Far-field mission planning for nap-of-the-earth flight

NASA Technical Reports Server (NTRS)

Deutsch, Owen L.; Desai, Mukund; Mcgee, Leonard A.

1987-01-01

In the face of numerically superior hostile forces, deployment of individual vehicles to the right place, at the right time, and the ability to plan missions with less conservatism, will become significant force multipliers. Far-field mission planning is one of the enabling technologies that will facilitate force coordination through management of mission timeline, vehicle survivability and fuel constraints. On-board replanning is required to deal responsively with departures from nominal plan execution that result from imperfect knowledge of and temporal variability in the mission environment. The far-field planning problem is posed as a constrained optimization problem and algorithms and structural organization are proposed for the solution.

Air Force Intelligence Officer Targeteers: A Discussion on Specialization

DTIC Science & Technology

2011-06-10

significant force management problems for several reasons ( Galway et al. 2005, 48). The first reason was attributed to having no dedicated career field...manager to coordinate joint command and major command (MAJCOM) personnel requirements ( Galway et al. 2005, 51). Lack of a full time career field...intelligence work was required ( Galway et al. 2005, 48). RAND also noted that a tenuous balance existed between acquiring breadth and depth as a company

Vibrational spectra for uric acid and its D- and 15N-substituted analogues. Assignments for its normal modes from ab initio 3-21G force field.

NASA Astrophysics Data System (ADS)

Majoube, M.; Vergoten, G.

1993-03-01

FTR, Raman, FTIR spectra are obtained for polycrystalline uric acid and seven of its D-and 15N-substituted analogues. Assignments are given from a normal coordinate analysis carried out using a 3-21G ab initio force field. These are discussed by considering observed and calculated frequencies and D- and 15N-isotopic shifts.

Isothermal magnetostatic atmospheres. II - Similarity solutions with current proportional to the magnetic potential cubed

NASA Technical Reports Server (NTRS)

Webb, G. M.

1988-01-01

The paper presents a family of isothermal magnetostatic atmospheres with one ignorable coordinate corresponding to a uniform gravitational field in a plane geometry. The distributed current in the model J is directed along the x-axis, where x is the horizontal ignorable coordinate. The current J is taken to be proportional to the cube of the magnetostatic potential A and falls off exponentially with distance vertical to the base with an e-folding distance equal to the gravitational scale height. A range of similarity solution examples are displayed depending on the values of the similarity parameters. Each similarity parameter corresponds to a symmetry of the underlying nonlinear elliptic equation for A. The similarity parameters also determine the source currents for the potential field solution of the family. The solutions show the interplay between the gravitational force, the J & B force (B, magnetic field induction) and the gas pressure gradient.

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

Vibrational quasi-degenerate perturbation theory with optimized coordinates: applications to ethylene and trans-1,3-butadiene.

PubMed

Yagi, Kiyoshi; Otaki, Hiroki

2014-02-28

A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O-H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λpq = ∑s|ps - qs|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm(-1), respectively.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS

NASA Astrophysics Data System (ADS)

Nakamura, Takenobu; Kawamoto, Shuhei; Shinoda, Wataru

2015-05-01

An accurate and efficient algorithm for calculating the 3D pressure field has been developed and implemented in the open-source molecular dynamics package, LAMMPS. Additionally, an algorithm to compute the pressure profile along the radial direction in spherical coordinates has also been implemented. The latter is particularly useful for systems showing a spherical symmetry such as micelles and vesicles. These methods yield precise pressure fields based on the Irving-Kirkwood contour integration and are particularly useful for biomolecular force fields. The present methods are applied to several systems including a buckled membrane and a vesicle.

A numerical study of natural convection in a vertical annulus filled with gallium in the presence of magnetic field

NASA Astrophysics Data System (ADS)

Afrand, Masoud; Toghraie, Davood; Karimipour, Arash; Wongwises, Somchai

2017-05-01

Presets work aims to investigate the natural convection inside a cylindrical annulus mold containing molten gallium under a horizontal magnetic field in three-dimensional coordinates. The modeling system is a vertical cylindrical annulus which is made by two co-axial cylinders of internal and external radii. The internal and external walls are maintained isothermal but in different temperatures. The upper and lower sides of annulus are also considered adiabatic while it is filled by an electrical conducting fluid. Three dimensional cylindrical coordinates as (r , θ , z) are used to respond the velocity components as (u , v , w) . The governing equations are steady, laminar and Newtonian using the Boussinesq approximation. Equations are nonlinear and they must be corresponded by applying the finite volume approach; so that the hybrid-scheme is applied to discretize equations. The results imply that magnetic field existence leads to generate the Lorentz force in opposite direction of the buoyancy forces. Moreover the Lorentz force and its corresponded electric field are more significant in both Hartmann layer and Roberts layer, respectively. The strong magnetic field is required to achieve better quality products in the casting process of a liquid metal with a higher Prandtl number.

Quantum Chemical Topology: Knowledgeable atoms in peptides

NASA Astrophysics Data System (ADS)

Popelier, Paul L. A.

2012-06-01

The need to improve atomistic biomolecular force fields remains acute. Fortunately, the abundance of contemporary computing power enables an overhaul of the architecture of current force fields, which typically base their electrostatics on fixed atomic partial charges. We discuss the principles behind the electrostatics of a more realistic force field under construction, called QCTFF. At the heart of QCTFF lies the so-called topological atom, which is a malleable box, whose shape and electrostatics changes in response to a changing environment. This response is captured by a machine learning method called Kriging. Kriging directly predicts each multipole moment of a given atom (i.e. the output) from the coordinates of the nuclei surrounding this atom (i.e. the input). This procedure yields accurate interatomic electrostatic energies, which form the basis for future-proof progress in force field design.

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

PubMed Central

Thürer, Benjamin; Focke, Anne; Stein, Thorsten

2015-01-01

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

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.

Comparison of radiated noise from shrouded and unshrouded propellers

NASA Technical Reports Server (NTRS)

Eversman, Walter

1992-01-01

The ducted propeller in a free field is modeled using the finite element method. The generation, propagation, and radiation of sound from a ducted fan is described by the convened wave equation with volumetric body forces. Body forces are used to introduce the blade loading for rotating blades and stationary exit guide vanes. For an axisymmetric nacelle or shroud, the problem is formulated in cylindrical coordinates. For a specified angular harmonic, the angular coordinate is eliminated, resulting in a two-dimensional representation. A finite element discretization based on nine-node quadratic isoparametric elements is used.

Nonlinear chiral plasma transport in rotating coordinates

NASA Astrophysics Data System (ADS)

Dayi, Ömer F.; Kilinçarslan, Eda

2017-08-01

The nonlinear transport features of inhomogeneous chiral plasma in the presence of electromagnetic fields, in rotating coordinates are studied within the relaxation time approach. The chiral distribution functions up to second order in the electric field in rotating coordinates and the derivatives of chemical potentials are established by solving the Boltzmann transport equation. First, the vector and axial current densities in the weakly ionized chiral plasma for vanishing magnetic field are calculated. They involve the rotational analogues of the Hall effect as well as several new terms arising from the Coriolis and fictitious centrifugal forces. Then in the short relaxation time regime the angular velocity and electromagnetic fields are treated as perturbations. The current densities are obtained by retaining the terms up to second order in perturbations. The time evolution equations of the inhomogeneous chemical potentials are derived by demanding that collisions conserve the particle number densities.

Coordination and Data Management of the International Arctic Buoy Programme (IABP)

DTIC Science & Technology

2002-09-30

for forcing, validation and assimilation into numerical climate models , and for forecasting weather and ice conditions. TRANSITIONS Using IABP ...Coordination and Data Management of the International Arctic Buoy Programme ( IABP ) Ignatius G. Rigor 1013 NE 40th Street Polar Science Center...analyzed geophysical fields. APPROACH The IABP is a collaboration between 25 different institutions from 8 different countries, which work together

Characteristic Boundary Conditions for ARO-1

DTIC Science & Technology

1983-05-01

I As shown in Fig. 3, the point designated II is the interior point that was used to define the barred coordinate system , evaluated at time t=. All...L. Jacocks Calspan Field Services, Inc. May 1983 Final Report for Period October 1981 - September 1982 r Approved for public release; destribut ...on unlimited I ARNOLD ENGINEERING DEVELOPMENT CENTER ARNOLD AIR FORCE STATION, TENNESSEE AIR FORCE SYSTEMS COMMAND UNITED STATES AIR FORCE N O T I

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

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

Yagi, Kiyoshi, E-mail: kiyoshi.yagi@riken.jp; Otaki, Hiroki

A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O–H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λ{sub pq} = ∑{sub s}|p{sub s} − q{sub s}|). Itmore » is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm{sup −1}, respectively.« less

Mishap Investigation Team (MIT) - Barksdale AFB, Louisiana

NASA Technical Reports Server (NTRS)

Stepaniak, Philip

2005-01-01

The Shuttle Program is organized to support a Shuttle mishap using the resources of the MIT. The afternoon of Feb. 1, 2003, the MIT deployed to Barksdale AFB. This location became the investigative center and interim storage location for crewmembers received from the Lufkin Disaster Field Office (DFO). Working under the leadership of the MIT Lead, the medical team executed a short-term plan that included search, recovery, and identification including coordination with the Armed Forces Institute of Pathology Temporary operations was set up at Barksdale Air Force Base for two weeks. During this time, coordination with the DFO field recovery teams, AFIP personnel, and the crew surgeons was on going. In addition, the crewmember families and NASA management were updated daily. The medical team also dealt with public reports and questions concerning biological and chemical hazards, which were coordinated with SPACEHAB, Inc., Kennedy Space Center (KSC) Medical Operations and the Johnson Space Center (JSC) Space Medicine office. After operations at Barksdale were concluded the medical team transitioned back to Houston and a long-term search, recovery and identification plan was developed.

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.

Ponderomotive forces in electrodynamics of moving media: The Minkowski and Abraham approaches

NASA Astrophysics Data System (ADS)

Nesterenko, V. V.; Nesterenko, A. V.

2016-09-01

In the general setting of the problem, the explicit compact formulae are derived for the ponderomotive forces in the macroscopic electrodynamics of moving media in the Minkowski and Abraham approaches. Taking account of the Minkowski constitutive relations and making use of a special representation for the Abraham energy-momentum tensor enable one to obtain a compact expression for the Abraham force in the case of arbitrary dependence of the medium velocity on spatial coordinates and the time and for nonstationary external electromagnetic field. We term the difference between the ponderomotive forces in the Abraham and Minkowski approaches as the Abraham force not only under consideration of media at rest but also in the case of moving media. The Lorentz force is found which is exerted by external electromagnetic field on the conduction current in a medium, the covariant Ohm law, and the constitutive Minkowski relations being taken into account. The physical argumentation is traced for the definition of the 4-vector of the ponderomotive force as the 4-divergence of the energy-momentum tensor of electromagnetic field in a medium.

Bridging the Technology Valley of Death in Joint Medical Development

DTIC Science & Technology

2015-11-01

Force lieutenant colonel, is the Air Force Medical Support Agency Advanced Development Liaison Field Engineer in Falls Church, Virginia. Prusaczyk is...Awareness, communication and coordination may be mini - mal among Service S&T and AD programs. Joint Transition Planning Process A Joint Transition...Human Proof of Phase III NDA/BLA ling Approval, Launch Concept*** Launch Review Program Initiation Materiel Technology Engineering & Production

Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid

NASA Astrophysics Data System (ADS)

Kausteklis, Jonas; Aleksa, Valdemaras; Iramain, Maximiliano A.; Brandán, Silvia Antonia

2018-07-01

The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid phase and its available FT-IR spectrum. For the three most stable conformers found in the potential energy surface and their 1-butyl-3-methylimidazolium [BMIm] cation, the atomic charges, molecular electrostatic potentials, stabilization energies, bond orders and topological properties were computed by using NBO and AIM calculations and the hybrid B3LYP level of theory with the 6-31G* and 6-311++G** basis sets. The force fields, force constants and complete vibrational assignments were also reported for those species by using their internal coordinates and the scaled quantum mechanical force field (SQMFF) approach. The dimeric species of [BMIm][NO3] were also considered because their presence could probably explain the most intense bands observed at 1344 and 1042 cm-1 in both experimental FT-IR and FT-Raman spectra, respectively. The geometrical parameters suggest monodentate cation-anion coordination while the studies by charges, NBO and AIM calculations support bidentate coordinations between those two species. Additionally several quantum chemical descriptors were also calculated in order to interpret various molecular properties such as electronic structure, reactivity of those species and predict their gas phase behaviours.

32 CFR 813.3 - Responsibilities.

Code of Federal Regulations, 2011 CFR

2011-07-01

..., bomb damage assessment, collateral intelligence, training, historical, public affairs, and other needs. (3) Sets combat training standards and develops programs for all Air Force COMCAM personnel (includes both formal classroom and field readiness training). (4) Coordinates and meets COMCAM needs in war...

Interpolation schemes for peptide rearrangements.

PubMed

Bauer, Marianne S; Strodel, Birgit; Fejer, Szilard N; Koslover, Elena F; Wales, David J

2010-02-07

A variety of methods (in total seven) comprising different combinations of internal and Cartesian coordinates are tested for interpolation and alignment in connection attempts for polypeptide rearrangements. We consider Cartesian coordinates, the internal coordinates used in CHARMM, and natural internal coordinates, each of which has been interfaced to the OPTIM code and compared with the corresponding results for united-atom force fields. We show that aligning the methylene hydrogens to preserve the sign of a local dihedral angle, rather than minimizing a distance metric, provides significant improvements with respect to connection times and failures. We also demonstrate the superiority of natural coordinate methods in conjunction with internal alignment. Checking the potential energy of the interpolated structures can act as a criterion for the choice of the interpolation coordinate system, which reduces failures and connection times significantly.

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.

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

Sorin Zaharia; C.Z. Cheng

In this paper, we study whether the magnetic field of the T96 empirical model can be in force balance with an isotropic plasma pressure distribution. Using the field of T96, we obtain values for the pressure P by solving a Poisson-type equation {del}{sup 2}P = {del} {center_dot} (J x B) in the equatorial plane, and 1-D profiles on the Sun-Earth axis by integrating {del}P = J x B. We work in a flux coordinate system in which the magnetic field is expressed in terms of Euler potentials. Our results lead to the conclusion that the T96 model field cannot bemore » in equilibrium with an isotropic pressure. We also analyze in detail the computation of Birkeland currents using the Vasyliunas relation and the T96 field, which yields unphysical results, again indicating the lack of force balance in the empirical model. The underlying reason for the force imbalance is likely the fact that the derivatives of the least-square fitted model B are not accurate predictions of the actual magnetospheric field derivatives. Finally, we discuss a possible solution to the problem of lack of force balance in empirical field models.« less

Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

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

Soloviov, Maksym; Meuwly, Markus, E-mail: m.meuwly@unibas.ch

2015-09-14

Multidimensional potential energy surfaces based on reproducing kernel-interpolation are employed to explore the energetics and dynamics of free and bound nitric oxide in myoglobin (Mb). Combining a force field description for the majority of degrees of freedom and the higher-accuracy representation for the NO ligand and the Fe out-of-plane motion allows for a simulation approach akin to a mixed quantum mechanics/molecular mechanics treatment. However, the kernel-representation can be evaluated at conventional force-field speed. With the explicit inclusion of the Fe-out-of-plane (Fe-oop) coordinate, the dynamics and structural equilibrium after photodissociation of the ligand are correctly described compared to experiment. Experimentally, themore » Fe-oop coordinate plays an important role for the ligand dynamics. This is also found here where the isomerization dynamics between the Fe–ON and Fe–NO state is significantly affected whether or not this co-ordinate is explicitly included. Although the Fe–ON conformation is metastable when considering only the bound {sup 2}A state, it may disappear once the {sup 4}A state is included. This explains the absence of the Fe–ON state in previous experimental investigations of MbNO.« less

Structure and lifetimes in ionic liquids and their mixtures.

PubMed

Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

2018-01-01

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report radial distribution functions, their number integrals, and various time-correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion-ion coordination numbers whereas the water-ion and water-water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

Dynamics of ions in a water drop using the AMOEBA polarizable force field

NASA Astrophysics Data System (ADS)

Thaunay, Florian; Ohanessian, Gilles; Clavaguéra, Carine

2017-03-01

Various ions carrying a charge from -2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

Magnetohydrodynamics of atmospheric transients. IV - Nonplane two-dimensional analyses of energy conversion and magnetic field evolution. [during corona following solar flare

NASA Technical Reports Server (NTRS)

Wu, S. T.; Nakagawa, Y.; Han, S. M.; Dryer, M.

1982-01-01

The evolution of the magnetic field and the manner of conversion of thermal energy into different forms in the corona following a solar flare are investigated by means of a nonplane magnetohydrodynamic (MHD) analysis. All three components of magnetic field and velocity are treated in a physically self-consistent manner, with all physical variables as functions of time (t) and two spatial coordinates (r, theta). The difference arising from the initial magnetic field, either twisted (force-free) or non-twisted (potential), is demonstrated. Consideration is given to two initial field topologies (open vs. closed). The results demonstrate that the conversion of magnetic energy is faster for the case of the initially twisted (force-free) field than for the initially untwisted (potential) field. In addition, the twisted field is found to produce a complex structure of the density enhancements.

A comparative study of dynamically expanding force-free, constant-alpha magnetic configurations with applications to magnetic clouds

NASA Technical Reports Server (NTRS)

Farrugia, C. J.; Burlaga, L. F.; Osherovich, V. A.; Lepping, R. P.

1992-01-01

We contrast two different solutions of the constant alpha, force-free MHD equation, both of which have been suggested as models for magnetic clouds: a solution in cylindrical coordinates and one in spherical coordinates. In line with the observation that magnetic clouds expand, we generalize these static models and construct their expanding counterparts. We find that expansion introduces in both cases a large asymmetry in the field strength signature which is in the same sense as that seen the the data, i.e. towards the leading edge of the cloud. We then do a least squares fit of the respective models to one-spacecraft data on a magnetic cloud. We find that the fitting routine converges in both cases. However, while purely formally we cannot distinguish between the two models using data from one spacecraft, the field components in the 'spherical' model have features not compatible with data on magnetic clouds.

Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.

PubMed

Arnautova, Yelena A; Abagyan, Ruben A; Totrov, Maxim

2011-02-01

We report the development of internal coordinate mechanics force field (ICMFF), new force field parameterized using a combination of experimental data for crystals of small molecules and quantum mechanics calculations. The main features of ICMFF include: (a) parameterization for the dielectric constant relevant to the condensed state (ε = 2) instead of vacuum, (b) an improved description of hydrogen-bond interactions using duplicate sets of van der Waals parameters for heavy atom-hydrogen interactions, and (c) improved backbone covalent geometry and energetics achieved using novel backbone torsional potentials and inclusion of the bond angles at the C(α) atoms into the internal variable set. The performance of ICMFF was evaluated through loop modeling simulations for 4-13 residue loops. ICMFF was combined with a solvent-accessible surface area solvation model optimized using a large set of loop decoys. Conformational sampling was carried out using the biased probability Monte Carlo method. Average/median backbone root-mean-square deviations of the lowest energy conformations from the native structures were 0.25/0.21 Å for four residues loops, 0.84/0.46 Å for eight residue loops, and 1.16/0.73 Å for 12 residue loops. To our knowledge, these results are significantly better than or comparable with those reported to date for any loop modeling method that does not take crystal packing into account. Moreover, the accuracy of our method is on par with the best previously reported results obtained considering the crystal environment. We attribute this success to the high accuracy of the new ICM force field achieved by meticulous parameterization, to the optimized solvent model, and the efficiency of the search method. © 2010 Wiley-Liss, Inc.

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

PubMed Central

2014-01-01

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

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

Solutions of the Helmholtz equation with boundary conditions for force-free magnetic fields

NASA Technical Reports Server (NTRS)

Rasband, S. N.; Turner, L.

1981-01-01

It is shown that the solution, with one ignorable coordinate, for the Taylor minimum energy state (resulting in a force-free magnetic field) in either a straight cylindrical or a toroidal geometry with arbitrary cross section can be reduced to the solution of either an inhomogeneous Helmholtz equation or a Grad-Shafranov equation with simple boundary conditions. Standard Green's function theory is, therefore, applicable. Detailed solutions are presented for the Taylor state in toroidal and cylindrical domains having a rectangular cross section. The focus is on solutions corresponding to the continuous eigenvalue spectra. Singular behavior at 90 deg corners is explored in detail.

GneimoSim: A Modular Internal Coordinates Molecular Dynamics Simulation Package

PubMed Central

Larsen, Adrien B.; Wagner, Jeffrey R.; Kandel, Saugat; Salomon-Ferrer, Romelia; Vaidehi, Nagarajan; Jain, Abhinandan

2014-01-01

The Generalized Newton Euler Inverse Mass Operator (GNEIMO) method is an advanced method for internal coordinates molecular dynamics (ICMD). GNEIMO includes several theoretical and algorithmic advancements that address longstanding challenges with ICMD simulations. In this paper we describe the GneimoSim ICMD software package that implements the GNEIMO method. We believe that GneimoSim is the first software package to include advanced features such as the equipartition principle derived for internal coordinates, and a method for including the Fixman potential to eliminate systematic statistical biases introduced by the use of hard constraints. Moreover, by design, GneimoSim is extensible and can be easily interfaced with third party force field packages for ICMD simulations. Currently, GneimoSim includes interfaces to LAMMPS, OpenMM, Rosetta force field calculation packages. The availability of a comprehensive Python interface to the underlying C++ classes and their methods provides a powerful and versatile mechanism for users to develop simulation scripts to configure the simulation and control the simulation flow. GneimoSim has been used extensively for studying the dynamics of protein structures, refinement of protein homology models, and for simulating large scale protein conformational changes with enhanced sampling methods. GneimoSim is not limited to proteins and can also be used for the simulation of polymeric materials. PMID:25263538

GneimoSim: a modular internal coordinates molecular dynamics simulation package.

PubMed

Larsen, Adrien B; Wagner, Jeffrey R; Kandel, Saugat; Salomon-Ferrer, Romelia; Vaidehi, Nagarajan; Jain, Abhinandan

2014-12-05

The generalized Newton-Euler inverse mass operator (GNEIMO) method is an advanced method for internal coordinates molecular dynamics (ICMD). GNEIMO includes several theoretical and algorithmic advancements that address longstanding challenges with ICMD simulations. In this article, we describe the GneimoSim ICMD software package that implements the GNEIMO method. We believe that GneimoSim is the first software package to include advanced features such as the equipartition principle derived for internal coordinates, and a method for including the Fixman potential to eliminate systematic statistical biases introduced by the use of hard constraints. Moreover, by design, GneimoSim is extensible and can be easily interfaced with third party force field packages for ICMD simulations. Currently, GneimoSim includes interfaces to LAMMPS, OpenMM, and Rosetta force field calculation packages. The availability of a comprehensive Python interface to the underlying C++ classes and their methods provides a powerful and versatile mechanism for users to develop simulation scripts to configure the simulation and control the simulation flow. GneimoSim has been used extensively for studying the dynamics of protein structures, refinement of protein homology models, and for simulating large scale protein conformational changes with enhanced sampling methods. GneimoSim is not limited to proteins and can also be used for the simulation of polymeric materials. © 2014 Wiley Periodicals, Inc.

Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase

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

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

2012-05-09

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

Sensitivity of the Carolina Coastal Ocean Circulation to Open Boundary and Atmospheric Forcing

NASA Astrophysics Data System (ADS)

Liu, X.; Xie, L.; Pietrafesa, L.

2003-12-01

The ocean circulation on the continental shelf off the Carolina coast is characterized by a complex flow regime and temporal variability, which is influenced by atmospheric forcing, the Gulf Stream system, complex coastline and bathymetry, river discharge and tidal forcing. In this study, a triple-nested, HYbrid Coordinate Ocean Model (HYCOM) is used to simulate the coastal ocean circulation on the continental shelf off the Carolina coast and its interactions with the offshore large-scale ocean circulation system. The horizontal mesh size in the innermost domain was set to 1 km, whereas the outermost domain coincides with the near real-time 1/12­’ Atlantic HYCOM Nowcast/Forecast System operated at the Naval Research Laboratory. The intermediate domain uses a mesh size of 3 km. Atmospheric forcing fields for the Carolina coastal region are derived from the NOAA operational ETA model, the ECMWF reanalysis fields and NCEP/NCAR reanalysis fields. These forcing fields are derived at 0.8›¦, 1.125›¦ and 1.875›¦ resolutions, and at intervals of 6 hour, daily and monthly. The sensitivity of the model results to the spatial and temporal resolution of the atmospheric forcing fields is analyzed. To study the dependence of the model sensitivity on the model grid size, single-window simulations at resolutions of 1km, 3km and 9km are carried out using the same forcing fields that were applied to the nested system. Comparisons between the nested and the single domain simulation results will be presented.

Complexation Enhancement Drives Water-to-Oil Ion Transport: A Simulation Study

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

Qiao, Baofu; Ferru, Geoffroy; Ellis, Ross J.

We address the structures and energetics of ion solvation in aqueous and organic solutions to understand liquid-liquid ion transport. Atomistic molecular dynamics (MD) simulations with polarizable force field are performed to study the coordination transformations driving lanthanide (Ln(III)) and nitrate ion transport between aqueous and an alkylamide-oil solution. An enhancement of the coordination behavior in the organic phase is achieved in contrast with the aqueous solution. In particular, the coordination number of Ce3+ increases from 8.9 in the aqueous to 9.9 in the organic solutions (from 8 in the aqueous to 8.8 in the organic systems for Yb3+). Moreover, themore » local coordination environ ment changes dramatically. Potential of mean force calculations show that the Ln(III)-ligand coordination interaction strengths follow the order of Ln(III-)nitrate> Ln(III)-water>Ln(III)-DMDBTDMA. They increase 2-fold in the lipophilic environment in comparison to the aqueous phase, and we attribute this to the shedding of the outer solvation shell. Our findings highlight the importance of outer sphere interactions on the competitive solvation energetics that cause ions to migrate between immiscible phases; an essential ingredient for advancing important applications such as rare earth metal separations. Some open questions in simulating the coordination behavior of heavy metals are also addressed.« less

Circular Conditional Autoregressive Modeling of Vector Fields.

PubMed

Modlin, Danny; Fuentes, Montse; Reich, Brian

2012-02-01

As hurricanes approach landfall, there are several hazards for which coastal populations must be prepared. Damaging winds, torrential rains, and tornadoes play havoc with both the coast and inland areas; but, the biggest seaside menace to life and property is the storm surge. Wind fields are used as the primary forcing for the numerical forecasts of the coastal ocean response to hurricane force winds, such as the height of the storm surge and the degree of coastal flooding. Unfortunately, developments in deterministic modeling of these forcings have been hindered by computational expenses. In this paper, we present a multivariate spatial model for vector fields, that we apply to hurricane winds. We parameterize the wind vector at each site in polar coordinates and specify a circular conditional autoregressive (CCAR) model for the vector direction, and a spatial CAR model for speed. We apply our framework for vector fields to hurricane surface wind fields for Hurricane Floyd of 1999 and compare our CCAR model to prior methods that decompose wind speed and direction into its N-S and W-E cardinal components.

Circular Conditional Autoregressive Modeling of Vector Fields*

PubMed Central

Modlin, Danny; Fuentes, Montse; Reich, Brian

2013-01-01

As hurricanes approach landfall, there are several hazards for which coastal populations must be prepared. Damaging winds, torrential rains, and tornadoes play havoc with both the coast and inland areas; but, the biggest seaside menace to life and property is the storm surge. Wind fields are used as the primary forcing for the numerical forecasts of the coastal ocean response to hurricane force winds, such as the height of the storm surge and the degree of coastal flooding. Unfortunately, developments in deterministic modeling of these forcings have been hindered by computational expenses. In this paper, we present a multivariate spatial model for vector fields, that we apply to hurricane winds. We parameterize the wind vector at each site in polar coordinates and specify a circular conditional autoregressive (CCAR) model for the vector direction, and a spatial CAR model for speed. We apply our framework for vector fields to hurricane surface wind fields for Hurricane Floyd of 1999 and compare our CCAR model to prior methods that decompose wind speed and direction into its N-S and W-E cardinal components. PMID:24353452

Electric Current Filamentation Induced by 3D Plasma Flows in the Solar Corona

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

Nickeler, Dieter H.; Karlický, Marian; Kraus, Michaela

Many magnetic structures in the solar atmosphere evolve rather slowly, so they can be assumed as (quasi-)static or (quasi-)stationary and represented via magnetohydrostatic (MHS) or stationary magnetohydrodynamic (MHD) equilibria, respectively. While exact 3D solutions would be desired, they are extremely difficult to find in stationary MHD. We construct solutions with magnetic and flow vector fields that have three components depending on all three coordinates. We show that the noncanonical transformation method produces quasi-3D solutions of stationary MHD by mapping 2D or 2.5D MHS equilibria to corresponding stationary MHD states, that is, states that display the same field-line structure as themore » original MHS equilibria. These stationary MHD states exist on magnetic flux surfaces of the original 2D MHS states. Although the flux surfaces and therefore also the equilibria have a 2D character, these stationary MHD states depend on all three coordinates and display highly complex currents. The existence of geometrically complex 3D currents within symmetric field-line structures provides the basis for efficient dissipation of the magnetic energy in the solar corona by ohmic heating. We also discuss the possibility of maintaining an important subset of nonlinear MHS states, namely force-free fields, by stationary flows. We find that force-free fields with nonlinear flows only arise under severe restrictions of the field-line geometry and of the magnetic flux density distribution.« less

Structural study of Na2O-B2O3-SiO2 glasses from molecular simulations using a polarizable force field.

PubMed

Pacaud, Fabien; Delaye, Jean-Marc; Charpentier, Thibault; Cormier, Laurent; Salanne, Mathieu

2017-10-28

Sodium borosilicate glasses Na 2 O-B 2 O 3 -SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV ) and triangular BO 3 (B III ). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature.

Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

NASA Astrophysics Data System (ADS)

Ylikantola, A.; Linnanto, J.; Knuutinen, J.; Oravilahti, A.; Toivakka, M.

2013-07-01

The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree-Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate polymers influence the interactions between the calcite surface and the polymer. The force field applied, and also water molecules, were found to have an impact on all systems studied. Ab initio Hartree-Fock calculations indicated that there are two types of coordination between sodium atoms and carboxylate groups of the sodium polyacrylate polymer, inter- and intra-carboxylate group coordination. In addition, ab initio Hartree-Fock calculations of the structure of the sodium polyacrylate polymer produced important information regarding interactions between the polymers and carboxylated styrene-butadiene latex particles.

Parametrization of a force field for metals complexed to biomacromolecules: applications to Fe(II), Cu(II) and Pb(II)

NASA Astrophysics Data System (ADS)

David, Laurent; Amara, Patricia; Field, Martin J.; Major, François

2002-08-01

Although techniques for the simulation of biomolecules, such as proteins and RNAs, have greatly advanced in the last decade, modeling complexes of biomolecules with metal ions remains problematic. Precise calculations can be done with quantum mechanical methods but these are prohibitive for systems the size of macromolecules. More qualitative modeling can be done with molecular mechanical potentials but the parametrization of force fields for metals is often difficult, particularly if the bonding between the metal and the groups in its coordination shell has significant covalent character. In this paper we present a method for deriving bond and bond-angle parameters for metal complexes from experimental bond and bond-angle distributions obtained from the Cambridge Structural Database. In conjunction with this method, we also introduce a non-standard energy term of gaussian form that allows us to obtain a stable description of the coordination about a metal center during a simulation. The method was evaluated on Fe(II)-porphyrin complexes, on simple Cu(II) ion complexes and a number of complexes of the Pb(II) ion.

The evaluation and validation of copper (II) force field parameters of the Auxiliary Activity family 9 enzymes

NASA Astrophysics Data System (ADS)

Moses, Vuyani; Tastan Bishop, Özlem; Lobb, Kevin A.

2017-06-01

The Auxiliary Activity family 9 (AA9) proteins are Cu2+ coordinating enzymes which are crucial for the early stages of cellulose degradation. In this study, the force field parameters for copper-containing bonds in the Type 1 AA9 protein active site were established and used in a molecular dynamics simulation on a solvated, neutralized system containing an AA9 protein, Cu2+ and a β-cellulose surface. The copper to cellulose interaction was evident during the dynamics, which could also be accelerated by the use of high Cusbnd O van der Waals parameters. The interaction of AA9, Cu2+ and cellulose is described in detail.

Connection forces in deformable multibody dynamics

NASA Technical Reports Server (NTRS)

Shabana, A. A.; Chang, C. W.

1989-01-01

In the dynamic formulation of holonomic and nonholonomic systems based on D'Alembert-Lagrange equation, the forces of constraints are maintained in the dynamic equations by introducing auxiliary variables, called Lagrange multipliers. This approach introduces a set of generalized reaction forces associated with the system generalized coordinates. Different sets of variables can be used as generalized coordinates and accordingly, the generalized reactions associated with these generalized coordinates may not be the actual reaction forces at the joints. In rigid body dynamics, the generalized reaction forces and the actual reaction forces at the joints represent equipollent systems of forces since they produce the same total forces and moments at and about any point on the rigid body. This is not, however, the case in deformable body analyses wherein the generalized reaction forces depend on the system generalized reference and elastic coordinates. In this paper, a method for determining the actual reaction forces at the joints from the generalized reaction forces in deformable multibody systems is presented.

Analytic Solution of the Problem of Additive Formation of an Inhomogeneous Elastic Spherical Body in an Arbitrary Nonstationary Central Force Field

NASA Astrophysics Data System (ADS)

Parshin, D. A.

2017-09-01

We study the processes of additive formation of spherically shaped rigid bodies due to the uniform accretion of additional matter to their surface in an arbitrary centrally symmetric force field. A special case of such a field can be the gravitational or electrostatic force field. We consider the elastic deformation of the formed body. The body is assumed to be isotropic with elasticmoduli arbitrarily varying along the radial coordinate.We assume that arbitrary initial circular stresses can arise in the additional material added to the body in the process of its formation. In the framework of linear mechanics of growing bodies, the mathematical model of the processes under study is constructed in the quasistatic approximation. The boundary value problems describing the development of stress-strain state of the object under study before the beginning of the process and during the entire process of its formation are posed. The closed analytic solutions of the posed problems are constructed by quadratures for some general types of material inhomogeneity. Important typical characteristics of the mechanical behavior of spherical bodies additively formed in the central force field are revealed. These characteristics substantially distinguish such bodies from the already completely composed bodies similar in dimensions and properties which are placed in the force field and are described by problems of mechanics of deformable solids in the classical statement disregarding the mechanical aspects of additive processes.

Sliding mode control of electromagnetic tethered satellite formation

NASA Astrophysics Data System (ADS)

Hallaj, Mohammad Amin Alandi; Assadian, Nima

2016-08-01

This paper investigates the control of tethered satellite formation actuated by electromagnetic dipoles and reaction wheels using the robust sliding mode control technique. Generating electromagnetic forces and moments by electric current coils provides an attractive control actuation alternative for tethered satellite system due to the advantages of no propellant consumption and no obligatory rotational motion. Based on a dumbbell model of tethered satellite in which the flexibility and mass of the tether is neglected, the equations of motion in Cartesian coordinate are derived. In this model, the J2 perturbation is taken into account. The far-field and mid-field models of electromagnetic forces and moments of two satellites on each other and the effect of the Earth's magnetic field are presented. A robust sliding mode controller is designed for precise trajectory tracking purposes and to deal with the electromagnetic force and moment uncertainties and external disturbances due to the Earth's gravitational and magnetic fields inaccuracy. Numerical simulation results are presented to validate the effectiveness of the developed controller and its superiority over the linear controller.

Medical Response, Search and Recovery during the Space Shuttle Columbia Accident Investigation

NASA Technical Reports Server (NTRS)

Stepaniak, Philip C.

2010-01-01

On February 1, 2003, the Space Shuttle Columbia broke apart during atmospheric re-entry on mission STS-107. After an event such as this, with high visibility and international interest, the operational challenge of recovering the crewmembers could not be underestimated. The Space Shuttle Program is organized to respond to a vehicle mishap using the resources of the Mishap Investigation Team (MIT). On the afternoon of Feb. 1, 2003, the MIT deployed to Barksdale Air Force Base (AFB), Louisiana. This location became the investigative center and interim storage location for crewmembers received from the Lufkin, Texas Disaster Field Office (DFO). The Lufkin DFO served as the primary area for all operations, including staging assets and deploying field teams for search, recovery and security of crewmember remains. More than 2,000 people from numerous organizations were involved with the recovery of the crew. All seven crewmembers of STS-107 were recovered and ceremonial last rights were administered. Astronaut and military personnel escorted the crew with honor to the MIT at Barksdale AFB, Louisiana. At Barksdale AFB a temporary morgue was established in an aircraft hangar and operated for approximately two weeks during which time coordination with the DFO field recovery teams, Armed Forces Institute of Pathology (AFIP) medical personnel, and the crew surgeons was on going. Families of crewmembers and NASA management were notified daily of the current findings. Working under the leadership of the MIT Lead, the medical team developed and executed a short-term plan to identify and relocate the crew with a military honor guard and protocol to the medical examiner at the Armed Forces Port Mortuary, Dover AFB, Delaware. After operations at Barksdale AFB were concluded the medical team transitioned back to Houston and a long-term plan was developed and implemented which involved the Air Force Mortuary Affairs at Randolph AFB, Texas. This plan was coordinated with search teams in the field, Barksdale AFB Mortuary Affairs, KSC security, AFIP, and the crew surgeons at JSC.

