation, clouds, and convection on an intraseasonal time scale are examined with data taken during the Dynamics of the Madden-Julian Oscillation (MJO) field campaign. Specifically, column-net, as well as vertical profiles of radiative heating rates, computed over Gan Island in the central Indian Ocean (IO) are used along with an objective analysis of large-scale fields to examine three MJO events that occurred during the 3 month period (October to December 2011) over this region. Longwave (LW) and shortwave radiative heating rates exhibit tilted structures, reflecting radiative effects associated with the prevalence of shallow cumulus during the dry, suppressed MJO phase followed by increasing deep convection leading into the active phase. As the convection builds going into the MJO active phase, there are increasingly top-heavy anomalous radiative heating rates while the column-net radiative cooling rate progressively decreases. Temporal fluctuations in the cloud radiative forcing, being quite sensitive to changes in high cloudiness, are dominated by LW effects with an intraseasonal variation of ~0.4–0.6 K/d. While both the water vapor and cloud fields are inextricably linked, it appears that the tilted radiative structures are more related to water vapor effects. The intraseasonal variation of column-net radiative heating enhances the convective signal in the mean by ~20% with a minimum in this enhancement ~10 days prior to peak MJO rainfall and maximum ~7 days after. This suggests that as MJO convective envelope weakens over the central IO, cloud-radiative feedbacks help maintain the mature MJO as it moves eastward. PMID:29082119

Angular momentum and torque described with the complex octonion

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

Weng, Zi-Hua, E-mail: xmuwzh@xmu.edu.cn

2014-08-15

The paper aims to adopt the complex octonion to formulate the angular momentum, torque, and force etc in the electromagnetic and gravitational fields. Applying the octonionic representation enables one single definition of angular momentum (or torque, force) to combine some physics contents, which were considered to be independent of each other in the past. J. C. Maxwell used simultaneously two methods, the vector terminology and quaternion analysis, to depict the electromagnetic theory. It motivates the paper to introduce the quaternion space into the field theory, describing the physical feature of electromagnetic and gravitational fields. The spaces of electromagnetic field andmore » of gravitational field can be chosen as the quaternion spaces, while the coordinate component of quaternion space is able to be the complex number. The quaternion space of electromagnetic field is independent of that of gravitational field. These two quaternion spaces may compose one octonion space. Contrarily, one octonion space can be separated into two subspaces, the quaternion space and S-quaternion space. In the quaternion space, it is able to infer the field potential, field strength, field source, angular momentum, torque, and force etc in the gravitational field. In the S-quaternion space, it is capable of deducing the field potential, field strength, field source, current continuity equation, and electric (or magnetic) dipolar moment etc in the electromagnetic field. The results reveal that the quaternion space is appropriate to describe the gravitational features, including the torque, force, and mass continuity equation etc. The S-quaternion space is proper to depict the electromagnetic features, including the dipolar moment and current continuity equation etc. In case the field strength is weak enough, the force and the continuity equation etc can be respectively reduced to that in the classical field theory.« less

Visual brain plasticity induced by central and peripheral visual field loss.

PubMed

Sanda, Nicolae; Cerliani, Leonardo; Authié, Colas N; Sabbah, Norman; Sahel, José-Alain; Habas, Christophe; Safran, Avinoam B; Thiebaut de Schotten, Michel

2018-06-23

Disorders that specifically affect central and peripheral vision constitute invaluable models to study how the human brain adapts to visual deafferentation. We explored cortical changes after the loss of central or peripheral vision. Cortical thickness (CoTks) and resting-state cortical entropy (rs-CoEn), as a surrogate for neural and synaptic complexity, were extracted in 12 Stargardt macular dystrophy, 12 retinitis pigmentosa (tunnel vision stage), and 14 normally sighted subjects. When compared to controls, both groups with visual loss exhibited decreased CoTks in dorsal area V3d. Peripheral visual field loss also showed a specific CoTks decrease in early visual cortex and ventral area V4, while central visual field loss in dorsal area V3A. Only central visual field loss exhibited increased CoEn in LO-2 area and FG1. Current results revealed biomarkers of brain plasticity within the dorsal and the ventral visual streams following central and peripheral visual field defects.

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data.

PubMed

Müller, Julian; Hartke, Bernd

2016-08-09

Mechanochemistry, in particular in the form of single-molecule atomic force microscopy experiments, is difficult to model theoretically, for two reasons: Covalent bond breaking is not captured accurately by single-determinant, single-reference quantum chemistry methods, and experimental times of milliseconds or longer are hard to simulate with any approach. Reactive force fields have the potential to alleviate both problems, as demonstrated in this work: Using nondeterministic global parameter optimization by evolutionary algorithms, we have fitted a reaxFF force field to high-level multireference ab initio data for disulfides. The resulting force field can be used to reliably model large, multifunctional mechanochemistry units with disulfide bonds as designed breaking points. Explorative calculations show that a significant part of the time scale gap between AFM experiments and dynamical simulations can be bridged with this approach.

New measuring system for the distribution of a magnetic force by using an optical fiber

NASA Astrophysics Data System (ADS)

Ishigaki, H.; Oya, T.; Itoh, M.; Hida, A.; Iwata, K.

1993-01-01

A new measuring system using an optical fiber and a position sensing photodetector was developed to measure a three-dimensional distribution of a magnetic force. A steel ball attached to a cantilever made of an optical fiber generated force in a magnetic field. The displacement of the ball due to the force was detected by a position-sensing photodetector with the capability of detecting two-directional coordinates of the position. By scanning the sensing system in a magnetic field, we obtained distributions of two-directional component of the magnetic force vector. The component represents the gradient of a squared magnetic field. The usefulness of the system for measuring the magnetic field distribution in a narrow clearance and for evaluating superconducting machine components such as magnetic bearings was verified experimentally.

Mitigated-force carriage for high magnetic field environments

DOEpatents

Ludtka, Gerard M.; Ludtka, Gail M.; Wilgen, John B.; Murphy, Bart L.

2015-05-19

A carriage for high magnetic field environments includes a plurality of work-piece separators disposed in an operable relationship with a work-piece processing magnet having a magnetic field strength of at least 1 Tesla for supporting and separating a plurality of work-pieces by a preselected, essentially equal spacing, so that, as a first work-piece is inserted into the magnetic field, a second work-piece is simultaneously withdrawn from the magnetic field, so that an attractive magnetic force imparted on the first work-piece offsets a resistive magnetic force imparted on the second work-piece.

11. CENTRAL ATLAS CONTROL CONSOLE IN SLC3W CONTROL ROOM. COMMUNICATIONS ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. CENTRAL ATLAS CONTROL CONSOLE IN SLC-3W CONTROL ROOM. COMMUNICATIONS HEADSETS IN FOREGROUND. - Vandenberg Air Force Base, Space Launch Complex 3, Launch Operations Building, Napa & Alden Roads, Lompoc, Santa Barbara County, CA

A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

NASA Astrophysics Data System (ADS)

Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

2017-12-01

We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

Changes to extreme wave climates of islands within the Western Tropical Pacific throughout the 21st century under RCP 4.5 and RCP 8.5, with implications for island vulnerability and sustainability

USGS Publications Warehouse

Shope, James B.; Storlazzi, Curt; Erikson, Li; Hegermiller, Christie

2016-01-01

Waves are the dominant influence on coastal morphology and ecosystem structure of tropical Pacific islands. Wave heights, periods, and directions for the 21st century were projected using near-surface wind fields from four atmosphere-ocean coupled global climate models (GCM) under representative concentration pathways (RCP) 4.5 and 8.5. GCM-derived wind fields forced the global WAVEWATCH-III wave model to generate hourly time-series of bulk wave parameters around 25 islands in the mid to western tropical Pacific Ocean for historical (1976–2005), mid-, and end-of-century time periods. Extreme significant wave heights decreased (~10.0%) throughout the 21st century under both climate scenarios compared to historical wave conditions and the higher radiative forcing 8.5 scenario displayed a greater and more widespread decrease in extreme significant wave heights compared to the lower forcing 4.5 scenario. An exception was for the end-of-century June–August season. Offshore of islands in the central equatorial Pacific, extreme significant wave heights displayed the largest changes from historical values. The frequency of extreme events during December–February decreased under RCP 8.5, whereas the frequency increased under RCP 4.5. Mean wave directions often rotated more than 30° clockwise at several locations during June–August, which could indicate a weakening of the trade winds’ influence on extreme wave directions and increasing dominance of Southern Ocean swell or eastern shift of storm tracks. The projected changes in extreme wave heights, directions of extreme events, and frequencies at which extreme events occur will likely result in changes to the morphology and sustainability of island nations.

A universal strategy for the creation of machine learning-based atomistic force fields

NASA Astrophysics Data System (ADS)

Huan, Tran Doan; Batra, Rohit; Chapman, James; Krishnan, Sridevi; Chen, Lihua; Ramprasad, Rampi

2017-09-01

Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory. Based on this strategy, we have created model ML force fields for six elemental bulk solids, including Al, Cu, Ti, W, Si, and C, and show that all of them can reach chemical accuracy. The proposed procedure is general and universal, in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention. Moreover, the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously.