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

PubMed Central

Thürer, Benjamin; Stein, Thorsten

2017-01-01

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

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

PubMed

Stockinger, Christian; Thürer, Benjamin; Stein, Thorsten

2017-01-01

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

Vertical Wave Coupling associated with Stratospheric Sudden Warming Events analyzed in an Isentropic-Coordinate NWP Model.

NASA Astrophysics Data System (ADS)

Bleck, R.; Sun, S.; Benjamin, S.; Brown, J. M.

2017-12-01

Two- to four-week predictions of stratospheric sudden warming events during the winter seasons of 1999-2014, carried out with a high-resolution icosahedral NWP model using potential temperature as vertical coordinate, are inspected for commonalities in the evolution of both minor and major warmings. Emphasis is on the evolution of the potential vorticity field at different levels in the stratosphere, as well as on the sign and magnitude of the vertical component of the Eliassen-Palm flux vector suggestive of wave forcing in either direction. Material is presented shedding light on the skill of the model (FIM, developed at NOAA/ESRL) in predicting stratospheric warmings generally 2 weeks in advance. With an icosahedral grid ideally suited for studying polar processes, and a vertical coordinate faithfully reproducing details in the evolution of the potential vorticity and EP flux vector fields, FIM is found to be a good tool for investigating the SSW mechanism.

Infusing Integrated Behavioral Health in an MSW Program: Curricula, Field, and Interprofessional Educational Activities

ERIC Educational Resources Information Center

Zerden, Lisa de Saxe; Jones, Anne; Brigham, Rebecca; Kanfer, Meryl; Zomorodi, Margaret

2017-01-01

An essential aspect of integrated care is the coordination of medical and behavioral health needs concurrently. This has sparked renewed emphasis on interprofessional (IP) education and practice. The impetus for IP efforts was crystalized in large part because of health care reforms, and federal funding to expand the behavioral health work force.…

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

NASA Astrophysics Data System (ADS)

Autieri, E.; Sega, M.; Pederiva, F.; Guella, G.

2010-09-01

We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the GROMOS 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated for the whole series of α and β aldohexoses, showing that the current force field parameters fail in reproducing proper puckering free energy differences between chair conformers. We suggest a modification to the GROMOS 45a4 parameter set which improves considerably the agreement of simulation results with theoretical and experimental estimates of puckering free energies. We also report on the experimental measurement of altrose conformer populations by means of NMR spectroscopy, which show good agreement with the predictions of current theoretical models.

A comparison of methods for computing the sigma-coordinate pressure gradient force for flow over sloped terrain in a hybrid theta-sigma model

NASA Technical Reports Server (NTRS)

Johnson, D. R.; Uccellini, L. W.

1983-01-01

In connection with the employment of the sigma coordinates introduced by Phillips (1957), problems can arise regarding an accurate finite-difference computation of the pressure gradient force. Over steeply sloped terrain, the calculation of the sigma-coordinate pressure gradient force involves computing the difference between two large terms of opposite sign which results in large truncation error. To reduce the truncation error, several finite-difference methods have been designed and implemented. The present investigation has the objective to provide another method of computing the sigma-coordinate pressure gradient force. Phillips' method is applied for the elimination of a hydrostatic component to a flux formulation. The new technique is compared with four other methods for computing the pressure gradient force. The work is motivated by the desire to use an isentropic and sigma-coordinate hybrid model for experiments designed to study flow near mountainous terrain.

Estimation of motion fields by non-linear registration for local lung motion analysis in 4D CT image data.

PubMed

Werner, René; Ehrhardt, Jan; Schmidt-Richberg, Alexander; Heiss, Anabell; Handels, Heinz

2010-11-01

Motivated by radiotherapy of lung cancer non- linear registration is applied to estimate 3D motion fields for local lung motion analysis in thoracic 4D CT images. Reliability of analysis results depends on the registration accuracy. Therefore, our study consists of two parts: optimization and evaluation of a non-linear registration scheme for motion field estimation, followed by a registration-based analysis of lung motion patterns. The study is based on 4D CT data of 17 patients. Different distance measures and force terms for thoracic CT registration are implemented and compared: sum of squared differences versus a force term related to Thirion's demons registration; masked versus unmasked force computation. The most accurate approach is applied to local lung motion analysis. Masked Thirion forces outperform the other force terms. The mean target registration error is 1.3 ± 0.2 mm, which is in the order of voxel size. Based on resulting motion fields and inter-patient normalization of inner lung coordinates and breathing depths a non-linear dependency between inner lung position and corresponding strength of motion is identified. The dependency is observed for all patients without or with only small tumors. Quantitative evaluation of the estimated motion fields indicates high spatial registration accuracy. It allows for reliable registration-based local lung motion analysis. The large amount of information encoded in the motion fields makes it possible to draw detailed conclusions, e.g., to identify the dependency of inner lung localization and motion. Our examinations illustrate the potential of registration-based motion analysis.

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.

Data Assimilation by delay-coordinate nudging

NASA Astrophysics Data System (ADS)

Pazo, Diego; Lopez, Juan Manuel; Carrassi, Alberto

2016-04-01

A new nudging method for data assimilation, delay-coordinate nudging, is presented. Delay-coordinate nudging makes explicit use of present and past observations in the formulation of the forcing driving the model evolution at each time-step. Numerical experiments with a low order chaotic system show that the new method systematically outperforms standard nudging in different model and observational scenarios, also when using an un-optimized formulation of the delay-nudging coefficients. A connection between the optimal delay and the dominant Lyapunov exponent of the dynamics is found based on heuristic arguments and is confirmed by the numerical results, providing a guideline for the practical implementation of the algorithm. Delay-coordinate nudging preserves the easiness of implementation, the intuitive functioning and the reduced computational cost of the standard nudging, making it a potential alternative especially in the field of seasonal-to-decadal predictions with large Earth system models that limit the use of more sophisticated data assimilation procedures.

Vibrational spectra and normal coordinate analysis of diazepam, phenytoin and phenobarbitone

NASA Astrophysics Data System (ADS)

Gunasekaran, S.; Thilak Kumar, R.; Ponnusamy, S.

2006-12-01

Vibrational spectroscopy is an important tool for the structural investigation of the organic molecules. In the present investigation, a normal coordinate analysis has been carried out on some anti-epileptic drugs, viz. diazepam, phenytoin and phenobarbitone. Diazepam is a derivative of benzodiazepine, phenytoin is a derivative of hydanation and pheonobarbitone is a barbiturate. The infrared spectra of the compounds are recorded in the region 4000-400 cm -1 and Raman spectra are recorded in the region 3500-50 cm -1. From the structural point of view, diazepam, phenytoin and phenobarbitone have been assumed to C s point group. A systematic set of symmetry coordinates has been constructed for these compounds and Wilson's FG matrix method has been applied for the normal coordinate analysis using general quadratic valance force field. The potential energy distribution is also calculated to check the vibrational band assignments.

Calculating Free Energies Using Average Force

NASA Technical Reports Server (NTRS)

Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

On the nature of unintentional action: a study of force/moment drifts during multifinger tasks.

PubMed

Parsa, Behnoosh; O'Shea, Daniel J; Zatsiorsky, Vladimir M; Latash, Mark L

2016-08-01

We explored the origins of unintentional changes in performance during accurate force production in isometric conditions seen after turning visual feedback off. The idea of control with referent spatial coordinates suggests that these phenomena could result from drifts of the referent coordinate for the effector. Subjects performed accurate force/moment production tasks by pressing with the fingers of a hand on force sensors. Turning the visual feedback off resulted in slow drifts of both total force and total moment to lower magnitudes of these variables; these drifts were more pronounced in the right hand of the right-handed subjects. Drifts in individual finger forces could be in different direction; in particular, fingers that produced moments of force against the required total moment showed an increase in their forces. The force/moment drift was associated with a drop in the index of synergy stabilizing performance under visual feedback. The drifts in directions that changed performance (non-motor equivalent) and in directions that did not (motor equivalent) were of about the same magnitude. The results suggest that control with referent coordinates is associated with drifts of those referent coordinates toward the corresponding actual coordinates of the hand, a reflection of the natural tendency of physical systems to move toward a minimum of potential energy. The interaction between drifts of the hand referent coordinate and referent orientation leads to counterdirectional drifts in individual finger forces. The results also demonstrate that the sensory information used to create multifinger synergies is necessary for their presence over the task duration. Copyright © 2016 the American Physiological Society.

Long-range Coulomb forces and localized bonds.

PubMed

Preiser; Lösel; Brown; Kunz; Skowron

1999-10-01

The ionic model is shown to be applicable to all compounds in which the atoms carry a net charge and their electron density is spherically symmetric regardless of the covalent character of the bonding. By examining the electric field generated by an array of point charges placed at the positions of the ions in over 40 inorganic compounds, we show that the Coulomb field naturally partitions itself into localized regions (bonds) which are characterized by the electric flux that links neighbouring ions of opposite charge. This flux is identified with the bond valence, and Gauss' law with the valence-sum rule, providing a secure theoretical foundation for the bond-valence model. The localization of the Coulomb field provides an unambiguous definition of coordination number and our calculations show that, in addition to the expected primary coordination sphere, there are a number of weak bonds between cations and the anions in the second coordination sphere. Long-range Coulomb interactions are transmitted through the crystal by the application of Gauss' law at each of the intermediate atoms. Bond fluxes have also been calculated for compounds containing ions with non-spherical electron densities (e.g. cations with stereoactive lone electron pairs). In these cases the point-charge model continues to describe the distant field, but multipoles must be added to the point charges to give the correct local field.

Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend

NASA Astrophysics Data System (ADS)

Costa, Luciano T.; Sun, Bing; Jeschull, Fabian; Brandell, Daniel

2015-07-01

This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane)sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of 100 ns were performed for temperatures between 303 K and 423 K, for a Li:ether oxygen ratio of 1:16, and for PEO chains with 26 EO repeating units. Li+ coordination and transportation were studied in the ternary electrolyte system, i.e., PEO16LiTFSIṡ1.0 EMImTFSI, by applying three different force field models and are here compared to relevant simulation and experimental data. The force fields generated significantly different results, where a scaled charge model displayed the most reasonable comparisons with previous work and overall consistency. It is generally seen that the Li cations are primarily coordinated to polymer chains and less coupled to TFSI anion. The addition of EMImTFSI in the electrolyte system enhances Li diffusion, associated to the enhanced TFSI dynamics observed when increasing the overall TFSI anion concentration in the polymer matrix.

Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend.

PubMed

Costa, Luciano T; Sun, Bing; Jeschull, Fabian; Brandell, Daniel

2015-07-14

This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane)sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of 100 ns were performed for temperatures between 303 K and 423 K, for a Li:ether oxygen ratio of 1:16, and for PEO chains with 26 EO repeating units. Li(+) coordination and transportation were studied in the ternary electrolyte system, i.e., PEO16LiTFSI⋅1.0 EMImTFSI, by applying three different force field models and are here compared to relevant simulation and experimental data. The force fields generated significantly different results, where a scaled charge model displayed the most reasonable comparisons with previous work and overall consistency. It is generally seen that the Li cations are primarily coordinated to polymer chains and less coupled to TFSI anion. The addition of EMImTFSI in the electrolyte system enhances Li diffusion, associated to the enhanced TFSI dynamics observed when increasing the overall TFSI anion concentration in the polymer matrix.

Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend

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

Costa, Luciano T., E-mail: ltcosta@id.uff.br; Sun, Bing; Jeschull, Fabian

2015-07-14

This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane)sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of 100 ns were performed for temperatures between 303 K and 423 K, for a Li:ether oxygen ratio of 1:16, and for PEO chains with 26 EO repeating units. Li{sup +} coordination and transportation were studied in the ternary electrolyte system, i.e., PEO{sub 16}LiTFSI⋅1.0 EMImTFSI, by applying three different force field models and are here compared to relevant simulation and experimental data. The force fields generatedmore » significantly different results, where a scaled charge model displayed the most reasonable comparisons with previous work and overall consistency. It is generally seen that the Li cations are primarily coordinated to polymer chains and less coupled to TFSI anion. The addition of EMImTFSI in the electrolyte system enhances Li diffusion, associated to the enhanced TFSI dynamics observed when increasing the overall TFSI anion concentration in the polymer matrix.« less

The influence of asymmetric force requirements on a multi-frequency bimanual coordination task.

PubMed

Kennedy, Deanna M; Rhee, Joohyun; Jimenez, Judith; Shea, Charles H

2017-01-01

An experiment was designed to determine the impact of the force requirements on the production of bimanual 1:2 coordination patterns requiring the same (symmetric) or different (asymmetric) forces when Lissajous displays and goal templates are provided. The Lissajous displays have been shown to minimize the influence of attentional and perceptual constraints allowing constraints related to neural crosstalk to be more clearly observed. Participants (N=20) were randomly assigned to a force condition in which the left or right limb was required to produce more force than the contralateral limb. In each condition participants were required to rhythmically coordinate the pattern of isometric forces in a 1:2 coordination pattern. Participant performed 13 practice trials and 1 test trial per force level. The results indicated that participants were able to effectively coordinate the 1:2 multi-frequency goal patterns under both symmetric and asymmetric force requirements. However, consistent distortions in the force and force velocity time series were observed for one limb that appeared to be associated with the production of force in the contralateral limb. Distortions in the force produced by the left limb occurred regardless of the force requirements of the task (symmetric, asymmetric) or whether the left or right limb had to produce more force than the contralateral limb. However, distinct distortions in the right limb occurred only when the left limb was required to produce 5 times more force than the right limb. These results are consistent with the notion that neural crosstalk can influence both limbs, but may manifest differently for each limb depending on the force requirements of the task. Copyright © 2016 Elsevier B.V. All rights reserved.

Acoustic attraction, repulsion and radiation force cancellation on a pair of rigid particles with arbitrary cross-sections in 2D: Circular cylinders example

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2017-11-01

The acoustic radiation forces arising on a pair of sound impenetrable cylindrical particles of arbitrary cross-sections are derived. Plane progressive, standing or quasi-standing waves with an arbitrary incidence angle are considered. Multiple scattering effects are described using the multipole expansion formalism and the addition theorem of cylindrical wave functions. An effective incident acoustic field on a particular object is determined, and used with the scattered field to derive closed-form analytical expressions for the radiation force vector components. The mathematical expressions for the radiation force components are exact, and have been formulated in partial-wave series expansions in cylindrical coordinates involving the angle of incidence, the reflection coefficient forming the progressive or the (quasi)standing wave field, the addition theorem, and the expansion coefficients. Numerical examples illustrate the analysis for two rigid circular cross-sections immersed in a non-viscous fluid. Computations for the dimensionless radiation force functions are performed with emphasis on varying the angle of incidence, the interparticle distance, the sizes of the particles as well as the characteristics of the incident field. Depending on the interparticle distance and angle of incidence, one of the particles yields neutrality; it experiences no force and becomes unresponsive (i.e., ;invisible;) to the linear momentum transfer of the effective incident field due to multiple scattering cancellation effects. Moreover, attractive or repulsive forces between the two particles may arise depending on the interparticle distance, the angle of incidence and size parameters of the particles. This study provides a complete analytical method and computations for the axial and transverse radiation force components in multiple acoustic scattering encompassing the cases of plane progressive, standing or quasi-standing waves of arbitrary incidence by a pair of scatterers. Potential applications concern the prediction of the forces used in acoustically-engineered metamaterials with reconfigurable periodicities, cloaking devices, and liquid crystals to name a few examples.

Conference-EC-US Task Force Joint US-EU Workshop on Metabolomics and Environmental Biotechnology

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

PI: Lily Y. Young

2009-06-04

Since 1990, the EC-US Task Force on Biotechnology Research has been coordinating transatlantic efforts to guide and exploit the ongoing revolution in biotechnology and the life sciences. The Task Force was established in June 1990 by the European Commission and the White House Office of Science and Technology Policy. The Task Force has acted as an effective forum for discussion, coordination, and development of new ideas for the last 18 years. Task Force members are European Commission and US Government science and technology administrators who meet annually to enhance communication across the Atlantic, and to encourage collaborative research. Through sponsoringmore » workshops, and other activities, the Task Force also brings together scientific leaders and early career researchers from both sides of the Atlantic to forecast research challenges and opportunities and to promote better links between researchers. Over the years, by keeping a focus on the future of science, the Task Force has played a key role in establishing a diverse range of emerging scientific fields, including biodiversity research, neuroinformatics, genomics, nanobiotechnology, neonatal immunology, transkingdom molecular biology, biologically-based fuels, and environmental biotechnology. The EC-US Task Force has sponsored a number of Working Groups on topics of mutual transatlantic interest. The idea to create a Working Group on Environmental Biotechnology research was discussed in the Task Force meeting of October 1993. The EC-US Working Group on Environmental Biotechnology set as its mission 'To train the next generation of leaders in environmental biotechnology in the United States and the European Union to work collaboratively across the Atlantic.' Since 1995, the Working Group supported three kinds of activities, all of which focus one early career scientists: (1) Workshops on the use of molecular methods and genomics in environmental biotechnology; (2) Short courses with theoretical, laboratory and field elements; and (3) Short term exchange fellowships. The short term exchange fellowships were created to enable young scientists to develop collaborations with colleagues across the Atlantic and to learn a new skill or expertise in the area of environmental biotechnology.« less

Completed Beltrami-Michell Formulation in Polar Coordinates

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Hopkins, Dale A.

2005-01-01

A set of conditions had not been formulated on the boundary of an elastic continuum since the time of Saint-Venant. This limitation prevented the formulation of a direct stress calculation method in elasticity for a continuum with a displacement boundary condition. The missed condition, referred to as the boundary compatibility condition, is now formulated in polar coordinates. The augmentation of the new condition completes the Beltrami-Michell formulation in polar coordinates. The completed formulation that includes equilibrium equations and a compatibility condition in the field as well as the traction and boundary compatibility condition is derived from the stationary condition of the variational functional of the integrated force method. The new method is illustrated by solving an example of a mixed boundary value problem for mechanical as well as thermal loads.

Force-independent distribution of correlated neural inputs to hand muscles during three-digit grasping.

PubMed

Poston, Brach; Danna-Dos Santos, Alessander; Jesunathadas, Mark; Hamm, Thomas M; Santello, Marco

2010-08-01

The ability to modulate digit forces during grasping relies on the coordination of multiple hand muscles. Because many muscles innervate each digit, the CNS can potentially choose from a large number of muscle coordination patterns to generate a given digit force. Studies of single-digit force production tasks have revealed that the electromyographic (EMG) activity scales uniformly across all muscles as a function of digit force. However, the extent to which this finding applies to the coordination of forces across multiple digits is unknown. We addressed this question by asking subjects (n = 8) to exert isometric forces using a three-digit grip (thumb, index, and middle fingers) that allowed for the quantification of hand muscle coordination within and across digits as a function of grasp force (5, 20, 40, 60, and 80% maximal voluntary force). We recorded EMG from 12 muscles (6 extrinsic and 6 intrinsic) of the three digits. Hand muscle coordination patterns were quantified in the amplitude and frequency domains (EMG-EMG coherence). EMG amplitude scaled uniformly across all hand muscles as a function of grasp force (muscle x force interaction: P = 0.997; cosines of angle between muscle activation pattern vector pairs: 0.897-0.997). Similarly, EMG-EMG coherence was not significantly affected by force (P = 0.324). However, coherence was stronger across extrinsic than that across intrinsic muscle pairs (P = 0.0039). These findings indicate that the distribution of neural drive to multiple hand muscles is force independent and may reflect the anatomical properties or functional roles of hand muscle groups.

Inverse tissue mechanics of cell monolayer expansion.

PubMed

Kondo, Yohei; Aoki, Kazuhiro; Ishii, Shin

2018-03-01

Living tissues undergo deformation during morphogenesis. In this process, cells generate mechanical forces that drive the coordinated cell motion and shape changes. Recent advances in experimental and theoretical techniques have enabled in situ measurement of the mechanical forces, but the characterization of mechanical properties that determine how these forces quantitatively affect tissue deformation remains challenging, and this represents a major obstacle for the complete understanding of morphogenesis. Here, we proposed a non-invasive reverse-engineering approach for the estimation of the mechanical properties, by combining tissue mechanics modeling and statistical machine learning. Our strategy is to model the tissue as a continuum mechanical system and to use passive observations of spontaneous tissue deformation and force fields to statistically estimate the model parameters. This method was applied to the analysis of the collective migration of Madin-Darby canine kidney cells, and the tissue flow and force were simultaneously observed by the phase contrast imaging and traction force microscopy. We found that our monolayer elastic model, whose elastic moduli were reverse-engineered, enabled a long-term forecast of the traction force fields when given the tissue flow fields, indicating that the elasticity contributes to the evolution of the tissue stress. Furthermore, we investigated the tissues in which myosin was inhibited by blebbistatin treatment, and observed a several-fold reduction in the elastic moduli. The obtained results validate our framework, which paves the way to the estimation of mechanical properties of living tissues during morphogenesis.

The collision forces and lower-extremity inter-joint coordination during running.

PubMed

Wang, Li-I; Gu, Chin-Yi; Wang, I-Lin; Siao, Sheng-Wun; Chen, Szu-Ting

2018-06-01

The purpose of this study was to compare the lower extremity inter-joint coordination of different collision forces runners during running braking phase. A dynamical system approach was used to analyse the inter-joint coordination parameters. Data were collected with six infra-red cameras and two force plates. According to the impact peak of the vertical ground reaction force, twenty habitually rearfoot-strike runners were categorised into three groups: high collision forces runners (HF group, n = 8), medium collision forces runners (MF group, n = 5), and low collision forces runners (LF group, n = 7). There were no significant differences among the three groups in the ankle and knee joint angle upon landing and in the running velocity (p > 0.05). The HF group produced significantly smaller deviation phase (DP) of the hip flexion/extension-knee flexion/extension during the braking phase compared with the MF and LF groups (p < 0.05). The DP of the hip flexion/extension-knee flexion/extension during the braking phase correlated negatively with the collision force (p < 0.05). The disparities regarding the flexibility of lower extremity inter-joint coordination were found in high collision forces runners. The efforts of the inter-joint coordination and the risk of running injuries need to be clarified further.

Computational vibrational study on coordinated nicotinamide

NASA Astrophysics Data System (ADS)

Bolukbasi, Olcay; Akyuz, Sevim

2005-06-01

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX 2(NIA) 2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimisation and vibrational wavenumber calculations of zinc halide complexes of nicotinamide were carried out by using the DFT/RB3LYP level of theory with 6-31G(d,p) basis set. The calculated wavenumbers were scaled by using scaled quantum mechanical (SQM) force field method. The fundamental vibrational modes were characterised by their total energy distribution. The coordination effects on nicotinamide through the ring nitrogen were discussed.

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

PubMed

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

2014-09-04

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

Impact and Estimation of Balance Coordinate System Rotations and Translations in Wind-Tunnel Testing

NASA Technical Reports Server (NTRS)

Toro, Kenneth G.; Parker, Peter A.

2017-01-01

Discrepancies between the model and balance coordinate systems lead to biases in the aerodynamic measurements during wind-tunnel testing. The reference coordinate system relative to the calibration coordinate system at which the forces and moments are resolved is crucial to the overall accuracy of force measurements. This paper discusses sources of discrepancies and estimates of coordinate system rotation and translation due to machining and assembly differences. A methodology for numerically estimating the coordinate system biases will be discussed and developed. Two case studies are presented using this methodology to estimate the model alignment. Examples span from angle measurement system shifts on the calibration system to discrepancies in actual wind-tunnel data. The results from these case-studies will help aerodynamic researchers and force balance engineers to better the understand and identify potential differences in calibration systems due to coordinate system rotation and translation.

Discrete-vortex model for the symmetric-vortex flow on cones

NASA Technical Reports Server (NTRS)

Gainer, Thomas G.

1990-01-01

A relatively simple but accurate potential flow model was developed for studying the symmetric vortex flow on cones. The model is a modified version of the model first developed by Bryson, in which discrete vortices and straight-line feeding sheets were used to represent the flow field. It differs, however, in the zero-force condition used to position the vortices and determine their circulation strengths. The Bryson model imposed the condition that the net force on the feeding sheets and discrete vortices must be zero. The proposed model satisfies this zero-force condition by having the vortices move as free vortices, at a velocity equal to at the local crossflow velocity at their centers. When the free-vortex assumption is made, a solution is obtained in the form of two nonlinear algebraic equations that relate the vortex center coordinates and vortex strengths to the cone angle and angle of attack. The vortex center locations calculated using the model are in good agreement with experimental values. The cone normal forces as well as center locations are in good agreement with the vortex cloud method of calculating symmetric flow fields.

Installation Restoration Program. Phase I. Records Search for Air Force Reserve and Air National Guard Facilities at General Billy Mitchell Field, Milwaukee, Wisconsin.

DTIC Science & Technology

1984-11-01

quantities of vegetative grco th thr¢cu:ho r ts area. Infiltration of runoff and drainage waLers wuuld o icu n . this area. 3.3.2 SurfEa:- Waer Quality...Wisconsin 608-266-7809 Kevin Kessler Groundwater Coordinator Wisconsin Department of Natural Resources Madison, Wisconsin 608-267-9350 Frank Schultz

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

Bimanual Force Coordination in Children with Spastic Unilateral Cerebral Palsy

ERIC Educational Resources Information Center

Smits-Engelsman, B. C. M.; Klingels, K.; Feys, H.

2011-01-01

In this study bimanual grip-force coordination was quantified using a novel "Gripper" system that records grip forces produced while holding a lower and upper unit, in combination with the lift force necessary to separate these units. Children with unilateral cerebral palsy (CP) (aged 5-14 years, n = 12) were compared to age matched typically…

A Kirkwood-Buff derived force field for alkaline earth halide salts

NASA Astrophysics Data System (ADS)

Naleem, Nawavi; Bentenitis, Nikolaos; Smith, Paul E.

2018-06-01

The activity and function of many macromolecules in cellular environments are coupled with the binding of divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand the molecular level aspects of how many important macromolecules interact with ions. However, most of the force fields currently available often fail to accurately reproduce the properties of divalent ions in aqueous environments. Here we develop classical non-polarizable force fields for the aqueous alkaline earth metal halides (MX2), where M = Mg2+, Ca2+, Sr2+, Ba2+ and X = Cl-, Br-, I-, which can be used in bimolecular simulations and which are compatible with the Simple Point Charge/Extended (SPC/E) water model. The force field parameters are specifically developed to reproduce the experimental Kirkwood-Buff integrals for aqueous solutions and thereby the experimental activity derivatives, partial molar volumes, and excess coordination numbers. This ensures that a reasonable balance between ion-ion, ion-water, and water-water distributions is obtained. However, this requires a scaling of the cation to water oxygen interaction strength in order to accurately reproduce the integrals. The scaling factors developed for chloride salts are successfully transferable to the bromide and iodide salts. Use of these new models leads to reasonable diffusion constants and dielectric decrements. However, the performance of the models decreases with increasing salt concentration (>4m), and simulations of the pure crystals exhibited unstable behavior.

A Kirkwood-Buff derived force field for alkaline earth halide salts.

PubMed

Naleem, Nawavi; Bentenitis, Nikolaos; Smith, Paul E

2018-06-14

The activity and function of many macromolecules in cellular environments are coupled with the binding of divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand the molecular level aspects of how many important macromolecules interact with ions. However, most of the force fields currently available often fail to accurately reproduce the properties of divalent ions in aqueous environments. Here we develop classical non-polarizable force fields for the aqueous alkaline earth metal halides (MX 2 ), where M = Mg 2+ , Ca 2+ , Sr 2+ , Ba 2+ and X = Cl - , Br - , I - , which can be used in bimolecular simulations and which are compatible with the Simple Point Charge/Extended (SPC/E) water model. The force field parameters are specifically developed to reproduce the experimental Kirkwood-Buff integrals for aqueous solutions and thereby the experimental activity derivatives, partial molar volumes, and excess coordination numbers. This ensures that a reasonable balance between ion-ion, ion-water, and water-water distributions is obtained. However, this requires a scaling of the cation to water oxygen interaction strength in order to accurately reproduce the integrals. The scaling factors developed for chloride salts are successfully transferable to the bromide and iodide salts. Use of these new models leads to reasonable diffusion constants and dielectric decrements. However, the performance of the models decreases with increasing salt concentration (>4m), and simulations of the pure crystals exhibited unstable behavior.

The Multigrid-Mask Numerical Method for Solution of Incompressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Ku, Hwar-Ching; Popel, Aleksander S.

1996-01-01

A multigrid-mask method for solution of incompressible Navier-Stokes equations in primitive variable form has been developed. The main objective is to apply this method in conjunction with the pseudospectral element method solving flow past multiple objects. There are two key steps involved in calculating flow past multiple objects. The first step utilizes only Cartesian grid points. This homogeneous or mask method step permits flow into the interior rectangular elements contained in objects, but with the restriction that the velocity for those Cartesian elements within and on the surface of an object should be small or zero. This step easily produces an approximate flow field on Cartesian grid points covering the entire flow field. The second or heterogeneous step corrects the approximate flow field to account for the actual shape of the objects by solving the flow field based on the local coordinates surrounding each object and adapted to it. The noise occurring in data communication between the global (low frequency) coordinates and the local (high frequency) coordinates is eliminated by the multigrid method when the Schwarz Alternating Procedure (SAP) is implemented. Two dimensional flow past circular and elliptic cylinders will be presented to demonstrate the versatility of the proposed method. An interesting phenomenon is found that when the second elliptic cylinder is placed in the wake of the first elliptic cylinder a traction force results in a negative drag coefficient.

Some fundamentals regarding kinematics and generalized forces for multibody dynamics

NASA Technical Reports Server (NTRS)

Hodges, Dewey H.

1990-01-01

In order to illustrate the various forms in which generalized forces can arise from diverse subsystem analyses in multibody dynamics, intrinsic dynamical equations for the rotational dynamics of a rigid body are derived from Hamilton's principle. Two types of generalized forces are derived: (1) those associated with the virtual rotation vector in some orthogonal basis, and (2) those associated with varying generalized coordinates. As one physical or kinematical result (such as a frequency or a specific direction cosine) cannot rely on this selection, a 'blind' coupling of two models in which generalized forces are calculated in different ways would be wrong. Both types should use the same rotational coordinates and should denote the virtual rotation on a similar basis according to method 1, or in terms of common rotational coordinates and their diversifications as in method 2. Alternatively, the generalized forces and coordinates of one model may be transformed to those of the other.

Determination of structure and properties of molecular crystals from first principles.

PubMed

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be extrapolated to such cases. As an alternative to applying SAPT(DFT) in crystal structure calculations, one can use supermolecular DFT interaction energies combined with scaled dispersion energies computed from simple atom-atom functions, that is, use the so-called DFT+D approach. Whereas the standard DFT methods fail for intermolecular interactions, DFT+D performs reasonably well since the dispersion correction is used not only to provide the missing dispersion contribution but also to fix other deficiencies of DFT. The latter cancellation of errors is unphysical and can be avoided by applying the so-called dispersionless density functional, dlDF. In this case, the dispersion energies are added without any scaling. The dlDF+D method is also one of the best performing DFT+D methods. The SAPT(DFT)-based approach has been applied so far only to crystals with rigid monomers. It can be extended to partly flexible monomers, that is, to monomers with only a few internal coordinates allowed to vary. However, the costs will increase relative to rigid monomer cases since the number of grid points increases exponentially with the number of dimensions. One way around this problem is to construct force fields with approximate couplings between inter- and intramonomer degrees of freedom. Another way is to calculate interaction energies (and possibly forces) "on the fly", i.e., in each step of lattice energy minimization procedure. Such an approach would be prohibitively expensive if it replaced analytic force fields at all stages of the crystal predictions procedure, but it can be used to optimize a few dozen candidate structures determined by other methods.

Magnetic design and method of a superconducting magnet for muon g - 2/EDM precise measurements in a cylindrical volume with homogeneous magnetic field

NASA Astrophysics Data System (ADS)

Abe, M.; Murata, Y.; Iinuma, H.; Ogitsu, T.; Saito, N.; Sasaki, K.; Mibe, T.; Nakayama, H.

2018-05-01

A magnetic field design method of magneto-motive force (coil block (CB) and iron yoke) placements for g - 2/EDM measurements has been developed and a candidate placements were designed under superconducting limitations of current density 125 A/mm2 and maximum magnetic field on CBs less than 5.5 T. Placements of CBs and an iron yoke with poles were determined by tuning SVD (singular value decomposition) eigenmode strengths. The SVD was applied on a response matrix from magneto-motive forces to the magnetic fields in the muon storage region and two-dimensional (2D) placements of magneto-motive forces were designed by tuning the magnetic field eigenmode strengths obtained by the magnetic field. The tuning was performed iteratively. Magnetic field ripples in the azimuthal direction were minimized for the design. The candidate magnetic design had five CBs and an iron yoke with center iron poles. The magnet satisfied specifications of homogeneity (0.2 ppm peak-to-peak in 2D placements (the cylindrical coordinate of the radial position R and axial position Z) and less than 1.0 ppm ripples in the ring muon storage volume (0.318 m < R < 0 . 348 m and -0.05 < Z < 0.05 m) with 3.0 T strength and a slightly negative BR (magnetic field radial component) at Z > 0.0 m) for the spiral muon injection from the iron yoke at top.

Let the Force Be with Us: Dyads Exploit Haptic Coupling for Coordination

ERIC Educational Resources Information Center

van der Wel, Robrecht P. R. D.; Knoblich, Guenther; Sebanz, Natalie

2011-01-01

People often perform actions that involve a direct physical coupling with another person, such as when moving furniture together. Here, we examined how people successfully coordinate such actions with others. We tested the hypothesis that dyads amplify their forces to create haptic information to coordinate. Participants moved a pole (resembling a…

Nonlinear Waves In A Stenosed Elastic Tube Filled With Viscous Fluid: Forced Perturbed Korteweg-De Vries Equation

NASA Astrophysics Data System (ADS)

Gaik*, Tay Kim; Demiray, Hilmi; Tiong, Ong Chee

In the present work, treating the artery as a prestressed thin-walled and long circularly cylindrical elastic tube with a mild symmetrical stenosis and the blood as an incompressible Newtonian fluid, we have studied the pro pagation of weakly nonlinear waves in such a composite medium, in the long wave approximation, by use of the reductive perturbation method. By intro ducing a set of stretched coordinates suitable for the boundary value type of problems and expanding the field variables into asymptotic series of the small-ness parameter of nonlinearity and dispersion, we obtained a set of nonlinear differential equations governing the terms at various order. By solving these nonlinear differential equations, we obtained the forced perturbed Korteweg-de Vries equation with variable coefficient as the nonlinear evolution equation. By use of the coordinate transformation, it is shown that this type of nonlinear evolution equation admits a progressive wave solution with variable wave speed.

Normal co-ordinate analysis of 1, 8-dibromooctane

NASA Astrophysics Data System (ADS)

Singh, Devinder; Jaggi, Neena; Singh, Nafa

2010-02-01

The organic compound 1,8-dibromooctane (1,8-DBO) exists in liquid phase at ambient temperatures and has versatile synthetic applications. In its liquid phase 1,8-DBO has been expected to exist in four most probable conformations, with all its carbon atoms in the same plane, having symmetries C 2h , C i , C 2 and C 1 . In the present study a detailed vibrational analysis in terms of assignment of Fourier transform infrared (FT-IR) and Raman bands of this molecule using normal co-ordinate calculations has been done. A systematic set of symmetry co-ordinates has been constructed for this molecule and normal co-ordinate analysis is carried out using the computer program MOLVIB. The force-field transferred from already studied lower chain bromo-alkanes is subjected to refinement so as to fit the observed infrared and Raman frequencies with those of calculated ones. The potential energy distribution (PED) has also been calculated for each mode of vibration of the molecule for the assumed conformations.

The Falcon and the Trident: Air Force-Navy Airpower Coordination and the New MRC Model

DTIC Science & Technology

1994-06-01

other ships from Australia and New Zealand , quickly placed themselves at NavFE’s disposal. At the same time, MacArthur received orders from the JCS...THE FALCON AND THE TRIDENT: AIR FORCE-NAVY AIRPOWER COORDINATION AND THE NEW MRC MODEL MARK S. HOFFMAN, MAJ, USAF...TITLE AND SUBTITLE The Falcon and The Trident: Air Force-Navy Airpower Coordination and The New MRC Model 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c

Coordination of precision grip in 2–6 years-old children with autism spectrum disorders compared to children developing typically and children with developmental disabilities

PubMed Central

David, Fabian J.; Baranek, Grace T.; Wiesen, Chris; Miao, Adrienne F.; Thorpe, Deborah E.

2012-01-01

Impaired motor coordination is prevalent in children with Autism Spectrum Disorders (ASD) and affects adaptive skills. Little is known about the development of motor patterns in young children with ASD between 2 and 6 years of age. The purpose of the current study was threefold: (1) to describe developmental correlates of motor coordination in children with ASD, (2) to identify the extent to which motor coordination deficits are unique to ASD by using a control group of children with other developmental disabilities (DD), and (3) to determine the association between motor coordination variables and functional fine motor skills. Twenty-four children with ASD were compared to 30 children with typical development (TD) and 11 children with DD. A precision grip task was used to quantify and analyze motor coordination. The motor coordination variables were two temporal variables (grip to load force onset latency and time to peak grip force) and two force variables (grip force at onset of load force and peak grip force). Functional motor skills were assessed using the Fine Motor Age Equivalents of the Vineland Adaptive Behavior Scale and the Mullen Scales of Early Learning. Mixed regression models were used for all analyses. Children with ASD presented with significant motor coordination deficits only on the two temporal variables, and these variables differentiated children with ASD from the children with TD, but not from children with DD. Fine motor functional skills had no statistically significant associations with any of the motor coordination variables. These findings suggest that subtle problems in the timing of motor actions, possibly related to maturational delays in anticipatory feed-forward mechanisms, may underlie some motor deficits reported in children with ASD, but that these issues are not unique to this population. Further research is needed to investigate how children with ASD or DD compensate for motor control deficits to establish functional skills. PMID:23293589

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

PubMed

Krishnakumar, V; Prabavathi, N

2009-09-15

This work deals with the vibrational spectroscopy of p-hydroxyanisole (PHA) and p-nitroanisole (PNA) by means of quantum chemical calculations. The mid and far FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* method and basis set combination and were scaled using various scale factors which yield a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulate infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.

A nonadditive methanol force field: Bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model

NASA Astrophysics Data System (ADS)

Patel, Sandeep; Brooks, Charles L.

2005-01-01

We study the bulk and interfacial properties of methanol via molecular dynamics simulations using a CHARMM (Chemistry at HARvard Molecular Mechanics) fluctuating charge force field. We discuss the parametrization of the electrostatic model as part of the ongoing CHARMM development for polarizable protein force fields. The bulk liquid properties are in agreement with available experimental data and competitive with existing fixed-charge and polarizable force fields. The liquid density and vaporization enthalpy are determined to be 0.809 g/cm3 and 8.9 kcal/mol compared to the experimental values of 0.787 g/cm3 and 8.94 kcal/mol, respectively. The liquid structure as indicated by radial distribution functions is in keeping with the most recent neutron diffraction results; the force field shows a slightly more ordered liquid, necessarily arising from the enhanced condensed phase electrostatics (as evidenced by an induced liquid phase dipole moment of 0.7 D), although the average coordination with two neighboring molecules is consistent with the experimental diffraction study as well as with recent density functional molecular dynamics calculations. The predicted surface tension of 19.66±1.03 dyn/cm is slightly lower than the experimental value of 22.6 dyn/cm, but still competitive with classical force fields. The interface demonstrates the preferential molecular orientation of molecules as observed via nonlinear optical spectroscopic methods. Finally, via canonical molecular dynamics simulations, we assess the model's ability to reproduce the vapor-liquid equilibrium from 298 to 423 K, the simulation data then used to obtain estimates of the model's critical temperature and density. The model predicts a critical temperature of 470.1 K and critical density of 0.312 g/cm3 compared to the experimental values of 512.65 K and 0.279 g/cm3, respectively. The model underestimates the critical temperature by 8% and overestimates the critical density by 10%, and in this sense is roughly equivalent to the underlying fixed-charge CHARMM22 force field.

All substituted nickel porphyrins are highly nonplanar

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

Shelnutt, J.A.; Song, X.Z.; Jentzen, W.

1996-12-31

X-ray crystallographic and resonance Raman studies show that only un-substituted Ni porphine is planar in solution; all substituted Ni porphyrin derivatives either are nonplanar or exist as a mixture of planar and nonplanar conformers in solution. Recent modifications in a molecular mechanics force field improve the ability the MM calculations to predict the X-ray structures of porphyrins and also the planar-nonplanar conformational equilibria in many cases. Calculations using the new force field suggests that all geoporphyrins will be highly nonplanar, especially those having meso substituents. The nonplanarity is expected to influence properties such as solubility and metallation/dematallation reactions. Further, amore » method of quantifying these nonplanar structures has been devised; any porphyrin structure can be decomposed into displacements along the out-of-plane normal coordinates. However, usually distortions along only the lowest-frequency normal modes of each symmetry type are required to adequately describe the structure. The lowest-frequency normal coordinates of b{sub lu}, a{sub 2u}, b{sub 2u}, and e{sub g} symmetries correspond to commonly observed symmetric distortions called ruffling (ruf), doming(dom), saddling (sad), and waving (wav(x), wav(y)). The application of this structural decomposition method to several problems including the influences of steric crowding and protein folding on porphyrin conformation will be described.« less

Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

PubMed Central

2015-01-01

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations. PMID:25290376

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

PubMed Central

2016-01-01

Small metal ions play critical roles in numerous biological processes. Of particular interest is how metalloenzymes are allosterically regulated by the binding of specific ions. Understanding how ion binding affects these biological processes requires atomic models that accurately treat the microscopic interactions with the protein ligands. Theoretical approaches at different levels of sophistication can contribute to a deeper understanding of these systems, although computational models must strike a balance between accuracy and efficiency in order to enable long molecular dynamics simulations. In this study, we present a systematic effort to optimize the parameters of a polarizable force field based on classical Drude oscillators to accurately represent the interactions between ions (K+, Na+, Ca2+, and Cl–) and coordinating amino-acid residues for a set of 30 biologically important proteins. By combining ab initio calculations and experimental thermodynamic data, we derive a polarizable force field that is consistent with a wide range of properties, including the geometries and interaction energies of gas-phase ion/protein-like model compound clusters, and the experimental solvation free-energies of the cations in liquids. The resulting models display significant improvements relative to the fixed-atomic-charge additive CHARMM C36 force field, particularly in their ability to reproduce the many-body electrostatic nonadditivity effects estimated from ab initio calculations. The analysis clarifies the fundamental limitations of the pairwise additivity assumption inherent in classical fixed-charge force fields, and shows its dramatic failures in the case of Ca2+ binding sites. These optimized polarizable models, amenable to computationally efficient large-scale MD simulations, set a firm foundation and offer a powerful avenue to study the roles of the ions in soluble and membrane transport proteins. PMID:25578354

SOLDESIGN user's manual copyright

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

Pillsbury, R.D. Jr.

1991-02-01

SOLDESIGN is a general purpose program for calculating and plotting magnetic fields, Lorentz body forces, resistances and inductances for a system of coaxial uniform current density solenoidal elements. The program was originally written in 1980 and has been evolving ever since. SOLDESIGN can be used with either interactive (terminal) or file input. Output can be to the terminal or to a file. All input is free-field with comma or space separators. SOLDESIGN contains an interactive help feature that allows the user to examine documentation while executing the program. Input to the program consists of a sequence of word commands andmore » numeric data. Initially, the geometry of the elements or coils is defined by specifying either the coordinates of one corner of the coil or the coil centroid, a symmetry parameter to allow certain reflections of the coil (e.g., a split pair), the radial and axial builds, and either the overall current density or the total ampere-turns (NI). A more general quadrilateral element is also available. If inductances or resistances are desired, the number of turns must be specified. Field, force, and inductance calculations also require the number of radial current sheets (or integration points). Work is underway to extend the field, force, and, possibly, inductances to non-coaxial solenoidal elements.« less

Development of Finite Elements for Two-Dimensional Structural Analysis Using the Integrated Force Method

NASA Technical Reports Server (NTRS)

Kaljevic, Igor; Patnaik, Surya N.; Hopkins, Dale A.

1996-01-01

The Integrated Force Method has been developed in recent years for the analysis of structural mechanics problems. This method treats all independent internal forces as unknown variables that can be calculated by simultaneously imposing equations of equilibrium and compatibility conditions. In this paper a finite element library for analyzing two-dimensional problems by the Integrated Force Method is presented. Triangular- and quadrilateral-shaped elements capable of modeling arbitrary domain configurations are presented. The element equilibrium and flexibility matrices are derived by discretizing the expressions for potential and complementary energies, respectively. The displacement and stress fields within the finite elements are independently approximated. The displacement field is interpolated as it is in the standard displacement method, and the stress field is approximated by using complete polynomials of the correct order. A procedure that uses the definitions of stress components in terms of an Airy stress function is developed to derive the stress interpolation polynomials. Such derived stress fields identically satisfy the equations of equilibrium. Moreover, the resulting element matrices are insensitive to the orientation of local coordinate systems. A method is devised to calculate the number of rigid body modes, and the present elements are shown to be free of spurious zero-energy modes. A number of example problems are solved by using the present library, and the results are compared with corresponding analytical solutions and with results from the standard displacement finite element method. The Integrated Force Method not only gives results that agree well with analytical and displacement method results but also outperforms the displacement method in stress calculations.

Force-Free Magnetic Fields Calculated from Automated Tracing of Coronal Loops with AIA/SDO

NASA Astrophysics Data System (ADS)

Aschwanden, M. J.

2013-12-01

One of the most realistic magnetic field models of the solar corona is a nonlinear force-free field (NLFFF) solution. There exist about a dozen numeric codes that compute NLFFF solutions based on extrapolations of photospheric vector magnetograph data. However, since the photosphere and lower chromosphere is not force-free, a suitable correction has to be applied to the lower boundary condition. Despite of such "pre-processing" corrections, the resulting theoretical magnetic field lines deviate substantially from observed coronal loop geometries. - Here we developed an alternative method that fits an analytical NLFFF approximation to the observed geometry of coronal loops. The 2D coordinates of the geometry of coronal loop structures observed with AIA/SDO are traced with the "Oriented Coronal CUrved Loop Tracing" (OCCULT-2) code, an automated pattern recognition algorithm that has demonstrated the fidelity in loop tracing matching visual perception. A potential magnetic field solution is then derived from a line-of-sight magnetogram observed with HMI/SDO, and an analytical NLFFF approximation is then forward-fitted to the twisted geometry of coronal loops. We demonstrate the performance of this magnetic field modeling method for a number of solar active regions, before and after major flares observed with SDO. The difference of the NLFFF and the potential field energies allows us then to compute the free magnetic energy, which is an upper limit of the energy that is released during a solar flare.

Using grasping tasks to evaluate hand force coordination in children with hemiplegic cerebral palsy.

PubMed

Mackenzie, Samuel J; Getchell, Nancy; Modlesky, Christopher M; Miller, Freeman; Jaric, Slobodan

2009-08-01

Mackenzie SJ, Getchell N, Modlesky CM, Miller F, Jaric S. Using grasping tasks to evaluate hand force coordination in children with hemiplegic cerebral palsy. To assess force coordination in children with hemiplegic cerebral palsy (CP) using a device that allows for testing both unimanual and bimanual manipulation tasks performed under static and dynamic conditions. Nonequivalent groups design. University research laboratory for motor control. Six children with hemiplegic CP (age, mean +/- SD, 11.6+/-1.8 y) and 6 typically developing controls (11.6+/-1.6 y). Not applicable. Children performed simple lifting and force-matching static ramp tasks by way of both unimanual and bimanual pulling using a device that measures grip force (force acting perpendicularly at the digits-device contact area) and load force (tangential force). Main outcome measures were grip/load force ratios (grip force scaling) and correlation coefficients (force coupling). CP subjects showed significantly higher grip/load force ratios (P<.05) and slightly lower correlation coefficients than the control group, with more pronounced differences for most tasks when using their involved hand. For subjects with CP, switching from unimanual to bimanual conditions did not bring changes in scaling or coupling for the involved hand (P>.05). Compared with healthy children, the impaired hand function in the hemiplegic CP pediatric population could be reflected in excessive grip force that is also decoupled from ongoing changes in load force. Therefore, the bimanual grip load device used in this study could provide a sensitive measure of grip force coordination in CP, although nonmotor deficits should be taken into account when asking children to perform more complex tasks.

Stability of Hand Force Production: II. Ascending and Descending Synergies.

PubMed

Reschechtko, Sasha; Latash, Mark L

2018-06-06

We combined the theory of neural control of movement with referent coordinates and the uncontrolled manifold hypothesis to investigate multi-finger coordination. We tested hypotheses related to stabilization of performance by co-varying control variables, translated into apparent stiffness and referent coordinate, at different levels of an assumed hierarchy of control. Subjects produced an accurate combination of total force and total moment of force with the four fingers under visual feedback on both variables and after feedback was partly or completely removed. The "inverse piano" device was used to estimate control variables. We observed strong synergies in the space of hypothetical control variables which stabilized total force and moment of force, as well as weaker synergies stabilizing individual finger forces; while the former were attenuated by alteration of visual feedback, the latter were much less affected. In addition, we investigated the organization of "ascending synergies" stabilizing task-level control variables by co-varied adjustments of finger-level control variables. We observed inter-trial co-variation of individual fingers' referent coordinates stabilizing hand-level referent coordinate, but observed no such co-variation for apparent stiffness. The observations suggest the existence of both descending and ascending synergies in a hierarchical control system. They confirm a trade-off between synergies at different levels of control and corroborate the hypothesis on specialization of different fingers for the control of force and moment. The results provide strong evidence for the importance of central back-coupling loops in ensuring stability of action.

Perspective: Mechanochemistry of biological and synthetic molecules

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

Makarov, Dmitrii E., E-mail: makarov@cm.utexas.edu

Coupling of mechanical forces and chemical transformations is central to the biophysics of molecular machines, polymer chemistry, fracture mechanics, tribology, and other disciplines. As a consequence, the same physical principles and theoretical models should be applicable in all of those fields; in fact, similar models have been invoked (and often repeatedly reinvented) to describe, for example, cell adhesion, dry and wet friction, propagation of cracks, and action of molecular motors. This perspective offers a unified view of these phenomena, described in terms of chemical kinetics with rates of elementary steps that are force dependent. The central question is then tomore » describe how the rate of a chemical transformation (and its other measurable properties such as the transition path) depends on the applied force. I will describe physical models used to answer this question and compare them with experimental measurements, which employ single-molecule force spectroscopy and which become increasingly common. Multidimensionality of the underlying molecular energy landscapes and the ensuing frequent misalignment between chemical and mechanical coordinates result in a number of distinct scenarios, each showing a nontrivial force dependence of the reaction rate. I will discuss these scenarios, their commonness (or its lack), and the prospects for their experimental validation. Finally, I will discuss open issues in the field.« less

Advanced Tokamak Stability Theory

NASA Astrophysics Data System (ADS)

Zheng, Linjin

2015-03-01

The intention of this book is to introduce advanced tokamak stability theory. We start with the derivation of the Grad-Shafranov equation and the construction of various toroidal flux coordinates. An analytical tokamak equilibrium theory is presented to demonstrate the Shafranov shift and how the toroidal hoop force can be balanced by the application of a vertical magnetic field in tokamaks. In addition to advanced theories, this book also discusses the intuitive physics pictures for various experimentally observed phenomena.

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

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

Lerche, I.; Low, B. C.

2014-10-15

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

The Radiative Forcing Model Intercomparison Project (RFMIP): Assessment and characterization of forcing to enable feedback studies

NASA Astrophysics Data System (ADS)

Pincus, R.; Stevens, B. B.; Forster, P.; Collins, W.; Ramaswamy, V.

2014-12-01

The Radiative Forcing Model Intercomparison Project (RFMIP): Assessment and characterization of forcing to enable feedback studies An enormous amount of attention has been paid to the diversity of responses in the CMIP and other multi-model ensembles. This diversity is normally interpreted as a distribution in climate sensitivity driven by some distribution of feedback mechanisms. Identification of these feedbacks relies on precise identification of the forcing to which each model is subject, including distinguishing true error from model diversity. The Radiative Forcing Model Intercomparison Project (RFMIP) aims to disentangle the role of forcing from model sensitivity as determinants of varying climate model response by carefully characterizing the radiative forcing to which such models are subject and by coordinating experiments in which it is specified. RFMIP consists of four activities: 1) An assessment of accuracy in flux and forcing calculations for greenhouse gases under past, present, and future climates, using off-line radiative transfer calculations in specified atmospheres with climate model parameterizations and reference models 2) Characterization and assessment of model-specific historical forcing by anthropogenic aerosols, based on coordinated diagnostic output from climate models and off-line radiative transfer calculations with reference models 3) Characterization of model-specific effective radiative forcing, including contributions of model climatology and rapid adjustments, using coordinated climate model integrations and off-line radiative transfer calculations with a single fast model 4) Assessment of climate model response to precisely-characterized radiative forcing over the historical record, including efforts to infer true historical forcing from patterns of response, by direct specification of non-greenhouse-gas forcing in a series of coordinated climate model integrations This talk discusses the rationale for RFMIP, provides an overview of the four activities, and presents preliminary motivating results.

SELF-GRAVITATIONAL FORCE CALCULATION OF SECOND-ORDER ACCURACY FOR INFINITESIMALLY THIN GASEOUS DISKS IN POLAR COORDINATES

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

Wang, Hsiang-Hsu; Taam, Ronald E.; Yen, David C. C., E-mail: yen@math.fju.edu.tw

Investigating the evolution of disk galaxies and the dynamics of proto-stellar disks can involve the use of both a hydrodynamical and a Poisson solver. These systems are usually approximated as infinitesimally thin disks using two-dimensional Cartesian or polar coordinates. In Cartesian coordinates, the calculations of the hydrodynamics and self-gravitational forces are relatively straightforward for attaining second-order accuracy. However, in polar coordinates, a second-order calculation of self-gravitational forces is required for matching the second-order accuracy of hydrodynamical schemes. We present a direct algorithm for calculating self-gravitational forces with second-order accuracy without artificial boundary conditions. The Poisson integral in polar coordinates ismore » expressed in a convolution form and the corresponding numerical complexity is nearly linear using a fast Fourier transform. Examples with analytic solutions are used to verify that the truncated error of this algorithm is of second order. The kernel integral around the singularity is applied to modify the particle method. The use of a softening length is avoided and the accuracy of the particle method is significantly improved.« less

Numerical investigations of two-degree-of-freedom vortex-induced vibration in shear flow

NASA Astrophysics Data System (ADS)

Zhang, Hui; Liu, Mengke; Han, Yang; Li, Jian; Gui, Mingyue; Chen, Zhihua

2017-06-01

Exponential-polar coordinates attached to a moving cylinder are used to deduce the stream function-vorticity equations for two-degree-of-freedom vortex-induced vibration, the initial and boundary conditions, and the distribution of the hydrodynamic force, which consists of the vortex-induced force, inertial force, and viscous damping force. The fluid-structure interactions occurring from the motionless cylinder to the steady vibration are investigated numerically, and the variations of the flow field, pressure, lift/drag, and cylinder displacement are discussed. Both the dominant vortex and the cylinder shift, whose effects are opposite, affect the shear layer along the transverse direction and the secondary vortex along the streamwise direction. However, the effect of the cylinder shift is larger than that of the dominant vortices. Therefore, the former dominates the total effects of the flow field. Moreover, the symmetry of the flow field is broken with the increasing shear rate. With the effect of the background vortex, the upper vortices are strengthened, and the lower vortices are weakened; thus, the shear layer and the secondary vortices induced by the upper shedding vortices are strengthened, while the shear layer and the secondary vortices induced by the lower shedding vortices are weakened. Therefore, the amplitudes of the displacement and drag/lift dominated by the upper vortex are larger than those of the displacement and drag/lift dominated by the lower vortex.

Force Control and Its Relation to Timing. Cognitive Science Program, Technical Report No. 86-4.

ERIC Educational Resources Information Center

Keele, Steven W.; And Others

Timing and speed are suggested to be the two general factors of coordination that differentiate people across a variety of motor movements. This study provides evidence for a third general factor of coordination, that of force control. Subjects that exhibit low variability in reproducing a target force with one effector, such as the finger, show…

Linking initial microstructure and local response during quasistatic granular compaction

DOE PAGES

Hurley, R. C.; Lind, J.; Pagan, D. C.; ...

2017-07-24

In this study, we performed experiments combining three-dimensional x-ray diffraction and x-ray computed tomography to explore the relationship between microstructure and local force and strain during quasistatic granular compaction. We found that initial void space around a grain and contact coordination number before compaction can be used to predict regions vulnerable to above-average local force and strain at later stages of compaction. We also found correlations between void space around a grain and coordination number, and between grain stress and maximum interparticle force, at all stages of compaction. Finally, we observed grains that fracture to have an above-average initial localmore » void space and a below-average initial coordination number. In conclusion, our findings provide (1) a detailed description of microstructure evolution during quasistatic granular compaction, (2) an approach for identifying regions vulnerable to large values of strain and interparticle force, and (3) methods for identifying regions of a material with large interparticle forces and coordination numbers from measurements of grain stress and local porosity.« less

BRIEF COMMUNICATION: A note on the Coulomb collision operator in curvilinear coordinates

NASA Astrophysics Data System (ADS)

Goncharov, P. R.

2010-10-01

The dynamic friction force, diffusion tensor, flux density in velocity space and Coulomb collision term are expressed in curvilinear coordinates via Trubnikov potential functions corresponding to each species of a background plasma. For comparison, explicit formulae are given for the dynamic friction force, diffusion tensor and collisional flux density in velocity space in curvilinear coordinates via Rosenbluth potential functions summed over all species of the background plasma.

[Management committees in health services: an empirical study].

PubMed

Cecilio, Luiz Carlos de Oliveira

2010-03-01

The aim of the article, based on field data collected from a continuing education program for primary health clinic administrators, was to analyze the functioning of a health service management strategy called "management committees". Different meanings and operational modalities emerged in the committees. Various antimonies appeared in the way the committees operate (autonomy versus heteronomy, reproduction of "instituted" versus "instituting" processes, and communicative versus instrumental reasoning), thus reflecting the level of complexity in this management mechanism. Healthcare provision per se by the clinics only appeared occasionally on the committees' agenda, which mainly focused on administrative issues. The article suggests that further research is needed on the coordinator's involvement in the field of forces constituting the management committee, besides developing pedagogical strategies to support the clinic coordinators and health teams in building the committees. The primary data were submitted to an epistemological discussion anchored in the idea of double hermeneutics, multiple validation of research results, and the relationship between theory and practice.

Robotic set-up to quantify hand-eye behavior in motor execution and learning of children with autism spectrum disorder.

PubMed

Casellato, Claudia; Gandolla, Marta; Crippa, Alessandro; Pedrocchi, Alessandra

2017-07-01

Autism spectrum disorder (ASD) is a multifaceted neurodevelopmental disorder characterized by a persistence of social and communication impairment, and restricted and repetitive behaviors. However, motor disorders have also been described, but not objectively assessed. Most studies showed inefficient eye-hand coordination and motor learning in children with ASD; in other experiments, mechanisms of acquisition of internal models in self-generated movements appeared to be normal in autism. In this framework, we have developed a robotic protocol, recording gaze and hand data during upper limb tasks, in which a haptic pen-like handle is moved along specific trajectories displayed on the screen. The protocol includes trials of reaching under a perturbing force field and catching moving targets, with or without visual availability of the whole path. We acquired 16 typically-developing scholar-age children and one child with ASD as a case study. Speed-accuracy tradeoff, motor performance, and gaze-hand spatial coordination have been evaluated. Compared to typically developing peers, in the force field sequence, the child with ASD showed an intact but delayed learning, and more variable gazehand patterns. In the catching trials, he showed less efficient movements, but an intact capability of exploiting the available a-priori plan. The proposed protocol represents a powerful tool, easily tunable, for quantitative (longitudinal) assessment, and for subject-tailored training in ASD.

Synthesis, crystal growth, single crystal X-ray analysis and vibrational spectral studies of (2E)-3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one: A combined DFT study

NASA Astrophysics Data System (ADS)

Chidan Kumar, C. S.; Balachandran, V.; Fun, Hoong-Kun; Chandraju, Siddegowda; Quah, Ching Kheng

2015-11-01

A new chalcone derivative, (2E)-3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (a) was synthesized and single crystals were grown by slow evaporation technique. The FT-Raman and FT-IR spectra of the sample were recorded in the region 3500-100 cm-1 and 4000-400 cm-1 respectively. The spectra were interpreted with the aid of normal coordinate analysis, following structure optimizations and force field calculations based on B3LYP/6-31G (d) level of theory. Normal coordinate calculations were performed using the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between the observed and calculated wavenumbers. The total electron density and molecular electrostatic potential surfaces of the molecule were constructed using B3LYP/6-31G (d) method to display electrostatic potential (electron + nuclei) distribution, molecular shape, size, and dipole moments of the molecule. HOMO and LUMO energies were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Global and local reactivity descriptors and dipole moment (μ), static polarizability (α), first order hyperpolarizability (β) and optical gap (ΔE) were also calculated to study the NLO property of our title compound.

Scalar Casimir densities and forces for parallel plates in cosmic string spacetime

NASA Astrophysics Data System (ADS)

Bezerra de Mello, E. R.; Saharian, A. A.; Abajyan, S. V.

2018-04-01

We analyze the Green function, the Casimir densities and forces associated with a massive scalar quantum field confined between two parallel plates in a higher dimensional cosmic string spacetime. The plates are placed orthogonal to the string, and the field obeys the Robin boundary conditions on them. The boundary-induced contributions are explicitly extracted in the vacuum expectation values (VEVs) of the field squared and of the energy-momentum tensor for both the single plate and two plates geometries. The VEV of the energy-momentum tensor, in additional to the diagonal components, contains an off diagonal component corresponding to the shear stress. The latter vanishes on the plates in special cases of Dirichlet and Neumann boundary conditions. For points outside the string core the topological contributions in the VEVs are finite on the plates. Near the string the VEVs are dominated by the boundary-free part, whereas at large distances the boundary-induced contributions dominate. Due to the nonzero off diagonal component of the vacuum energy-momentum tensor, in addition to the normal component, the Casimir forces have nonzero component parallel to the boundary (shear force). Unlike the problem on the Minkowski bulk, the normal forces acting on the separate plates, in general, do not coincide if the corresponding Robin coefficients are different. Another difference is that in the presence of the cosmic string the Casimir forces for Dirichlet and Neumann boundary conditions differ. For Dirichlet boundary condition the normal Casimir force does not depend on the curvature coupling parameter. This is not the case for other boundary conditions. A new qualitative feature induced by the cosmic string is the appearance of the shear stress acting on the plates. The corresponding force is directed along the radial coordinate and vanishes for Dirichlet and Neumann boundary conditions. Depending on the parameters of the problem, the radial component of the shear force can be either positive or negative.

Structural Insights and the Surprisingly Low Mechanical Stability of the Au-S Bond in the Gold-Specific Protein GolB.

PubMed

Wei, Wei; Sun, Yang; Zhu, Mingli; Liu, Xiangzhi; Sun, Peiqing; Wang, Feng; Gui, Qiu; Meng, Wuyi; Cao, Yi; Zhao, Jing

2015-12-16

The coordination bond between gold and sulfur (Au-S) has been widely studied and utilized in many fields. However, detailed investigations on the basic nature of this bond are still lacking. A gold-specific binding protein, GolB, was recently identified, providing a unique opportunity for the study of the Au-S bond at the molecular level. We probed the mechanical strength of the gold-sulfur bond in GolB using single-molecule force spectroscopy. We measured the rupture force of the Au-S bond to be 165 pN, much lower than Au-S bonds measured on different gold surfaces (∼1000 pN). We further solved the structures of apo-GolB and Au(I)-GolB complex using X-ray crystallography. These structures showed that the average Au-S bond length in GolB is much longer than the reported average value of Au-S bonds. Our results highlight the dramatic influence of the unique biological environment on the stability and strength of metal coordination bonds in proteins.

The average magnetic field draping and consistent plasma properties of the Venus magnetotail

NASA Technical Reports Server (NTRS)

Mccomas, D. J.; Spence, H. E.; Russell, C. T.; Saunders, M. A.

1986-01-01

The detailed average draping pattern of the magnetic field in the deep Venus magnetotail is examined. The variability of the data ordered by spatial location is studied, and the groundwork is laid for developing a coordinate system which measured locations with respect to the tail structures. The reconstruction of the tail in the presence of flapping using a new technique is shown, and the average variations in the field components are examined, including the average field vectors, cross-tail current density distribution, and J x B forces as functions of location across the tail. The average downtail velocity is derived as a function of distance, and a simple model based on the field variations is defined from which the average plasma acceleration is obtained as a function of distance, density, and temperature.

Transport coefficients for the shear dynamo problem at small Reynolds numbers.

PubMed

Singh, Nishant K; Sridhar, S

2011-05-01

We build on the formulation developed in S. Sridhar and N. K. Singh [J. Fluid Mech. 664, 265 (2010)] and present a theory of the shear dynamo problem for small magnetic and fluid Reynolds numbers, but for arbitrary values of the shear parameter. Specializing to the case of a mean magnetic field that is slowly varying in time, explicit expressions for the transport coefficients α(il) and η(il) are derived. We prove that when the velocity field is nonhelical, the transport coefficient α(il) vanishes. We then consider forced, stochastic dynamics for the incompressible velocity field at low Reynolds number. An exact, explicit solution for the velocity field is derived, and the velocity spectrum tensor is calculated in terms of the Galilean-invariant forcing statistics. We consider forcing statistics that are nonhelical, isotropic, and delta correlated in time, and specialize to the case when the mean field is a function only of the spatial coordinate X(3) and time τ; this reduction is necessary for comparison with the numerical experiments of A. Brandenburg, K. H. Rädler, M. Rheinhardt, and P. J. Käpylä [Astrophys. J. 676, 740 (2008)]. Explicit expressions are derived for all four components of the magnetic diffusivity tensor η(il)(τ). These are used to prove that the shear-current effect cannot be responsible for dynamo action at small Re and Rm, but for all values of the shear parameter. © 2011 American Physical Society

Transport coefficients for the shear dynamo problem at small Reynolds numbers

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

Singh, Nishant K.; Joint Astronomy Programme, Indian Institute of Science, Bangalore 560 012; Sridhar, S.

2011-05-15

We build on the formulation developed in S. Sridhar and N. K. Singh [J. Fluid Mech. 664, 265 (2010)] and present a theory of the shear dynamo problem for small magnetic and fluid Reynolds numbers, but for arbitrary values of the shear parameter. Specializing to the case of a mean magnetic field that is slowly varying in time, explicit expressions for the transport coefficients {alpha}{sub il} and {eta}{sub iml} are derived. We prove that when the velocity field is nonhelical, the transport coefficient {alpha}{sub il} vanishes. We then consider forced, stochastic dynamics for the incompressible velocity field at low Reynoldsmore » number. An exact, explicit solution for the velocity field is derived, and the velocity spectrum tensor is calculated in terms of the Galilean-invariant forcing statistics. We consider forcing statistics that are nonhelical, isotropic, and delta correlated in time, and specialize to the case when the mean field is a function only of the spatial coordinate X{sub 3} and time {tau}; this reduction is necessary for comparison with the numerical experiments of A. Brandenburg, K. H. Raedler, M. Rheinhardt, and P. J. Kaepylae [Astrophys. J. 676, 740 (2008)]. Explicit expressions are derived for all four components of the magnetic diffusivity tensor {eta}{sub ij}({tau}). These are used to prove that the shear-current effect cannot be responsible for dynamo action at small Re and Rm, but for all values of the shear parameter.« less

All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins.

PubMed

Arnautova, Yelena A; Abagyan, Ruben; Totrov, Maxim

2015-05-12

We present an extension of the all-atom internal-coordinate force field, ICMFF, that allows for simulation of heterogeneous systems including hexopyranose saccharides and glycan chains in addition to proteins. A library of standard glycan geometries containing α- and β-anomers of the most common hexapyranoses, i.e., d-galactose, d-glucose, d-mannose, d-xylose, l-fucose, N -acetylglucosamine, N -acetylgalactosamine, sialic, and glucuronic acids, is created based on the analysis of the saccharide structures reported in the Cambridge Structural Database. The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. The ϕ/ψ torsional parameters for different types of glycosidic linkages are developed using model compounds containing the key atoms in the full carbohydrates, i.e., glycosidic-linked tetrahydropyran-cyclohexane dimers. Target data for parameter optimization include two-dimensional energy surfaces corresponding to the ϕ/ψ glycosidic dihedral angles in the disaccharide analogues, as determined by quantum mechanical MP2/6-31G** single-point energies on HF/6-31G** optimized structures. To achieve better agreement with the observed geometries of glycosidic linkages, the bond angles at the O-linkage atoms are added to the internal variable set and the corresponding bond bending energy term is parametrized using quantum mechanical data. The resulting force field is validated on glycan chains of 1-12 residues from a set of high-resolution X-ray glycoprotein structures based on heavy atom root-mean-square deviations of the lowest-energy glycan conformations generated by the biased probability Monte Carlo (BPMC) molecular mechanics simulations from the native structures. The appropriate BPMC distributions for monosaccharide-monosaccharide and protein-glycan linkages are derived from the extensive analysis of conformational properties of glycoprotein structures reported in the Protein Data Bank. Use of the BPMC search leads to significant improvements in sampling efficiency for glycan simulations. Moreover, good agreement with the X-ray glycoprotein structures is achieved for all glycan chain lengths. Thus, average/median RMSDs are 0.81/0.68 Å for one-residue glycans and 1.32/1.47 Å for three-residue glycans. RMSD from the native structure for the lowest-energy conformation of the 12-residue glycan chain (PDB ID 3og2) is 1.53 Å. Additionally, results obtained for free short oligosaccharides using the new force field are in line with the available experimental data, i.e., the most populated conformations in solution are predicted to be the lowest energy ones. The newly developed parameters allow for the accurate modeling of linear and branched hexopyranose glycosides in heterogeneous systems.

Lagrangian equations of motion of particles and photons in a Schwarzschild field

NASA Astrophysics Data System (ADS)

Ritus, V. I.

2015-11-01

The equations of motion of a particle in the gravitational field of a black hole are considered in a formulation that uses generalized coordinates, velocities, and accelerations and is convenient for finding the integrals of motion. The equations are rewritten in terms of the physical velocities and accelerations measured in the Schwarzschild frame by a stationary observer using proper local length and time standards. The attractive force due to the field and the centripetal acceleration of a particle is proportional to the particle kinetic energy m/\\sqrt{1 - v^2}, consistently with the fact that the particle kinetic energy and the photon energy \\hbarω in the field increase by the same factor compared with their values without a field. The attraction exerted on particles and photons by a gravitational field source is proportional to their kinetic energies. The particle trajectory in the ultrarelativistic limit v \\to 1 coincides with the photon trajectory.

Modeling and Simulation Network Data Standards

DTIC Science & Technology

2011-09-30

COMBATXXI Movement Logger Data Output Dictionary. Field # Geocentric Coordinates (GCC) Heading Geodetic Coordinates (GDC) Heading Universal...B-8 Field # Geocentric Coordinates (GCC) Heading Geodetic Coordinates (GDC) Heading Universal Transverse Mercator (UTM) Heading...FKSM Fort Knox Supplemental Material FM field manual GCC geocentric coordinates GDC geodetic coordinates GIG global information grid

Social forces for team coordination in ball possession game

NASA Astrophysics Data System (ADS)

Yokoyama, Keiko; Shima, Hiroyuki; Fujii, Keisuke; Tabuchi, Noriyuki; Yamamoto, Yuji

2018-02-01

Team coordination is a basic human behavioral trait observed in many real-life communities. To promote teamwork, it is important to cultivate social skills that elicit team coordination. In the present work, we consider which social skills are indispensable for individuals performing a ball possession game in soccer. We develop a simple social force model that describes the synchronized motion of offensive players. Comparing the simulation results with experimental observations, we uncovered that the cooperative social force, a measure of perception skill, has the most important role in reproducing the harmonized collective motion of experienced players in the task. We further developed an experimental tool that facilitates real players' perceptions of interpersonal distance, revealing that the tool improves novice players' motions as if the cooperative social force were imposed.

Asymmetric interlimb transfer of concurrent adaptation to opposing dynamic forces

PubMed Central

Miall, R. C.; Woolley, D. G.