Influence of central set on anticipatory and triggered grip-force adjustments

NASA Technical Reports Server (NTRS)

Winstein, C. J.; Horak, F. B.; Fisher, B. E.; Peterson, B. W. (Principal Investigator)

2000-01-01

The effects of predictability of load magnitude on anticipatory and triggered grip-force adjustments were studied as nine normal subjects used a precision grip to lift, hold, and replace an instrumented test object. Experience with a predictable stimulus has been shown to enhance magnitude scaling of triggered postural responses to different amplitudes of perturbations. However, this phenomenon, known as a central-set effect, has not been tested systematically for grip-force responses in the hand. In our study, predictability was manipulated by applying load perturbations of different magnitudes to the test object under conditions in which the upcoming load magnitude was presented repeatedly or under conditions in which the load magnitudes were presented randomly, each with two different pre-load grip conditions (unconstrained and constrained). In constrained conditions, initial grip forces were maintained near the minimum level necessary to prevent pre-loaded object slippage, while in unconstrained conditions, no initial grip force restrictions were imposed. The effect of predictable (blocked) and unpredictable (random) load presentations on scaling of anticipatory and triggered grip responses was tested by comparing the slopes of linear regressions between the imposed load and grip response magnitude. Anticipatory and triggered grip force responses were scaled to load magnitude in all conditions. However, regardless of pre-load grip force constraint, the gains (slopes) of grip responses relative to load magnitudes were greater when the magnitude of the upcoming load was predictable than when the load increase was unpredictable. In addition, a central-set effect was evidenced by the fewer number of drop trials in the predictable relative to unpredictable load conditions. Pre-load grip forces showed the greatest set effects. However, grip responses showed larger set effects, based on prediction, when pre-load grip force was constrained to lower levels. These results suggest that anticipatory processes pertaining to load magnitude permit the response gain of both voluntary and triggered rapid grip force adjustments to be set, at least partially, prior to perturbation onset. Comparison of anticipatory set effects for reactive torque and lower extremity EMG postural responses triggered by surface translation perturbations suggests a more general rule governing anticipatory processes.

News

Science.gov Websites

Search News Comments Updated 1 2 3 4 5 6 7 8 9 10 ... 188 Default Air Force Logo Air Force transitions to Field from May 2-4. (U.S. Air Force photo by Staff Sgt. Ryan Conroy) SECAF visits Hurlburt for AFSOC mission immersion Secretary of the Air Force Heather Wilson visited Hurlburt Field May 2-4 for her Air

Observation of the Field, Current and Force Distributions in an Optimized Superconducting Levitation with Translational Symmetry

NASA Astrophysics Data System (ADS)

Ye, Chang-Qing; Ma, Guang-Tong; Liu, Kun; Wang, Jia-Su

2017-01-01

The superconducting levitation realized by immersing the high-temperature superconductors (HTSs) into nonuniform magnetic field is deemed promising in a wide range of industrial applications such as maglev transportation and kinetic energy storage. Using a well-established electromagnetic model to mathematically describe the HTS, we have developed an efficient scheme that is capable of intelligently and globally optimizing the permanent magnet guideway (PMG) with single or multiple HTSs levitated above for the maglev transportation applications. With maximizing the levitation force as the principal objective, we optimized the dimensions of a Halbach-derived PMG to observe how the field, current and force distribute inside the HTSs when the optimized situation is achieved. Using a pristine PMG as a reference, we have analyzed the critical issues for enhancing the levitation force through comparing the field, current and force distributions between the optimized and pristine PMGs. It was also found that the optimized dimensions of the PMG are highly dependent upon the levitated HTS. Moreover, the guidance force is not always contradictory to the levitation force and may also be enhanced when the levitation force is prescribed to be the principle objective, depending on the configuration of levitation system and lateral displacement.

Numerical Investigation of Two-Phase Flows With Charged Droplets in Electrostatic Field

NASA Technical Reports Server (NTRS)

Kim, Sang-Wook

1996-01-01

A numerical method to solve two-phase turbulent flows with charged droplets in an electrostatic field is presented. The ensemble-averaged Navier-Stokes equations and the electrostatic potential equation are solved using a finite volume method. The transitional turbulence field is described using multiple-time-scale turbulence equations. The equations of motion of droplets are solved using a Lagrangian particle tracking scheme, and the inter-phase momentum exchange is described by the Particle-In-Cell scheme. The electrostatic force caused by an applied electrical potential is calculated using the electrostatic field obtained by solving a Laplacian equation and the force exerted by charged droplets is calculated using the Coulombic force equation. The method is applied to solve electro-hydrodynamic sprays. The calculated droplet velocity distributions for droplet dispersions occurring in a stagnant surrounding are in good agreement with the measured data. For droplet dispersions occurring in a two-phase flow, the droplet trajectories are influenced by aerodynamic forces, the Coulombic force, and the applied electrostatic potential field.

Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.

PubMed

Kamath, Ganesh; Kurnikov, Igor; Fain, Boris; Leontyev, Igor; Illarionov, Alexey; Butin, Oleg; Olevanov, Michael; Pereyaslavets, Leonid

2016-11-01

We present the performance of blind predictions of water-cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable force-fields of varying complexity, and the third uses the General Amber Force-Field (GAFF). The polarizable FF's are implemented in an in-house MD package, Arbalest. We find that when we had time to parametrize the functional groups with care (batch 0), the polarizable force-fields outperformed the non-polarizable one. Conversely, on the full set of 53 compounds, GAFF performed better than both QMPFF3 and ARROW. We also describe the torsion-restrain method we used to improve sampling of molecular conformational space and thus the overall accuracy of prediction. The SAMPL5 challenge highlighted several drawbacks of our force-fields, such as our significant systematic over-estimation of hydrophobic interactions, specifically for alkanes and aromatic rings.

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

PubMed Central

Neumann, Marcus A.

2017-01-01

Motional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations. PMID:28250956

A new force field including charge directionality for TMAO in aqueous solution

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

Usui, Kota; Nagata, Yuki, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de; Hunger, Johannes

We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (O{sub TMAO}) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around O{sub TMAO} to mimic the O{sub TMAO} lone pairs and we migrate the negative charge on the O{sub TMAO} to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasingmore » TMAO concentration quantitatively. The simple procedure of the force field construction makes it easy to implement in molecular dynamics simulation packages and makes it compatible with the existing biomolecular force fields. This paves the path for further investigation of protein-TMAO interaction in aqueous solutions.« less

Accurate van der Waals force field for gas adsorption in porous materials.

PubMed

Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

2017-09-05

An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field.

PubMed

Radosinski, Lukasz; Labus, Karolina

2017-10-05

Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298-348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches. Graphical abstract Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field.

Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.

PubMed

Robertson, Michael J; Tirado-Rives, Julian; Jorgensen, William L

2015-07-14

The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ1, and χ2 potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angle terms of the OPLS-AA force field were fit to these surfaces, utilizing a Boltzmann-weighted error function and systematically examining the effects of weighting temperature. To prevent overfitting to the available data, a minimal number of new residue-specific and peptide-specific torsion terms were developed. Extensive experimental solution-phase and quantum chemical gas-phase benchmarks were used to assess the quality of the new parameters, named OPLS-AA/M, demonstrating significant improvement over previous OPLS-AA force fields. A Boltzmann weighting temperature of 2000 K was determined to be optimal for fitting the new Fourier coefficients for dihedral angle parameters. Conclusions are drawn from the results for best practices for developing new torsion parameters for protein force fields.

Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite

NASA Astrophysics Data System (ADS)

Bordat, Patrice; Cazade, Pierre-André; Baraille, Isabelle; Brown, Ross

2010-03-01

Molecular dynamics simulations are performed on the pure silica zeolite silicalite (MFI framework code), maintaining via a new force field both framework flexibility and realistic account of electrostatic interactions with adsorbed water. The force field is similar to the well-known "BKS" model [B. W. H. van Beest et al., Phys. Rev. Lett. 64, 1955 (1990)], but with reduced partial atomic charges and reoptimized covalent bond potential wells. The present force field reproduces the monoclinic to orthorhombic transition of silicalite. The force field correctly represents the hydrophobicity of pure silica silicalite, both the adsorption energy, and the molecular diffusion constants of water. Two types of adsorption, specific and weak unspecific, are predicted on the channel walls and at the channel intersection. We discuss molecular diffusion of water in silicalite, deducing a barrier to crossing between the straight and the zigzag channels. Analysis of the thermal motion shows that at room temperature, framework oxygen atoms incurring into the zeolite channels significantly influence the dynamics of adsorbed water.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

NASA Astrophysics Data System (ADS)

Tamma, Venkata Ananth; Huang, Fei; Nowak, Derek; Kumar Wickramasinghe, H.

2016-06-01

We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol and l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

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

Tamma, Venkata Ananth; Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu

We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol andmore » l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.« less

Nanosecond pulsed electric field induced changes in cell surface charge density.

PubMed

Dutta, Diganta; Palmer, Xavier-Lewis; Asmar, Anthony; Stacey, Michael; Qian, Shizhi

2017-09-01

This study reports that the surface charge density changes in Jurkat cells with the application of single 60 nanosecond pulse electric fields, using atomic force microscopy. Using an atomic force microscope tip and Jurkat cells on silica in a 0.01M KCl ionic concentration, we were able to measure the interfacial forces, while also predicting surface charge densities of both Jurkat cell and silica surfaces. The most important finding is that the pulsing conditions varyingly reduced the cells' surface charge density. This offers a novel way in which to examine cellular effects of pulsed electric fields that may lead to the identification of unique mechanical responses. Compared to a single low field strength NsPEF (15kV/cm) application, exposure of Jurkat cells to a single high field strength NsPEF (60kV/cm) resulted in a further reduction in charge density and major morphological changes. The structural, physical, and chemical properties of biological cells immensely influence their electrostatic force; we were able to investigate this through the use of atomic force microscopy by measuring the surface forces between the AFM's tip and the Jurkat cells under different pulsing conditions as well as the interfacial forces in ionic concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

PubMed Central

2017-01-01

The search for nanoporous materials that are highly performing for gas storage and separation is one of the contemporary challenges in material design. The computational tools to aid these experimental efforts are widely available, and adsorption isotherms are routinely computed for huge sets of (hypothetical) frameworks. Clearly the computational results depend on the interactions between the adsorbed species and the adsorbent, which are commonly described using force fields. In this paper, an extensive comparison and in-depth investigation of several force fields from literature is reported for the case of methane adsorption in the Zr-based Metal–Organic Frameworks UiO-66, UiO-67, DUT-52, NU-1000, and MOF-808. Significant quantitative differences in the computed uptake are observed when comparing different force fields, but most qualitative features are common which suggests some predictive power of the simulations when it comes to these properties. More insight into the host–guest interactions is obtained by benchmarking the force fields with an extensive number of ab initio computed single molecule interaction energies. This analysis at the molecular level reveals that especially ab initio derived force fields perform well in reproducing the ab initio interaction energies. Finally, the high sensitivity of uptake predictions on the underlying potential energy surface is explored. PMID:29170687

Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential

PubMed Central

Gao, Ya; Li, Yongxiu; Mou, Lirong; Lin, Bingbing; Zhang, John Z. H.; Mei, Ye

2015-01-01

A new modification to the AMBER force field that incorporates the coupled two-dimensional main chain torsion energy has been evaluated for the balanced representation of secondary structures. In this modified AMBER force field (AMBER032D), the main chain torsion energy is represented by 2-dimensional Fourier expansions with parameters fitted to the potential energy surface generated by high-level quantum mechanical calculations of small peptides in solution. Molecular dynamics simulations are performed to study the folding of two model peptides adopting either α-helix or β-hairpin structures. Both peptides are successfully folded into their native structures using an AMBER032D force field with the implementation of a polarization scheme (AMBER032Dp). For comparison, simulations using a standard AMBER03 force field with and without polarization, as well as AMBER032D without polarization, fail to fold both peptides successfully. The correction to secondary structure propensity in the AMBER03 force field and the polarization effect are critical to folding Trpzip2; without these factors, a helical structure is obtained. This study strongly suggests that this new force field is capable of providing a more balanced preference for helical and extended conformations. The electrostatic polarization effect is shown to be indispensable to the growth of secondary structures. PMID:26039188

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.

Consistent free energy landscapes and thermodynamic properties of small proteins based on a single all-atom force field employing an implicit solvation.

PubMed

Kim, Eunae; Jang, Soonmin; Pak, Youngshang

2007-10-14

We have attempted to improve the PARAM99 force field in conjunction with the generalized Born (GB) solvation model with a surface area correction for more consistent protein folding simulations. For this purpose, using an extended alphabeta training set of five well-studied molecules with various folds (alpha, beta, and betabetaalpha), a previously modified version of PARAM99/GBSA is further refined, such that all native states of the five training species correspond to their lowest free energy minimum states. The resulting modified force field (PARAM99MOD5/GBSA) clearly produces reasonably acceptable conformational free energy surfaces of the training set with correct identifications of their native states in the free energy minimum states. Moreover, due to its well-balanced nature, this new force field is expected to describe secondary structure propensities of diverse folds in a more consistent manner. Remarkably, temperature dependent behaviors simulated with the current force field are in good agreement with the experiment. This agreement is a significant improvement over the existing standard all-atom force fields. In addition, fundamentally important thermodynamic quantities, such as folding enthalpy (DeltaH) and entropy (DeltaS), agree reasonably well with the experimental data.

Controlling Casimir force via coherent driving field

NASA Astrophysics Data System (ADS)

Ahmad, Rashid; Abbas, Muqaddar; Ahmad, Iftikhar; Qamar, Sajid

2016-04-01

A four level atom-field configuration is used to investigate the coherent control of Casimir force between two identical plates made up of chiral atomic media and separated by vacuum of width d. The electromagnetic chirality-induced negative refraction is obtained via atomic coherence. The behavior of Casimir force is investigated using Casimir-Lifshitz formula. It is noticed that Casimir force can be switched from repulsive to attractive and vice versa via coherent control of the driving field. This switching feature provides new possibilities of using the repulsive Casimir force in the development of new emerging technologies, such as, micro-electro-mechanical and nano-electro-mechanical systems, i.e., MEMS and NEMS, respectively.

Dynamic acoustic radiation force acting on cylindrical shells: theory and simulations.

PubMed

Mitri, F G; Fatemi, M

2005-05-01

An object placed in an acoustic field is known to experience a force due to the transfer of momentum from the wave to the object itself. This force is known to be steady when the incident field is considered to be continuous with constant amplitude. One may define the dynamic (oscillatory) radiation force for a continuous wave-field whose intensity varies slowly with time. This paper extends the theory of the dynamic acoustic radiation force resulting from an amplitude-modulated progressive plane wave-field incident on solid cylinders to the case of solid cylindrical shells with particular emphasis on their thickness and contents of their hollow regions. A new factor corresponding to the dynamic radiation force is defined as Y(d) and stands for the dynamic radiation force per unit energy density and unit cross sectional surface. The results of numerical calculations are presented, indicating the ways in which the form of the dynamic radiation force function curves are affected by variations in the material mechanical parameters and by changes in the interior fluid inside the shell's hollow region. It was shown that the dynamic radiation force function Y(d) deviates from the static radiation force function for progressive waves Y(p) when the modulation frequency increases. These results indicate that the theory presented here is broader than the existing theory on cylinders.

Development and relationship of monogenetic and polygenetic volcanic fields in time and space.

NASA Astrophysics Data System (ADS)

Germa, Aurelie; Connor, Chuck; Connor, Laura; Malservisi, Rocco

2013-04-01

The classification of volcanic systems, developed by G. P. L. Walker and colleagues, relates volcano morphology to magma transport and eruption processes. In general, distributed monogenetic volcanic fields are characterized by infrequent eruptions, low average output rate, and a low spatial intensity of the eruptive vents. In contrast, central-vent-dominated systems, such as stratovolcanoes, central volcanoes and lava shields are characterized by frequent eruptions, higher average flux rates, and higher spatial intensity of eruptive vents. However, it has been observed that a stratovolcano is often associated to parasitic monogenetic vents on its flanks, related to the central silicic systems, and surrounded by an apron of monogenetic edifices that are part of the volcanic field but independent from the principal central system. It appears from spatial distribution and time-volume relationships that surface area of monogenetic fields reflects the lateral extent of the magma source region and the lack of magma focusing mechanisms. In contrast, magma is focused through a unique conduit system for polygenetic volcanoes, provided by a thermally and mechanically favorable pathway toward the surface that is maintained by frequent and favorable stress conditions. We plan to relate surface observations of spatio-temporal location of eruptive vents and evolution of the field area through time to processes that control magma focusing during ascent and storage in the crust. We choose to study fields that range from dispersed to central-vent dominated, through transitional fields (central felsic system with peripheral field of monogenetic vents independent from the rhyolitic system). We investigate different well-studied volcanic fields in the Western US and Western Europe in order to assess influence of the geodynamic setting and tectonic stress on the spatial distribution of magmatism. In summary, incremental spatial intensity maps should reveal how fast a central conduit is created during the development of a volcanic field, and how this could influence the outbreak of dispersed monogenetic volcanoes that are not geochemically linked to the central system.

Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics.

PubMed

Jiang, Ping; Yaşar, Fatih; Hansmann, Ulrich H E

2013-08-13

We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end β -sheet. In Go-model simulations of the 75-residue MNK6, we observe improvement factors of 30 in the number of folding/unfolding events of multicanonical molecular dynamics over replica exchange molecular dynamics. As an application, we use this enhanced sampling to study the folding landscape of the 36-residue DS119 with an all-atom physical force field and implicit solvent. Here, we find that the rate-limiting step is the formation of the central helix that then provides a scaffold for the parallel β -sheet formed by the two chain ends.

JPL-20180522-GRACFOf-0001-NASAs GRACE FO Satellite Launches Aboard a SpaceX Falcon 9 Rocket

NASA Image and Video Library

2018-05-22

3-2-1 liftoff of Falcon 9 with GRACE-FO! NASA's Gravity Recovery and Climate Experiment Follow-on, or GRACE-FO, launched from Vandenberg Air Force Base on California's Central Coast on May 22, 2018. The twin orbiters shared a ride to space with five Iridium NEXT communications satellites. GRACE-FO will continue a study begun by the original GRACE mission, which proved that water movement can be tracked with high precision by its effect on Earth's gravitational field. GRACE-FO will continue the record of regional variations in gravity, telling us about changes in glaciers, ground water, sea levels and the health of our planet as a whole. For more, visit https://gracefo.jpl.nasa.gov .

Effects of robotically modulating kinematic variability on motor skill learning and motivation

PubMed Central

Reinkensmeyer, David J.

2015-01-01

It is unclear how the variability of kinematic errors experienced during motor training affects skill retention and motivation. We used force fields produced by a haptic robot to modulate the kinematic errors of 30 healthy adults during a period of practice in a virtual simulation of golf putting. On day 1, participants became relatively skilled at putting to a near and far target by first practicing without force fields. On day 2, they warmed up at the task without force fields, then practiced with force fields that either reduced or augmented their kinematic errors and were finally assessed without the force fields active. On day 3, they returned for a long-term assessment, again without force fields. A control group practiced without force fields. We quantified motor skill as the variability in impact velocity at which participants putted the ball. We quantified motivation using a self-reported, standardized scale. Only individuals who were initially less skilled benefited from training; for these people, practicing with reduced kinematic variability improved skill more than practicing in the control condition. This reduced kinematic variability also improved self-reports of competence and satisfaction. Practice with increased kinematic variability worsened these self-reports as well as enjoyment. These negative motivational effects persisted on day 3 in a way that was uncorrelated with actual skill. In summary, robotically reducing kinematic errors in a golf putting training session improved putting skill more for less skilled putters. Robotically increasing kinematic errors had no performance effect, but decreased motivation in a persistent way. PMID:25673732

Effects of robotically modulating kinematic variability on motor skill learning and motivation.