2007-01-01

Interlimb transfer of a novel dynamic force has been well documented. It has also been shown that unimanual adaptation to opposing novel environments is possible if they are associated with different workspaces. The main aim of this study was to test if adaptation to opposing velocity dependent viscous forces with one arm could improve the initial performance of the other arm. The study also examined whether this interlimb transfer occurred across an extrinsic, spatial, coordinative system or an intrinsic, joint based, coordinative system. Subjects initially adapted to opposing viscous forces separated by target location. Our measure of performance was the correlation between the speed profiles of each movement within a force condition and an ‘average’ trajectory within null force conditions. Adaptation to the opposing forces was seen during initial acquisition with a significantly improved coefficient in epoch eight compared to epoch one. We then tested interlimb transfer from the dominant to non-dominant arm (D → ND) and vice-versa (ND → D) across either an extrinsic or intrinsic coordinative system. Interlimb transfer was only seen from the dominant to the non-dominant limb across an intrinsic coordinative system. These results support previous studies involving adaptation to a single dynamic force but also indicate that interlimb transfer of multiple opposing states is possible. This suggests that the information available at the level of representation allowing interlimb transfer can be more intricate than a general movement goal or a single perceived directional error. PMID:17703286

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

PubMed Central

2015-01-01

Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K+, Na+, and Ca2+ remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key electrostatic properties of the protein sites and the importance of specific ion-protein interactions. One of the most interesting findings is that secondary coordination shells of proteins are noticeably perturbed in a cation-dependent manner, showing significant delocalization and long-range effects of charge transfer and polarization upon binding Ca2+. PMID:26574284

Simulation of carbohydrates, from molecular docking to dynamics in water.

PubMed

Sapay, Nicolas; Nurisso, Alessandra; Imberty, Anne

2013-01-01

Modeling of carbohydrates is particularly challenging because of the variety of structures resulting for the high number of monosaccharides and possible linkages and also because of their intrinsic flexibility. The development of carbohydrate parameters for molecular modeling is still an active field. Nowadays, main carbohydrates force fields are GLYCAM06, CHARMM36, and GROMOS 45A4. GLYCAM06 includes the largest choice of compounds and is compatible with the AMBER force fields and associated. Furthermore, AMBER includes tools for the implementation of new parameters. When looking at protein-carbohydrate interaction, the choice of the starting structure is of importance. Such complex can be sometimes obtained from the Protein Data Bank-although the stereochemistry of sugars may require some corrections. When no experimental data is available, molecular docking simulation is generally used to the obtain protein-carbohydrate complex coordinates. As molecular docking parameters are not specifically dedicated to carbohydrates, inaccuracies should be expected, especially for the docking of polysaccharides. This issue can be addressed at least partially by combining molecular docking with molecular dynamics simulation in water.

The Effects of Forced Coordination on Organizational Interrelationships and Services to Clients.

ERIC Educational Resources Information Center

Mahoney, Kevin J.

The mechanisms and sub-processes of forced coordination and their effects on interorganizational relationships and on services delivered to elderly and disabled clients in a rural community were examined. Participant observations gathered over 18 months and buttressed with information available from historical and case records from the…

An atomistic fingerprint algorithm for learning ab initio molecular force fields

NASA Astrophysics Data System (ADS)

Tang, Yu-Hang; Zhang, Dongkun; Karniadakis, George Em

2018-01-01

Molecular fingerprints, i.e., feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we present the density-encoded canonically aligned fingerprint algorithm, which is robust and efficient, for fitting per-atom scalar and vector quantities. The fingerprint is essentially a continuous density field formed through the superimposition of smoothing kernels centered on the atoms. Rotational invariance of the fingerprint is achieved by aligning, for each fingerprint instance, the neighboring atoms onto a local canonical coordinate frame computed from a kernel minisum optimization procedure. We show that this approach is superior over principal components analysis-based methods especially when the atomistic neighborhood is sparse and/or contains symmetry. We propose that the "distance" between the density fields be measured using a volume integral of their pointwise difference. This can be efficiently computed using optimal quadrature rules, which only require discrete sampling at a small number of grid points. We also experiment on the choice of weight functions for constructing the density fields and characterize their performance for fitting interatomic potentials. The applicability of the fingerprint is demonstrated through a set of benchmark problems.

Pushing, pulling and electromagnetic radiation force cloaking by a pair of conducting cylindrical particles

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2018-02-01

The present analysis shows that two conducting cylindrical particles illuminated by an axially-polarized electric field of plane progressive waves at arbitrary incidence will attract, repel or become totally cloaked (i.e., invisible to the transfer of linear momentum carried by the incident waves), depending on their sizes, the interparticle distance as well as the angle of incidence of the incident field. Based on the rigorous multipole expansion method and the translational addition theorem of cylindrical wave functions, the electromagnetic (EM) radiation forces arising from multiple scattering effects between a pair of perfectly conducting cylindrical particles of circular cross-sections are derived and computed. An effective incident field on a particular particle is determined first, and used subsequently with its corresponding scattered field to derive the closed-form analytical expressions for the radiation force vector components. The mathematical expressions for the EM radiation force components (i.e. longitudinal and transverse) are exact, and have been formulated in partial-wave series expansions in cylindrical coordinates involving the angle of incidence, the interparticle distance and the expansion coefficients. Numerical examples illustrate the analysis for two perfectly conducting circular cylinders in a homogeneous nonmagnetic medium of wave propagation. The computations for the dimensionless radiation force functions are performed with particular emphasis on varying the angle of incidence, the interparticle distance, and the sizes of the particles. Depending on the interparticle distance and angle of incidence, the cylinders yield total neutrality (or invisibility); they experience no force and become unresponsive to the transfer of the EM linear momentum due to multiple scattering cancellation effects. Moreover, pushing or pulling EM forces between the two cylinders arise depending on the interparticle distance, the angle of incidence and their size parameters. This study provides a complete analytical method and computations for the longitudinal and transverse radiation force components in the multiple scattering of EM plane progressive waves with potential applications in particle manipulation, optically-engineered metamaterials with reconfigurable periodicities and cloaking devices to name a few examples.

KSC-65P-0205

NASA Image and Video Library

1965-11-06

CAPE KENNEDY, Fla. -- At Cape Kennedy Air Force Station in Florida, a thrust augmented improved Delta lifts off with a three hundred eighty five pound geodetic Explorer spacecraft, designated GEOS-A. The spacecraft contains five geodetic instrumentation systems to provide simultaneous measurements that scientists require to establish a more precise model of the Earth's gravitational field, and to map a world coordinate system relating points on, or near the surface to the common center of mass. This will be the first launch for the improved Delta second stage. Photo Credit: NASA

Parallel Tempering of Dark Matter from the Ebola Virus Proteome: Comparison of CHARMM36m and CHARMM22 Force Fields with Implicit Solvent and Coarse Grained Model

DTIC Science & Technology

2017-08-10

simulation models the conformational plasticity along the helix-forming reaction coordinate was limited by free - energy barriers. By comparison the coarse...revealed. The latter becomes evident in comparing the energy Z-score landscapes , where CHARMM22 simulation shows a manifold of shuttling...solvent simulations of calculating the charging free energy of protein conformations.33 Deviation to the protocol by modification of Born radii

DFT calculations of the structures and vibrational spectra of the [Fe(bpy) 3] 2+ and [Ru(bpy) 3] 2+ complexes

NASA Astrophysics Data System (ADS)

Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

2008-09-01

Structures of the [M(bpy) 3] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1E MLCT excited state.

Coherent synchrotron radiation by electrons moving on circular orbits

DOE PAGES

Cai, Yunhai

2017-06-14

Here, we study coherent synchrotron radiation by electrons in the Frenet-Serret coordinate system with a constant curvature 1/ρ. Based on the Hamiltonian in the Courant-Synder theory of particle accelerators, we find in general that the transverse force is essentially the Lorentz force but with a substitution of the transverse magnetic field B x,y → (1+x/ρ)B x,y, where x and y are the transverse positions. The curvature term provides us a key to derive the point-charge wakefield explicitly in terms of the incomplete elliptic integrals of the first and second kind, resulting in a steady-state theory of the coherent synchrotron radiationmore » in two-dimensional free space.« less

On Verifying Currents and Other Features in the Hawaiian Islands Region Using Fully Coupled Ocean/Atmosphere Mesoscale Prediction System Compared to Global Ocean Model and Ocean Observations

NASA Astrophysics Data System (ADS)

Jessen, P. G.; Chen, S.

2014-12-01

This poster introduces and evaluates features concerning the Hawaii, USA region using the U.S. Navy's fully Coupled Ocean/Atmosphere Mesoscale Prediction System (COAMPS-OS™) coupled to the Navy Coastal Ocean Model (NCOM). It also outlines some challenges in verifying ocean currents in the open ocean. The system is evaluated using in situ ocean data and initial forcing fields from the operational global Hybrid Coordinate Ocean Model (HYCOM). Verification shows difficulties in modelling downstream currents off the Hawaiian islands (Hawaii's wake). Comparing HYCOM to NCOM current fields show some displacement of small features such as eddies. Generally, there is fair agreement from HYCOM to NCOM in salinity and temperature fields. There is good agreement in SSH fields.

Conference on Standards for the Interoperability of Defense Simulations (2nd) Held in Orlando, Florida on 15-17 January 1990. Volume 3. Position Papers

DTIC Science & Technology

1990-01-01

major part of Europe and include We recommend adoption of a Cartesian geocentric participation by Army, Air Force and Navy forces. In coordinate...The coordinate system chosen is the World Geodetic surface. For example, a location on a beach may be System, an Earth-centered ( geocentric ), Earth...toPlane Is W Figure 4. Universal Polar Stereographic (UPS) Projection 3. 0 ASSUMPTIONS 1. Geocentric coordinates: Earth geodetic centered, Earth-fixed

Development of a coordinate measuring machine (CMM) touch probe using a multi-axis force sensor

NASA Astrophysics Data System (ADS)

Park, Jae-jun; Kwon, Kihwan; Cho, Nahmgyoo

2006-09-01

Traditional touch trigger probes are widely used on most commercial coordinate measuring machines (CMMs). However, the CMMs with these probes have a systematic error due to the shape of the probe tip and elastic deformation of the stylus resulting from contact pressure with the specimen. In this paper, a new touch probe with a three degrees-of-freedom force sensor is proposed. From relationships between an obtained contact force vector and the geometric shape of the probe, it is possible to calculate the coordinates of the exact probe-specimen contact points. An empirical model of the probe is applied to calculate the coordinates of the contact points and the amount of pretravel. With the proposed probing system, the measuring error induced by the indeterminateness of the probe-specimen contact point and the pretravel can be estimated and compensated for successfully.

Archimedes' Principle in General Coordinates

ERIC Educational Resources Information Center

Ridgely, Charles T.

2010-01-01

Archimedes' principle is well known to state that a body submerged in a fluid is buoyed up by a force equal to the weight of the fluid displaced by the body. Herein, Archimedes' principle is derived from first principles by using conservation of the stress-energy-momentum tensor in general coordinates. The resulting expression for the force is…

The force pyramid: a spatial analysis of force application during virtual reality brain tumor resection.

PubMed

Azarnoush, Hamed; Siar, Samaneh; Sawaya, Robin; Zhrani, Gmaan Al; Winkler-Schwartz, Alexander; Alotaibi, Fahad Eid; Bugdadi, Abdulgadir; Bajunaid, Khalid; Marwa, Ibrahim; Sabbagh, Abdulrahman Jafar; Del Maestro, Rolando F

2017-07-01

OBJECTIVE Virtual reality simulators allow development of novel methods to analyze neurosurgical performance. The concept of a force pyramid is introduced as a Tier 3 metric with the ability to provide visual and spatial analysis of 3D force application by any instrument used during simulated tumor resection. This study was designed to answer 3 questions: 1) Do study groups have distinct force pyramids? 2) Do handedness and ergonomics influence force pyramid structure? 3) Are force pyramids dependent on the visual and haptic characteristics of simulated tumors? METHODS Using a virtual reality simulator, NeuroVR (formerly NeuroTouch), ultrasonic aspirator force application was continually assessed during resection of simulated brain tumors by neurosurgeons, residents, and medical students. The participants performed simulated resections of 18 simulated brain tumors with different visual and haptic characteristics. The raw data, namely, coordinates of the instrument tip as well as contact force values, were collected by the simulator. To provide a visual and qualitative spatial analysis of forces, the authors created a graph, called a force pyramid, representing force sum along the z-coordinate for different xy coordinates of the tool tip. RESULTS Sixteen neurosurgeons, 15 residents, and 84 medical students participated in the study. Neurosurgeon, resident and medical student groups displayed easily distinguishable 3D "force pyramid fingerprints." Neurosurgeons had the lowest force pyramids, indicating application of the lowest forces, followed by resident and medical student groups. Handedness, ergonomics, and visual and haptic tumor characteristics resulted in distinct well-defined 3D force pyramid patterns. CONCLUSIONS Force pyramid fingerprints provide 3D spatial assessment displays of instrument force application during simulated tumor resection. Neurosurgeon force utilization and ergonomic data form a basis for understanding and modulating resident force application and improving patient safety during tumor resection.

Proximal arm kinematics affect grip force-load force coordination

PubMed Central

Vermillion, Billy C.; Lum, Peter S.

2015-01-01

During object manipulation, grip force is coordinated with load force, which is primarily determined by object kinematics. Proximal arm kinematics may affect grip force control, as proximal segment motion could affect control of distal hand muscles via biomechanical and/or neural pathways. The aim of this study was to investigate the impact of proximal kinematics on grip force modulation during object manipulation. Fifteen subjects performed three vertical lifting tasks that involved distinct proximal kinematics (elbow/shoulder), but resulted in similar end-point (hand) trajectories. While temporal coordination of grip and load forces remained similar across the tasks, proximal kinematics significantly affected the grip force-to-load force ratio (P = 0.042), intrinsic finger muscle activation (P = 0.045), and flexor-extensor ratio (P < 0.001). Biomechanical coupling between extrinsic hand muscles and the elbow joint cannot fully explain the observed changes, as task-related changes in intrinsic hand muscle activation were greater than in extrinsic hand muscles. Rather, between-task variation in grip force (highest during task 3) appears to contrast to that in shoulder joint velocity/acceleration (lowest during task 3). These results suggest that complex neural coupling between the distal and proximal upper extremity musculature may affect grip force control during movements, also indicated by task-related changes in intermuscular coherence of muscle pairs, including intrinsic finger muscles. Furthermore, examination of the fingertip force showed that the human motor system may attempt to reduce variability in task-relevant motor output (grip force-to-load force ratio), while allowing larger fluctuations in output less relevant to task goal (shear force-to-grip force ratio). PMID:26289460

Changes in Muscle and Joint Coordination in Learning to Direct Forces

PubMed Central

Hasson, Christopher J.; Caldwell, Graham E.; van Emmerik, Richard E.A.

2008-01-01

While it has been suggested that biarticular muscles have a specialized role in directing external reaction forces, it is unclear how humans learn to coordinate mono- and bi-articular muscles to perform force-directing tasks. Subjects were asked to direct pedal forces in a specified target direction during one-legged cycling. We expected that with practice, performance improvement would be associated with specific changes in joint torque patterns and mono- and bi-articular muscular coordination. Nine male subjects practiced pedaling an ergometer with only their left leg, and were instructed to always direct their applied pedal force perpendicular to the crank arm (target direction) and to maintain a constant pedaling speed. After a single practice session, the mean error between the applied and target pedal force directions decreased significantly. This improved performance was accompanied by a significant decrease in the amount of ankle angular motion and a smaller increase in knee and hip angular motion. This coincided with a re-organization of lower extremity joint torques, with a decrease in ankle plantarflexor torque and an increase in knee and hip flexor torques. Changes were seen in both mono- and bi-articular muscle activity patterns. The monoarticular muscles exhibited greater alterations, and appeared to contribute to both mechanical work and force directing. With practice, a loosening of the coupling between biarticular thigh muscle activation and joint torque co-regulation was observed. The results demonstrated that subjects were able to learn a complex and dynamic force-directing task by changing the direction of their applied pedal forces through re-organization of joint torque patterns and mono- and bi-articular muscle coordination. PMID:18405988

Changes in muscle and joint coordination in learning to direct forces.

PubMed

Hasson, Christopher J; Caldwell, Graham E; van Emmerik, Richard E A

2008-08-01

While it has been suggested that bi-articular muscles have a specialized role in directing external reaction forces, it is unclear how humans learn to coordinate mono- and bi-articular muscles to perform force-directing tasks. Participants were asked to direct pedal forces in a specified target direction during one-legged cycling. We expected that with practice, performance improvement would be associated with specific changes in joint torque patterns and mono- and bi-articular muscular coordination. Nine male participants practiced pedaling an ergometer with only their left leg, and were instructed to always direct their applied pedal force perpendicular to the crank arm (target direction) and to maintain a constant pedaling speed. After a single practice session, the mean error between the applied and target pedal force directions decreased significantly. This improved performance was accompanied by a significant decrease in the amount of ankle angular motion and a smaller increase in knee and hip angular motion. This coincided with a re-organization of lower extremity joint torques, with a decrease in ankle plantarflexor torque and an increase in knee and hip flexor torques. Changes were seen in both mono- and bi-articular muscle activity patterns. The mono-articular muscles exhibited greater alterations, and appeared to contribute to both mechanical work and force-directing. With practice, a loosening of the coupling between bi-articular thigh muscle activation and joint torque co-regulation was observed. The results demonstrated that participants were able to learn a complex and dynamic force-directing task by changing the direction of their applied pedal forces through re-organization of joint torque patterns and mono- and bi-articular muscle coordination.

Grip force coordination during bimanual tasks in unilateral cerebral palsy.

PubMed

Islam, Mominul; Gordon, Andrew M; Sköld, Annika; Forssberg, Hans; Eliasson, Ann-Christin

2011-10-01

The aim of the study was to investigate coordination of fingertip forces during an asymmetrical bimanual task in children with unilateral cerebral palsy (CP). Twelve participants (six males, six females; mean age 14y 4mo, SD 3.3y; range 9-20y;) with unilateral CP (eight right-sided, four left-sided) and 15 age-matched typically developing participants (five males, 10 females; mean age 14y 3mo, SD 2.9y; range 9-18y,) were included. Participants were instructed to hold custom-made grip devices in each hand and place one device on top of the other. The grip force and load force were recorded simultaneously in both hands. Temporal coordination between the two hands was impaired in the participants with CP (compared with that in typically developing participants), that is they initiated the task by decreasing grip force in the releasing hand before increasing the force in the holding hand. The grip force increase in the holding hand was also smaller in participants with CP (involved hand/non-dominant hand releasing, p<0.001; non-involved hand/dominant hand releasing, p=0.007), indicating deficient scaling of force amplitude. The impairment was greater when participants with CP used their non-involved hand as the holding hand. Temporal coordination and scaling of fingertip forces were impaired in both hands in participants with CP. The non-involved hand was strongly affected by activity in the involved hand, which may explain why children with unilateral CP prefer to use only one hand during tasks that are typically performed with both hands. © The Authors. Developmental Medicine & Child Neurology © 2011 Mac Keith Press.

Coordination of hand shape.

PubMed

Pesyna, Colin; Pundi, Krishna; Flanders, Martha

2011-03-09

The neural control of hand movement involves coordination of the sensory, motor, and memory systems. Recent studies have documented the motor coordinates for hand shape, but less is known about the corresponding patterns of somatosensory activity. To initiate this line of investigation, the present study characterized the sense of hand shape by evaluating the influence of differences in the amount of grasping or twisting force, and differences in forearm orientation. Human subjects were asked to use the left hand to report the perceived shape of the right hand. In the first experiment, six commonly grasped items were arranged on the table in front of the subject: bottle, doorknob, egg, notebook, carton, and pan. With eyes closed, subjects used the right hand to lightly touch, forcefully support, or imagine holding each object, while 15 joint angles were measured in each hand with a pair of wired gloves. The forces introduced by supporting or twisting did not influence the perceptual report of hand shape, but for most objects, the report was distorted in a consistent manner by differences in forearm orientation. Subjects appeared to adjust the intrinsic joint angles of the left hand, as well as the left wrist posture, so as to maintain the imagined object in its proper spatial orientation. In a second experiment, this result was largely replicated with unfamiliar objects. Thus, somatosensory and motor information appear to be coordinated in an object-based, spatial-coordinate system, sensitive to orientation relative to gravitational forces, but invariant to grasp forcefulness.

Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms.

PubMed

Sulimov, Alexey V; Zheltkov, Dmitry A; Oferkin, Igor V; Kutov, Danil C; Katkova, Ekaterina V; Tyrtyshnikov, Eugene E; Sulimov, Vladimir B

2017-01-01

We present the novel docking algorithm based on the Tensor Train decomposition and the TT-Cross global optimization. The algorithm is applied to the docking problem with flexible ligand and moveable protein atoms. The energy of the protein-ligand complex is calculated in the frame of the MMFF94 force field in vacuum. The grid of precalculated energy potentials of probe ligand atoms in the field of the target protein atoms is not used. The energy of the protein-ligand complex for any given configuration is computed directly with the MMFF94 force field without any fitting parameters. The conformation space of the system coordinates is formed by translations and rotations of the ligand as a whole, by the ligand torsions and also by Cartesian coordinates of the selected target protein atoms. Mobility of protein and ligand atoms is taken into account in the docking process simultaneously and equally. The algorithm is realized in the novel parallel docking SOL-P program and results of its performance for a set of 30 protein-ligand complexes are presented. Dependence of the docking positioning accuracy is investigated as a function of parameters of the docking algorithm and the number of protein moveable atoms. It is shown that mobility of the protein atoms improves docking positioning accuracy. The SOL-P program is able to perform docking of a flexible ligand into the active site of the target protein with several dozens of protein moveable atoms: the native crystallized ligand pose is correctly found as the global energy minimum in the search space with 157 dimensions using 4700 CPU ∗ h at the Lomonosov supercomputer.

Linear magnetic spring and spring/motor combination

NASA Technical Reports Server (NTRS)

Patt, Paul J. (Inventor); Stolfi, Fred R. (Inventor)

1991-01-01

A magnetic spring, or a spring and motor combination, providing a linear spring force characteristic in each direction from a neutral position, in which the spring action may occur for any desired coordinate of a typical orthogonal coordinate system. A set of magnets are disposed, preferably symmetrically about a coordinate axis, poled orthogonally to the desired force direction. A second set of magnets, respectively poled opposite the first set, are arranged on the sprung article. The magnets of one of the sets are spaced a greater distance apart than those of the other, such that an end magnet from each set forms a pair having preferably planar faces parallel to the direction of spring force, the faces being offset so that in a neutral position the outer edge of the closer spaced magnet set is aligned with the inner edge of the greater spaced magnet set. For use as a motor, a coil can be arranged with conductors orthogonal to both the magnet pole directions and the direction of desired spring force, located across from the magnets of one set and fixed with respect to the magnets of the other set. In a cylindrical coordinate system having axial spring force, the magnets are radially poled and motor coils are concentric with the cylinder axis.

Delayed response and biosonar perception explain movement coordination in trawling bats.

PubMed

Giuggioli, Luca; McKetterick, Thomas J; Holderied, Marc

2015-03-01

Animal coordinated movement interactions are commonly explained by assuming unspecified social forces of attraction, repulsion and alignment with parameters drawn from observed movement data. Here we propose and test a biologically realistic and quantifiable biosonar movement interaction mechanism for echolocating bats based on spatial perceptual bias, i.e. actual sound field, a reaction delay, and observed motor constraints in speed and acceleration. We found that foraging pairs of bats flying over a water surface swapped leader-follower roles and performed chases or coordinated manoeuvres by copying the heading a nearby individual has had up to 500 ms earlier. Our proposed mechanism based on the interplay between sensory-motor constraints and delayed alignment was able to recreate the observed spatial actor-reactor patterns. Remarkably, when we varied model parameters (response delay, hearing threshold and echolocation directionality) beyond those observed in nature, the spatio-temporal interaction patterns created by the model only recreated the observed interactions, i.e. chases, and best matched the observed spatial patterns for just those response delays, hearing thresholds and echolocation directionalities found to be used by bats. This supports the validity of our sensory ecology approach of movement coordination, where interacting bats localise each other by active echolocation rather than eavesdropping.

Toward an Increased Understanding of the Singularity Expansion Method.

DTIC Science & Technology

1980-12-01

distribution unlimited. DTIC AIR-FORCE WEAPONS LABORATORY ELECTE Air Force Systems Command SJUL 16 18 OmKirtland Air Force Base, NM 87117 S B 82 07...EMP community. This report does not address the applications of the method to EMP system effects, rather we elaborate on the contribution of SEM to an...IL (10) E S where SL =Lim far [GVOE - OEGr2 sinO d~do (11) 15 .1 with 0, , and r being spherical coordinates defined in a coordinate system having

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering.

PubMed

Slepoy, A; Peters, M D; Thompson, A P

2007-11-30

Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters remains an arduous, time-consuming process, relying on expert physical intuition. To address this problem, a functional programming methodology was developed that may enable automated discovery of entirely new force-field functional forms, while simultaneously fitting parameter values. The method uses a combination of genetic programming, Metropolis Monte Carlo importance sampling and parallel tempering, to efficiently search a large space of candidate functional forms and parameters. The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms. Copyright (c) 2007 Wiley Periodicals, Inc.

Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N'-diacetato)-chromium(III): development of vibrationally optimized force field (VOFF).

PubMed

Choi, Jong-Ha; Niketić, Svetozar R; Djordjević, Ivana; Clegg, William; Harrington, Ross W

2012-05-01

The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) Å, β =101.201(9)° and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) Å while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)°, respectively. The crystal structure is stabilized by N-H···O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.

Automating the deconfliction of jamming and spectrum management

NASA Astrophysics Data System (ADS)

Segner, Samuel M.

1988-12-01

Powerful airborne and ground based jammers are being fielded by all services and nations as part of their intelligence/electronic warfare (I/EW) combat capability. For their survivability, these I/EW systems operate far from the FLOT; this creates rather large denial areas to friendly forces when they jam. Manual coordination between IE/W managers and spectrum managers is not practical to take on targets of opportunities or track the intended enemy victims when these victims counter by frequency maneuvers. Two possible architectures, one centralized, the other decentralized, are explored as is the applicability of the electromagnetic compatibility (EMC) software developed for the U.S. Army Automatic Tactical Frequency Engineering System (ATFES) pilot program. The proposed approach is to apply the principles of the Joint Commanders EW Staff (JCEWS). The initial simplified software to demonstrate the computer aided coordination at VHF is explained.

Autonomous navigation system. [gyroscopic pendulum for air navigation

NASA Technical Reports Server (NTRS)

Merhav, S. J. (Inventor)

1981-01-01

An inertial navigation system utilizing a servo-controlled two degree of freedom pendulum to obtain specific force components in the locally level coordinate system is described. The pendulum includes a leveling gyroscope and an azimuth gyroscope supported on a two gimbal system. The specific force components in the locally level coordinate system are converted to components in the geographical coordinate system by means of a single Euler transformation. The standard navigation equations are solved to determine longitudinal and lateral velocities. Finally, vehicle position is determined by a further integration.

Closed Analytic Solution for the Potential and Equations of Motion in the Presence of a Gravitating Oblate Spheroid

NASA Astrophysics Data System (ADS)

Atkinson, William

2008-10-01

A closed analytic solution for the potential due to a gravitating solid oblate spheroid, derived in oblate spheroidal coordinates in this paper, is shown to be much simpler than those obtained either in cylindrical coordinates (MacMillan) or in spherical coordinates (McCullough). The derivation in oblate spheroidal coordinates is also much simpler to follow than those of the MacMillan or McCullough. The potential solution is applied in exacting a closed solution for the equations of motion for an object rolling on the surface of the spheroid subjected only to the gravitational force component tangential to the surface of the spheroid. The exact solution was made possible by the fact that the force can be represented as separable functions of the coordinates only in oblate spheroidal coordinates. The derivation is a good demonstration of the use of curvilinear coordinates to problems in classical mechanics, potential theory, and mathematical physics for both undergraduate and graduate students.

Effects of Visual Feedback and Memory on Unintentional Drifts in Performance During Finger Pressing Tasks

PubMed Central

Solnik, Stanislaw; Qiao, Mu; Latash, Mark L.

2017-01-01

This study tested two hypotheses on the nature of unintentional force drifts elicited by removing visual feedback during accurate force production tasks. The role of working memory (memory hypothesis) was explored in tasks with continuous force production, intermittent force production, and rest intervals over the same time interval. The assumption of unintentional drifts in referent coordinate for the fingertips was tested using manipulations of visual feedback: Young healthy subjects performed accurate steady-state force production tasks by pressing with the two index fingers on individual force sensors with visual feedback on the total force, sharing ratio, both, or none. Predictions based on the memory hypothesis have been falsified. In particular, we observed consistent force drifts to lower force values during continuous force production trials only. No force drift or drifts to higher forces were observed during intermittent force production trials and following rest intervals. The hypotheses based on the idea of drifts in referent finger coordinates have been confirmed. In particular, we observed superposition of two drift processes: A drift of total force to lower magnitudes and a drift of the sharing ratio to 50:50. When visual feedback on total force only was provided, the two finger forces showed drifts in opposite directions. We interpret the findings as evidence for the control of motor actions with changes in referent coordinates for participating effectors. Unintentional drifts in performance are viewed as natural relaxation processes in the involved systems; their typical time reflects stability in the direction of the drift. The magnitude of the drift was higher in the right (dominant) hand, which is consistent with the dynamic dominance hypothesis. PMID:28168396

Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association

PubMed Central

2016-01-01

Potential of mean force (PMF) calculations are used to characterize the free energy landscape of protein–lipid and protein–protein association within membranes. Coarse-grained simulations allow binding free energies to be determined with reasonable statistical error. This accuracy relies on defining a good collective variable to describe the binding and unbinding transitions, and upon criteria for assessing the convergence of the simulation toward representative equilibrium sampling. As examples, we calculate protein–lipid binding PMFs for ANT/cardiolipin and Kir2.2/PIP2, using umbrella sampling on a distance coordinate. These highlight the importance of replica exchange between windows for convergence. The use of two independent sets of simulations, initiated from bound and unbound states, provide strong evidence for simulation convergence. For a model protein–protein interaction within a membrane, center-of-mass distance is shown to be a poor collective variable for describing transmembrane helix–helix dimerization. Instead, we employ an alternative intermolecular distance matrix RMS (DRMS) coordinate to obtain converged PMFs for the association of the glycophorin transmembrane domain. While the coarse-grained force field gives a reasonable Kd for dimerization, the majority of the bound population is revealed to be in a near-native conformation. Thus, the combination of a refined reaction coordinate with improved sampling reveals previously unnoticed complexities of the dimerization free energy landscape. We propose the use of replica-exchange umbrella sampling starting from different initial conditions as a robust approach for calculation of the binding energies in membrane simulations. PMID:27807980

Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association.

PubMed

Domański, Jan; Hedger, George; Best, Robert B; Stansfeld, Phillip J; Sansom, Mark S P

2017-04-20

Potential of mean force (PMF) calculations are used to characterize the free energy landscape of protein-lipid and protein-protein association within membranes. Coarse-grained simulations allow binding free energies to be determined with reasonable statistical error. This accuracy relies on defining a good collective variable to describe the binding and unbinding transitions, and upon criteria for assessing the convergence of the simulation toward representative equilibrium sampling. As examples, we calculate protein-lipid binding PMFs for ANT/cardiolipin and Kir2.2/PIP 2 , using umbrella sampling on a distance coordinate. These highlight the importance of replica exchange between windows for convergence. The use of two independent sets of simulations, initiated from bound and unbound states, provide strong evidence for simulation convergence. For a model protein-protein interaction within a membrane, center-of-mass distance is shown to be a poor collective variable for describing transmembrane helix-helix dimerization. Instead, we employ an alternative intermolecular distance matrix RMS (D RMS ) coordinate to obtain converged PMFs for the association of the glycophorin transmembrane domain. While the coarse-grained force field gives a reasonable K d for dimerization, the majority of the bound population is revealed to be in a near-native conformation. Thus, the combination of a refined reaction coordinate with improved sampling reveals previously unnoticed complexities of the dimerization free energy landscape. We propose the use of replica-exchange umbrella sampling starting from different initial conditions as a robust approach for calculation of the binding energies in membrane simulations.

Electric-field-stimulated protein mechanics

PubMed Central

Hekstra, Doeke R.; White, K. Ian; Socolich, Michael A.; Henning, Robert W.; Šrajer, Vukica; Ranganathan, Rama

2017-01-01

The internal mechanics of proteins—the coordinated motions of amino acids and the pattern of forces constraining these motions—connects protein structure to function. Here we describe a new method combining the application of strong electric field pulses to protein crystals with time-resolved X-ray crystallography to observe conformational changes in spatial and temporal detail. Using a human PDZ domain (LNX2PDZ2) as a model system, we show that protein crystals tolerate electric field pulses strong enough to drive concerted motions on the sub-microsecond timescale. The induced motions are subtle, involve diverse physical mechanisms, and occur throughout the protein structure. The global pattern of electric-field-induced motions is consistent with both local and allosteric conformational changes naturally induced by ligand binding, including at conserved functional sites in the PDZ domain family. This work lays the foundation for comprehensive experimental study of the mechanical basis of protein function. PMID:27926732

Coordination strategies for limb forces during weight-bearing locomotion in normal rats, and in rats spinalized as neonates

PubMed Central

Giszter, Simon F; Davies, Michelle R; Graziani, Virginia

2010-01-01

Some rats spinally transected as neonates (ST rats) achieve weight-supporting independent locomotion. The mechanisms of coordinated hindlimb weight support in such rats are not well understood. To examine these in such ST rats and normal rats, rats with better than 60% of weight supported steps on a treadmill as adults were trained to cross an instrumented runway. Ground reaction forces, coordination of hindlimb and forelimb forces and the motions of the center of pressure were assessed. Normal rats crossed the runway with a diagonal trot. On average hindlimbs bore about 80% of the vertical load carried by forelimbs, although this varied. Forelimbs and hindlimb acted synergistically to generate decelerative and propulsive rostrocaudal forces, which averaged 15% of body weight with maximums of 50% . Lateral forces were very small (<8% of body weight). Center of pressure progressed in jumps along a straight line with mean lateral deviations <1 cm. ST rats hindlimbs bore about 60% of the vertical load of forelimbs, significantly less compared to intact (p<0.05). ST rats showed similar mean rostrocaudal forces, but with significantly larger maximum fluctuations of up to 80% of body weight (p<0.05). Joint force-plate recordings showed forelimbs and hindlimb rostrocaudal forces in ST rats were opposing and significantly different from intact rats (p<0.05). Lateral forces were ~20% of body weight and significantly larger than in normal rats (p<0.05). Center of pressure zig-zagged, with mean lateral deviations of ~ 2cm and a significantly larger range (p<0.05). The haunches were also observed to roll more than normal rats. The locomotor strategy of injured rats using limbs in opposition was presumably less efficient but their complex gait was statically stable. Because forelimbs and hindlimbs acted in opposition, the trunk was held compressed. Force coordination was likely managed largely by the voluntary control in forelimbs and trunk. PMID:18612631

DOWNWARD CATASTROPHE OF SOLAR MAGNETIC FLUX ROPES

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

Zhang, Quanhao; Wang, Yuming; Hu, Youqiu

2016-07-10

2.5-dimensional time-dependent ideal magnetohydrodynamic (MHD) models in Cartesian coordinates were used in previous studies to seek MHD equilibria involving a magnetic flux rope embedded in a bipolar, partially open background field. As demonstrated by these studies, the equilibrium solutions of the system are separated into two branches: the flux rope sticks to the photosphere for solutions at the lower branch but is suspended in the corona for those at the upper branch. Moreover, a solution originally at the lower branch jumps to the upper, as the related control parameter increases and reaches a critical value, and the associated jump ismore » here referred to as an upward catastrophe. The present paper advances these studies in three aspects. First, the magnetic field is changed to be force-free; the system still experiences an upward catastrophe with an increase in each control parameter. Second, under the force-free approximation, there also exists a downward catastrophe, characterized by the jump of a solution from the upper branch to the lower. Both catastrophes are irreversible processes connecting the two branches of equilibrium solutions so as to form a cycle. Finally, the magnetic energy in the numerical domain is calculated. It is found that there exists a magnetic energy release for both catastrophes. The Ampère's force, which vanishes everywhere for force-free fields, appears only during the catastrophes and does positive work, which serves as a major mechanism for the energy release. The implications of the downward catastrophe and its relevance to solar activities are briefly discussed.« less

Free energy from molecular dynamics with multiple constraints

NASA Astrophysics Data System (ADS)

den Otter, W. K.; Briels, W. J.