PubMed

Duarte, Jaime E; Reinkensmeyer, David J

2015-04-01

It is unclear how the variability of kinematic errors experienced during motor training affects skill retention and motivation. We used force fields produced by a haptic robot to modulate the kinematic errors of 30 healthy adults during a period of practice in a virtual simulation of golf putting. On day 1, participants became relatively skilled at putting to a near and far target by first practicing without force fields. On day 2, they warmed up at the task without force fields, then practiced with force fields that either reduced or augmented their kinematic errors and were finally assessed without the force fields active. On day 3, they returned for a long-term assessment, again without force fields. A control group practiced without force fields. We quantified motor skill as the variability in impact velocity at which participants putted the ball. We quantified motivation using a self-reported, standardized scale. Only individuals who were initially less skilled benefited from training; for these people, practicing with reduced kinematic variability improved skill more than practicing in the control condition. This reduced kinematic variability also improved self-reports of competence and satisfaction. Practice with increased kinematic variability worsened these self-reports as well as enjoyment. These negative motivational effects persisted on day 3 in a way that was uncorrelated with actual skill. In summary, robotically reducing kinematic errors in a golf putting training session improved putting skill more for less skilled putters. Robotically increasing kinematic errors had no performance effect, but decreased motivation in a persistent way. Copyright © 2015 the American Physiological Society.

Mapping the Drude polarizable force field onto a multipole and induced dipole model

NASA Astrophysics Data System (ADS)

Huang, Jing; Simmonett, Andrew C.; Pickard, Frank C.; MacKerell, Alexander D.; Brooks, Bernard R.

2017-10-01

The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties computed using the Drude force field and a multipole and induced dipole (MPID) model. Presented is an approach to map the electrostatic model optimized in the context of the Drude force field onto the MPID model. Condensed phase simulations on water and 15 small model compounds show that without any reparametrization, the MPID model yields properties similar to the Drude force field with both models yielding satisfactory reproduction of a range of experimental values and quantum mechanical data. Our results illustrate that the Drude oscillator model and the point induced dipole model are different representations of essentially the same physical model. However, results indicate the presence of small differences between the use of atomic multipoles and off-center charge sites. Additionally, results on the use of dispersion particle mesh Ewald further support its utility for treating long-range Lennard Jones dispersion contributions in the context of polarizable force fields. The main motivation in demonstrating the transferability of parameters between the Drude and MPID models is that the more than 15 years of development of the Drude polarizable force field can now be used with MPID formalism without the need for dual-thermostat integrators nor self-consistent iterations. This opens up a wide range of new methodological opportunities for polarizable models.

Machine Learning Force Field Parameters from Ab Initio Data

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

Li, Ying; Li, Hui; Pickard, Frank C.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor duringmore » the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.« less

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.

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/ .

The NOAA El Niño Rapid Response Field Campaign: Implementation Overview

NASA Astrophysics Data System (ADS)

Spackman, J. R.; Dole, R. M.; Webb, R. S.; Barnet, C. D.; Barsugli, J. J.; Cifelli, R.; Compo, G. P.; Cox, C. J.; Darby, L. S.; Fairall, C. W.; Hartten, L. M.; Hoell, A.; Hoerling, M. P.; Intrieri, J. M.; Iraci, L. T.; Johnston, P. J.; Kiladis, G. N.; Konopleva-Akish, E.; Newman, M.; Ryoo, J. M.; Smith, C. A.; White, A. B.; Wick, G. A.; Wolfe, D. E.; Wolter, K.

2016-12-01

The NOAA El Niño Rapid Response (ENRR) field campaign gathered unprecedented observations at the heart of the recent strong El Niño in January to March 2016. Despite extremely limited lead times, NOAA mounted a complex field response in a remote part of the world in four months for a campaign that usually takes two or three years to plan. Deploying multiple research aircraft, a NOAA oceangoing vessel, and with observations from Kiritimati, the field campaign was designed to examine the tropical-extratropical response to convection triggered by the warm El Niño ocean conditions in the central and eastern tropical Pacific proceeding high-impact weather events expected to occur downstream in the continental U.S. This presentation provides a detailed overview of the implementation of the ENRR field campaign. The NOAA Gulfstream IV research aircraft completed 22 successful science flights, releasing over 625 dropsondes in the central tropical Pacific to examine the thermodynamic, wind, and precipitation environments around large-scale convection located between the equator and 5°N south of Hawaii. To add spatial and temporal sampling, radiosonde balloons were launched twice daily from Kiritimati in the central tropical Pacific and up to 8 times daily from the NOAA Ronald H. Brown research vessel in the data-sparse eastern tropical Pacific. The ENRR sampling strategy was complemented by additional research flights with the NASA Global Hawk (GH), two U.S. Air Force Weather Reconnaissance C-130Js, and the NASA Ames-led Alpha Jet. To link atmospheric processes observed by the G-IV in the tropics with downstream weather events at midlatitudes, NOAA led three long-endurance flights with the GH in the eastern Pacific as part of the Sensing Hazards with Operational Unmanned Technology (SHOUT) project. The final series of G-IV flights captured the cascade of dynamical processes between the tropics and precipitation along the U.S. West Coast over a week-long period in early March with a coordinated mission between the G-IV and Alpha Jet while the storm was making landfall in northern California. The timely ENRR observations gathered this past winter will enable new model developments and parameterizations with the goal to improve predictability for ENSO-driven weather events.

Simultaneous Measurement of Multiple Mechanical Properties of Single Cells Using AFM by Indentation and Vibration.

PubMed

Zhang, Chuang; Shi, Jialin; Wang, Wenxue; Xi, Ning; Wang, Yuechao; Liu, Lianqing

2017-12-01

The mechanical properties of cells, which are the main characteristics determining their physical performance and physiological functions, have been actively studied in the fields of cytobiology and biomedical engineering and for the development of medicines. In this study, an indentation-vibration-based method is proposed to simultaneously measure the mechanical properties of cells in situ, including cellular mass (m), elasticity (k), and viscosity (c). The proposed measurement method is implemented based on the principle of forced vibration stimulated by simple harmonic force using an atomic force microscope (AFM) system integrated with a piezoelectric transducer as the substrate vibrator. The corresponding theoretical model containing the three mechanical properties is derived and used to perform simulations and calculations. Living and fixed human embryonic kidney 293 (HEK 293) cells were subjected to indentation and vibration to measure and compare their mechanical parameters and verify the proposed approach. The results that the fixed sample cells are more viscous and elastic than the living sample cells and the measured mechanical properties of cell are consistent within, but not outside of the central region of the cell, are in accordance with the previous studies. This work provides an approach to simultaneous measurement of the multiple mechanical properties of single cells using an integrated AFM system based on the principle force vibration and thickness-corrected Hertz model. This study should contribute to progress in biomedical engineering, cytobiology, medicine, early diagnosis, specific therapy and cell-powered robots.

Using Strong Magnetic Fields to Control Solutal Convection

NASA Technical Reports Server (NTRS)

Ramachandran, N.; Leslie, F. W.

2003-01-01

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in microgravity , we have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the experimental results using paramagnetic salts and solutions in magnetic fields and compare them to analytical predictions.

Central activation, metabolites, and calcium handling during fatigue with repeated maximal isometric contractions in human muscle.

PubMed

Cairns, Simeon P; Inman, Luke A G; MacManus, Caroline P; van de Port, Ingrid G L; Ruell, Patricia A; Thom, Jeanette M; Thompson, Martin W

2017-08-01

To determine the roles of calcium (Ca 2+ ) handling by sarcoplasmic reticulum (SR) and central activation impairment (i.e., central fatigue) during fatigue with repeated maximal voluntary isometric contractions (MVC) in human muscles. Contractile performance was assessed during 3 min of repeated MVCs (7-s contraction, 3-s rest, n = 17). In ten participants, in vitro SR Ca 2+ -handling, metabolites, and fibre-type composition were quantified in biopsy samples from quadriceps muscle, along with plasma venous [K + ]. In 11 participants, central fatigue was compared using tetanic stimulation superimposed on MVC in quadriceps and adductor pollicis muscles. The decline of peak MVC force with fatigue was similar for both muscles. Fatigue resistance correlated directly with % type I fibre area in quadriceps (r = 0.77, P = 0.009). The maximal rate of ryanodine-induced Ca 2+ -release and Ca 2+ -uptake fell by 31 ± 26 and 28 ± 13%, respectively. The tetanic force depression was correlated with the combined reduction of ATP and PCr, and increase of lactate (r = 0.77, P = 0.009). Plasma venous [K + ] increased from 4.0 ± 0.3 to 5.4 ± 0.8 mM over 1-3-min exercise. Central fatigue occurred during the early contractions in the quadriceps in 7 out of 17 participants (central activation ratio fell from 0.98 ± 0.05 to 0.86 ± 0.11 at 1 min), but dwindled at exercise cessation. Central fatigue was seldom apparent in adductor pollicis. Fatigue with repeated MVC in human limb muscles mainly involves peripheral aspects which include impaired SR Ca 2+ -handling and we speculate that anaerobic metabolite changes are involved. A faster early force loss in quadriceps muscle with some participants is attributed to central fatigue.

Developing Senior Navy Leaders: Requirements for Flag Officer Expertise Today and in the Future

DTIC Science & Technology

2008-01-01

who reach flag ranks have already passed numerous tests of their leadership skills, so there is little differentiation in either the demand for or...NooN) Master Chief Petty Officer (MCPON) Director of Test and Evaluation Technology Requirements (N091) Surgeon General of the Navy (N093) Chief of Navy...Operations Fleet Forces Command Naval Reserve Forces Operational Test and Evaluation Forces Naval Special Warfare Command U.S. Naval Forces Central Command

Quality of image of grating target placed in model of human eye with corneal aberrations as observed through multifocal intraocular lenses.

PubMed

Inoue, Makoto; Noda, Toru; Mihashi, Toshifumi; Ohnuma, Kazuhiko; Bissen-Miyajima, Hiroko; Hirakata, Akito

2011-04-01

To evaluate the quality of the image of a grating target placed in a model eye viewed through multifocal intraocular lenses (IOLs). Laboratory investigation. Refractive (NXG1 or PY60MV) or diffractive (ZM900 or SA60D3) multifocal IOLs were placed in a fluid-filled model eye with human corneal aberrations. A United States Air Force resolution target was placed on the posterior surface of the model eye. A flat contact lens or a wide-field contact lens was placed on the cornea. The contrasts of the gratings were evaluated under endoillumination and compared to those obtained through a monofocal IOL. The grating images were clear when viewed through the flat contact lens and through the central far-vision zone of the NXG1 and PY60MV, although those through the near-vision zone were blurred and doubled. The images observed through the central area of the ZM900 with flat contact lens were slightly defocused but the images in the periphery were very blurred. The contrast decreased significantly in low frequencies (P<.001). The images observed through the central diffractive zone of the SA60D3 were slightly blurred, although the images in the periphery were clearer than that of the ZM900. The images were less blurred in all of the refractive and diffractive IOLs with the wide-field contact lens. Refractive and diffractive multifocal IOLs blur the grating target but less with the wide-angle viewing system. The peripheral multifocal optical zone may be more influential on the quality of the images with contact lens system. Copyright © 2011 Elsevier Inc. All rights reserved.

DUHOCAMIS: a dual hollow cathode ion source for metal ion beams.

PubMed

Zhao, W J; Müller, M W O; Janik, J; Liu, K X; Ren, X T

2008-02-01

In this paper we describe a novel ion source named DUHOCAMIS for multiply charged metal ion beams. This ion source is derived from the hot cathode Penning ion gauge ion source (JINR, Dubna, 1957). A notable characteristic is the modified Penning geometry in the form of a hollow sputter electrode, coaxially positioned in a compact bottle-magnetic field along the central magnetic line of force. The interaction of the discharge geometry with the inhomogeneous but symmetrical magnetic field enables this device to be operated as hollow cathode discharge and Penning discharge as well. The main features of the ion source are the very high metal ion efficiency (up to 25%), good operational reproducibility, flexible and efficient operations for low charged as well as highly charged ions, compact setup, and easy maintenance. For light ions, e.g., up to titanium, well-collimated beams in the range of several tens of milliamperes of pulsed ion current (1 ms, 10/s) have been reliably performed in long time runs.

Anti-parallel polarization switching in a triglycine sulfate organic ferroelectric insulator: The role of surface charges

NASA Astrophysics Data System (ADS)

Ma, He; Wu, Zhuangchun; Peng, Dongwen; Wang, Yaojin; Wang, Yiping; Yang, Ying; Yuan, Guoliang

2018-04-01

Four consecutive ferroelectric polarization switchings and an abnormal ring-like domain pattern can be introduced by a single tip bias of a piezoresponse force microscope in the (010) triglycine sulfate (TGS) crystal. The external electric field anti-parallel to the original polarization induces the first polarization switching; however, the surface charges of TGS can move toward the tip location and induce the second polarization switching once the tip bias is removed. The two switchings allow a ring-like pattern composed of the central domain with downward polarization and the outer domain with upward polarization. Once the two domains disappear gradually as a result of depolarization, the other two polarization switchings occur one by one at the TGS where the tip contacts. However, the backswitching phenomenon does not occur when the external electric field is parallel to the original polarization. These results can be explained according to the surface charges instead of the charges injected inside.

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

Beaudoin, B.; Haber, I.; Kishek, R. A.

An induction cell has successfully been demonstrated to longitudinally confine a space-charge dominated bunch for over a thousand turns (>11.52 km) in the University of Maryland Electron Ring [Haber et al., Nucl. Instrum. Methods Phys. Res. A 606, 64 (2009) and R. A. Kishek et al., Int. J. Mod. Phys. A 22, 3838 (2007)]. With the use of synchronized periodic focusing fields, the beam is confined for multiple turns overcoming the longitudinal space-charge forces. Experimental results show that an optimum longitudinal match is obtained when the focusing frequency for containment of the 0.52 mA beam is applied at every fifthmore » turn. Containment of the beam bunch is achievable at lower focusing frequencies, at the cost of a reduction in the transported charge from the lack of sufficient focusing. Containment is also obtainable, if the confinement fields overfocus the bunch, exciting multiple waves at the bunch ends, which propagate into the central region of the beam, distorting the overall constant current beam shape.« less

A diagnostic approach to obtaining planetary boundary layer winds using satellite-derived thermal data

NASA Technical Reports Server (NTRS)

Belt, Carol L.; Fuelberg, Henry E.

1984-01-01

The feasibility of using satellite derived thermal data to generate realistic synoptic scale winds within the planetary boundary layer (PBL) is examined. Diagnostic modified Ekman wind equations from the Air Force Global Weather Central (AFGWC) Boundary Layer Model are used to compute winds at seven levels within the PBL transition layer (50 m to 1600 m AGL). Satellite derived winds based on 62 predawn TIROS-N soundings are compared to similarly derived wind fields based on 39 AVE-SESAME II rawinsonde (RAOB) soundings taken 2 h later. Actual wind fields are also used as a basis for comparison. Qualitative and statistical comparisons show that the Ekman winds from both sources are in very close agreement, with an average vector correlation coefficient of 0.815. Best results are obtained at 300 m AGL. Satellite winds tend to be slightly weaker than their RAOB counterparts and exhibit a greater degree of cross-isobaric flow. The modified Ekman winds show a significant improvement over geostrophic values at levels nearest the surface.

Chaotic gas turbine subject to augmented Lorenz equations.

PubMed

Cho, Kenichiro; Miyano, Takaya; Toriyama, Toshiyuki

2012-09-01

Inspired by the chaotic waterwheel invented by Malkus and Howard about 40 years ago, we have developed a gas turbine that randomly switches the sense of rotation between clockwise and counterclockwise. The nondimensionalized expressions for the equations of motion of our turbine are represented as a starlike network of many Lorenz subsystems sharing the angular velocity of the turbine rotor as the central node, referred to as augmented Lorenz equations. We show qualitative similarities between the statistical properties of the angular velocity of the turbine rotor and the velocity field of large-scale wind in turbulent Rayleigh-Bénard convection reported by Sreenivasan et al. [Phys. Rev. E 65, 056306 (2002)]. Our equations of motion achieve the random reversal of the turbine rotor through the stochastic resonance of the angular velocity in a double-well potential and the force applied by rapidly oscillating fields. These results suggest that the augmented Lorenz model is applicable as a dynamical model for the random reversal of turbulent large-scale wind through cessation.

Longitudinal confinement and matching of an intense electron beam

NASA Astrophysics Data System (ADS)

Beaudoin, B.; Haber, I.; Kishek, R. A.; Bernal, S.; Koeth, T.; Sutter, D.; O'Shea, P. G.; Reiser, M.

2011-01-01

An induction cell has successfully been demonstrated to longitudinally confine a space-charge dominated bunch for over a thousand turns (>11.52 km) in the University of Maryland Electron Ring [Haber et al., Nucl. Instrum. Methods Phys. Res. A 606, 64 (2009) and R. A. Kishek et al., Int. J. Mod. Phys. A 22, 3838 (2007)]. With the use of synchronized periodic focusing fields, the beam is confined for multiple turns overcoming the longitudinal space-charge forces. Experimental results show that an optimum longitudinal match is obtained when the focusing frequency for containment of the 0.52 mA beam is applied at every fifth turn. Containment of the beam bunch is achievable at lower focusing frequencies, at the cost of a reduction in the transported charge from the lack of sufficient focusing. Containment is also obtainable, if the confinement fields overfocus the bunch, exciting multiple waves at the bunch ends, which propagate into the central region of the beam, distorting the overall constant current beam shape.

Synthetic electromagnetic knot in a three-dimensional skyrmion

PubMed Central

Lee, Wonjae; Gheorghe, Andrei H.; Tiurev, Konstantin; Ollikainen, Tuomas; Möttönen, Mikko; Hall, David S.

2018-01-01

Classical electromagnetism and quantum mechanics are both central to the modern understanding of the physical world and its ongoing technological development. Quantum simulations of electromagnetic forces have the potential to provide information about materials and systems that do not have conveniently solvable theoretical descriptions, such as those related to quantum Hall physics, or that have not been physically observed, such as magnetic monopoles. However, quantum simulations that simultaneously implement all of the principal features of classical electromagnetism have thus far proved elusive. We experimentally realize a simulation in which a charged quantum particle interacts with the knotted electromagnetic fields peculiar to a topological model of ball lightning. These phenomena are induced by precise spatiotemporal control of the spin field of an atomic Bose-Einstein condensate, simultaneously creating a Shankar skyrmion—a topological excitation that was theoretically predicted four decades ago but never before observed experimentally. Our results reveal the versatile capabilities of synthetic electromagnetism and provide the first experimental images of topological three-dimensional skyrmions in a quantum system. PMID:29511735

Footprints of electron correlation in strong-field double ionization of Kr close to the sequential-ionization regime

NASA Astrophysics Data System (ADS)

Li, Xiaokai; Wang, Chuncheng; Yuan, Zongqiang; Ye, Difa; Ma, Pan; Hu, Wenhui; Luo, Sizuo; Fu, Libin; Ding, Dajun

2017-09-01

By combining kinematically complete measurements and a semiclassical Monte Carlo simulation we study the correlated-electron dynamics in the strong-field double ionization of Kr. Interestingly, we find that, as we step into the sequential-ionization regime, there are still signatures of correlation in the two-electron joint momentum spectrum and, more intriguingly, the scaling law of the high-energy tail is completely different from early predictions on the low-Z atom (He). These experimental observations are well reproduced by our generalized semiclassical model adapting a Green-Sellin-Zachor potential. It is revealed that the competition between the screening effect of inner-shell electrons and the Coulomb focusing of nuclei leads to a non-inverse-square central force, which twists the returned electron trajectory at the vicinity of the parent core and thus significantly increases the probability of hard recollisions between two electrons. Our results might have promising applications ranging from accurately retrieving atomic structures to simulating celestial phenomena in the laboratory.

The Australian Medical Support Force in Rwanda.