In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium constant and the reaction rate is the calculation of the free energy as a function of the reaction coordinate. Intuitively the derivative of the free energy is equal to the average force needed to constrain the reaction coordinate to a constant value, but the metric tensor effect of the constraint on the sampled phase space distribution complicates this relation. The appropriately corrected expression for the potential of mean constraint force method (PMCF) for systems in which only the reaction coordinate is constrained was published recently. Here we will consider the general case of a system with multiple constraints. This situation arises when both the reaction coordinate and the 'hard' coordinates are constrained, and also in systems with several reaction coordinates. The obvious advantage of this method over the established thermodynamic integration and free energy perturbation methods is that it avoids the cumbersome introduction of a full set of generalized coordinates complementing the constrained coordinates. Simulations of n -butane and n -pentane in vacuum illustrate the method.

Grip Force Coordination during Bimanual Tasks in Unilateral Cerebral Palsy

ERIC Educational Resources Information Center

Islam, Mominul; Gordon, Andrew M.; Skold, Annika; Forssberg, Hans; Eliasson, Ann-Christin

2011-01-01

Aim: The aim of the study was to investigate coordination of fingertip forces during an asymmetrical bimanual task in children with unilateral cerebral palsy (CP). Method: Twelve participants (six males, six females; mean age 14y 4mo, SD 3.3y; range 9-20y;) with unilateral CP (eight right-sided, four left-sided) and 15 age-matched typically…

Grip Force Control Is Dependent on Task Constraints in Children with and without Developmental Coordination Disorder

ERIC Educational Resources Information Center

Law, Sui-Heung; Lo, Sing Kai; Chow, Susanna; Cheing, Gladys L.Y.

2011-01-01

Excessive grip force (GF) is often found in children with developmental coordination disorder (DCD). However, their GF control may vary when task constraints are imposed upon their motor performance. This study aimed to investigate how their GF control changes in response to task demands, and to examine their tactile sensitivity. Twenty-one…

Coordinating Military Response to Disasters

DTIC Science & Technology

2016-01-22

of two noted natural disasters . Section four analyzes the two options of the affected area National Guard forces and the tailored regional located...recommendations and conclusions. Title Coordinating Military Response to Disasters Thesis Military response to natural disasters is a critical aspect...National Guard forces in response to natural disasters and man-made emergencies such as riots or terrorist attacks.13 The third role is federal

Pulmonary function in children with development coordination disorder.

PubMed

Wu, Sheng K; Cairney, John; Lin, Hsiao-Hui; Li, Yao-Chuen; Song, Tai-Fen

2011-01-01

The purpose of this study was to compare pulmonary function in children with developmental coordination disorder (DCD) with children who are typically developing (TD), and also analyze possible gender differences in pulmonary function between these groups. The Movement ABC test was used to identify the movement coordination ability of children. Two hundred and fifty participants (90 children with DCD and 160 TD children) aged 9-10 years old completed this study. Using the KoKo spirometry, forced vital capacity (FVC) and forced expiratory volume in 1s (FEV(1.0)) were used to measure pulmonary function. The 800-m run was also conducted to assess cardiopulmonary fitness of children in the field. There was a significant difference in pulmonary function between TD children and those with DCD. The values of FVC and FEV(1.0) in TD children were significantly higher than in children with DCD. A significant, but low correlation (r = -0.220, p < .001) was found between total score on the MABC and FVC; similarly, a positive but low correlation (r = 0.252, p < .001) was found between total score on the MABC and the completion time of 800-m run. However, no significant correlation between FVC and the time of 800-m run was found (p > .05). Significant correlations between total score on the MABC and the completion time of the 800-m run (r = 0.352, p < .05) and between FVC and the time of 800-m run (r = -0.285, p < .05) were observed in girls with DCD but not boys with this condition. Based on the results of this study, pulmonary function in children with DCD was significantly lower than that of TD children. The field test, 800-m run, may not be a good indicator to distinguish aerobic ability between children with DCD and those who are TD. It is possible that poor pulmonary function in children with DCD is due to reduced physical activity in this population. Copyright © 2010 Elsevier Ltd. All rights reserved.

Geometry directed self-selection in the coordination-driven self-assembly of irregular supramolecular polygons.

PubMed

Zheng, Yao-Rong; Northrop, Brian H; Yang, Hai-Bo; Zhao, Liang; Stang, Peter J

2009-05-01

The self-assembly of irregular metallo-supramolecular hexagons and parallelograms has been achieved in a self-selective manner upon mixing 120 degrees unsymmetrical dipyridyl ligands with 60 degrees or 120 degrees organoplatinum acceptors in a 1:1 ratio. The polygons have been characterized using (31)P and (1)H multinuclear NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS) as well as X-ray crystallography. Geometric features of the molecular subunits direct the self-selection process, which is supported by molecular force field computations.

Geometry Directed Self-Selection in the Coordination-Driven Self-Assembly of Irregular Supramolecular Polygons

PubMed Central

Zheng, Yao-Rong; Northrop, Brian H; Yang, Hai-Bo; Zhao, Liang; Stang, Peter J.

2009-01-01

The self-assembly of irregular metallo-supramolecular hexagons and parallelograms has been achieved in a self-selective manner upon mixing 120° unsymmetrical dipyridyl ligands with 60° or 120° organoplatinum acceptors in a 1:1 ratio. The polygons have been characterized using 31P and 1H multinuclear NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS), as well as X-ray crystallography. Geometric features of the molecular subunits direct the self-selection process, which is supported by molecular force field computations. PMID:19348444

Final Finding of No Significant Impact Munitions Storage Area at Tyndall Air Force Base, Florida

DTIC Science & Technology

2004-02-11

Medica] Clinic, medical storage Open Space Conservation area, buffer space, undeveloped land Outdoor Recreation Outdoor courts and fields, swimming...tl A FR. TI1.; reh:renc-ed proJe<l i:-. :;uhjet:t to re\\ ie\\\\ b~ Lhc St:ltt. of florida under U1c t \\’󈧑S!nl Zone \\1ttrlunctm.-nt \\cL lb U.S.C. 1451...The Executive Office of the Governor (EOG) coordinates the review of the SCl ’ biennially and, ifneeded, submits revision recommendations to the

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

Han, Sang D.; Borodin, Oleg; Seo, D. M.

Electrolytes with the salt lithium bis(fluorosulfonyl)imide (LiFSI) have been evaluated relative to comparable electrolytes with other lithium salts. Acetonitrile (AN) has been used as a model electrolyte solvent. The information obtained from the thermal phase behavior, solvation/ionic association interactions, quantum chemical (QC) calculations and molecular dynamics (MD) simulations (with an APPLE&P many-body polarizable force field for the LiFSI salt) of the (AN)n-LiFSI mixtures provides detailed insight into the coordination interactions of the FSI- anions and the wide variability noted in the electrolyte transport property (i.e., viscosity and ionic conductivity).

Computational Materials Research

NASA Technical Reports Server (NTRS)

Hinkley, Jeffrey A. (Editor); Gates, Thomas S. (Editor)

1996-01-01

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Destruction of Invariant Surfaces and Magnetic Coordinates for Perturbed Magnetic Fields

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

S.R. Hudson

2003-11-20

Straight-field-line coordinates are constructed for nearly integrable magnetic fields. The coordinates are based on the robust, noble-irrational rotational-transform surfaces, whose existence is determined by an application of Greene's residue criterion. A simple method to locate these surfaces is described. Sequences of surfaces with rotational-transform converging to low order rationals maximize the region of straight-field-line coordinates.

Similarity considerations and conservation laws for magneto-static atmospheres

NASA Technical Reports Server (NTRS)

Webb, G. M.

1986-01-01

The equations of magnetohydrostatic equilibria for a plasma in a gravitational field are investigated analytically. For equilibria with one ignorable spatial coordinate, the equations reduce to a single nonlinear elliptic equation for the magnetic potential. Similarity solutions of the elliptic equation are obtained for the case of an isothermal atmosphere in a uniform gravitational field. The solutions are obtained from a consideration of the invariance group of the elliptic equation. The importance of symmetries of the elliptic equation also appears in the determination of conservation laws. It turns out that the elliptic equation can be written as a variational principle, and the symmetries of the variational functional lead (via Noether's theorem) to conservation laws for the equation. As an example of the application of the similarity solutions, a model magnetostatic atmosphere is constructed in which the current density J is proportional to the cube of the magnetic potential, and falls off exponentially with distance vertical to the base, with an 'e-folding' distance equal to the gravitational scale height. The solutions show the interplay between the gravitational force, the J x B force (B, magnetic field induction) and the gas pressure gradient.

An Engineer's Physics Lab -- using a Large Force Frame

NASA Astrophysics Data System (ADS)

Heid, Christy; Rampolla, Donald

2009-03-01

We have constructed very economical, easy to assemble force frames that are used by students in our general physics laboratory at Chatham University. The force frame is used at the beginning of the semester to study vector properties of forces. The force frame can be used as a horizontal or vertical force table. Angles of forces are measured using a large movable (rotation and translation) Cartesian coordinate board attached to the frame with large binder clips. The force frame is a versatile device which is used for a number of other experiments, including beam bending and torsion, mechanical resonance, projectile trajectories, torque, mechanical equilibrium, an isolated non-magnetic support for magnetic field experiments, easily adjustable support for inclined plane experiments, support for traveling wave experiments with heavy rope, and support for large scale fluid flow experiments. One advantage to a wood frame is that things can be easily stapled, nailed, screwed or glued just about anywhere on the frame, and damaged frame members can be replaced easily. As one of the few remaining women's undergraduate institutions, we have found the use of these frames to provide an additional advantage in helping women overcome their fear of simple power tools and assembly of mechanical parts as they become comfortable with these through working with the force frames throughout the semester. We intend to describe and model these applications during the session.

Numerical and experimental study on vorticity measurement in liquid metal using local Lorentz force velocimetry

NASA Astrophysics Data System (ADS)

Hernández, Daniel; Marangoni, Rafael; Schleichert, Jan; Karcher, Christian; Fröhlich, Thomas; Wondrak, Thomas

2018-03-01

Local Lorentz force velocimetry (local LFV) is a contactless velocity measurement technique for liquid metals. Due to the relative movement between an electrically conductive fluid and a static applied magnetic field, eddy currents and a flow-braking Lorentz force are generated inside the metal melt. This force is proportional to the flow rate or to the local velocity, depending on the volume subset of the flow spanned by the magnetic field. By using small-size magnets, a localized magnetic field distribution is achieved allowing a local velocity assessment in the region adjacent to the wall. In the present study, we describe a numerical model of our experiments at a continuous caster model where the working fluid is GaInSn in eutectic composition. Our main goal is to demonstrate that this electromagnetic technique can be applied to measure vorticity distributions, i.e. to resolve velocity gradients as well. Our results show that by using a cross-shaped magnet system, the magnitude of the torque perpendicular to the surface of the mold significantly increases improving its measurement in a liquid metal flow. According to our numerical model, this torque correlates with the vorticity of the velocity in this direction. Before validating our numerical predictions, an electromagnetic dry calibration of the measurement system composed of a multicomponent force and torque sensor and a cross-shaped magnet was done using a rotating disk made of aluminum. The sensor is able to measure simultaneously all three components of force and torque, respectively. This calibration step cannot be avoided and it is used for an accurate definition of the center of the magnet with respect to the sensor’s coordinate system for torque measurements. Finally, we present the results of the experiments at the mini-LIMMCAST facility showing a good agreement with the numerical model.

An updated Lagrangian discontinuous Galerkin hydrodynamic method for gas dynamics

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

Wu, Tong; Shashkov, Mikhail Jurievich; Morgan, Nathaniel Ray

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for gas dynamics. The new method evolves conserved unknowns in the current configuration, which obviates the Jacobi matrix that maps the element in a reference coordinate system or the initial coordinate system to the current configuration. The density, momentum, and total energy (ρ, ρu, E) are approximated with conservative higher-order Taylor expansions over the element and are limited toward a piecewise constant field near discontinuities using a limiter. Two new limiting methods are presented for enforcing the bounds on the primitive variables of density, velocity, and specific internal energymore » (ρ, u, e). The nodal velocity, and the corresponding forces, are calculated by solving an approximate Riemann problem at the element nodes. An explicit second-order method is used to temporally advance the solution. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. 1D Cartesian coordinates test problem results are presented to demonstrate the accuracy and convergence order of the new DG method with the new limiters.« less

An updated Lagrangian discontinuous Galerkin hydrodynamic method for gas dynamics

DOE PAGES

Wu, Tong; Shashkov, Mikhail Jurievich; Morgan, Nathaniel Ray; ...

2018-04-09

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for gas dynamics. The new method evolves conserved unknowns in the current configuration, which obviates the Jacobi matrix that maps the element in a reference coordinate system or the initial coordinate system to the current configuration. The density, momentum, and total energy (ρ, ρu, E) are approximated with conservative higher-order Taylor expansions over the element and are limited toward a piecewise constant field near discontinuities using a limiter. Two new limiting methods are presented for enforcing the bounds on the primitive variables of density, velocity, and specific internal energymore » (ρ, u, e). The nodal velocity, and the corresponding forces, are calculated by solving an approximate Riemann problem at the element nodes. An explicit second-order method is used to temporally advance the solution. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. 1D Cartesian coordinates test problem results are presented to demonstrate the accuracy and convergence order of the new DG method with the new limiters.« less

Method using a density field for locating related items for data mining

DOEpatents

Wylie, Brian N.

2002-01-01

A method for locating related items in a geometric space transforms relationships among items to geometric locations. The method locates items in the geometric space so that the distance between items corresponds to the degree of relatedness. The method facilitates communication of the structure of the relationships among the items. The method makes use of numeric values as a measure of similarity between each pairing of items. The items are given initial coordinates in the space. An energy is then determined for each item from the item's distance and similarity to other items, and from the density of items assigned coordinates near the item. The distance and similarity component can act to draw items with high similarities close together, while the density component can act to force all items apart. If a terminal condition is not yet reached, then new coordinates can be determined for one or more items, and the energy determination repeated. The iteration can terminate, for example, when the total energy reaches a threshold, when each item's energy is below a threshold, after a certain amount of time or iterations.

Learning to combine high variability with high precision: lack of transfer to a different task.

PubMed

Wu, Yen-Hsun; Truglio, Thomas S; Zatsiorsky, Vladimir M; Latash, Mark L

2015-01-01

The authors studied effects of practicing a 4-finger accurate force production task on multifinger coordination quantified within the uncontrolled manifold hypothesis. During practice, task instability was modified by changing visual feedback gain based on accuracy of performance. The authors also explored the retention of these effects, and their transfer to a prehensile task. Subjects practiced the force production task for 2 days. After the practice, total force variability decreased and performance became more accurate. In contrast, variance of finger forces showed a tendency to increase during the first practice session while in the space of finger modes (hypothetical commands to fingers) the increase was under the significance level. These effects were retained for 2 weeks. No transfer of these effects to the prehensile task was seen, suggesting high specificity of coordination changes. The retention of practice effects without transfer to a different task suggests that further studies on a more practical method of improving coordination are needed.

Active electromagnetic invisibility cloaking and radiation force cancellation

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2018-03-01

This investigation shows that an active emitting electromagnetic (EM) Dirichlet source (i.e., with axial polarization of the electric field) in a homogeneous non-dissipative/non-absorptive medium placed near a perfectly conducting boundary can render total invisibility (i.e. zero extinction cross-section or efficiency) in addition to a radiation force cancellation on its surface. Based upon the Poynting theorem, the mathematical expression for the extinction, radiation and amplification cross-sections (or efficiencies) are derived using the partial-wave series expansion method in cylindrical coordinates. Moreover, the analysis is extended to compute the self-induced EM radiation force on the active source, resulting from the waves reflected by the boundary. The numerical results predict the generation of a zero extinction efficiency, achieving total invisibility, in addition to a radiation force cancellation which depend on the source size, the distance from the boundary and the associated EM mode order of the active source. Furthermore, an attractive EM pushing force on the active source directed toward the boundary or a repulsive pulling one pointing away from it can arise accordingly. The numerical predictions and computational results find potential applications in the design and development of EM cloaking devices, invisibility and stealth technologies.

Simulation of nanopowder compaction in terms of granular dynamics

NASA Astrophysics Data System (ADS)

Boltachev, G. Sh.; Volkov, N. B.

2011-07-01

The uniaxial compaction of nanopowders is simulated using the granular dynamics in the 2D geometry. The initial arrangement of particles is represented by (i) a layer of particles executing Brownian motion (isotropic structures) and (ii) particles falling in the gravity field (anisotropic structures). The influence of size effects and the size of a model cell on the properties of the structures are studied. The compaction of the model cell is simulated with regard to Hertz elastic forces between particles, Cattaneo-Mindlin-Deresiewicz shear friction forces, and van der Waals-Hamaker dispersion forces of attraction. Computation is performed for monodisperse powders with particle sizes ranging from 10 to 400 nm and for "cohesionless" powder, in which attractive forces are absent. It is shown that taking into account dispersion forces makes it possible to simulate the size effect in the nanopowder compaction: the compressibility of the nanopowder drops as the particles get finer. The mean coordination number and the axial and lateral pressures in the powder systems are found, and the effect of the density and isotropy of the initial structure on the compressibility is analyzed. The applicability of well-known Rumpf's formula for the size effect is discussed.

General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes.

PubMed

Deeth, Robert J

2008-08-04

A general molecular mechanics method is presented for modeling the symmetric bidentate, asymmetric bidentate, and bridging modes of metal-carboxylates with a single parameter set by using a double-minimum M-O-C angle-bending potential. The method is implemented within the Molecular Operating Environment (MOE) with parameters based on the Merck molecular force field although, with suitable modifications, other MM packages and force fields could easily be used. Parameters for high-spin d (5) manganese(II) bound to carboxylate and water plus amine, pyridyl, imidazolyl, and pyrazolyl donors are developed based on 26 mononuclear and 29 dinuclear crystallographically characterized complexes. The average rmsd for Mn-L distances is 0.08 A, which is comparable to the experimental uncertainty required to cover multiple binding modes, and the average rmsd in heavy atom positions is around 0.5 A. In all cases, whatever binding mode is reported is also computed to be a stable local minimum. In addition, the structure-based parametrization implicitly captures the energetics and gives the same relative energies of symmetric and asymmetric coordination modes as density functional theory calculations in model and "real" complexes. Molecular dynamics simulations show that carboxylate rotation is favored over "flipping" while a stochastic search algorithm is described for randomly searching conformational space. The model reproduces Mn-Mn distances in dinuclear systems especially accurately, and this feature is employed to illustrate how MM calculations on models for the dimanganese active site of methionine aminopeptidase can help determine some of the details which may be missing from the experimental structure.

Influence of the model's degree of freedom on human body dynamics identification.

PubMed

Maita, Daichi; Venture, Gentiane

2013-01-01

In fields of sports and rehabilitation, opportunities of using motion analysis of the human body have dramatically increased. To analyze the motion dynamics, a number of subject specific parameters and measurements are required. For example the contact forces measurement and the inertial parameters of each segment of the human body are necessary to compute the joint torques. In this study, in order to perform accurate dynamic analysis we propose to identify the inertial parameters of the human body and to evaluate the influence of the model's number of degrees of freedom (DoF) on the results. We use a method to estimate the inertial parameters without torque sensor, using generalized coordinates of the base link, joint angles and external forces information. We consider a 34DoF model, a 58DoF model, as well as the case when the human is manipulating a tool (here a tennis racket). We compare the obtained in results in terms of contact force estimation.

Effects of Ving Tsun Chinese Martial Art Training on Upper Extremity Muscle Strength and Eye-Hand Coordination in Community-Dwelling Middle-Aged and Older Adults: A Pilot Study.

PubMed

Fong, Shirley S M; Ng, Shamay S M; Cheng, Yoyo T Y; Wong, Janet Y H; Yu, Esther Y T; Chow, Gary C C; Chak, Yvonne T C; Chan, Ivy K Y; Zhang, Joni; Macfarlane, Duncan; Chung, Louisa M Y

2016-01-01

Objectives. To evaluate the effects of Ving Tsun (VT) martial art training on the upper extremity muscle strength and eye-hand coordination of middle-aged and older adults. Methods. This study used a nonequivalent pretest-posttest control group design. Forty-two community-dwelling healthy adults participated in the study; 24 (mean age ± SD = 68.5 ± 6.7 years) underwent VT training for 4 weeks (a supervised VT session twice a week, plus daily home practice), and 18 (mean age ± SD = 72.0 ± 6.7 years) received no VT training and acted as controls. Shoulder and elbow isometric muscle strength and eye-hand coordination were evaluated using the Lafayette Manual Muscle Test System and a computerized finger-pointing test, respectively. Results. Elbow extensor peak force increased by 13.9% (P = 0.007) in the VT group and the time to reach peak force decreased (9.9%) differentially in the VT group compared to the control group (P = 0.033). For the eye-hand coordination assessment outcomes, reaction time increased by 2.9% in the VT group and decreased by 5.3% in the control group (P = 0.002). Conclusions. Four weeks of VT training could improve elbow extensor isometric peak force and the time to reach peak force but not eye-hand coordination in community-dwelling middle-aged and older adults.

Effects of Ving Tsun Chinese Martial Art Training on Upper Extremity Muscle Strength and Eye-Hand Coordination in Community-Dwelling Middle-Aged and Older Adults: A Pilot Study

PubMed Central

Ng, Shamay S. M.; Cheng, Yoyo T. Y.; Yu, Esther Y. T.; Chow, Gary C. C.; Chak, Yvonne T. C.; Chan, Ivy K. Y.; Zhang, Joni; Macfarlane, Duncan

2016-01-01

Objectives. To evaluate the effects of Ving Tsun (VT) martial art training on the upper extremity muscle strength and eye-hand coordination of middle-aged and older adults. Methods. This study used a nonequivalent pretest-posttest control group design. Forty-two community-dwelling healthy adults participated in the study; 24 (mean age ± SD = 68.5 ± 6.7 years) underwent VT training for 4 weeks (a supervised VT session twice a week, plus daily home practice), and 18 (mean age ± SD = 72.0 ± 6.7 years) received no VT training and acted as controls. Shoulder and elbow isometric muscle strength and eye-hand coordination were evaluated using the Lafayette Manual Muscle Test System and a computerized finger-pointing test, respectively. Results. Elbow extensor peak force increased by 13.9% (P = 0.007) in the VT group and the time to reach peak force decreased (9.9%) differentially in the VT group compared to the control group (P = 0.033). For the eye-hand coordination assessment outcomes, reaction time increased by 2.9% in the VT group and decreased by 5.3% in the control group (P = 0.002). Conclusions. Four weeks of VT training could improve elbow extensor isometric peak force and the time to reach peak force but not eye-hand coordination in community-dwelling middle-aged and older adults. PMID:27525020

Nonpotential features observed in the magnetic field of an active region

NASA Technical Reports Server (NTRS)

Gary, G. A.; Moore, R. L.; Hagyard, M. J.; Haisch, Bernhard M.

1987-01-01

A unique coordinated data set consisting of vector magnetograms, H-alpha photographs, and high-resolution ultraviolet images of a solar active region is used, together with mathematical models, to calculate potential and force-free magnetic field lines and to examine the nonpotential nature of the active region structure. It is found that the overall bipolar magnetic field of the active region had a net twist corresponding to net current of order 3 x 10 to the 12th A and average density of order 4 x 10 to the -4th A/sq m flowing antiparallel to the field. There were three regions of enhanced nonpotentiality in the interior of the active region; in one the field had a marked nonpotential twist or shear with height above the photosphere. The measured total nonpotential magnetic energy stored in the entire active region was of order 10 to the 32nd ergs, about 3 sigma above the noise level.

Force coordination in static manipulation tasks performed using standard and non-standard grasping techniques.

PubMed

de Freitas, Paulo B; Jaric, Slobodan

2009-04-01

We evaluated coordination of the hand grip force (GF; normal component of the force acting at the hand-object contact area) and load force (LF; the tangential component) in a variety of grasping techniques and two LF directions. Thirteen participants exerted a continuous sinusoidal LF pattern against externally fixed handles applying both standard (i.e., using either the tips of the digits or the palms; the precision and palm grasps, respectively) and non-standard grasping techniques (using wrists and the dorsal finger areas; the wrist and fist grasp). We hypothesized (1) that the non-standard grasping techniques would provide deteriorated indices of force coordination when compared with the standard ones, and (2) that the nervous system would be able to adjust GF to the differences in friction coefficients of various skin areas used for grasping. However, most of the indices of force coordination remained similar across the tested grasping techniques, while the GF adjustments for the differences in friction coefficients (highest in the palm and the lowest in the fist and wrist grasp) provided inconclusive results. As hypothesized, GF relative to the skin friction was lowest in the precision grasp, but highest in the palm grasp. Therefore, we conclude that (1) the elaborate coordination of GF and LF consistently seen across the standard grasping techniques could be generalized to the non-standard ones, while (2) the ability to adjust GF using the same grasping technique to the differences in friction of various objects cannot be fully generalized to the GF adjustment when different grasps (i.e., hand segments) are used to manipulate the same object. Due to the importance of the studied phenomena for understanding both the functional and neural control aspects of manipulation, future studies should extend the current research to the transient and dynamic tasks, as well as to the general role of friction in our mechanical interactions with the environment.

Conformational stability and force field of short-chain linear chlorophosphazenes: MNDO calculations, {sup 31}P NMR, vibrational spectra, and normal coordinate analyses of Cl{sub 3}PN(PCl{sub 2}N){sub n}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub n}PCl{sub 3}][PCl{sub 6}] (n = 1,2)

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

Bougeard, D.; Bremard, C.; De Jaeger, R.

1992-10-29

The Raman spectra of Cl{sub 3}PN(PCl{sub 2}N){pi}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){pi}PCl{sub 3}]{sup +}PCl{sub 6}{sup {minus}} (n = 1,2) were recorded in the solid and liquid states at different temperatures. The qualitative depolarization ratios were obtained in the liquid phase. A {sup 31}P NMR study for the molecular compounds showed a coalescence phenomenon near 220 K. The potential energy around the PN bonds for the Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{sub 2} molecule and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +} cation are derived from MNDO (modified neglect of diatomic overlap) calculations. The stable conformations are found to be trans-cis for Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{submore » 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +}. The calculated structural parameters agree well with the X-ray experimental data. The frequencies obtained by normal coordinate analysis are in good agreement with the observed ones. The MNDO calculation of the harmonic force field is in reasonable agreement with the experimental values. The force constant values assigned to torsional modes around the PN bonds correspond to low barriers for the internal rotations. The easy internal rotation around the P-N and P{double_bond}N bonds can explain the flexibility of the phosphazene backbone and the elastomeric properties of the phosphazene polymers. 46 refs., 6 figs., 3 tabs.« less

Generalized seismic analysis

NASA Technical Reports Server (NTRS)

Butler, Thomas G.

1993-01-01

There is a constant need to be able to solve for enforced motion of structures. Spacecraft need to be qualified for acceleration inputs. Truck cargoes need to be safeguarded from road mishaps. Office buildings need to withstand earthquake shocks. Marine machinery needs to be able to withstand hull shocks. All of these kinds of enforced motions are being grouped together under the heading of seismic inputs. Attempts have been made to cope with this problem over the years and they usually have ended up with some limiting or compromise conditions. The crudest approach was to limit the problem to acceleration occurring only at a base of a structure, constrained to be rigid. The analyst would assign arbitrarily outsized masses to base points. He would then calculate the magnitude of force to apply to the base mass (or masses) in order to produce the specified acceleration. He would of necessity have to sacrifice the determination of stresses in the vicinity of the base, because of the artificial nature of the input forces. The author followed the lead of John M. Biggs by using relative coordinates for a rigid base in a 1975 paper, and again in a 1981 paper . This method of relative coordinates was extended and made operational as DMAP ALTER packets to rigid formats 9, 10, 11, and 12 under contract N60921-82-C-0128. This method was presented at the twelfth NASTRAN Colloquium. Another analyst in the field developed a method that computed the forces from enforced motion then applied them as a forcing to the remaining unknowns after the knowns were partitioned off. The method was translated into DMAP ALTER's but was never made operational. All of this activity jelled into the current effort. Much thought was invested in working out ways to unshakle the analysis of enforced motions from the limitations that persisted.

Generalized seismic analysis

NASA Astrophysics Data System (ADS)

Butler, Thomas G.

1993-09-01

There is a constant need to be able to solve for enforced motion of structures. Spacecraft need to be qualified for acceleration inputs. Truck cargoes need to be safeguarded from road mishaps. Office buildings need to withstand earthquake shocks. Marine machinery needs to be able to withstand hull shocks. All of these kinds of enforced motions are being grouped together under the heading of seismic inputs. Attempts have been made to cope with this problem over the years and they usually have ended up with some limiting or compromise conditions. The crudest approach was to limit the problem to acceleration occurring only at a base of a structure, constrained to be rigid. The analyst would assign arbitrarily outsized masses to base points. He would then calculate the magnitude of force to apply to the base mass (or masses) in order to produce the specified acceleration. He would of necessity have to sacrifice the determination of stresses in the vicinity of the base, because of the artificial nature of the input forces. The author followed the lead of John M. Biggs by using relative coordinates for a rigid base in a 1975 paper, and again in a 1981 paper . This method of relative coordinates was extended and made operational as DMAP ALTER packets to rigid formats 9, 10, 11, and 12 under contract N60921-82-C-0128. This method was presented at the twelfth NASTRAN Colloquium. Another analyst in the field developed a method that computed the forces from enforced motion then applied them as a forcing to the remaining unknowns after the knowns were partitioned off. The method was translated into DMAP ALTER's but was never made operational. All of this activity jelled into the current effort. Much thought was invested in working out ways to unshakle the analysis of enforced motions from the limitations that persisted.

Gravity-oriented satellite dynamics subject to gravitational and active damping torques

NASA Astrophysics Data System (ADS)

Sarychev, V. A.; Gutnik, S. A.

2018-01-01

The dynamics of the rotational motion of a satellite moving in the central Newtonian field of force over a circular orbit under the effect of gravitational and active damping torques, which depend on the satellite angular velocity projections, has been investigated. The paper proposes a method of determining all equilibrium positions (equilibrium orientations) of a satellite in the orbital coordinate system for specified values of damping coefficients and principal central moments of inertia. The conditions of their existence have been obtained. For a zero equilibrium position where the axes of the satellite-centered coordinate system coincide with the axes of the orbital coordinate system, the necessary and sufficient conditions for asymptotic stability are obtained using the Routh-Hurwitz criterion. A detailed analysis of the regions where the conditions of the asymptotic stability of a zero equilibrium position are fulfilled have been obtained depending on three dimensionless parameters of the problem, and the numerical study of the process of attenuation of satellite's spatial oscillations for various damping coefficients has been carried out. It has been shown that there is a wide range of damping parameters from which, by choosing the necessary values, one can provide the asymptotic stability of satellite's zero equilibrium position in the orbital coordinate system.

The influence of cations on lithium ion coordination and transport in ionic liquid electrolytes: a MD simulation study.

PubMed

Lesch, Volker; Li, Zhe; Bedrov, Dmitry; Borodin, Oleg; Heuer, Andreas

2016-01-07

The dynamical and structural properties in two ionic liquid electrolytes (ILEs) based on 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulfonyl)-imide ([emim][TFSI]) and N-methyl-N-propylpyrrolidinium bis-(trifluoromethanesulfonyl)imide([pyr13][TFSI]) were compared as a function of lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) salt concentrations using atomistic molecular dynamics (MD) simulations. The many-body polarizable APPLE&P force field has been utilized. The influence of anion polarization on the structure of the first coordination shell of Li(+) was examined. In particular, the reduction of the oxygen of the TFSI anion (OTFSI) polarizability from 1.36 Å(3) to 1.00 Å(3) resulted in an increased fraction of the TFSI anion bidentate coordination to the Li(+). While the overall dynamics in [pyr13][TFSI]-based ILEs was slower than in [emim][TFSI]-based ILEs, the exchange of TFSI anions in and out of the first coordination shell of Li(+) was found to be faster in pyr13-based systems. The Li(+) ion transference number is higher for these systems as well. These trends can be related to the difference in interaction of TFSI with the IL cation which is stronger for pyr13 than for emim.

Delayed Response and Biosonar Perception Explain Movement Coordination in Trawling Bats

PubMed Central

Giuggioli, Luca; McKetterick, Thomas J.; Holderied, Marc

2015-01-01

Animal coordinated movement interactions are commonly explained by assuming unspecified social forces of attraction, repulsion and alignment with parameters drawn from observed movement data. Here we propose and test a biologically realistic and quantifiable biosonar movement interaction mechanism for echolocating bats based on spatial perceptual bias, i.e. actual sound field, a reaction delay, and observed motor constraints in speed and acceleration. We found that foraging pairs of bats flying over a water surface swapped leader-follower roles and performed chases or coordinated manoeuvres by copying the heading a nearby individual has had up to 500 ms earlier. Our proposed mechanism based on the interplay between sensory-motor constraints and delayed alignment was able to recreate the observed spatial actor-reactor patterns. Remarkably, when we varied model parameters (response delay, hearing threshold and echolocation directionality) beyond those observed in nature, the spatio-temporal interaction patterns created by the model only recreated the observed interactions, i.e. chases, and best matched the observed spatial patterns for just those response delays, hearing thresholds and echolocation directionalities found to be used by bats. This supports the validity of our sensory ecology approach of movement coordination, where interacting bats localise each other by active echolocation rather than eavesdropping. PMID:25811627

Force illusions and drifts observed during muscle vibration.

PubMed

Reschechtko, Sasha; Cuadra, Cristian; Latash, Mark L

2018-01-01

We explored predictions of a scheme that views position and force perception as a result of measuring proprioceptive signals within a reference frame set by ongoing efferent process. In particular, this hypothesis predicts force illusions caused by muscle vibration and mediated via changes in both afferent and efferent components of kinesthesia. Healthy subjects performed accurate steady force production tasks by pressing with the four fingers of one hand (the task hand) on individual force sensors with and without visual feedback. At various times during the trials, subjects matched the perceived force using the other hand. High-frequency vibration was applied to one or both of the forearms (over the hand and finger extensors). Without visual feedback, subjects showed a drop in the task hand force, which was significantly smaller under the vibration of that forearm. Force production by the matching hand was consistently higher than that of the task hand. Vibrating one of the forearms affected the matching hand in a manner consistent with the perception of higher magnitude of force produced by the vibrated hand. The findings were consistent between the dominant and nondominant hands. The effects of vibration on both force drift and force mismatching suggest that vibration led to shifts in both signals from proprioceptors and the efferent component of perception, the referent coordinate and/or coactivation command. The observations fit the hypothesis on combined perception of kinematic-kinetic variables with little specificity of different groups of peripheral receptors that all contribute to perception of forces and coordinates. NEW & NOTEWORTHY We show that vibration of hand/finger extensors produces consistent errors in finger force perception. Without visual feedback, finger force drifted to lower values without a drift in the matching force produced by the other hand; hand extensor vibration led to smaller finger force drift. The findings fit the scheme with combined perception of kinematic-kinetic variables and suggest that vibration leads to consistent shifts of the referent coordinate and, possibly, of coactivation command to the effector.

Observed ocean thermal response to Hurricanes Gustav and Ike

NASA Astrophysics Data System (ADS)

Meyers, Patrick C.; Shay, Lynn K.; Brewster, Jodi K.; Jaimes, Benjamin

2016-01-01

The 2008 Atlantic hurricane season featured two hurricanes, Gustav and Ike, crossing the Gulf of Mexico (GOM) within a 2 week period. Over 400 airborne expendable bathythermographs (AXBTs) were deployed in a GOM field campaign before, during, and after the passage of Gustav and Ike to measure the evolving upper ocean thermal structure. AXBT and drifter deployments specifically targeted the Loop Current (LC) complex, which was undergoing an eddy-shedding event during the field campaign. Hurricane Gustav forced a 50 m deepening of the ocean mixed layer (OML), dramatically altering the prestorm ocean conditions for Hurricane Ike. Wind-forced entrainment of colder thermocline water into the OML caused sea surface temperatures to cool by over 5°C in GOM common water, but only 1-2°C in the LC complex. Ekman pumping and a near-inertial wake were identified by fluctuations in the 20°C isotherm field observed by AXBTs and drifters following Hurricane Ike. Satellite estimates of the 20° and 26°C isotherm depths and ocean heat content were derived using a two-layer model driven by sea surface height anomalies. Generally, the satellite estimates correctly characterized prestorm conditions, but the two-layer model inherently could not resolve wind-forced mixing of the OML. This study highlights the importance of a coordinated satellite and in situ measurement strategy to accurately characterize the ocean state before, during, and after hurricane passage, particularly in the case of two consecutive storms traveling through the same domain.

Three-dimensional unsteady Euler equations solutions on dynamic grids

NASA Technical Reports Server (NTRS)

Belk, D. M.; Janus, J. M.; Whitfield, D. L.