PubMed

Ramsey, W; Bridgford, L R; Lusby, R J; Pearn, J H

In the aftermath of the Rwandan civil war, Australia's defence forces deployed a medical force to support the United Nations Assistance Mission. In this article, Wayne Ramsey, Commander of the Australian contingent, Lindsay R Bridgford, Officer Commanding Bravo Section, Robert J Lusby, Lt.-Colonel (Surgeon), Australian Medical Support Force Hospital, and John H Pearn, Colonel, and Director of Intensive Care in the Australian Medical Support Force Hospital, describe the Australian effort in the rebuilding of a shattered people and, in particular, of Kigali Central Hospital, the country's major medical facility.

Dual-Wavelength Interferometry and Light Emission Study for Experimental Support of Dual-Wire Ablation Experiments

NASA Astrophysics Data System (ADS)

Hamilton, Andrew; Caplinger, James; Sotnikov, Vladimir; Sarkisov, Gennady; Leland, John

2017-10-01

In the Plasma Physics and Sensors Laboratory, located at Wright Patterson Air Force Base, we utilize a pulsed power source to create plasma through a wire ablation process of metallic wires. With a parallel arrangement of wires the azimuthal magnetic fields generated around each wire, along with the Ohmic current dissipation and heating occurring upon wire evaporation, launch strong radial outflows of magnetized plasmas towards the centralized stagnation region. It is in this region that we investigate two phases of the wire ablation process. Observations in the first phase are collsionless and mostly comprised of light ions ejected from the initial corona. The second phase is observed when the wire core is ablated and heavy ions dominate collisions in the stagnation region. In this presentation we will show how dual-wavelength interferometric techniques can provide information about electron and atomic densities from experiments. Additionally, we expect white-light emission to provide a qualitative confirmation of the instabilities observed from our experiments. The material is based upon work supported by the Air Force Office of Scientific Research under Award Number 16RYCOR289.

Surface compositional profiles of self-assembled InAs/GaAs quantum rings

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

Magri, Rita; Heun, Stefan; Biasiol, Giorgio

2010-01-04

The surface composition profiles of self-assembled InAs/GaAs quantum rings (QR) are studied both experimentally and theoretically. By using X-ray Photoemission Electron Microscopy (XPEEM) we obtain a 2D composition mapping of unburied rings, which can be directly related to the QR topography measured by Atomic Force Microscopy (AFM). Top-surface composition mapping allows us to obtain information on structures which cannot be directly accessed with cross-sectional studies since overgrowing the QRs with a thick GaAs film alters both their morphology and composition. The 2D surface maps reveal a non-uniform distribution across the rings with an In richer InGaAs alloy in the centralmore » hole regions. Elastic energy calculations via a Valence Force Field (VFF) approach show that, for a given shape of the rings and a fixed total number of Ga and In atoms, an In enrichment of the alloy in the central hole region, together with an In enrichment of the surface layers, leads to a lowering of the total strain energy.« less

Pressure anisotropy and radial stress balance in the Jovian neutral sheet

NASA Technical Reports Server (NTRS)

Paranicas, C. P.; Mauk, B. H.; Krimigis, S. M.

1991-01-01

By examining particle and magnetic field data from the Voyager 1 and 2 spacecraft, signatures were found indicating that the (greater than about 28 keV) particle pressure parallel to the magnetic field is greater than the pressure perpendicular to the field within the nightside neutral sheet (three nightside neutral sheet crossings, with favorable experimental conditions, were used). By incorporating the pressure anisotropy into the calculation of radial forces within the hightside neutral sheet, it is found that (1) force balance is approximately achieved and (2) the anisotropy force term provides the largest contribution of the other particle forces considered (pressure gradients and the corotation centrifugal force). With regard to the problem of understanding the balance of radial forces within the dayside neutral sheet (McNutt, 1984; Mauk and Krimigis, 1987), the nightside pressure anisotropy force is larger than the dayside pressure gradient forces at equivalent radial distances; however, a full accounting of the dayside regions remains to be achieved.

[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.

Untangling the roles of wind, run-off and tides in Prince William Sound

NASA Astrophysics Data System (ADS)

Colas, François; Wang, Xiaochun; Capet, Xavier; Chao, Yi; McWilliams, James C.

2013-07-01

Prince William Sound (PWS) oceanic circulation is driven by a combination of local wind, large run-off and strong tides. Using a regional oceanic model of the Gulf of Alaska, adequately resolving the mean circulation and mesoscale eddies, we configure a series of three nested domains. The inner domain zooms in on Prince William Sound with a 1-km horizontal grid resolution. We analyze a set of four experiments with different combinations of run-off, wind and tides to demonstrate the relative influence of these forcing on the central Sound mean circulation cell and its seasonal variability. The mean circulation in the central PWS region is generally characterized by a cyclonic cell. When forced only by the wind, the circulation is cyclonic in winter and fall and strongly anticyclonic in summer. The addition of freshwater run-off greatly enhances the eddy kinetic energy in PWS partly through near-surface baroclinic instabilities. This leads to a much more intermittent circulation in the central Sound, with the presence of intense small-scale turbulence and a disappearance of the summer wind-forced anticyclonic cell. The addition of tides reduces the turbulence intensity (relatively to the experiment with run-off only), particularly in the central Sound. The generation of turbulent motions by baroclinic processes is lowered by tidal mixing and by modification of the exchange at Hinchinbrook Entrance. Tides have an overall stabilizing effect on the central Sound circulation. Tidal rectification currents help maintain a mean cyclonic circulation throughout the year.

Macroscopic kinematics of the Hall electric field under influence of carrier magnetic moments

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

Sakai, Masamichi, E-mail: sakai@fms.saitama-u.ac.jp

2016-06-15

The relativistic effect on electromagnetic forces yields two types of forces which depend on the velocity of the relevant particles: (i) the usual Lorentz force exerted on a moving charged particle and (ii) the apparent Lorentz force exerted on a moving magnetic moment. In sharp contrast with type (i), the type (ii) force originates due to the transverse field induced by the Hall effect (HE). This study incorporates both forces into a Drude-type equation with a fully spin-polarized condition to investigate the effects of self-consistency of the source and the resultant fields on the HE. We also examine the self-consistencymore » of the carrier kinematics and electromagnetic dynamics by simultaneously considering the Drude type equation and Maxwell equations at low frequencies. Thus, our approach can predict both the dc and ac characteristics of the HE, demonstrating that the dc current condition solely yields the ordinary HE, while the ac current condition yields generation of both fundamental and second harmonic modes of the HE field. When the magnetostatic field is absent, the simultaneous presence of dc and ac longitudinal currents generates the ac HE that has both fundamental frequency and second harmonic.« less

Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

PubMed Central

2015-01-01

Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and subtler conformational properties, including the conformational equilibrium between the BI and BII states, and the A and B forms of DNA. The parametrization efforts were simultaneously guided by gas-phase quantum mechanics (QM) data on small model compounds and condensed-phase experimental data on the hydration and osmotic properties of biologically relevant ions and their solutions, as well as theoretical predictions for ionic distribution around DNA oligomer. In addition, fine-tuning of the internal base parameters was performed to obtain the final DNA model. Notably, the Drude model is shown to more accurately reproduce counterion condensation theory predictions of DNA charge neutralization by the condensed ions as compared to the CHARMM36 additive DNA force field, indicating an improved physical description of the forces dictating the ionic solvation of DNA due to the explicit treatment of electronic polarizability. In combination with the polarizable DNA force field, the availability of Drude polarizable parameters for proteins, lipids, and carbohydrates will allow for simulation studies of heterogeneous biological systems. PMID:24874104

Alternating Magnetic Field Forces for Satellite Formation Flying

NASA Technical Reports Server (NTRS)

Youngquist, Robert C.; Nurge, Mark A.; Starr, Stnaley O.

2012-01-01

Selected future space missions, such as large aperture telescopes and multi-component interferometers, will require the precise positioning of a number of isolated satellites, yet many of the suggested approaches for providing satellites positioning forces have serious limitations. In this paper we propose a new approach, capable of providing both position and orientation forces, that resolves or alleviates many of these problems. We show that by using alternating fields and currents that finely-controlled forces can be induced on the satellites, which can be individually selected through frequency allocation. We also show, through analysis and experiment, that near field operation is feasible and can provide sufficient force and the necessary degrees of freedom to accurately position and orient small satellites relative to one another. In particular, the case of a telescope with a large number of free mirrors is developed to provide an example of the concept. We. also discuss the far field extension of this concept.

New force field for molecular simulation of guanidinium-based ionic liquids.

PubMed

Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian

2006-06-22

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N,N,N',N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include (1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and (2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics (MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.

Reparameterization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

PubMed Central

Miller, Mark S.; Lay, Wesley K.; Li, Shuxiang; Hacker, William C.; An, Jiadi; Ren, Jianlan; Elcock, Adrian H.

2017-01-01

There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparameterize simulation force fields. Here we have investigated the ability of five very commonly used force field and water model combinations to reproduce the osmotic coefficients of seven neutral amino acids and five small molecules. The force fields tested include AMBER ff99SB-ILDN, CHARMM36, GROMOS54a7, and OPLS-AA, with the first of these tested in conjunction with the TIP3P and TIP4P-Ew water models. In general, for both the amino acids and the small molecules, the tested force fields produce computed osmotic coefficients that are lower than experiment; this is indicative of excessively favorable solute-solute interactions. The sole exception to this general trend is provided by GROMOS54a7 when applied to amino acids: in this case, the computed osmotic coefficients are consistently too high. Importantly, we show that all of the force fields tested can be made to accurately reproduce the experimental osmotic coefficients of the amino acids when minor modifications – some previously reported by others and some that are new to this study – are made to the van der Waals interactions of the charged terminal groups. Special care is required, however, when simulating Proline with a number of the force fields, and a hydroxyl-group specific modification is required in order to correct Serine and Threonine when simulated with AMBER ff99SB-ILDN. Interestingly, an alternative parameterization of the van der Waals interactions in the latter force field, proposed by the Nerenberg and Head-Gordon groups, is shown to immediately produce osmotic coefficients that are in excellent agreement with experiment. Overall, this study reinforces the idea that osmotic coefficient measurements can be used to identify general shortcomings in commonly used force fields’ descriptions of solute-solute interactions, and further demonstrates that modifications to van der Waals parameters provides a simple route to optimizing agreement with experiment. PMID:28296391

Observation of the magnetospheric ``sash'' and its implications relative to solar-wind/magnetospheric coupling: A multisatellite event analysis

NASA Astrophysics Data System (ADS)

Maynard, N. C.; Savin, S.; Erickson, G. M.; Kawano, H.; Němeček, Z.; Peterson, W. K.; Šafránoková, J.; Sandahl, I.; Scudder, J. D.; Siscoe, G. L.; Sonnerup, B. U. Ö.; Weimer, D. R.; White, W. W.; Wilson, G. R.