1985-01-01

A method is presented for solving the three-dimensional unsteady Euler equations on dynamic grids based on flux vector splitting. The equations are cast in curvilinear coordinates and a finite volume discretization is used for handling arbitrary geometries. The discretized equations are solved using an explicit upwind second-order predictor corrector scheme that is stable for a CFL of 2. Characteristic variable boundary conditions are developed and used for unsteady impermeable surfaces and for the far-field boundary. Dynamic-grid results are presented for an oscillating air-foil and for a store separating from a reflection plate. For the cases considered of stores separating from a reflection plate, the unsteady aerodynamic forces on the store are significantly different from forces obtained by steady-state aerodynamics with the body inclination angle changed to account for plunge velocity.

Patching DFT, T-duality and gerbes

NASA Astrophysics Data System (ADS)

Howe, P. S.; Papadopoulos, G.

2017-04-01

We clarify the role of the dual coordinates as described from the perspectives of the Buscher T-duality rules and Double Field Theory. We show that the T-duality angular dual coordinates cannot be identified with Double Field Theory dual coordinates in any of the proposals that have been made in the literature for patching the doubled spaces. In particular, we show with explicit examples that the T-duality angular dual coordinates can have non-trivial transition functions over a spacetime and that their identification with the Double Field Theory dual coordinates is in conflict with proposals in which the latter remain inert under the patching of the B-field. We then demonstrate that the Double Field Theory coordinates can be identified with some C-space coordinates and that the T-dual spaces of a spacetime are subspaces of the gerbe in C-space. The construction provides a description of both the local O( d, d) symmetry and the T-dual spaces of spacetime.

Stability analysis of multiple-robot control systems

NASA Technical Reports Server (NTRS)

Wen, John T.; Kreutz, Kenneth

1989-01-01

In a space telerobotic service scenario, cooperative motion and force control of multiple robot arms are of fundamental importance. Three paradigms to study this problem are proposed. They are distinguished by the set of variables used for control design. They are joint torques, arm tip force vectors, and an accelerated generalized coordinate set. Control issues related to each case are discussed. The latter two choices require complete model information, which presents practical modeling, computational, and robustness problems. Therefore, focus is on the joint torque control case to develop relatively model independent motion and internal force control laws. The rigid body assumption allows the motion and force control problems to be independently addressed. By using an energy motivated Lyapunov function, a simple proportional derivative plus gravity compensation type of motion control law is always shown to be stabilizing. The asymptotic convergence of the tracing error to zero requires the use of a generalized coordinate with the contact constraints taken into account. If a non-generalized coordinate is used, only convergence to a steady state manifold can be concluded. For the force control, both feedforward and feedback schemes are analyzed. The feedback control, if proper care has been taken, exhibits better robustness and transient performance.

Artificial gravity reveals that economy of action determines the stability of sensorimotor coordination.

PubMed

Carson, Richard G; Oytam, Yalchin; Riek, Stephan

2009-01-01

When we move along in time with a piece of music, we synchronise the downward phase of our gesture with the beat. While it is easy to demonstrate this tendency, there is considerable debate as to its neural origins. It may have a structural basis, whereby the gravitational field acts as an orientation reference that biases the formulation of motor commands. Alternatively, it may be functional, and related to the economy with which motion assisted by gravity can be generated by the motor system. We used a robotic system to generate a mathematical model of the gravitational forces acting upon the hand, and then to reverse the effect of gravity, and invert the weight of the limb. In these circumstances, patterns of coordination in which the upward phase of rhythmic hand movements coincided with the beat of a metronome were more stable than those in which downward movements were made on the beat. When a normal gravitational force was present, movements made down-on-the-beat were more stable than those made up-on-the-beat. The ubiquitous tendency to make a downward movement on a musical beat arises not from the perception of gravity, but as a result of the economy of action that derives from its exploitation.

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

McHugh, P.R.; Ramshaw, J.D.

MAGMA is a FORTRAN computer code designed to viscous flow in in situ vitrification melt pools. It models three-dimensional, incompressible, viscous flow and heat transfer. The momentum equation is coupled to the temperature field through the buoyancy force terms arising from the Boussinesq approximation. All fluid properties, except density, are assumed variable. Density is assumed constant except in the buoyancy force terms in the momentum equation. A simple melting model based on the enthalpy method allows the study of the melt front progression and latent heat effects. An indirect addressing scheme used in the numerical solution of the momentum equationmore » voids unnecessary calculations in cells devoid of liquid. Two-dimensional calculations can be performed using either rectangular or cylindrical coordinates, while three-dimensional calculations use rectangular coordinates. All derivatives are approximated by finite differences. The incompressible Navier-Stokes equations are solved using a new fully implicit iterative technique, while the energy equation is differenced explicitly in time. Spatial derivatives are written in conservative form using a uniform, rectangular, staggered mesh based on the marker and cell placement of variables. Convective terms are differenced using a weighted average of centered and donor cell differencing to ensure numerical stability. Complete descriptions of MAGMA governing equations, numerics, code structure, and code verification are provided. 14 refs.« less

One-dimensional nonlinear theory for rectangular helix traveling-wave tube

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

Fu, Chengfang, E-mail: fchffchf@126.com; Zhao, Bo; Yang, Yudong

A 1-D nonlinear theory of a rectangular helix traveling-wave tube (TWT) interacting with a ribbon beam is presented in this paper. The RF field is modeled by a transmission line equivalent circuit, the ribbon beam is divided into a sequence of thin rectangular electron discs with the same cross section as the beam, and the charges are assumed to be uniformly distributed over these discs. Then a method of computing the space-charge field by solving Green's Function in the Cartesian Coordinate-system is fully described. Nonlinear partial differential equations for field amplitudes and Lorentz force equations for particles are solved numericallymore » using the fourth-order Runge-Kutta technique. The tube's gain, output power, and efficiency of the above TWT are computed. The results show that increasing the cross section of the ribbon beam will improve a rectangular helix TWT's efficiency and reduce the saturated length.« less

Magnetic Basement Depth Inversion in the Space Domain

NASA Astrophysics Data System (ADS)

Nunes, Tiago Mane; Barbosa, Valéria Cristina F.; Silva, João Batista C.

2008-10-01

We present a total-field anomaly inversion method to determine both the basement relief and the magnetization direction (inclination and declination) of a 2D sedimentary basin presuming negligible sediment magnetization. Our method assumes that the magnetic intensity contrast is constant and known. We use a nonspectral approach based on approximating the vertical cross section of the sedimentary basin by a polygon, whose uppermost vertices are forced to coincide with the basin outcrop, which are presumably known. For fixed values of the x coordinates our method estimates the z coordinates of the unknown polygon vertices. To obtain the magnetization direction we assume that besides the total-field anomaly, information about the basement’s outcrops at the basin borders and the basement depths at a few points is available. To obtain stable depth-to-basement estimates we impose overall smoothness and positivity constraints on the parameter estimates. Tests on synthetic data showed that the simultaneous estimation of the irregular basement relief and the magnetization direction yields good estimates for the relief despite the mild instability in the magnetization direction. The inversion of aeromagnetic data from the onshore Almada Basin, Brazil, revealed a shallow, eastward-dipping basement basin.

ASEAN Combined Forces Command

DTIC Science & Technology

1992-04-03

10. SOURCE OF FUNDING NUMBERS PROGRAM PROJECT TASK WORK UNIT ELEMENT NO. NO. NO. ACCESSION NO. 11. TITLE (Include Security Classification) ASEAN...region is a consequence of the stability, coordination and team work of ASEAN. With a reduction of U.S. forces presence in the area, the key to securing...fastest-growing regions in the world today. The stability in the region is a consequence of the stability, coordination and team work of ASEAN. With a

Military Geodesy and Geospace Science Unit One

DTIC Science & Technology

1981-02-01

present section. The Coordinate Systems - The two fundamental planes for the definition of stellar and earth-fixed coordinate sys- tems are the...night are of equal length. The vernal eguinox .is taken as the fundamental direction (x-axis) for the space-fixed system . The plane of the equator is...GEOPHYSICS LABORATORY 4 AIR FORCE SYSTEMS COMMAND UNITED STATES AIR FORCE D HANSCOM AFB, MASSACHUSETTS 01731 81 9 10 038 BLANK PAGES IN THIS DOCUMENT WERE

Optimized coordination of brakes and active steering for a 4WS passenger car.

PubMed

Tavasoli, Ali; Naraghi, Mahyar; Shakeri, Heman

2012-09-01

Optimum coordination of individual brakes and front/rear steering subsystems is presented. The integrated control strategy consists of three modules. A coordinated high-level control determines the body forces/moment required to achieve vehicle motion objectives. The body forces/moment are allocated to braking and steering subsystems through an intermediate unit, which integrates available subsystems based on phase plane notion in an optimal manner. To this end, an optimization problem including several equality and inequality constraints is defined and solved analytically, such that a real-time implementation can be realized without the use of numeric optimization software. A low-level slip-ratio controller works to generate the desired longitudinal forces at small longitudinal slip-ratios, while averting wheel locking at large slip-ratios. The efficiency of the suggested approach is demonstrated through computer simulations. Copyright © 2012 ISA. Published by Elsevier Ltd. All rights reserved.

Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

NASA Technical Reports Server (NTRS)

Maiti, Amitesh; Svizhenko, Alexei; Anantram, M. P.; Biegel, Bryan (Technical Monitor)

2001-01-01

Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

An innovative methodology for measurement of stress distribution of inflatable membrane structures

NASA Astrophysics Data System (ADS)

Zhao, Bing; Chen, Wujun; Hu, Jianhui; Chen, Jianwen; Qiu, Zhenyu; Zhou, Jinyu; Gao, Chengjun

2016-02-01

The inflatable membrane structure has been widely used in the fields of civil building, industrial building, airship, super pressure balloon and spacecraft. It is important to measure the stress distribution of the inflatable membrane structure because it influences the safety of the structural design. This paper presents an innovative methodology for the measurement and determination of the stress distribution of the inflatable membrane structure under different internal pressures, combining photogrammetry and the force-finding method. The shape of the inflatable membrane structure is maintained by the use of pressurized air, and the internal pressure is controlled and measured by means of an automatic pressure control system. The 3D coordinates of the marking points pasted on the membrane surface are acquired by three photographs captured from three cameras based on photogrammetry. After digitizing the markings on the photographs, the 3D curved surfaces are rebuilt. The continuous membrane surfaces are discretized into quadrilateral mesh and simulated by membrane links to calculate the stress distributions using the force-finding method. The internal pressure is simplified to the external node forces in the normal direction according to the contributory area of the node. Once the geometry x, the external force r and the topology C are obtained, the unknown force densities q in each link can be determined. Therefore, the stress distributions of the inflatable membrane structure can be calculated, combining the linear adjustment theory and the force density method based on the force equilibrium of inflated internal pressure and membrane internal force without considering the mechanical properties of the constitutive material. As the use of the inflatable membrane structure is attractive in the field of civil building, an ethylene-tetrafluoroethylene (ETFE) cushion is used with the measurement model to validate the proposed methodology. The comparisons between the obtained results and numerical simulation for the inflation process of the ETFE cushion are performed, and the strong agreements demonstrate that the proposed methodology is feasible and accurate.

Probing-error compensation using 5 degree of freedom force/moment sensor for coordinate measuring machine

NASA Astrophysics Data System (ADS)

Lee, Minho; Cho, Nahm-Gyoo

2013-09-01

A new probing and compensation method is proposed to improve the three-dimensional (3D) measuring accuracy of 3D shapes, including irregular surfaces. A new tactile coordinate measuring machine (CMM) probe with a five-degree of freedom (5-DOF) force/moment sensor using carbon fiber plates was developed. The proposed method efficiently removes the anisotropic sensitivity error and decreases the stylus deformation and the actual contact point estimation errors that are major error components of shape measurement using touch probes. The relationship between the measuring force and estimation accuracy of the actual contact point error and stylus deformation error are examined for practical use of the proposed method. The appropriate measuring force condition is presented for the precision measurement.

Effects of hand configuration on muscle force coordination, co-contraction and concomitant intermuscular coupling during maximal isometric flexion of the fingers.

PubMed

Charissou, Camille; Amarantini, David; Baurès, Robin; Berton, Eric; Vigouroux, Laurent

2017-11-01

The mechanisms governing the control of musculoskeletal redundancy remain to be fully understood. The hand is highly redundant, and shows different functional role of extensors according to its configuration for a same functional task of finger flexion. Through intermuscular coherence analysis combined with hand musculoskeletal modelling during maximal isometric hand contractions, our aim was to better understand the neural mechanisms underlying the control of muscle force coordination and agonist-antagonist co-contraction. Thirteen participants performed maximal isometric flexions of the fingers in two configurations: power grip (Power) and finger-pressing on a surface (Press). Hand kinematics and force/moment measurements were used as inputs in a musculoskeletal model of the hand to determine muscular tensions and co-contraction. EMG-EMG coherence analysis was performed between wrist and finger flexors and extensor muscle pairs in alpha, beta and gamma frequency bands. Concomitantly with tailored muscle force coordination and increased co-contraction between Press and Power (mean difference: 48.08%; p < 0.05), our results showed muscle-pair-specific modulation of intermuscular coupling, characterized by pair-specific modulation of EMG-EMG coherence between Power and Press (p < 0.05), and a negative linear association between co-contraction and intermuscular coupling for the ECR/FCR agonist-antagonist muscle pair (r = - 0.65; p < 0.05). This study brings new evidence that pair-specific modulation of EMG-EMG coherence is related to modulation of muscle force coordination during hand contractions. Our results highlight the functional importance of intermuscular coupling as a mechanism contributing to the control of muscle force synergies and agonist-antagonist co-contraction.

Coordinated, multi-joint, fatigue-resistant feline stance produced with intrafascicular hind limb nerve stimulation.

PubMed

Normann, R A; Dowden, B R; Frankel, M A; Wilder, A M; Hiatt, S D; Ledbetter, N M; Warren, D A; Clark, G A

2012-04-01

The production of graceful skeletal movements requires coordinated activation of multiple muscles that produce torques around multiple joints. The work described herein is focused on one such movement, stance, that requires coordinated activation of extensor muscles acting around the hip, knee and ankle joints. The forces evoked in these muscles by external stimulation all have a complex dependence on muscle length and shortening velocities, and some of these muscles are biarticular. In order to recreate sit-to-stand maneuvers in the anesthetized feline, we excited the hind limb musculature using intrafascicular multielectrode stimulation (IFMS) of the muscular branch of the sciatic nerve, the femoral nerve and the main branch of the sciatic nerve. Stimulation was achieved with either acutely or chronically implanted Utah Slanted Electrode Arrays (USEAs) via subsets of electrodes (1) that activated motor units in the extensor muscles of the hip, knee and ankle joints, (2) that were able to evoke large extension forces and (3) that manifested minimal coactivation of the targeted motor units. Three hind limb force-generation strategies were investigated, including sequential activation of independent motor units to increase force, and interleaved or simultaneous IFMS of three sets of six or more USEA electrodes that excited the hip, knee and ankle extensors. All force-generation strategies evoked stance, but the interleaved IFMS strategy also reduced muscle fatigue produced by repeated sit-to-stand maneuvers compared with fatigue produced by simultaneous activation of different motor neuron pools. These results demonstrate the use of interleaved IFMS as a means to recreate coordinated, fatigue-resistant multi-joint muscle forces in the unilateral hind limb. This muscle activation paradigm could provide a promising neuroprosthetic approach for the restoration of sit-to-stand transitions in individuals who are paralyzed by spinal cord injury, stroke or disease.

Coordinated, multi-joint, fatigue-resistant feline stance produced with intrafascicular hind limb nerve stimulation

NASA Astrophysics Data System (ADS)

Normann, R. A.; Dowden, B. R.; Frankel, M. A.; Wilder, A. M.; Hiatt, S. D.; Ledbetter, N. M.; Warren, D. A.; Clark, G. A.

2012-04-01

The production of graceful skeletal movements requires coordinated activation of multiple muscles that produce torques around multiple joints. The work described herein is focused on one such movement, stance, that requires coordinated activation of extensor muscles acting around the hip, knee and ankle joints. The forces evoked in these muscles by external stimulation all have a complex dependence on muscle length and shortening velocities, and some of these muscles are biarticular. In order to recreate sit-to-stand maneuvers in the anesthetized feline, we excited the hind limb musculature using intrafascicular multielectrode stimulation (IFMS) of the muscular branch of the sciatic nerve, the femoral nerve and the main branch of the sciatic nerve. Stimulation was achieved with either acutely or chronically implanted Utah Slanted Electrode Arrays (USEAs) via subsets of electrodes (1) that activated motor units in the extensor muscles of the hip, knee and ankle joints, (2) that were able to evoke large extension forces and (3) that manifested minimal coactivation of the targeted motor units. Three hind limb force-generation strategies were investigated, including sequential activation of independent motor units to increase force, and interleaved or simultaneous IFMS of three sets of six or more USEA electrodes that excited the hip, knee and ankle extensors. All force-generation strategies evoked stance, but the interleaved IFMS strategy also reduced muscle fatigue produced by repeated sit-to-stand maneuvers compared with fatigue produced by simultaneous activation of different motor neuron pools. These results demonstrate the use of interleaved IFMS as a means to recreate coordinated, fatigue-resistant multi-joint muscle forces in the unilateral hind limb. This muscle activation paradigm could provide a promising neuroprosthetic approach for the restoration of sit-to-stand transitions in individuals who are paralyzed by spinal cord injury, stroke or disease.

The effects of instruction and hand dominance on grip-to-load force coordination in manipulation tasks.

PubMed

Jin, Xin; Uygur, Mehmet; Getchell, Nancy; Hall, Susan J; Jaric, Slobodan

2011-10-31

The force applied upon a vertically oriented hand-held object could be decomposed into two orthogonal and highly coordinated components: the grip force (GF; the component perpendicular to the hand-object contact area that provides friction) and the load force (LF; the parallel component that can move the object or support the body). The aim of this study was to investigate the underexplored effects of task instruction and hand dominance on GF-LF coordination. Sixteen right-handed subjects performed bimanual manipulation against a horizontally oriented instrumented device under different sets of instructions. The tasks involved exertion of ramp-and-hold or oscillation patterns of LF performed symmetrically with two hands, while the instructions regarding individual actions were either similar (pull with both hands) or dissimilar (pull with one hand and hold with another). The results revealed that the instruction "to pull" leads to higher indices of GF-LF coordination than the instruction "to hold", as evidenced by a lower GF-LF ratio, higher GF-LF coupling, and higher GF modulation. The only effect of hand dominance was a moderate time lag of GF relative to LF changes observed in the non-dominant hand. We conclude that the instructions could play an important role in GF-LF coordination and, therefore, they should be taken into account when exploring or routinely testing hand function. Additionally, the results suggest that the neural control of GF of the non-dominant hand could involve some feedback mechanisms. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Strengthening the Signature Pedagogy of Social Work: Conceptualizing Field Coordination as a Negotiated Social Work Pedagogy

ERIC Educational Resources Information Center

Asakura, Kenta; Todd, Sarah; Eagle, Brooke; Morris, Brenda

2018-01-01

Although field education is considered the signature pedagogy of social work, the work of field coordinators appear to remain peripheral to other aspects of social work education, such as coursework and research. In this article, we suggest that field coordination requires a far more complex set of knowledge and skills than merely matching…

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

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

Jiang, Jun; Park, G. Barratt; Field, Robert W.

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

DOE PAGES

Jiang, Jun; Park, G. Barratt; Field, Robert W.

2016-04-14

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

Survey on Early Childhood Advisory Councils. NGA Center for Best Practices Backgrounder

ERIC Educational Resources Information Center

National Governors Association, 2007

2007-01-01

During fall 2007, the NGA Center surveyed states regarding the presence and nature of state early childhood coordinating councils, which may exist as Early Learning Councils, Task Forces, Children's Cabinets, Interagency Coordinating Councils, etc. For brevity, these coordinating entities are referred to below as Early Childhood Advisory Councils…

Data analysis and interpretation of UVSP and other experiments on board solar maximum mission

NASA Technical Reports Server (NTRS)

Wu, S. T.

1987-01-01

During the period of this contract (February 1 1980 to February 1987) there were two separate efforts involved: one was programmetric, i.e., the coordination of scientific working groups and the organization of workshops in the solar physics discipline; the second was scientific, i.e., to perform research to investigate the fundamental physical mechanisms of the energy and momentum transport from the solar surface to interplanetary space. In the former, 19 workshops, involving 88 scientists were organized. In the latter aspect, the following were investigated: solar flare energy buildup and release, coronal dynamics, energy and momentum transport from lower solar atmosphere to interplanetary space, numerical methods for the calculation of the nonlinear force-free field, and the evolution of the solar magnetic field.

Modeling of Long-Term Evolution of Hydrophysical Fields of the Black Sea

NASA Astrophysics Data System (ADS)

Dorofeyev, V. L.; Sukhikh, L. I.

2017-11-01

The long-term evolution of the Black Sea dynamics (1980-2020) is reconstructed by numerical simulation. The model of the Black Sea circulation has 4.8 km horizontal spatial resolution and 40 levels in z-coordinates. The mixing processes in the upper layer are parameterized by Mellor-Yamada turbulent model. For the sea surface boundary conditions, atmospheric forcing functions were used, provided for the Black Sea region by the Euro mediterranean Center on Climate Change (CMCC) from the COSMO-CLM regional climate model. These data have a spatial resolution of 14 km and a daily temporal resolution. To evaluate the quality of the hydrodynamic fields derived from the simulation, they were compared with in-situ hydrological measurements and similar results from physical reanalysis of the Black Sea.

Review and Evaluation of Hand-Arm Coordinate Systems for Measuring Vibration Exposure, Biodynamic Responses, and Hand Forces.

PubMed

Dong, Ren G; Sinsel, Erik W; Welcome, Daniel E; Warren, Christopher; Xu, Xueyan S; McDowell, Thomas W; Wu, John Z

2015-09-01

The hand coordinate systems for measuring vibration exposures and biodynamic responses have been standardized, but they are not actually used in many studies. This contradicts the purpose of the standardization. The objectives of this study were to identify the major sources of this problem, and to help define or identify better coordinate systems for the standardization. This study systematically reviewed the principles and definition methods, and evaluated typical hand coordinate systems. This study confirms that, as accelerometers remain the major technology for vibration measurement, it is reasonable to standardize two types of coordinate systems: a tool-based basicentric (BC) system and an anatomically based biodynamic (BD) system. However, these coordinate systems are not well defined in the current standard. Definition of the standard BC system is confusing, and it can be interpreted differently; as a result, it has been inconsistently applied in various standards and studies. The standard hand BD system is defined using the orientation of the third metacarpal bone. It is neither convenient nor defined based on important biological or biodynamic features. This explains why it is rarely used in practice. To resolve these inconsistencies and deficiencies, we proposed a revised method for defining the realistic handle BC system and an alternative method for defining the hand BD system. A fingertip-based BD system for measuring the principal grip force is also proposed based on an important feature of the grip force confirmed in this study.

Review and Evaluation of Hand–Arm Coordinate Systems for Measuring Vibration Exposure, Biodynamic Responses, and Hand Forces

PubMed Central

Dong, Ren G.; Sinsel, Erik W.; Welcome, Daniel E.; Warren, Christopher; Xu, Xueyan S.; McDowell, Thomas W.; Wu, John Z.

2015-01-01

The hand coordinate systems for measuring vibration exposures and biodynamic responses have been standardized, but they are not actually used in many studies. This contradicts the purpose of the standardization. The objectives of this study were to identify the major sources of this problem, and to help define or identify better coordinate systems for the standardization. This study systematically reviewed the principles and definition methods, and evaluated typical hand coordinate systems. This study confirms that, as accelerometers remain the major technology for vibration measurement, it is reasonable to standardize two types of coordinate systems: a tool-based basicentric (BC) system and an anatomically based biodynamic (BD) system. However, these coordinate systems are not well defined in the current standard. Definition of the standard BC system is confusing, and it can be interpreted differently; as a result, it has been inconsistently applied in various standards and studies. The standard hand BD system is defined using the orientation of the third metacarpal bone. It is neither convenient nor defined based on important biological or biodynamic features. This explains why it is rarely used in practice. To resolve these inconsistencies and deficiencies, we proposed a revised method for defining the realistic handle BC system and an alternative method for defining the hand BD system. A fingertip-based BD system for measuring the principal grip force is also proposed based on an important feature of the grip force confirmed in this study. PMID:26929824

Improving the Agility of the NATO Response Force (NRF)

DTIC Science & Technology

2010-04-01

the MCCE and the MIH helicopter task force. As 168 Hauser and Kernic eds., 140-141. 169 NATO...agility through unified efforts. Initiatives such as the MIH helicopter task force and the Movement Coordination Centre Europe (MCCE) are positive

Ultrasonic Attenuation in Normal and Superconducting Indium.

DTIC Science & Technology

1980-05-22

dimension x space coordinate, dislocation displacement dislocation displacement y space coordinate.1z space coordinate x ACKNOWLEDGMENTS The author...The driving force on the dislocation is given by: F=bO (2.7) In general, the dislocation displacement will be a function of three space coordinates...mm diameter, 50 Q impedance coaxial conductors 47 * made of stainless steel and teflon . The cavity button is soldered * directly to the rigid

Newton-Cartan Gravity in Noninertial Reference Frames

NASA Astrophysics Data System (ADS)

Rodriguez, Leo; St. Germaine-Fuller, James; Wickramasekara, Sujeev

2015-03-01

We study Newton-Cartan gravity under transformations into all noninertial, nonrelativistic reference frames. These transformations form an infinite dimensional Lie group, called the Galilean line group, which contains as a subgroup the Galilei group. The fictitious forces of noninertial reference frames are encoded in the Cartan connection transformed under the Galilean line group. These fictitious forces, which are coordinate effects, do not contribute to the Ricci tensor. Only the 00-component of the Ricci tensor is non-zero and equals (4 π times) the matter density in all reference frames. While the Ricci field equation and Gauss' law are fulfilled by the physical matter density in inertial and linearly accelerating reference frames, in rotating reference frames Gauss' law holds for an effective mass density that differs from the physical matter density. This effective density has its origin in the simulated magnetic field of rotating frames, highlighting a striking difference between linearly and rotationally accelerating frames. The equations governing the simulated fields have the same form as Maxwell's equations, a surprising result given that these equations obey special relativity (and U (1) -gauge symmetry), rather than Galilean symmetry. This work was supported in part by the HHMI Undergraduate Science Education Award 52006298 and the Grinnell College Academic Affairs' CSFS and MAP programs.

Static current-sheet models of quiescent prominences

NASA Technical Reports Server (NTRS)

Wu, F.; Low, B. C.

1986-01-01

A particular class of theoretical models idealize the prominence to be a discrete flat electric-current sheet suspended vertically in a potential magnetic field. The weight of the prominence is supported by the Lorentz force in the current sheet. These models can be extended to have curved electric-current sheets and to vary three-dimensionally. The equation for force balance is 1 over 4 pi (del times B) times Bdel p- p9 z=zero. Using Cartesian coordinates we take, for simplicity, a uniform gravity with constant acceleration g in the direction -z. If we are interested not in the detailed internal structure of the prominence, but in the global magnetic configuration around the prominence, we may take prominence plasma to be cold. Consideration is given to how such equilibrium states can be constructed. To simplify the mathematical problem, suppose there is no electric current in the atmosphere except for the discrete currents in the cold prominence sheet. Let us take the plane z =0 to be the base of the atmosphere and restrict our attention to the domain z greater than 0. The task we have is to solve for a magnetic field which is everywhere potential except on some free surface S, subject to suit able to boundary conditions. The surface S is determined by requiring that it possesses a discrete electric current density such that the Lorentz force on it is everywhere vertically upward to balance the weight of the material m(S). Since the magnetic field is potential in the external atmosphere, the latter is decoupled from the magnetic field and its plane parallel hydrostatic pressure and density can be prescribed.

Static current-sheet models of quiescent prominences

NASA Astrophysics Data System (ADS)

Wu, F.; Low, B. C.

1986-12-01

A particular class of theoretical models idealize the prominence to be a discrete flat electric-current sheet suspended vertically in a potential magnetic field. The weight of the prominence is supported by the Lorentz force in the current sheet. These models can be extended to have curved electric-current sheets and to vary three-dimensionally. The equation for force balance is 1 over 4 pi (del times B) times Bdel p- p9 z=zero. Using Cartesian coordinates we take, for simplicity, a uniform gravity with constant acceleration g in the direction -z. If we are interested not in the detailed internal structure of the prominence, but in the global magnetic configuration around the prominence, we may take prominence plasma to be cold. Consideration is given to how such equilibrium states can be constructed. To simplify the mathematical problem, suppose there is no electric current in the atmosphere except for the discrete currents in the cold prominence sheet. Let us take the plane z =0 to be the base of the atmosphere and restrict our attention to the domain z greater than 0. The task we have is to solve for a magnetic field which is everywhere potential except on some free surface S, subject to suit able to boundary conditions. The surface S is determined by requiring that it possesses a discrete electric current density such that the Lorentz force on it is everywhere vertically upward to balance the weight of the material m(S). Since the magnetic field is potential in the external atmosphere, the latter is decoupled from the magnetic field and its plane parallel hydrostatic pressure and density can be prescribed.

Enhancing Coordination Among the U.S. Preventive Services Task Force, Agency for Healthcare Research and Quality, and National Institutes of Health.

PubMed

Murray, David M; Kaplan, Robert M; Ngo-Metzger, Quyen; Portnoy, Barry; Olkkola, Susanne; Stredrick, Denise; Kuczmarski, Robert J; Goldstein, Amy B; Perl, Harold I; O'Connell, Mary E

2015-09-01

This paper focuses on the relationships among the U.S. Preventive Services Task Force (USPSTF); Agency for Healthcare Research and Quality (AHRQ); and NIH. After a brief description of the Task Force, AHRQ, NIH, and an example of how they interact, we describe the steps that have been taken recently by NIH to enhance their coordination. We also discuss several challenges that remain and consider potential remedies that NIH, AHRQ, and investigators can take to provide the USPSTF with the data it needs to make recommendations, particularly those pertaining to behavioral interventions. Published by Elsevier Inc.

Coordinated Polar Spacecraft, Geosynchronous Spacecraft, and Ground-based Observations of Magnetopause Oscillations and Pc5 Waves in the Magnetosphere

NASA Technical Reports Server (NTRS)

Le, G.; Chen, S.; Zheng, Y.; Russell, C. T.; Slavin, J. A.; Huang, C.-S.; Petrinec, S. S.; Moore, T. E.; Samson, J.; Singer, H. J.

2005-01-01

In this paper, we present in situ observations of surface waves at the magnetopause and oscillatory magnetospheric field lines, and coordinated observations Pc5 waves at geosynchronous orbit by the GOES spacecraft, and on the ground by CANOPUS and 210 Degree Magnetic Meridian (210MMJ magnetometer arrays. On February 7,2002 during a highspeed solar wind stream, the Polar spacecraft was skimming the magnetopause in a post-noon meridian plane for approximately 3 hours. During this interval, it made two short excursions and a few partial crossings into the magnetosheath and observed quasi-periodic cold ion bursts in the region adjacent to the magnetopause current layer. The multiple magnetopause crossings as well as the velocity of the cold ion bursts indicate that the magnetopause was oscillating with about 6 minute period. Simultaneous observations of Pc5 waves at geosynchronous orbit by the GOES spacecraft and on the ground by the CANOPUS magnetometer array reveal that these magnetospheric pulsations were forced oscillations of magnetic field lines directly driven by the magnetopause oscillations. The magnetospheric pulsations occurred only in a limited longitudinal region in the post-noon dayside sector, and were not a global phenomenon as one would expect for global field line resonance. Thus, the magnetopause oscillations at the source were also limited to a localized region spanning about 4 hours in local time.

The force synergy of human digits in static and dynamic cylindrical grasps.

PubMed

Kuo, Li-Chieh; Chen, Shih-Wei; Lin, Chien-Ju; Lin, Wei-Jr; Lin, Sheng-Che; Su, Fong-Chin

2013-01-01

This study explores the force synergy of human digits in both static and dynamic cylindrical grasping conditions. The patterns of digit force distribution, error compensation, and the relationships among digit forces are examined to quantify the synergetic patterns and coordination of multi-finger movements. This study recruited 24 healthy participants to perform cylindrical grasps using a glass simulator under normal grasping and one-finger restricted conditions. Parameters such as the grasping force, patterns of digit force distribution, and the force coefficient of variation are determined. Correlation coefficients and principal component analysis (PCA) are used to estimate the synergy strength under the dynamic grasping condition. Specific distribution patterns of digit forces are identified for various conditions. The compensation of adjacent fingers for the force in the normal direction of an absent finger agrees with the principle of error compensation. For digit forces in anti-gravity directions, the distribution patterns vary significantly by participant. The forces exerted by the thumb are closely related to those exerted by other fingers under all conditions. The index-middle and middle-ring finger pairs demonstrate a significant relationship. The PCA results show that the normal forces of digits are highly coordinated. This study reveals that normal force synergy exists under both static and dynamic cylindrical grasping conditions.

The Force Synergy of Human Digits in Static and Dynamic Cylindrical Grasps

PubMed Central

Kuo, Li-Chieh; Chen, Shih-Wei; Lin, Chien-Ju; Lin, Wei-Jr; Lin, Sheng-Che; Su, Fong-Chin

2013-01-01

This study explores the force synergy of human digits in both static and dynamic cylindrical grasping conditions. The patterns of digit force distribution, error compensation, and the relationships among digit forces are examined to quantify the synergetic patterns and coordination of multi-finger movements. This study recruited 24 healthy participants to perform cylindrical grasps using a glass simulator under normal grasping and one-finger restricted conditions. Parameters such as the grasping force, patterns of digit force distribution, and the force coefficient of variation are determined. Correlation coefficients and principal component analysis (PCA) are used to estimate the synergy strength under the dynamic grasping condition. Specific distribution patterns of digit forces are identified for various conditions. The compensation of adjacent fingers for the force in the normal direction of an absent finger agrees with the principle of error compensation. For digit forces in anti-gravity directions, the distribution patterns vary significantly by participant. The forces exerted by the thumb are closely related to those exerted by other fingers under all conditions. The index-middle and middle-ring finger pairs demonstrate a significant relationship. The PCA results show that the normal forces of digits are highly coordinated. This study reveals that normal force synergy exists under both static and dynamic cylindrical grasping conditions. PMID:23544151

Embryo mechanics: balancing force production with elastic resistance during morphogenesis.

PubMed

Davidson, Lance A

2011-01-01

Morphogenesis requires the spatial and temporal control of embryo mechanics, including force production and mechanical resistance to those forces, to coordinate tissue deformation and large-scale movements. Thus, biomechanical processes play a key role in directly shaping the embryo. Additional roles for embryo mechanics during development may include the patterning of positional information and to provide feedback to ensure the success of morphogenetic movements in shaping the larval body and organs. To understand the multiple roles of mechanics during development requires familiarity with engineering principles of the mechanics of structures, the viscoelastic properties of biomaterials, and the integration of force and stress within embryonic structures as morphogenesis progresses. In this chapter, we review the basic engineering principles of biomechanics as they relate to morphogenesis, introduce methods for quantifying embryo mechanics and the limitations of these methods, and outline a formalism for investigating the role of embryo mechanics in birth defects. We encourage the nascent field of embryo mechanics to adopt standard engineering terms and test methods so that studies of diverse organisms can be compared and universal biomechanical principles can be revealed. Copyright © 2011 Elsevier Inc. All rights reserved.

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Large-scale Synchronization in Carpets of Micro-rotors

NASA Astrophysics Data System (ADS)

Kanale, Anup; Guo, Hanliang; Yan, Wen; Kanso, Eva

2017-11-01

Motile cilia are ubiquitous in nature, and have a critical role in biological locomotion and fluid transport. They often beat in an orchestrated wavelike fashion, and theoretical evidence suggests that this coordinated motion could arise from hydrodynamic interactions. Models based on bead-spring oscillators were used to examine the interaction between pairs of cilia, focusing on in-phase or anti-phase synchrony, while models of hydrodynamically-coupled elastic filaments looked at metachronal coordination in large but finite numbers of interacting cilia. The latter models reproduce metachronal wave coordination, but they are not readily amenable to analysis and parametric studies that highlight the origin of the instabilities that lead to wave propagations and wavelength selection. Here, we use a known model in which each cilium is represented by a rigid sphere moving along a circular trajectory close to a wall, hence the term rotor. The rotor is driven by a cilia-inspired force profile. We generalize this model to a doubly-periodic array of rotors, assuming small distance to the bounding wall, and employ Ewald summation techniques to solve for the flow field. Our goal is to examine the conditions that give rise to stable metachronal waves and their associated wavelength.

One Digit Interruption: The Altered Force Patterns during Functionally Cylindrical Grasping Tasks in Patients with Trigger Digits

PubMed Central

Chen, Po-Tsun; Lin, Chien-Ju; Jou, I-Ming; Chieh, Hsiao-Feng; Su, Fong-Chin; Kuo, Li-Chieh

2013-01-01

Most trigger digit (TD) patients complain that they have problems using their hand in daily or occupational tasks due to single or multiple digits being affected. Unfortunately, clinicians do not know much about how this disease affects the subtle force coordination among digits during manipulation. Thus, this study examined the differences in force patterns during cylindrical grasp between TD and healthy subjects. Forty-two TD patients with single digit involvement were included and sorted into four groups based on the involved digits, including thumb, index, middle and ring fingers. Twelve healthy subjects volunteered as healthy controls. Two testing tasks, holding and drinking, were performed by natural grasping with minimal forces. The relations between the force of the thumb and each finger were examined by Pearson correlation coefficients. The force amount and contribution of each digit were compared between healthy controls and each TD group by the independent t test. The results showed all TD groups demonstrated altered correlation patterns of the thumb relative to each finger. Larger forces and higher contributions of the index finger were found during holding by patients with index finger involved, and also during drinking by patients with affected thumb and with affected middle finger. Although no triggering symptom occurred during grasping, the patients showed altered force patterns which may be related to the role of the affected digit in natural grasping function. In conclusion, even if only one digit was affected, the subtle force coordination of all the digits was altered during simple tasks among the TD patients. This study provides the information for the future studies to further comprehend the possible injuries secondary to the altered finger coordination and also to adopt suitable treatment strategies. PMID:24391799

One digit interruption: the altered force patterns during functionally cylindrical grasping tasks in patients with trigger digits.

PubMed

Chen, Po-Tsun; Lin, Chien-Ju; Jou, I-Ming; Chieh, Hsiao-Feng; Su, Fong-Chin; Kuo, Li-Chieh

2013-01-01

Most trigger digit (TD) patients complain that they have problems using their hand in daily or occupational tasks due to single or multiple digits being affected. Unfortunately, clinicians do not know much about how this disease affects the subtle force coordination among digits during manipulation. Thus, this study examined the differences in force patterns during cylindrical grasp between TD and healthy subjects. Forty-two TD patients with single digit involvement were included and sorted into four groups based on the involved digits, including thumb, index, middle and ring fingers. Twelve healthy subjects volunteered as healthy controls. Two testing tasks, holding and drinking, were performed by natural grasping with minimal forces. The relations between the force of the thumb and each finger were examined by Pearson correlation coefficients. The force amount and contribution of each digit were compared between healthy controls and each TD group by the independent t test. The results showed all TD groups demonstrated altered correlation patterns of the thumb relative to each finger. Larger forces and higher contributions of the index finger were found during holding by patients with index finger involved, and also during drinking by patients with affected thumb and with affected middle finger. Although no triggering symptom occurred during grasping, the patients showed altered force patterns which may be related to the role of the affected digit in natural grasping function. In conclusion, even if only one digit was affected, the subtle force coordination of all the digits was altered during simple tasks among the TD patients. This study provides the information for the future studies to further comprehend the possible injuries secondary to the altered finger coordination and also to adopt suitable treatment strategies.

The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis.

PubMed

Yang, Y; Pan, L; Lightstone, F C; Merz, K M

2016-01-01

The potential of mean force simulations, widely applied in Monte Carlo or molecular dynamics simulations, are useful tools to examine the free energy variation as a function of one or more specific reaction coordinate(s) for a given system. Implementation of the potential of mean force in the simulations of biological processes, such as enzyme catalysis, can help overcome the difficulties of sampling specific regions on the energy landscape and provide useful insights to understand the catalytic mechanism. The potential of mean force simulations usually require many, possibly parallelizable, short simulations instead of a few extremely long simulations and, therefore, are fairly manageable for most research facilities. In this chapter, we provide detailed protocols for applying the potential of mean force simulations to investigate enzymatic mechanisms for several different enzyme systems. © 2016 Elsevier Inc. All rights reserved.

Determination of near and far field acoustics for advanced propeller configurations

NASA Technical Reports Server (NTRS)

Korkan, K. D.; Jaeger, S. M.; Kim, J. H.

1989-01-01

A method has been studied for predicting the acoustic field of the SR-3 transonic propfan using flow data generated by two versions of the NASPROP-E computer code. Since the flow fields calculated by the solvers include the shock-wave system of the propeller, the nonlinear quadrupole noise source term is included along with the monopole and dipole noise sources in the calculation of the acoustic near field. Acoustic time histories in the near field are determined by transforming the azimuthal coordinate in the rotating, blade-fixed coordinate system to the time coordinate in a nonrotating coordinate system. Fourier analysis of the pressure time histories is used to obtain the frequency spectra of the near-field noise.

Effects of walking speed on asymmetry and bilateral coordination of gait

PubMed Central

Plotnik, Meir; Bartsch, Ronny P.; Zeev, Aviva; Giladi, Nir; Hausdorff, Jeffery M.

2013-01-01

The mechanisms regulating the bilateral coordination of gait in humans are largely unknown. Our objective was to study how bilateral coordination changes as a result of gait speed modifications during over ground walking. 15 young adults wore force sensitive insoles that measured vertical forces used to determine the timing of the gait cycle events under three walking conditions (i.e., usual-walking, fast and slow). Ground reaction force impact (GRFI) associated with heel-strikes was also quantified, representing the potential contribution of sensory feedback to the regulation of gait. Gait asymmetry (GA) was quantified based on the differences between right and left swing times and the bilateral coordination of gait was assessed using the phase coordination index (PCI), a metric that quantifies the consistency and accuracy of the anti-phase stepping pattern. GA was preserved in the three different gait speeds. PCI was higher (reduced coordination) in the slow gait condition, compared to usual-walking (3.51% vs. 2.47%, respectively, p=0.002), but was not significantly affected in the fast condition. GRFI values were lower in the slow walking as compared to usual-walking and higher in the fast walking condition (p<0.001). Stepwise regression revealed that slowed gait related changes in PCI were not associated with the slowed gait related changes in GRFI. The present findings suggest that left-right anti-phase stepping is similar in normal and fast walking, but altered during slowed walking. This behavior might reflect a relative increase in attention resources required to regulate a slow gait speed, consistent with the possibility that cortical function and supraspinal input influences the bilateral coordination of gait. PMID:23680424

Toledo Area Private Industry Council SDA #9. Welfare Coordination Project. Final Report.

ERIC Educational Resources Information Center

Toledo Area Private Industry Council, OH.

The Toledo Area Welfare Coordination Task Force, coordinated by the Private Industry Council and funded by the Job Training Partnership Act, brought together more than 20 community leaders representing private and public organizations that have a role to play in implementing the Job Opportunities and Basic Skills (JOBS) program in Lucas and Wood…

78 FR 27126 - East Bay, St. Andrews Bay and the Gulf of Mexico at Tyndall Air Force Base, Florida; Restricted...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-09

... a line connecting the following coordinates: Commencing from the mean high water line at... defined at 33 CFR part 329 within the area bounded by a line connecting the following coordinates... bounded by a line connecting the following coordinates: Commencing from the mean high water line at...

An Improved Computational Technique for Calculating Electromagnetic Forces and Power Absorptions Generated in Spherical and Deformed Body in Levitation Melting Devices

NASA Technical Reports Server (NTRS)

Zong, Jin-Ho; Szekely, Julian; Schwartz, Elliot

1992-01-01

An improved computational technique for calculating the electromagnetic force field, the power absorption and the deformation of an electromagnetically levitated metal sample is described. The technique is based on the volume integral method, but represents a substantial refinement; the coordinate transformation employed allows the efficient treatment of a broad class of rotationally symmetrical bodies. Computed results are presented to represent the behavior of levitation melted metal samples in a multi-coil, multi-frequency levitation unit to be used in microgravity experiments. The theoretical predictions are compared with both analytical solutions and with the results or previous computational efforts for the spherical samples and the agreement has been very good. The treatment of problems involving deformed surfaces and actually predicting the deformed shape of the specimens breaks new ground and should be the major usefulness of the proposed method.

A mathematical form of force-free magnetosphere equation around Kerr black holes and its application to Meissner effect

NASA Astrophysics Data System (ADS)

Gong, Xiao-Bo; Liao, Yi; Xu, Zhao-Yi

2016-09-01

Based on the Lagrangian of the steady axisymmetric force-free magnetosphere (FFM) equation around Kerr black holes (KBHs), we find that the FFM equation can be rewritten in a new form as f,rr / (1 -μ2) +f,μμ / Δ + K (f (r , μ) , r , μ) = 0, where μ = - cos ⁡ θ. With coordinate transformation, the above equation can be given as s,yy +s,zz + D (s (y , z) , y , z) = 0. Using this form, we prove that the Meissner effect is not possessed by a KBH-FFM with the condition dω / dAϕ ⩽ 0 and Hϕ (dHϕ / dAϕ) ⩾ 0, here Aϕ is the ϕ component of the vector potential A → , ω is the angular velocity of magnetic fields and Hϕ corresponds to twice the poloidal electric current.

Theory of relativistic Brownian motion: the (1+3) -dimensional case.

PubMed

Dunkel, Jörn; Hänggi, Peter

2005-09-01

A theory for (1+3) -dimensional relativistic Brownian motion under the influence of external force fields is put forward. Starting out from a set of relativistically covariant, but multiplicative Langevin equations we describe the relativistic stochastic dynamics of a forced Brownian particle. The corresponding Fokker-Planck equations are studied in the laboratory frame coordinates. In particular, the stochastic integration prescription--i.e., the discretization rule dilemma--is elucidated (prepoint discretization rule versus midpoint discretization rule versus postpoint discretization rule). Remarkably, within our relativistic scheme we find that the postpoint rule (or the transport form) yields the only Fokker-Planck dynamics from which the relativistic Maxwell-Boltzmann statistics is recovered as the stationary solution. The relativistic velocity effects become distinctly more pronounced by going from one to three spatial dimensions. Moreover, we present numerical results for the asymptotic mean-square displacement of a free relativistic Brownian particle moving in 1+3 dimensions.

Magnetic Coordinate Systems

NASA Astrophysics Data System (ADS)

Laundal, K. M.; Richmond, A. D.

2017-03-01

Geospace phenomena such as the aurora, plasma motion, ionospheric currents and associated magnetic field disturbances are highly organized by Earth's main magnetic field. This is due to the fact that the charged particles that comprise space plasma can move almost freely along magnetic field lines, but not across them. For this reason it is sensible to present such phenomena relative to Earth's magnetic field. A large variety of magnetic coordinate systems exist, designed for different purposes and regions, ranging from the magnetopause to the ionosphere. In this paper we review the most common magnetic coordinate systems and describe how they are defined, where they are used, and how to convert between them. The definitions are presented based on the spherical harmonic expansion coefficients of the International Geomagnetic Reference Field (IGRF) and, in some of the coordinate systems, the position of the Sun which we show how to calculate from the time and date. The most detailed coordinate systems take the full IGRF into account and define magnetic latitude and longitude such that they are constant along field lines. These coordinate systems, which are useful at ionospheric altitudes, are non-orthogonal. We show how to handle vectors and vector calculus in such coordinates, and discuss how systematic errors may appear if this is not done correctly.

Extended field observations of cirrus clouds using a ground-based cloud observing system

NASA Technical Reports Server (NTRS)

Ackerman, Thomas P.

1994-01-01

The evolution of synoptic-scale dynamics associated with a middle and upper tropospheric cloud event that occurred on 26 November 1991 is examined. The case under consideration occurred during the FIRE CIRRUS-II Intensive Field Observing Period held in Coffeyville, KS during Nov. and Dec., 1991. Using data from the wind profiler demonstration network and a temporally and spatially augmented radiosonde array, emphasis is given to explaining the evolution of the kinematically-derived ageostrophic vertical circulations and correlating the circulation with the forcing of an extensively sampled cloud field. This is facilitated by decomposing the horizontal divergence into its component parts through a natural coordinate representation of the flow. Ageostrophic vertical circulations are inferred and compared to the circulation forcing arising from geostrophic confluence and shearing deformation derived from the Sawyer-Eliassen Equation. It is found that a thermodynamically indirect vertical circulation existed in association with a jet streak exit region. The circulation was displaced to the cyclonic side of the jet axis due to the orientation of the jet exit between a deepening diffluent trough and building ridge. The cloud line formed in the ascending branch of the vertical circulation with the most concentrated cloud development occurring in conjunction with the maximum large-scale vertical motion. The relationship between the large scale dynamics and the parameterization of middle and upper tropospheric clouds in large-scale models is discussed and an example of ice water contents derived from a parameterization forced by the diagnosed vertical motions and observed water vapor contents is presented.

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

DOE PAGES

Parkes, Marie V.; Demir, Hakan; Teich-McGoldrick, Stephanie L.; ...

2014-03-28

Molecular dynamics simulations were used to investigate trends in noble gas (Ar, Kr, Xe) diffusion in the metal-organic frameworks HKUST-1 and ZIF-8. Diffusion occurs primarily through inter-cage jump events, with much greater diffusion of guest atoms in HKUST-1 compared to ZIF-8 due to the larger cage and window sizes in the former. We compare diffusion coefficients calculated for both rigid and flexible frameworks. For rigid framework simulations, in which the framework atoms were held at their crystallographic or geometry optimized coordinates, sometimes dramatic differences in guest diffusion were seen depending on the initial framework structure or the choice of frameworkmore » force field parameters. When framework flexibility effects were included, argon and krypton diffusion increased significantly compared to rigid-framework simulations using general force field parameters. Additionally, for argon and krypton in ZIF-8, guest diffusion increased with loading, demonstrating that guest-guest interactions between cages enhance inter-cage diffusion. No inter-cage jump events were seen for xenon atoms in ZIF-8 regardless of force field or initial structure, and the loading dependence of xenon diffusion in HKUST-1 is different for rigid and flexible frameworks. Diffusion of krypton and xenon in HKUST-1 depends on two competing effects: the steric effect that decreases diffusion as loading increases, and the “small cage effect” that increases diffusion as loading increases. Finally, a detailed analysis of the window size in ZIF-8 reveals that the window increases beyond its normal size to permit passage of a (nominally) larger krypton atom.« less

MDWiZ: a platform for the automated translation of molecular dynamics simulations.

PubMed

Rusu, Victor H; Horta, Vitor A C; Horta, Bruno A C; Lins, Roberto D; Baron, Riccardo

2014-03-01

A variety of popular molecular dynamics (MD) simulation packages were independently developed in the last decades to reach diverse scientific goals. However, such non-coordinated development of software, force fields, and analysis tools for molecular simulations gave rise to an array of software formats and arbitrary conventions for routine preparation and analysis of simulation input and output data. Different formats and/or parameter definitions are used at each stage of the modeling process despite largely contain redundant information between alternative software tools. Such Babel of languages that cannot be easily and univocally translated one into another poses one of the major technical obstacles to the preparation, translation, and comparison of molecular simulation data that users face on a daily basis. Here, we present the MDWiZ platform, a freely accessed online portal designed to aid the fast and reliable preparation and conversion of file formats that allows researchers to reproduce or generate data from MD simulations using different setups, including force fields and models with different underlying potential forms. The general structure of MDWiZ is presented, the features of version 1.0 are detailed, and an extensive validation based on GROMACS to LAMMPS conversion is presented. We believe that MDWiZ will be largely useful to the molecular dynamics community. Such fast format and force field exchange for a given system allows tailoring the chosen system to a given computer platform and/or taking advantage of a specific capabilities offered by different software engines. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.

PubMed

Mannfors, Berit; Palmo, Kim; Krimm, Samuel

2008-12-11

Our ab initio transformed spectroscopically determined force field (SDFF) methodology emphasizes, in addition to accurate structure and energy performance, comparable prediction of vibrational properties in order to improve reproduction of interaction forces. It is now applied to the determination of a molecular mechanics (MM) force field for the water monomer and dimer as an initial step in developing a more physically based treatment of the hydrogen bonding that not only underlies condensed-phase water but also must be important in molecular-level protein-water interactions. Essential electrical components of the SDFF for monomer water are found to be the following: an off-plane charge distribution, this distribution consisting of four off-atom charge sites in traditional lone pair (LP) but also in inverted lone pair (ILP) positions; allowance for a diffuse size to these off-atom sites; and the incorporation of charge fluxes (i.e., the change in charge with change in internal coordinate). Parametrization of such an LP/ILP model together with the SDFF analytically transformed valence force field results in essentially exact agreement with ab initio (in this case MP2/6-31++G(d,p)) structure, electrical, and vibrational properties. Although we demonstrate that the properties of this monomer electrical model together with its van der Waals and polarization interactions are transferable to the dimer, this is not sufficient in reproducing comparable dimer properties, most notably the huge increase in infrared intensity of a donor OH stretch mode. This deficiency, which can be eliminated by a large dipole-derivative-determined change in the effective charge flux of the donor hydrogen-bonded OH bond, is not accounted for by the charge flux change in this bond due to the induction effects of the acceptor electric field alone, and can only be fully removed by an added bond flux associated with the extent of overlap of the wave functions of the two molecules. We show that this overlap charge flux (OCF) emulates an actual O-H...LP-O intermolecular dipole flux, reflecting the unitary nature of the hydrogen-bonded system in the context of MM-separable molecules. The effectiveness of incorporating the OCF noncanonical character demonstrates that a distinctively QM-unique property can be substantively represented in MM energy functions.

Biomechanics and muscle coordination of human walking. Part I: introduction to concepts, power transfer, dynamics and simulations.

PubMed

Zajac, Felix E; Neptune, Richard R; Kautz, Steven A

2002-12-01

Current understanding of how muscles coordinate walking in humans is derived from analyses of body motion, ground reaction force and EMG measurements. This is Part I of a two-part review that emphasizes how muscle-driven dynamics-based simulations assist in the understanding of individual muscle function in walking, especially the causal relationships between muscle force generation and walking kinematics and kinetics. Part I reviews the strengths and limitations of Newton-Euler inverse dynamics and dynamical simulations, including the ability of each to find the contributions of individual muscles to the acceleration/deceleration of the body segments. We caution against using the concept of biarticular muscles transferring power from one joint to another to infer muscle coordination principles because energy flow among segments, even the adjacent segments associated with the joints, cannot be inferred from computation of joint powers and segmental angular velocities alone. Rather, we encourage the use of dynamical simulations to perform muscle-induced segmental acceleration and power analyses. Such analyses have shown that the exchange of segmental energy caused by the forces or accelerations induced by a muscle can be fundamentally invariant to whether the muscle is shortening, lengthening, or neither. How simulation analyses lead to understanding the coordination of seated pedaling, rather than walking, is discussed in this first part because the dynamics of pedaling are much simpler, allowing important concepts to be revealed. We elucidate how energy produced by muscles is delivered to the crank through the synergistic action of other non-energy producing muscles; specifically, that a major function performed by a muscle arises from the instantaneous segmental accelerations and redistribution of segmental energy throughout the body caused by its force generation. Part II reviews how dynamical simulations provide insight into muscle coordination of walking.

76 FR 52318 - U.S. Coral Reef Task Force Public Meeting and Public Comment

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-22

... DEPARTMENT OF COMMERCE National Oceanic and Atmospheric Administration U.S. Coral Reef Task Force... of the U.S. Coral Reef Task Force. The meeting will be held in Ft. Lauderdale, Florida. This meeting, the 26th bi-annual meeting of the U.S. Coral Reef Task Force, provides a forum for coordinated...

Early disaster response in Haiti: the Israeli field hospital experience.

PubMed

Kreiss, Yitshak; Merin, Ofer; Peleg, Kobi; Levy, Gad; Vinker, Shlomo; Sagi, Ram; Abargel, Avi; Bartal, Carmi; Lin, Guy; Bar, Ariel; Bar-On, Elhanan; Schwaber, Mitchell J; Ash, Nachman

2010-07-06

The earthquake that struck Haiti in January 2010 caused an estimated 230,000 deaths and injured approximately 250,000 people. The Israel Defense Forces Medical Corps Field Hospital was fully operational on site only 89 hours after the earthquake struck and was capable of providing sophisticated medical care. During the 10 days the hospital was operational, its staff treated 1111 patients, hospitalized 737 patients, and performed 244 operations on 203 patients. The field hospital also served as a referral center for medical teams from other countries that were deployed in the surrounding areas. The key factor that enabled rapid response during the early phase of the disaster from a distance of 6000 miles was a well-prepared and trained medical unit maintained on continuous alert. The prompt deployment of advanced-capability field hospitals is essential in disaster relief, especially in countries with minimal medical infrastructure. The changing medical requirements of people in an earthquake zone dictate that field hospitals be designed to operate with maximum flexibility and versatility regarding triage, staff positioning, treatment priorities, and hospitalization policies. Early coordination with local administrative bodies is indispensable.

The Dynamics of Oblate Drop Between Heterogeneous Plates Under Alternating Electric Field. Non-uniform Field

NASA Astrophysics Data System (ADS)

Kashina, M. A.; Alabuzhev, A. A.

2018-02-01

The dynamics of the incompressible fluid drop under the non-uniform electric field are considered. The drop is bounded axially by two parallel solid planes and the case of heterogeneous plates is investigated. The external electric field acts as an external force that causes motion of the contact line. We assume that the electric current is alternative current and the AC filed amplitude is a spatially non-uniform function. In equilibrium, the drop has the form of a circular cylinder. The equilibrium contact angle is 0.5 π. In order to describe this contact line motion the modified Hocking boundary condition is applied: the velocity of the contact line is proportional to the deviation of the contact angle and the speed of the fast relaxation processes, which frequency is proportional to twice the frequency of the electric field. The Hocking parameter depends on the polar angle, i.e. the coefficient of the interaction between the plate and the fluid (the contact line) is a function of the plane coordinates. This function is expanded in a series of the Laplace operator eigenfunctions.

Transport of ions through a (6,6) carbon nanotube under electric fields

NASA Astrophysics Data System (ADS)

Shen, Li; Xu, Zhen; Zhou, Zhe-Wei; Hu, Guo-Hui

2014-11-01

The transport of water and ions through carbon nanotubes (CNTs) is crucial in nanotechnology and biotechnology. Previous investigation indicated that the ions can hardly pass through (6,6) CNTs due to their hydrated shells. In the present study, utilizing molecular dynamics simulation, it is shown that the energy barrier mainly originating from the hydrated water molecules could be overcome by applying an electric field large enough in the CNT axis direction. Potential of mean force is calculated to show the reduction of energy barrier when the electric field is present for (Na+, K+, Cl-) ions. Consequently, ionic flux through (6,6) CNTs can be found once the electric field becomes larger than a threshold value. The variation of the coordination numbers of ions at different locations from the bulk to the center of the CNT is also explored to elaborate this dynamic process. The thresholds of the electric field are different for Na+, K+, and Cl- due to their characteristics. This consequence might be potentially applied in ion selectivity in the future.

Prediction of Bubble Diameter at Detachment from a Wall Orifice in Liquid Cross Flow Under Reduced and Normal Gravity Conditions

NASA Technical Reports Server (NTRS)

Nahra, Henry K.; Kamotani, Y.

2003-01-01

Bubble formation and detachment is an integral part of the two-phase flow science. The objective of the present work is to theoretically investigate the effects of liquid cross-flow velocity, gas flow rate embodied in the momentum flux force, and orifice diameter on bubble formation in a wall-bubble injection configuration. A two-dimensional one-stage theoretical model based on a global force balance on the bubble evolving from a wall orifice in a cross liquid flow is presented in this work. In this model, relevant forces acting on the evolving bubble are expressed in terms of the bubble center of mass coordinates and solved simultaneously. Relevant forces in low gravity included the momentum flux, shear-lift, surface tension, drag and inertia forces. Under normal gravity conditions, the buoyancy force, which is dominant under such conditions, can be added to the force balance. Two detachment criteria were applicable depending on the gas to liquid momentum force ratio. For low ratios, the time when the bubble acceleration in the direction of the detachment angle is greater or equal to zero is calculated from the bubble x and y coordinates. This time is taken as the time at which all the detaching forces that are acting on the bubble are greater or equal to the attaching forces. For high gas to liquid momentum force ratios, the time at which the y coordinate less the bubble radius equals zero is calculated. The bubble diameter is evaluated at this time as the diameter at detachment from the fact that the bubble volume is simply given by the product of the gas flow rate and time elapsed. Comparison of the model s predictions was also made with predictions from a two-dimensional normal gravity model based on Kumar-Kuloor formulation and such a comparison is presented in this work.

Coordination of contractility, adhesion and flow in migrating Physarum amoebae.

PubMed

Lewis, Owen L; Zhang, Shun; Guy, Robert D; del Álamo, Juan C

2015-05-06

This work examines the relationship between spatio-temporal coordination of intracellular flow and traction stress and the speed of amoeboid locomotion of microplasmodia of Physarum polycephalum. We simultaneously perform particle image velocimetry and traction stress microscopy to measure the velocity of cytoplasmic flow and the stresses applied to the substrate by migrating Physarum microamoebae. In parallel, we develop a mathematical model of a motile cell which includes forces from the viscous cytosol, a poro-elastic, contractile cytoskeleton and adhesive interactions with the substrate. Our experiments show that flow and traction stress exhibit back-to-front-directed waves with a distinct phase difference. The model demonstrates that the direction and speed of locomotion are determined by this coordination between contraction, flow and adhesion. Using the model, we identify forms of coordination that generate model predictions consistent with experiments. We demonstrate that this coordination produces near optimal migration speed and is insensitive to heterogeneity in substrate adhesiveness. While it is generally thought that amoeboid motility is robust to changes in extracellular geometry and the nature of extracellular adhesion, our results demonstrate that coordination of adhesive forces is essential to producing robust migration. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Practical approach to subject-specific estimation of knee joint contact force.

PubMed

Knarr, Brian A; Higginson, Jill S

2015-08-20

Compressive forces experienced at the knee can significantly contribute to cartilage degeneration. Musculoskeletal models enable predictions of the internal forces experienced at the knee, but validation is often not possible, as experimental data detailing loading at the knee joint is limited. Recently available data reporting compressive knee force through direct measurement using instrumented total knee replacements offer a unique opportunity to evaluate the accuracy of models. Previous studies have highlighted the importance of subject-specificity in increasing the accuracy of model predictions; however, these techniques may be unrealistic outside of a research setting. Therefore, the goal of our work was to identify a practical approach for accurate prediction of tibiofemoral knee contact force (KCF). Four methods for prediction of knee contact force were compared: (1) standard static optimization, (2) uniform muscle coordination weighting, (3) subject-specific muscle coordination weighting and (4) subject-specific strength adjustments. Walking trials for three subjects with instrumented knee replacements were used to evaluate the accuracy of model predictions. Predictions utilizing subject-specific muscle coordination weighting yielded the best agreement with experimental data; however this method required in vivo data for weighting factor calibration. Including subject-specific strength adjustments improved models' predictions compared to standard static optimization, with errors in peak KCF less than 0.5 body weight for all subjects. Overall, combining clinical assessments of muscle strength with standard tools available in the OpenSim software package, such as inverse kinematics and static optimization, appears to be a practical method for predicting joint contact force that can be implemented for many applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

Practical approach to subject-specific estimation of knee joint contact force

PubMed Central

Knarr, Brian A.; Higginson, Jill S.

2015-01-01

Compressive forces experienced at the knee can significantly contribute to cartilage degeneration. Musculoskeletal models enable predictions of the internal forces experienced at the knee, but validation is often not possible, as experimental data detailing loading at the knee joint is limited. Recently available data reporting compressive knee force through direct measurement using instrumented total knee replacements offer a unique opportunity to evaluate the accuracy of models. Previous studies have highlighted the importance of subject-specificity in increasing the accuracy of model predictions; however, these techniques may be unrealistic outside of a research setting. Therefore, the goal of our work was to identify a practical approach for accurate prediction of tibiofemoral knee contact force (KCF). Four methods for prediction of knee contact force were compared: (1) standard static optimization, (2) uniform muscle coordination weighting, (3) subject-specific muscle coordination weighting and (4) subject-specific strength adjustments. Walking trials for three subjects with instrumented knee replacements were used to evaluate the accuracy of model predictions. Predictions utilizing subject-specific muscle coordination weighting yielded the best agreement with experimental data, however this method required in vivo data for weighting factor calibration. Including subject-specific strength adjustments improved models’ predictions compared to standard static optimization, with errors in peak KCF less than 0.5 body weight for all subjects. Overall, combining clinical assessments of muscle strength with standard tools available in the OpenSim software package, such as inverse kinematics and static optimization, appears to be a practical method for predicting joint contact force that can be implemented for many applications. PMID:25952546

Optimality and stability of intentional and unintentional actions: I. Origins of drifts in performance.

PubMed

Parsa, Behnoosh; Terekhov, Alexander; Zatsiorsky, Vladimir M; Latash, Mark L

2017-02-01

We address the nature of unintentional changes in performance in two papers. This first paper tested a hypothesis that unintentional changes in performance variables during continuous tasks without visual feedback are due to two processes. First, there is a drift of the referent coordinate for the salient performance variable toward the actual coordinate of the effector. Second, there is a drift toward minimum of a cost function. We tested this hypothesis in four-finger isometric pressing tasks that required the accurate production of a combination of total moment and total force with natural and modified finger involvement. Subjects performed accurate force-moment production tasks under visual feedback, and then visual feedback was removed for some or all of the salient variables. Analytical inverse optimization was used to compute a cost function. Without visual feedback, both force and moment drifted slowly toward lower absolute magnitudes. Over 15 s, the force drop could reach 20% of its initial magnitude while moment drop could reach 30% of its initial magnitude. Individual finger forces could show drifts toward both higher and lower forces. The cost function estimated using the analytical inverse optimization reduced its value as a consequence of the drift. We interpret the results within the framework of hierarchical control with referent spatial coordinates for salient variables at each level of the hierarchy combined with synergic control of salient variables. The force drift is discussed as a natural relaxation process toward states with lower potential energy in the physical (physiological) system involved in the task.

Optimality and stability of intentional and unintentional actions: I. Origins of drifts in performance

PubMed Central

Parsa, Behnoosh; Terekhov, Alexander; Zatsiorsky, Vladimir M.; Latash, Mark L.

2016-01-01

We address the nature of unintentional changes in performance in two papers. This first paper tested a hypothesis that unintentional changes in performance variables during continuous tasks without visual feedback are due to two processes. First, there is a drift of the referent coordinate for the salient performance variable toward the actual coordinate of the effector. Second, there is a drift toward minimum of a cost function. We tested this hypothesis in four-finger isometric pressing tasks that required the accurate production of a combination of total moment and total force with natural and modified finger involvement. Subjects performed accurate force/moment production tasks under visual feedback, and then visual feedback was removed for some or all of the salient variables. Analytical inverse optimization was used to compute a cost function. Without visual feedback, both force and moment drifted slowly toward lower absolute magnitudes. Over 15 s, the force drop could reach 20% of its initial magnitude while moment drop could reach 30% of its initial magnitude. Individual finger forces could show drifts toward both higher and lower forces. The cost function estimated using the analytical inverse optimization reduced its value as a consequence of the drift. We interpret the results within the framework of hierarchical control with referent spatial coordinates for salient variables at each level of the hierarchy combined with synergic control of salient variables. The force drift is discussed as a natural relaxation process toward states with lower potential energy in the physical (physiological) system involved in the task. PMID:27785549

Damped-Dynamics Flexible Fitting

PubMed Central

Kovacs, Julio A.; Yeager, Mark; Abagyan, Ruben

2008-01-01

In fitting atomic structures into EM maps, it often happens that the map corresponds to a different conformation of the structure. We have developed a new methodology to handle these situations that preserves the covalent geometry of the structure and allows the modeling of large deformations. The first goal is achieved by working in generalized coordinates (positional and internal coordinates), and the second by avoiding harmonic potentials. Instead, we use dampers (shock absorbers) between every pair of atoms, combined with a force field that attracts the atomic structure toward incompletely occupied regions of the EM map. The trajectory obtained by integrating the resulting equations of motion converges to a conformation that, in our validation cases, was very close to the target atomic structure. Compared to current methods, our approach is more efficient and robust against wrong solutions and to overfitting, and does not require user intervention or subjective decisions. Applications to the computation of transition pathways between known conformers, homology and loop modeling, as well as protein docking, are also discussed. PMID:18586844

Damped-dynamics flexible fitting.

PubMed

Kovacs, Julio A; Yeager, Mark; Abagyan, Ruben

2008-10-01

In fitting atomic structures into EM maps, it often happens that the map corresponds to a different conformation of the structure. We have developed a new methodology to handle these situations that preserves the covalent geometry of the structure and allows the modeling of large deformations. The first goal is achieved by working in generalized coordinates (positional and internal coordinates), and the second by avoiding harmonic potentials. Instead, we use dampers (shock absorbers) between every pair of atoms, combined with a force field that attracts the atomic structure toward incompletely occupied regions of the EM map. The trajectory obtained by integrating the resulting equations of motion converges to a conformation that, in our validation cases, was very close to the target atomic structure. Compared to current methods, our approach is more efficient and robust against wrong solutions and to overfitting, and does not require user intervention or subjective decisions. Applications to the computation of transition pathways between known conformers, homology and loop modeling, as well as protein docking, are also discussed.

Vibrational spectroscopic investigation and normal coordinate analysis of the fibrate hypolipidemic agent 5-(2,5-dimethylphenoxy)-2,2-dimethyl pentanoic acid (Gemfibrozil)

NASA Astrophysics Data System (ADS)

Priya, M. Siva; Benitta, T. Asenath; James, C.

2011-03-01

Colorless crystals of 5-(2,5-dimethylphenoxy)-2,2-dimethyl pentanoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-450 cm -1 and 4000-50 cm -1 respectively. Molecular structure is optimized with the help of B3LYP/6-31G (d) density functional theory method. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the σ ∗ antibonding orbitals and E (2) energies confirms the occurrence of intra-molecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of Normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.

Surface Diagnostics in Tribology Technology and Advanced Coatings Development

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1999-01-01

This paper discusses the methodologies used for surface property measurement of thin films and coatings, lubricants, and materials in the field of tribology. Surface diagnostic techniques include scanning electron microscopy, transmission electron microscopy, atomic force microscopy, stylus profilometry, x-ray diffraction, electron diffraction, Raman spectroscopy, Rutherford backscattering, elastic recoil spectroscopy, and tribology examination. Each diagnostic technique provides specific measurement results in its own unique way. In due course it should be possible to coordinate the different pieces of information provided by these diagnostic techniques into a coherent self-consistent description of the surface properties. Examples are given on the nature and character of thin diamond films.

Links Between the Deep Western Boundary Current, Labrador Sea Water Formation and Export, and the Meridional Overturning Circulation

NASA Astrophysics Data System (ADS)

Myers, Paul G.; Kulan, Nilgun

2010-05-01

Based on an isopyncal analysis of historical data, 3-year overlapping triad fields of objectively analysed temperature and salinity are produced for the Labrador Sea, covering 1949-1999. These fields are then used to spectrally nudge an eddy-permitting ocean general circulation model of the sub-polar gyre, otherwise forced by inter annually varying surface forcing based upon the Coordinated Ocean Reference Experiment (CORE). High frequency output from the reanalysis is used to examine Labrador Sea Water formation and its export. A number of different apprpoaches are used to estimate Labrador Sea Water formation, including an instanteous kinematic approach to calculate the annual rate of water mass subduction at a given density range. Historical transports are computed along sections at 53 and 56N for several different water masses for comparison with recent observations, showing a decline in the stength of the deep western boundary current with time. The variability of the strength of the meridional overturning circulation (MOC) from the reanalysis is also examined in both depth and density space. Linkages between MOC variability and water mass formation variability is considered.

An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field

PubMed Central

Xiang, Jin Yu; Ponder, Jay W.

2014-01-01

An extensible polarizable force field for transition metal ion was developed based on AMOEBA and the angular overlap model (AOM) with consistent treatment of electrostatics for all atoms. Parameters were obtained by fitting molecular mechanics (MM) energies to various ab initio gas-phase calculations. The results of parameterization were presented for copper (II) ion ligated to water and model fragments of amino acid residues involved in the copper binding sites of type 1 copper proteins. Molecular dynamics (MD) simulations were performed on aqueous copper (II) ion at various temperatures, as well as plastocyanin (1AG6) and azurin (1DYZ). Results demonstrated that the AMOEBA-AOM significantly improves the accuracy of classical MM in a number of test cases when compared to ab initio calculations. The Jahn-Teller distortion for hexa-aqua copper (II) complex was handled automatically without specifically designating axial and in-plane ligands. Analyses of MD trajectories resulted in a 6-coordination first solvation shell for aqueous copper (II) ion and a 1.8ns average residence time of water molecules. The ensemble average geometries of 1AG6 and 1DYZ copper binding sites were in general agreement with X-ray and previous computational studies. PMID:25045338

Leveraging Community to Promote Diversity and Inclusion within the IceCube Collaboration

NASA Astrophysics Data System (ADS)

Knackert, J.