2001-04-01

Using a unique data set from the Wind, Polar, Interball 1, Magion 4, and Defense Meteorological Satellite Program (DMSP) F11 satellites, comparisons with the Integrated Space Weather Model (ISM) have provided validation of the global structure predicted by the ISM model, which in turn has allowed us to use the model to interpret the data to further understand boundary layers and magnetospheric processes. The comparisons have shown that the magnetospheric ``sash'' [White et al., 1998], a region of low magnetic field discovered by the MHD modeling which extends along the high-latitude flank of the magnetopause, is related to the turbulent boundary layer on the high-latitude magnetopause, recently mapped by Interball 1. The sash in the data and in the model has rotational discontinuity properties, expected for a reconnection site. At some point near or behind the terminator, the sash becomes a site for reconnection of open field lines, which were previously opened by merging on the dayside. This indicates that significant reconnection in the magnetotail occurs on the flanks. Polar mapped to the high-density extension of the sash into the tilted plasma sheet. The source of the magnetosheath plasma observed by Polar on closed field lines behind the terminator was plasma entry through the low field connection of the sash to the central plasma sheet. The Polar magnetic field line footprints in each hemisphere are moving in different directions. Above and below the tilted plasma sheet the flows in the model are consistent with the corresponding flows in the ionosphere. The turbulence in the plasma sheet allows the convection patterns from each hemisphere to adjust. The boundary layer in the equatorial plane on the flank for this interplanetary magnetic field BY condition, which is below the tilted central plasma sheet, is several RE thick and is on tailward flowing open field lines. This thick boundary layer shields the magnetopause from viscous forces and must be driven by magnetic tension. Above the plasma sheet the boundary layer is dominated by the sash, and the model indicates that the open region inside the sash is considerably thinner.

22 CFR 5.2 - Central and field organization, established places at which, the officers from whom, and the...

Code of Federal Regulations, 2012 CFR

2012-04-01

... 22 Foreign Relations 1 2012-04-01 2012-04-01 false Central and field organization, established places at which, the officers from whom, and the methods whereby the public may secure information, make... ORGANIZATION § 5.2 Central and field organization, established places at which, the officers from whom, and the...

22 CFR 5.2 - Central and field organization, established places at which, the officers from whom, and the...

Code of Federal Regulations, 2011 CFR

2011-04-01

... 22 Foreign Relations 1 2011-04-01 2011-04-01 false Central and field organization, established places at which, the officers from whom, and the methods whereby the public may secure information, make... ORGANIZATION § 5.2 Central and field organization, established places at which, the officers from whom, and the...

22 CFR 5.2 - Central and field organization, established places at which, the officers from whom, and the...

Code of Federal Regulations, 2013 CFR

2013-04-01

... 22 Foreign Relations 1 2013-04-01 2013-04-01 false Central and field organization, established places at which, the officers from whom, and the methods whereby the public may secure information, make... ORGANIZATION § 5.2 Central and field organization, established places at which, the officers from whom, and the...

22 CFR 5.2 - Central and field organization, established places at which, the officers from whom, and the...

Code of Federal Regulations, 2014 CFR

2014-04-01

... 22 Foreign Relations 1 2014-04-01 2014-04-01 false Central and field organization, established places at which, the officers from whom, and the methods whereby the public may secure information, make... ORGANIZATION § 5.2 Central and field organization, established places at which, the officers from whom, and the...

Polymer-induced forces at interfaces

NASA Astrophysics Data System (ADS)

Rangarajan, Murali

This dissertation concerns studies of forces generated by confined and physisorbed flexible polymers using lattice mean-field theories, and those generated by confined and clamped semiflexible polymers modeled as slender elastic rods. Lattice mean-field theories have been used in understanding and predicting the behavior of polymeric interfacial systems. In order to efficiently tailor such systems for various applications of interest, one has to understand the forces generated in the interface due to the polymer molecules. The present work examines the abilities and limitations of lattice mean-field theories in predicting the structure of physisorbed polymer layers and the resultant forces. Within the lattice mean-field theory, a definition of normal force of compression as the negative derivative of the partition-function-based excess free energy with surface separation gives misleading results because the theory does not explicitly account for the normal stresses involved in the system. Correct expressions for normal and tangential forces are obtained from a continuum-mechanics-based formulation. Preliminary comparisons with lattice Monte Carlo simulations show that mean-field theories fail to predict significant attractive forces when the surfaces are undersaturated, as one would expect. The corrections to the excluded volume (non-reversal chains) and the mean-field (anisotropic field) approximations improve the predictions of layer structure, but not the forces. Bending of semiflexible polymer chains (elastic rods) is considered for two boundary conditions---where the chain is hinged on both ends and where the chain is clamped on one end and hinged on the other. For the former case, the compressive forces and chain shapes obtained are consistent with the inflexional elastica published by Love. For the latter, multiple and higher-order solutions are observed for the hinged-end position for a given force. Preliminary studies are conducted on actin-based motility of Listeria monocytogenes by treating actin filaments as elastic rods, using the actoclampin model. The results show qualitative agreement with calculations where the filaments are modeled as Hookean springs. The feasibility of the actoclampin model to address long length-scale rotation of Listeria during actin-based motility is addressed.

Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

DTIC Science & Technology

2008-07-29

minimization is performed. It is critical that all other force field parameters (for bonds, angles, charges, and Lennard-Jones interactions) be pre...and tailoring the parameterization accordingly may be critical . For Phase I, the above described procedure was performed manually to obtain dihedral... critical that a reliable approach is available to guide experimental efforts and design. In addition, the automation of force field development will

Operational Art in I Field Force, 1965 to 1967

DTIC Science & Technology

2012-10-17

Approved for Public Release; Distribution is Unlimited Operational Art in I Field Force, 1965 to 1967 A Monograph by MAJ John E. Turner...Monograph 3. DATES COVERED (From - To) JAN 2012 – DEC 2012 4. TITLE AND SUBTITLE Operational Art in I Field Force, 1965-1967 5a. CONTRACT NUMBER...operational art from 1965 through 1967 under the leadership of LTG Stanley Larsen in the II Corps Tactical Zone (II CORPS). This accomplishment is

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Interaction Forces Between Multiple Bodies in a Magnetic Field

NASA Technical Reports Server (NTRS)

Joffe, Benjamin

1996-01-01

Some of the results from experiments to determine the interaction forces between multiple bodies in a magnetic field are presented in this paper. It is shown how the force values and the force directions depend on the configuration of the bodies, their relative positions to each other, and the vector of the primary magnetic field. A number of efficient new automatic loading and assembly machines, as well as manipulators and robots, have been created based on the relationship between bodies and magnetic fields. A few of these patented magnetic devices are presented. The concepts involved open a new way to design universal grippers for robot and other kinds of mechanisms for the manipulation of objects. Some of these concepts can be used for space applications.

Tidal coupling of a Schwarzschild black hole and circularly orbiting moon

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

Fang Hua; Lovelace, Geoffrey

2005-12-15

We describe the possibility of using the laser interferometer space antenna (LISA) 's gravitational-wave observations to study, with high precision, the response of a massive central body (e.g. a black hole or a soliton star) to the tidal gravitational pull of an orbiting, compact, small-mass object (a white dwarf, neutron star, or small-mass black hole). Motivated by this LISA application, we use first-order perturbation theory to study tidal coupling for a special, idealized case: a Schwarzschild black hole of mass M, tidally perturbed by a 'moon' with mass {mu}<>M with orbital angularmore » velocity {omega}. We investigate the details of how the tidal deformation of the hole gives rise to an induced quadrupole moment I{sub ij} in the hole's external gravitational field at large radii, including the vicinity of the moon. In the limit that the moon is static, we find, in Schwarzschild coordinates and Regge-Wheeler gauge, the surprising result that there is no induced quadrupole moment. We show that this conclusion is gauge dependent and that the static, induced quadrupole moment for a black hole is inherently ambiguous, and we contrast this with an earlier result of Suen, which gave, in a very different gauge, a nonzero static induced quadrupole moment with a sign opposite to what one would get for a fluid central body. For the orbiting moon and the central Schwarzschild hole, we find (in agreement with a recent result of Poisson) a time-varying induced quadrupole moment that is proportional to the time derivative of the moon's tidal field, I{sub ij}=(32/45)M{sup 6}E{sub ij} and that therefore is out of phase with the tidal field by a spatial angle {pi}/4 and by a temporal phase shift {pi}/2. This induced quadrupole moment produces a gravitational force on the moon that reduces its orbital energy and angular momentum at the same rate as the moon's tidal field sends energy and angular momentum into the hole's horizon. As a partial analog of a result derived long ago by Hartle for a spinning hole and a static distant companion, we show that the orbiting moon's tidal field induces a tidal bulge on the hole's horizon, and that the rate of change of the horizon shape (i.e. the horizon shear) leads the perturbing tidal field at the horizon by an angle 4M{omega}. We prefer to avoid introducing an ingoing null geodesic, as Hartle did in his definition of the phase shift, because the moon is in the central body's near zone (b<<1/{omega}) and thus should interact with the horizon instantaneously, not causally. We discuss the implications of these results for LISA's future observations of tidal coupling, including the inappropriateness of using the concepts of tidal polarizability and tidal lag or lead angle, for the massive central body, when discussing LISA's observations.« less

Orthodontic intrusion of maxillary incisors: a 3D finite element method study

PubMed Central

Saga, Armando Yukio; Maruo, Hiroshi; Argenta, Marco André; Maruo, Ivan Toshio; Tanaka, Orlando Motohiro

2016-01-01

Objective: In orthodontic treatment, intrusion movement of maxillary incisors is often necessary. Therefore, the objective of this investigation is to evaluate the initial distribution patterns and magnitude of compressive stress in the periodontal ligament (PDL) in a simulation of orthodontic intrusion of maxillary incisors, considering the points of force application. Methods: Anatomic 3D models reconstructed from cone-beam computed tomography scans were used to simulate maxillary incisors intrusion loading. The points of force application selected were: centered between central incisors brackets (LOAD 1); bilaterally between the brackets of central and lateral incisors (LOAD 2); bilaterally distal to the brackets of lateral incisors (LOAD 3); bilaterally 7 mm distal to the center of brackets of lateral incisors (LOAD 4). Results and Conclusions: Stress concentrated at the PDL apex region, irrespective of the point of orthodontic force application. The four load models showed distinct contour plots and compressive stress values over the midsagittal reference line. The contour plots of central and lateral incisors were not similar in the same load model. LOAD 3 resulted in more balanced compressive stress distribution. PMID:27007765

Simplified Relativistic Force Transformation Equation.

ERIC Educational Resources Information Center

Stewart, Benjamin U.

1979-01-01

A simplified relativistic force transformation equation is derived and then used to obtain the equation for the electromagnetic forces on a charged particle, calculate the electromagnetic fields due to a point charge with constant velocity, transform electromagnetic fields in general, derive the Biot-Savart law, and relate it to Coulomb's law.…

Detection of Visual Field Loss in Pituitary Disease: Peripheral Kinetic Versus Central Static

PubMed Central

Rowe, Fiona J.; Cheyne, Christopher P.; García-Fiñana, Marta; Noonan, Carmel P.; Howard, Claire; Smith, Jayne; Adeoye, Joanne

2015-01-01

Abstract Visual field assessment is an important clinical evaluation for eye disease and neurological injury. We evaluated Octopus semi-automated kinetic peripheral perimetry (SKP) and Humphrey static automated central perimetry for detection of neurological visual field loss in patients with pituitary disease. We carried out a prospective cross-sectional diagnostic accuracy study comparing Humphrey central 30-2 SITA threshold programme with a screening protocol for SKP on Octopus perimetry. Humphrey 24-2 data were extracted from 30-2 results. Results were independently graded for presence/absence of field defect plus severity of defect. Fifty patients (100 eyes) were recruited (25 males and 25 females), with mean age of 52.4 years (SD = 15.7). Order of perimeter assessment (Humphrey/Octopus first) and order of eye tested (right/left first) were randomised. The 30-2 programme detected visual field loss in 85%, the 24-2 programme in 80%, and the Octopus combined kinetic/static strategy in 100% of eyes. Peripheral visual field loss was missed by central threshold assessment. Qualitative comparison of type of visual field defect demonstrated a match between Humphrey and Octopus results in 58%, with a match for severity of defect in 50%. Tests duration was 9.34 minutes (SD = 2.02) for Humphrey 30-2 versus 10.79 minutes (SD = 4.06) for Octopus perimetry. Octopus semi-automated kinetic perimetry was found to be superior to central static testing for detection of pituitary disease-related visual field loss. Where reliant on Humphrey central static perimetry, the 30-2 programme is recommended over the 24-2 programme. Where kinetic perimetry is available, this is preferable to central static programmes for increased detection of peripheral visual field loss. PMID:27928344

Use of Argon, Corona, and Landsat imagery to assess 30 years of land resource changes in west-central Senegal

USGS Publications Warehouse

Tappan, G. Gray; Hadj, Amadou; Wood, Eric C.; Lietzow, Ronald W.

2000-01-01

Over the past 35 years, an agricultural area of west-central Senegal has experienced rapid population growth, fast expansion of agricultural lands, a decline in rainfall, and degradation of vegetative and soil resources. Although such changes have not escaped the attention of Senegal's people, its government, and the scientific community the ability to monitor and quantify land resource trends of recent decades has been difficult. Recently available high-resolution satellite photographs from the American Argon and Corona Programs provide coverage of Senegal back to 1963. The photographs make it possible to study and map land resources at the beginning of the Space Age. In this study, we characterize the changes that have occurred in the region from the early 1960s to the mid-1 990s. Early Argon and Corona photographs are used to reconstruct the historical land use and land cover; comparisons are made with assessments from recent Landsat images. Field studies and aerial surveys provide additional insight. The forces of change, driven primarily by population growth and unsustainable agricultural practices, are examined

X-ray and optical emission-line filaments in the cooling flow cluster 2A 0335 + 096

NASA Technical Reports Server (NTRS)

Sarazin, Craig L.; O'Connell, Robert W.; Mcnamara, Brian R.

1992-01-01

We present a new high-resolution X-ray image of the 2A 0335 + 096 cluster of galaxies obtained with the High Resolution Imager (HRI) aboard the ROSAT satellite. The presence of dense gas having a very short cooling time in the central regions confirms its earlier identification as a cooling flow. The X-ray emission from the central regions of the cooling flow shows a great deal of filamentary structure. Using the crude spectral resolution of the HRI, we show that these filaments are the result of excess emission, rather than foreground X-ray absorption. Although there are uncertainties in the pointing, many of the X-ray features in the cooling flow region correspond to features in H-alpha optical line emission. This suggests that the optical emission line gas has resulted directly from the cooling of X-ray-emitting gas. The filament material cannot be in hydrostatic equilibrium, and it is likely that other forces such as rotation, turbulence, and magnetic fields influence the dynamical state of the gas.

Comparison of Centralized-Manual, Centralized-Computerized, and Decentralized-Computerized Order and Management Information Models for the Turkish Air Force Logistics System.

DTIC Science & Technology

1986-09-01

differentiation between the systems. This study will investigate an appropriate Order Processing and Management Information System (OP&MIS) to link base-level...methodology: 1. Reviewed the current order processing and information model of the TUAF Logistics System. (centralized-manual model) 2. Described the...RDS program’s order processing and information system. (centralized-computerized model) 3. Described the order irocessing and information system of

Afghanistan’s Local War: Building Local Defense Forces

DTIC Science & Technology

2010-01-01

Afghanistan’s Local War: Building Local Defense Forces economic and other development conditions. As the Nobel Prize- winning economist Amartya Sen ...strengthen warlords 9 Amartya Sen , Development as Freedom, New York: Anchor Books, 2000, p. 11. Mitigating Risks 77 • weaken central government forces...Taliban Afghanistan, Bonn: Bonn International Center for Conversion, 2002. Sen , Amartya , Development as Freedom, New York: Anchor Books, 2000. Shahrani

Plasmonic Spherical Heterodimers: Reversal of Optical Binding Force Based on the Forced Breaking of Symmetry.

PubMed

Mahdy, M R C; Danesh, Md; Zhang, Tianhang; Ding, Weiqiang; Rivy, Hamim Mahmud; Chowdhury, Ariful Bari; Mehmood, M Q

2018-02-16

The stimulating connection between the reversal of near-field plasmonic binding force and the role of symmetry-breaking has not been investigated comprehensively in the literature. In this work, the symmetry of spherical plasmonic heterodimer-setup is broken forcefully by shining the light from a specific side of the set-up instead of impinging it from the top. We demonstrate that for the forced symmetry-broken spherical heterodimer-configurations: reversal of lateral and longitudinal near-field binding force follow completely distinct mechanisms. Interestingly, the reversal of longitudinal binding force can be easily controlled either by changing the direction of light propagation or by varying their relative orientation. This simple process of controlling binding force may open a novel generic way of optical manipulation even with the heterodimers of other shapes. Though it is commonly believed that the reversal of near-field plasmonic binding force should naturally occur for the presence of bonding and anti-bonding modes or at least for the Fano resonance (and plasmonic forces mostly arise from the surface force), our study based on Lorentz-force dynamics suggests notably opposite proposals for the aforementioned cases. Observations in this article can be very useful for improved sensors, particle clustering and aggregation.

Quantitative modeling of forces in electromagnetic tweezers

NASA Astrophysics Data System (ADS)

Bijamov, Alex; Shubitidze, Fridon; Oliver, Piercen M.; Vezenov, Dmitri V.

2010-11-01

This paper discusses numerical simulations of the magnetic field produced by an electromagnet for generation of forces on superparamagnetic microspheres used in manipulation of single molecules or cells. Single molecule force spectroscopy based on magnetic tweezers can be used in applications that require parallel readout of biopolymer stretching or biomolecular binding. The magnetic tweezers exert forces on the surface-immobilized macromolecule by pulling a magnetic bead attached to the free end of the molecule in the direction of the field gradient. In a typical force spectroscopy experiment, the pulling forces can range between subpiconewton to tens of piconewtons. In order to effectively provide such forces, an understanding of the source of the magnetic field is required as the first step in the design of force spectroscopy systems. In this study, we use a numerical technique, the method of auxiliary sources, to investigate the influence of electromagnet geometry and material parameters of the magnetic core on the magnetic forces pulling the target beads in the area of interest. The close proximity of the area of interest to the magnet body results in deviations from intuitive relations between magnet size and pulling force, as well as in the force decay with distance. We discuss the benefits and drawbacks of various geometric modifications affecting the magnitude and spatial distribution of forces achievable with an electromagnet.