2017-12-01

The IceCube Collaboration is an international research collaboration working to advance the field of particle astrophysics. It is comprised of more than 300 scientists, engineers, students, and support staff at 48 institutions in 12 countries. IceCube recognizes the value of increased diversity within STEM fields and is committed to improving this situation both within the collaboration and more broadly. The collaboration has dedicated a community manager to help coordinate and promote these efforts and has established a diversity task force as an internal resource and advising body. Here we will discuss how existing community structure was utilized to establish and maintain a focus on diversity within the collaboration. We will discuss methods for getting community members interested, informed, and invested, while helping them better understand the benefits associated with increased STEM diversity. We will also highlight the advantages of building a team of advocates within a community and the impact these individuals can have both internally and beyond. This work has been informed by the American Association for the Advancement of Science's inaugural cohort of the Community Engagement Fellows Program. The author has made the submission on behalf of the IceCube Collaboration Diversity Task Force.

Deformations of a pre-stretched and lubricated finite elastic membrane driven by non-uniform external forcing

NASA Astrophysics Data System (ADS)

Boyko, Evgeniy; Gat, Amir; Bercovici, Moran

2017-11-01

We study viscous-elastic dynamics of a fluid confined between a rigid plate and a finite pre-stretched circular elastic membrane, pinned at its boundaries. The membrane is subjected to forces acting either directly on the membrane or through a pressure distribution in the fluid. Under the assumptions of strong pre-stretching and small deformations of the elastic sheet, and by applying the lubrication approximation for the flow, we derive the Green's function for the resulting linearized 4th order diffusion equation governing the deformation field in cylindrical coordinates. In addition, defining an asymptotic expansion with the ratio of the induced to prescribed tension serving as the small parameter, we reduce the coupled Reynolds and non-linear von-Karman equations to a set of three one-way coupled linear equations. The solutions to these equations provide insight onto the effects of induced tension, and enable simplified prediction of the correction for the deformation field. Funded by the European Research Council (ERC) under the European Union'sHorizon 2020 Research and Innovation Programme, Grant Agreement No. 678734 (MetamorphChip). E.B. is supported by the Adams Fellowship Program.

Changes in measured vector magnetic fields when transformed into heliographic coordinates

NASA Technical Reports Server (NTRS)

Hagyard, M. J.

1987-01-01

The changes that occur in measured magnetic fields when they are transformed into a heliographic coordinate system are investigated. To carry out this investigation, measurements of the vector magnetic field of an active region that was observed at 1/3 the solar radius from disk center are taken, and the observed field is transformed into heliographic coordinates. Differences in the calculated potential field that occur when the heliographic normal component of the field is used as the boundary condition rather than the observed line-of-sight component are also examined. The results of this analysis show: (1) that the observed fields of sunspots more closely resemble the generally accepted picture of the distribution of umbral fields if they are displayed in heliographic coordinates; (2) that the differences in the potential calculations are less than 200 G in field strength and 20 deg in field azimuth outside sunspots; and (3) that differences in the two potential calculations in the sunspot areas are no more than 400 G in field strength but range from 60 to 80 deg in field azimuth in localized umbral areas.

Wheelchair Propulsion Biomechanics in Junior Basketball Players: A Method for the Evaluation of the Efficacy of a Specific Training Program

PubMed Central

Bergamini, Elena; Morelli, Francesca; Marchetti, Flavia; Vannozzi, Giuseppe; Polidori, Lorenzo; Paradisi, Francesco; Traballesi, Marco; Cappozzo, Aurelio

2015-01-01

As participation in wheelchair sports increases, the need of quantitative assessment of biomechanical performance indicators and of sports- and population-specific training protocols has become central. The present study focuses on junior wheelchair basketball and aims at (i) proposing a method to identify biomechanical performance indicators of wheelchair propulsion using an instrumented in-field test and (ii) developing a training program specific for the considered population and assessing its efficacy using the proposed method. Twelve athletes (10 M, 2 F, age = 17.1 ± 2.7 years, years of practice = 4.5 ± 1.8) equipped with wheelchair- and wrist-mounted inertial sensors performed a 20-metre sprint test. Biomechanical parameters related to propulsion timing, progression force, and coordination were estimated from the measured accelerations and used in a regression model where the time to complete the test was set as dependent variable. Force- and coordination-related parameters accounted for 80% of the dependent variable variance. Based on these results, a training program was designed and administered for three months to six of the athletes (the others acting as control group). The biomechanical indicators proved to be effective in providing additional information about the wheelchair propulsion technique with respect to the final test outcome and demonstrated the efficacy of the developed program. PMID:26543852

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

PubMed

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

PubMed Central

Wallace, Jason A.; Shen, Jana K.

2012-01-01

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future. PMID:23163362

Functional connectivity in the neuromuscular system underlying bimanual coordination

PubMed Central

de Vries, Ingmar E. J.; Daffertshofer, Andreas; Stegeman, Dick F.

2016-01-01

Neural synchrony has been suggested as a mechanism for integrating distributed sensorimotor systems involved in coordinated movement. To test the role of corticomuscular and intermuscular coherence in bimanual coordination, we experimentally manipulated the degree of coordination between hand muscles by varying the sensitivity of the visual feedback to differences in bilateral force. In 16 healthy participants, cortical activity was measured using EEG and muscle activity of the flexor pollicis brevis of both hands using high-density electromyography (HDsEMG). Using the uncontrolled manifold framework, coordination between bilateral forces was quantified by the synergy index RV in the time and frequency domain. Functional connectivity was assessed using corticomuscular coherence between muscle activity and cortical source activity and intermuscular coherence between bilateral EMG activity. The synergy index increased in the high coordination condition. RV was higher in the high coordination condition in frequencies between 0 and 0.5 Hz; for the 0.5- to 2-Hz frequency band, this pattern was inverted. Corticomuscular coherence in the beta band (16–30 Hz) was maximal in the contralateral motor cortex and was reduced in the high coordination condition. In contrast, intermuscular coherence was observed at 5–12 Hz and increased with bimanual coordination. Within-subject comparisons revealed a negative correlation between RV and corticomuscular coherence and a positive correlation between RV and intermuscular coherence. Our findings suggest two distinct neural pathways: 1) corticomuscular coherence reflects direct corticospinal projections involved in controlling individual muscles; and 2) intermuscular coherence reflects diverging pathways involved in the coordination of multiple muscles. PMID:27628205

Effectiveness of Healthcare Coordination in Patients with Chronic Respiratory Diseases.

PubMed

Kurpas, Donata; Szwamel, Katarzyna; Lenarcik, Dorota; Guzek, Marika; Prusaczyk, Artur; Żuk, Paweł; Michalowska, Jolanta; Grzeda, Agnieszka; Mroczek, Bożena

2017-08-12

Coordination of healthcare effectively prevents exacerbations and reduces the number of hospitalizations, emergency visits, and the mortality rate in patients with chronic respiratory diseases. The purpose of this study was to determine clinical effectiveness of ambulatory healthcare coordination in chronic respiratory patients and its effect on the level of healthcare services as an indicator of direct medical costs. We conducted a retrospective health record survey, using an online database of 550 patients with chronic respiratory diseases. There were decreases in breathing rate, heart rate, and the number of cigarettes smoked per day, and forced vital capacity (FVC) and forced expired volume in 1 s (FEV1) increased after the implementation of the coordinated healthcare structure. These benefits were accompanied by increases in the number of visits to the pulmonary outpatient clinic (p < 0.001), diagnostic costs (p < 0.001), and referrals to other outpatient clinics (p < 0.003) and hospitals (p < 0.001). The advantageous effects of healthcare coordination on clinical status of respiratory patients above outlined persisted over a 3-year period being reviewed.

Selective complexation of K+ and Na+ in simple polarizable ion-ligating systems.

PubMed

Bostick, David L; Brooks, Charles L

2010-09-29

An influx of experimental and theoretical studies of ion transport protein structure has inspired efforts to understand underlying determinants of ionic selectivity. Design principles for selective ion binding can be effectively isolated and interrogated using simplified models composed of a single ion surrounded by a set of ion-ligating molecular species. While quantum mechanical treatments of such systems naturally incorporate electronic degrees of freedom, their computational overhead typically prohibits thorough dynamic sampling of configurational space and, thus, requires approximations when determining ion-selective free energy. As an alternative, we employ dynamical simulations with a polarizable force field to probe the structure and K(+)/Na(+) selectivity in simple models composed of one central K(+)/Na(+) ion surrounded by 0-8 identical model compounds: N-methylacetamide, formamide, or water. In the absence of external restraints, these models represent gas-phase clusters displaying relaxed coordination structures with low coordination number. Such systems display Na(+) selectivity when composed of more than ∼3 organic carbonyl-containing compounds and always display K(+) selectivity when composed of water molecules. Upon imposing restraints that solely enforce specific coordination numbers, we find all models are K(+)-selective when ∼7-8-fold ion coordination is achieved. However, when models composed of the organic compounds provide ∼4-6-fold coordination, they retain their Na(+) selectivity. From these trends, design principles emerge that are of basic importance in the behavior of K(+) channel selectivity filters and suggest a basis not only for K(+) selectivity but also for modulation of block and closure by smaller ions.

Multi-muscle synergies in an unusual postural task: quick shear force production.

PubMed

Robert, Thomas; Zatsiorsky, Vladimir M; Latash, Mark L

2008-05-01

We considered a hypothetical two-level hierarchy participating in the control of vertical posture. The framework of the uncontrolled manifold (UCM) hypothesis was used to explore the muscle groupings (M-modes) and multi-M-mode synergies involved in the stabilization of a time profile of the shear force in the anterior-posterior direction. Standing subjects were asked to produce pulses of shear force into a target using visual feedback while trying to minimize the shift of the center of pressure (COP). Principal component analysis applied to integrated muscle activation indices identified three M-modes. The composition of the M-modes was similar across subjects and the two directions of the shear force pulse. It differed from the composition of M-modes described in earlier studies of more natural actions associated with large COP shifts. Further, the trial-to-trial M-mode variance was partitioned into two components: one component that does not affect a particular performance variable (V(UCM)), and its orthogonal component (V(ORT)). We argued that there is a multi-M-mode synergy stabilizing this particular performance variable if V(UCM) is higher than V(ORT). Overall, we found a multi-M-mode synergy stabilizing both shear force and COP coordinate. For the shear force, this synergy was strong for the backward force pulses and nonsignificant for the forward pulses. An opposite result was found for the COP coordinate: the synergy was stronger for the forward force pulses. The study shows that M-mode composition can change in a task-specific way and that two different performance variables can be stabilized using the same set of elemental variables (M-modes). The different dependences of the ΔV indices for the shear force and COP coordinate on the force pulse direction supports applicability of the principle of superposition (separate controllers for different performance variables) to the control of different mechanical variables in postural tasks. The M-mode composition allows a natural mechanical interpretation.

Flexible porous coordination polymer of Ni(II) for developing nanoparticles through acid formation and redox activity of the framework

NASA Astrophysics Data System (ADS)

Agarwal, Rashmi A.

2017-10-01

Immobilization of the nanoparticles (NPs) in a two dimensional porous coordination polymer (PCP) is currently an emerging field for a number of applications. But still it is a great challenge to fabricate any specified metal NPs in a single network. Herein the synthesis of Au, Pd, Mn, Fe, Cu, Zn, Mg, Li, Fe/Cu, Zn/Mg etc, NPs in a highly flexible PCP of Ni(II); {[Ni3(TBIB)2(BTC)2(H2O)6]·5C2H5OH·9H2O}n [TBIB = 1,3,5-tri(1H-benzo[d]imidazol-1-yl)benzene, H3BTC = 1,3,5-benzenetricarboxylic acid] have been reported. This universal host is able to grow mixed metal NPs from mixed metal precursors. Monodentate carboxylate groups of BTC linker act as anchoring sites for the metal ions of the metal precursors. This is the main driving force to grow NPs within the cavities along with the high flexibility of this polymer at room temperature. Mechanism involves acid formation followed by redox reaction to synthesize metal NPs explained by EPR and FTIR. Paramagnetic properties have been shown by as-synthesized Fe NPs integrated framework at room temperature under applied magnetic field up to 17,500 Oe.

Path description of coordinate-space amplitudes

NASA Astrophysics Data System (ADS)

Erdoǧan, Ozan; Sterman, George

2017-06-01

We develop a coordinate version of light-cone-ordered perturbation theory, for general time-ordered products of fields, by carrying out integrals over one light-cone coordinate for each interaction vertex. The resulting expressions depend on the lengths of paths, measured in the same light-cone coordinate. Each path is associated with a denominator equal to a "light-cone deficit," analogous to the "energy deficits" of momentum-space time- or light-cone-ordered perturbation theory. In effect, the role played by intermediate states in momentum space is played by paths between external fields in coordinate space. We derive a class of identities satisfied by coordinate diagrams, from which their imaginary parts can be derived. Using scalar QED as an example, we show how the eikonal approximation arises naturally when the external points in a Green function approach the light cone, and we give applications to products of Wilson lines. Although much of our discussion is directed at massless fields in four dimensions, we extend the formalism to massive fields and dimensional regularization.

Correlations of psycho-physiological parameters influencing the physical fitness of aged women.

PubMed

Bretz, É; Kóbor-Nyakas, D É; Bretz, K J; Hrehuss, N; Radák, Z; Nyakas, Csaba

2014-12-01

Regular assessment of psycho-physiological parameters in aged subjects helps to clarify physical and mental conditions which are important in the prevention of health-endangering events to assure a healthy aging. Thirty older care female residents consented voluntarily to participate in the study. The somatic and psycho-physiological parameters recorded were handgrip force, disjunctive reaction time, balance control and whole body movement coordination, the electrocardiogram and heart rate variability. Significant correlations were found between (a) reaction time and balance control efficiency (r = -0.567, p < 0.009), (b) reaction time and movement coordination accuracy (r = -0.453, p < 0.045), (c) cardiac state and movement coordination accuracy (r = 0.545, p < 0.016), (d) cardiac stress and cardiac state (r = -0.495, p < 0.031), and (e) cardiac stress and force (r = -0.822, p < 0.045). In conclusion, for the aim of establishing basic battery tests for assessing psycho-physiological condition of physical fitness our results emphasize the importance of systematic physical activity, endurance and strength training supporting muscle force, balance control and whole-body movement coordination, in addition to improving the cardiac stress index level. The strong interrelation among these parameters allows the drawing of a more complete view regarding the health condition of aged individuals.

Acoustic backscattering and radiation force on a rigid elliptical cylinder in plane progressive waves.

PubMed

Mitri, F G

2016-03-01

This work proposes a formal analytical theory using the partial-wave series expansion (PWSE) method in cylindrical coordinates, to calculate the acoustic backscattering form function as well as the radiation force-per-length on an infinitely long elliptical (non-circular) cylinder in plane progressive waves. The major (or minor) semi-axis of the ellipse coincides with the direction of the incident waves. The scattering coefficients for the rigid elliptical cylinder are determined by imposing the Neumann boundary condition for an immovable surface and solving a resulting system of linear equations by matrix inversion. The present method, which utilizes standard cylindrical (Bessel and Hankel) wave functions, presents an advantage over the solution for the scattering that is ordinarily expressed in a basis of elliptical Mathieu functions (which are generally non-orthogonal). Furthermore, an integral equation showing the direct connection of the radiation force function with the square of the scattering form function in the far-field from the scatterer (applicable for plane waves only), is noted and discussed. An important application of this integral equation is the adequate evaluation of the radiation force function from a bistatic measurement (i.e., in the polar plane) of the far-field scattering from any 2D object of arbitrary shape. Numerical predictions are evaluated for the acoustic backscattering form function and the radiation force function, which is the radiation force per unit length, per characteristic energy density, and per unit cross-sectional surface of the ellipse, with particular emphasis on the aspect ratio a/b, where a and b are the semi-axes, as well as the dimensionless size parameter kb, without the restriction to a particular range of frequencies. The results are particularly relevant in acoustic levitation, acousto-fluidics and particle dynamics applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Measurements of Aerodynamic Damping in the MIT Transonic Rotor

NASA Technical Reports Server (NTRS)

Crawley, E. F.

1981-01-01

A method was developed and demonstrated for the direct measurement of aerodynamic forcing and aerodynamic damping of a transonic compressor. The method is based on the inverse solution of the structural dynamic equations of motion of the blade disk system in order to determine the forces acting on the system. The disturbing and damping forces acting on a given blade are determined if the equations of motion are expressed in individual blade coordinates. If the structural dynamic equations are transformed to multiblade coordinates, the damping can be measured for blade disk modes, and related to a reduced frequency and interblade phase angle. In order to measure the aerodynamic damping in this way, the free response to a known excitation is studied.

Evolution of Logistics: Supporting NATO’s Multinational Corps

DTIC Science & Technology

1991-02-15

French Munitions Council was formed to coordinate the pooling of common use items (ammunition, 2 petroleum products, and food .) Problems remained...recipient countries provided the U.S. forces food , housing, transportation, training facilities, etc. This was particularly true for the 24 U.S. forces in...Commonwealth forces ’with perishable foods and petroleum products, and the ROK forces with war materiel. 3 4 The forces of each nation arrived in Korea

Local Wind Influence on Freshwater Plume Behavior: Application to the Catalan Shelf.

NASA Astrophysics Data System (ADS)

Liste, Maria; Grifoll, Manel; Monbaliu, Jaak; Keupers, Ingrid; Komijani, Homayoon

2013-04-01

Introduction Freshwater fluxes are not always considered, and often their 3D character is neglected. The "distributed" continental run-off is seldom taken into consideration. The main aim of the EU-FP7 Field_Ac project (www.field_ac.eu), was to improve operational service for coastal areas and to generate added value for shelf and regional scale predictions including land discharge as a boundary condition. In this paper the dispersal of a fresh water plume in a small part of the Catalan Coast (NW Mediterranean Sea) caused by a flash flood event in March 2011 is presented in response to the local wind forcing. Observations and modeling results are shown for a short period but with a large impact on the receiving coastal waters. Methodology and aim For the coastal circulation model, version 3.0 of the Regional Ocean Modeling System [ROMS, Shchepetkin and McWilliams, 2005] has been chosen. ROMS solves the 3-D Reynolds-Averaged Navier-Stokes equations in sigma coordinates. The code design is modular, so that different choices for advection and mixing, for example, may be applied by simply modifying preprocessor flags. Nested increasing-resolution models have been implemented in order to reproduce with sufficient spatial resolution the coastal circulation and the river plume evolution in a small portion of the Catalan coastal area. The boundary conditions for the largest domain model are obtained from the MyOcean products. River and urban run-off are estimated based on measured or predicted rainfall in the contributing catchments areas. Conceptual models based on a reservoir-type schematization of the river and sewer network have been set up to allow for fast prediction of the different point source boundary conditions [Keupers et al., 2011]. Model output data are compared to in situ data from dedicated campaigns during the Field_AC Project and to data from operational buoys in the Catalan coastal area. Results Wind forcing leads to freshwater spreading. As expected, wind speed and direction and the magnitude of the fresh water discharge affect substantially the plume behavior. This case study illustrates clearly the need to consider both the wind forcing and the fresh water discharge as part of a single system. References Field_AC project (www.field_ac.eu), EU- FP7-SPACE-2009-1-242284. Keupers, I., Willems, P., Fernandez Sainz, J., Bricheno, L., Wolf, J., Polton, J., Howarth, J., Carniel, S., Staneva, J. (2011). Methodology (including best practice guidelines) on how to identify and incorporate 'concentrated' and 'distributed' run-off in pre-operational forecasts, based on the input and requirements from our users. FIELD_AC project, D3.1, 90 pp. MyOcean products (http://www.myocean.eu/). Shchepetkin and McWilliams, 2005. The Regional Ocean Modeling System (ROMS): A split-explicit, free-surface, topography-following coordinates ocean model. Ocean Modelling. Vol. 9 pp. 347-404.

Report of the Task Force on Human Rights.

ERIC Educational Resources Information Center

National Education Association, Washington, DC.

The NEA Task Force was instructed to "recommend to the Executive Committee a structure and program for the coordination and expansion of the human rights activities of the NEA and of the departments, divisions, commissions, and committees." Their recommendations and a discussion of the forces in American society that make them necessary comprise…

Final Environmental Assessment for the Proposed Antenna Construction at the Existing ADF Remote Terminal Facility, Buckley, Air Force Base, Colorado

DTIC Science & Technology

2004-09-01

November. Buckley Air Force Base (BAFB). 2003a. Electronic mail correspondence from Janet Wade, Base Population. July . Buckley Air Force Base...please contact Amy Pallante , our Section 106 Compliance Coordinator, at (303) 866-4678. Sincerely, ~~=i~::t State Historic Preservation Officer

Child Protection, Public Services and the Chimera of Market Force Efficiency.

ERIC Educational Resources Information Center

Barker, Richard W.

1996-01-01

Describes child protection systems in England and ongoing changes in their services. Considers effects of a market force approach on the organization of child protection services in relation to coordination versus fragmentation and profit versus professionalism. Concludes that the idea that a market force approach to child protection will lead to…

Nonlinear normal vibration modes in the dynamics of nonlinear elastic systems

NASA Astrophysics Data System (ADS)

Mikhlin, Yu V.; Perepelkin, N. V.; Klimenko, A. A.; Harutyunyan, E.

2012-08-01

Nonlinear normal modes (NNMs) are a generalization of the linear normal vibrations. By the Kauderer-Rosenberg concept in the regime of the NNM all position coordinates are single-values functions of some selected position coordinate. By the Shaw-Pierre concept, the NNM is such a regime when all generalized coordinates and velocities are univalent functions of a couple of dominant (active) phase variables. The NNMs approach is used in some applied problems. In particular, the Kauderer-Rosenberg NNMs are analyzed in the dynamics of some pendulum systems. The NNMs of forced vibrations are investigated in a rotor system with an isotropic-elastic shaft. A combination of the Shaw-Pierre NNMs and the Rauscher method is used to construct the forced NNMs and the frequency responses in the rotor dynamics.

The free energy of a reaction coordinate at multiple constraints: a concise formulation

NASA Astrophysics Data System (ADS)

Schlitter, Jürgen; Klähn, Marco

The free energy as a function of the reaction coordinate (rc) is the key quantity for the computation of equilibrium and kinetic quantities. When it is considered as the potential of mean force, the problem is the calculation of the mean force for given values of the rc. We reinvestigate the PMCF (potential of mean constraint force) method which applies a constraint to the rc to compute the mean force as the mean negative constraint force and a metric tensor correction. The latter allows for the constraint imposed to the rc and possible artefacts due to multiple constraints of other variables which for practical reasons are often used in numerical simulations. Two main results are obtained that are of theoretical and practical interest. First, the correction term is given a very concise and simple shape which facilitates its interpretation and evaluation. Secondly, a theorem describes various rcs and possible combinations with constraints that can be used without introducing any correction to the constraint force. The results facilitate the computation of free energy by molecular dynamics simulations.

47 CFR 73.186 - Establishment of effective field at one kilometer.

Code of Federal Regulations, 2010 CFR

2010-10-01

... coordinate paper, plot field strengths as ordinate and distance as abscissa. (ii) Using semi-log coordinate paper, plot field strength times distance as ordinate on the log scale and distance as abscissa on the...

Gyration-radius dynamics in structural transitions of atomic clusters.

PubMed

Yanao, Tomohiro; Koon, Wang S; Marsden, Jerrold E; Kevrekidis, Ioannis G

2007-03-28

This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecular internal space. The method focuses on the dynamics of three coarse variables, the molecular gyration radii. By using the framework of geometric mechanics and hyperspherical coordinates, the internal motions of a molecule are described in terms of these three gyration radii and hyperangular modes. The gyration radii serve as slow collective variables, while the remaining hyperangular modes serve as rapidly oscillating "bath" modes. Internal equations of motion reveal that the gyration radii are subject to two different kinds of forces: One is the ordinary force that originates from the potential energy function of the system, while the other is an internal centrifugal force. The latter originates from the dynamical coupling of the gyration radii with the hyperangular modes. The effects of these two forces often counteract each other: The potential force generally works to keep the internal mass distribution of the system compact and symmetric, while the internal centrifugal force works to inflate and elongate it. Averaged fields of these two forces are calculated numerically along a reaction path for the structural transition of the molecule in the three-dimensional space of gyration radii. By integrating the sum of these two force fields along the reaction path, an effective energy curve is deduced, which quantifies the gross work necessary for the system to change its mass distribution along the reaction path. This effective energy curve elucidates the energy-dependent switching of the structural preference between symmetric and asymmetric conformations. The present methodology should be of wide use for the systematic reduction of dimensionality as well as for the identification of kinematic barriers associated with the rearrangement of mass distribution in a variety of molecular reaction dynamics in vacuum.

Gyration-radius dynamics in structural transitions of atomic clusters

NASA Astrophysics Data System (ADS)

Yanao, Tomohiro; Koon, Wang S.; Marsden, Jerrold E.; Kevrekidis, Ioannis G.

2007-03-01

This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecular internal space. The method focuses on the dynamics of three coarse variables, the molecular gyration radii. By using the framework of geometric mechanics and hyperspherical coordinates, the internal motions of a molecule are described in terms of these three gyration radii and hyperangular modes. The gyration radii serve as slow collective variables, while the remaining hyperangular modes serve as rapidly oscillating "bath" modes. Internal equations of motion reveal that the gyration radii are subject to two different kinds of forces: One is the ordinary force that originates from the potential energy function of the system, while the other is an internal centrifugal force. The latter originates from the dynamical coupling of the gyration radii with the hyperangular modes. The effects of these two forces often counteract each other: The potential force generally works to keep the internal mass distribution of the system compact and symmetric, while the internal centrifugal force works to inflate and elongate it. Averaged fields of these two forces are calculated numerically along a reaction path for the structural transition of the molecule in the three-dimensional space of gyration radii. By integrating the sum of these two force fields along the reaction path, an effective energy curve is deduced, which quantifies the gross work necessary for the system to change its mass distribution along the reaction path. This effective energy curve elucidates the energy-dependent switching of the structural preference between symmetric and asymmetric conformations. The present methodology should be of wide use for the systematic reduction of dimensionality as well as for the identification of kinematic barriers associated with the rearrangement of mass distribution in a variety of molecular reaction dynamics in vacuum.

Learning to push and learning to move: the adaptive control of contact forces

PubMed Central

Casadio, Maura; Pressman, Assaf; Mussa-Ivaldi, Ferdinando A.

2015-01-01

To be successful at manipulating objects one needs to apply simultaneously well controlled movements and contact forces. We present a computational theory of how the brain may successfully generate a vast spectrum of interactive behaviors by combining two independent processes. One process is competent to control movements in free space and the other is competent to control contact forces against rigid constraints. Free space and rigid constraints are singularities at the boundaries of a continuum of mechanical impedance. Within this continuum, forces and motions occur in “compatible pairs” connected by the equations of Newtonian dynamics. The force applied to an object determines its motion. Conversely, inverse dynamics determine a unique force trajectory from a movement trajectory. In this perspective, we describe motor learning as a process leading to the discovery of compatible force/motion pairs. The learned compatible pairs constitute a local representation of the environment's mechanics. Experiments on force field adaptation have already provided us with evidence that the brain is able to predict and compensate the forces encountered when one is attempting to generate a motion. Here, we tested the theory in the dual case, i.e., when one attempts at applying a desired contact force against a simulated rigid surface. If the surface becomes unexpectedly compliant, the contact point moves as a function of the applied force and this causes the applied force to deviate from its desired value. We found that, through repeated attempts at generating the desired contact force, subjects discovered the unique compatible hand motion. When, after learning, the rigid contact was unexpectedly restored, subjects displayed after effects of learning, consistent with the concurrent operation of a motion control system and a force control system. Together, theory and experiment support a new and broader view of modularity in the coordinated control of forces and motions. PMID:26594163

Real-time deformations of organ based on structural mechanics for surgical simulators

NASA Astrophysics Data System (ADS)

Nakaguchi, Toshiya; Tagaya, Masashi; Tamura, Nobuhiko; Tsumura, Norimichi; Miyake, Yoichi

2006-03-01

This research proposes the deformation model of organs for the development of the medical training system using Virtual Reality (VR) technology. First, the proposed model calculates the strains of coordinate axis. Secondly, the deformation is obtained by mapping the coordinate of the object to the strained coordinate. We assume the beams in the coordinate space to calculate the strain of the coordinate axis. The forces acting on the object are converted to the forces applied to the beams. The bend and the twist of the beams are calculated based on the theory of structural mechanics. The bend is derived by the finite element method. We propose two deformation methods which differ in the position of the beams in the coordinate space. One method locates the beams along the three orthogonal axes (x, y, z). Another method locates the beam in the area where the deformation is large. In addition, the strain of the coordinate axis is attenuated in proportion to the distance from the point of action to consider the attenuation of the stress which is a viscoelastic feature of the organs. The proposed model needs less computational cost compared to the conventional deformation method since our model does not need to divide the object into the elasticity element. The proposed model was implemented in the laparoscopic surgery training system, and a real-time deformation can be realized.

SAGE - MULTIDIMENSIONAL SELF-ADAPTIVE GRID CODE

NASA Technical Reports Server (NTRS)

Davies, C. B.

1994-01-01

SAGE, Self Adaptive Grid codE, is a flexible tool for adapting and restructuring both 2D and 3D grids. Solution-adaptive grid methods are useful tools for efficient and accurate flow predictions. In supersonic and hypersonic flows, strong gradient regions such as shocks, contact discontinuities, shear layers, etc., require careful distribution of grid points to minimize grid error and produce accurate flow-field predictions. SAGE helps the user obtain more accurate solutions by intelligently redistributing (i.e. adapting) the original grid points based on an initial or interim flow-field solution. The user then computes a new solution using the adapted grid as input to the flow solver. The adaptive-grid methodology poses the problem in an algebraic, unidirectional manner for multi-dimensional adaptations. The procedure is analogous to applying tension and torsion spring forces proportional to the local flow gradient at every grid point and finding the equilibrium position of the resulting system of grid points. The multi-dimensional problem of grid adaption is split into a series of one-dimensional problems along the computational coordinate lines. The reduced one dimensional problem then requires a tridiagonal solver to find the location of grid points along a coordinate line. Multi-directional adaption is achieved by the sequential application of the method in each coordinate direction. The tension forces direct the redistribution of points to the strong gradient region. To maintain smoothness and a measure of orthogonality of grid lines, torsional forces are introduced that relate information between the family of lines adjacent to one another. The smoothness and orthogonality constraints are direction-dependent, since they relate only the coordinate lines that are being adapted to the neighboring lines that have already been adapted. Therefore the solutions are non-unique and depend on the order and direction of adaption. Non-uniqueness of the adapted grid is acceptable since it makes possible an overall and local error reduction through grid redistribution. SAGE includes the ability to modify the adaption techniques in boundary regions, which substantially improves the flexibility of the adaptive scheme. The vectorial approach used in the analysis also provides flexibility. The user has complete choice of adaption direction and order of sequential adaptions without concern for the computational data structure. Multiple passes are available with no restraint on stepping directions; for each adaptive pass the user can choose a completely new set of adaptive parameters. This facility, combined with the capability of edge boundary control, enables the code to individually adapt multi-dimensional multiple grids. Zonal grids can be adapted while maintaining continuity along the common boundaries. For patched grids, the multiple-pass capability enables complete adaption. SAGE is written in FORTRAN 77 and is intended to be machine independent; however, it requires a FORTRAN compiler which supports NAMELIST input. It has been successfully implemented on Sun series computers, SGI IRIS's, DEC MicroVAX computers, HP series computers, the Cray YMP, and IBM PC compatibles. Source code is provided, but no sample input and output files are provided. The code reads three datafiles: one that contains the initial grid coordinates (x,y,z), one that contains corresponding flow-field variables, and one that contains the user control parameters. It is assumed that the first two datasets are formatted as defined in the plotting software package PLOT3D. Several machine versions of PLOT3D are available from COSMIC. The amount of main memory is dependent on the size of the matrix. The standard distribution medium for SAGE is a 5.25 inch 360K MS-DOS format diskette. It is also available on a .25 inch streaming magnetic tape cartridge in UNIX tar format or on a 9-track 1600 BPI ASCII CARD IMAGE format magnetic tape. SAGE was developed in 1989, first released as a 2D version in 1991 and updated to 3D in 1993.

Human-Human Interaction Forces and Interlimb Coordination During Side-by-Side Walking With Hand Contact.

PubMed

Sylos-Labini, Francesca; d'Avella, Andrea; Lacquaniti, Francesco; Ivanenko, Yury

2018-01-01

Handholding can naturally occur between two walkers. When people walk side-by-side, either with or without hand contact, they often synchronize their steps. However, despite the importance of haptic interaction in general and the natural use of hand contact between humans during walking, few studies have investigated forces arising from physical interactions. Eight pairs of adult subjects participated in this study. They walked on side-by-side treadmills at 4 km/h independently and with hand contact. Only hand contact-related sensory information was available for unintentional synchronization, while visual and auditory communication was obstructed. Subjects walked at their natural cadences or following a metronome. Limb kinematics, hand contact 3D interaction forces and EMG activity of 12 upper limb muscles were recorded. Overall, unintentional step frequency locking was observed during about 40% of time in 88% of pairs walking with hand contact. On average, the amplitude of contact arm oscillations decreased while the contralateral (free) arm oscillated in the same way as during normal walking. Interestingly, EMG activity of the shoulder muscles of the contact arm did not decrease, and their synergistic pattern remained similar. The amplitude of interaction forces and of trunk oscillations was similar for synchronized and non-synchronized steps, though the synchronized steps were characterized by significantly more regular orientations of interaction forces. Our results further support the notion that gait synchronization during natural walking is common, and that it may occur through interaction forces. Conservation of the proximal muscle activity of the contact (not oscillating) arm is consistent with neural coupling between cervical and lumbosacral pattern generation circuitries ("quadrupedal" arm-leg coordination) during human gait. Overall, the findings suggest that individuals might integrate force interaction cues to communicate and coordinate steps during walking.

Human-Human Interaction Forces and Interlimb Coordination During Side-by-Side Walking With Hand Contact

PubMed Central

Sylos-Labini, Francesca; d'Avella, Andrea; Lacquaniti, Francesco; Ivanenko, Yury

2018-01-01

Handholding can naturally occur between two walkers. When people walk side-by-side, either with or without hand contact, they often synchronize their steps. However, despite the importance of haptic interaction in general and the natural use of hand contact between humans during walking, few studies have investigated forces arising from physical interactions. Eight pairs of adult subjects participated in this study. They walked on side-by-side treadmills at 4 km/h independently and with hand contact. Only hand contact-related sensory information was available for unintentional synchronization, while visual and auditory communication was obstructed. Subjects walked at their natural cadences or following a metronome. Limb kinematics, hand contact 3D interaction forces and EMG activity of 12 upper limb muscles were recorded. Overall, unintentional step frequency locking was observed during about 40% of time in 88% of pairs walking with hand contact. On average, the amplitude of contact arm oscillations decreased while the contralateral (free) arm oscillated in the same way as during normal walking. Interestingly, EMG activity of the shoulder muscles of the contact arm did not decrease, and their synergistic pattern remained similar. The amplitude of interaction forces and of trunk oscillations was similar for synchronized and non-synchronized steps, though the synchronized steps were characterized by significantly more regular orientations of interaction forces. Our results further support the notion that gait synchronization during natural walking is common, and that it may occur through interaction forces. Conservation of the proximal muscle activity of the contact (not oscillating) arm is consistent with neural coupling between cervical and lumbosacral pattern generation circuitries (“quadrupedal” arm-leg coordination) during human gait. Overall, the findings suggest that individuals might integrate force interaction cues to communicate and coordinate steps during walking. PMID:29563883

New coordination features; A bridging pyridine and the forced shortest non-covalent distance between two CO 3 2- species

DOE PAGES

Velasco, V.; Aguilà, D.; Barrios, L. A.; ...

2014-09-29

The aerobic reaction of the multidentate ligand 2,6-bis-(3-oxo-3-(2-hydroxyphenyl)-propionyl)-pyridine, H 4L, with Co (II) salts in strong basic conditions produces the clusters [Co 4(L) 2(OH)(py) 7]NO 3 (1) and [Co 8Na 4(L) 4(OH) 2(CO 3) 2(py) 10](BF 4) 2 (2). Analysis of their structure unveils unusual coordination features including a very rare bridging pyridine ligand or two trapped carbonate anions within one coordination cage, forced to stay at an extremely close distance (d O···O = 1.946 Å). This unprecedented non-bonding proximity represents a meeting point between long covalent interactions and “intermolecular” contacts. These original motifs have been analysed here through DFTmore » calculations, which have yielded interaction energies and the reduced repulsion energy experimented by both CO 3 2- anions when located in close proximity inside the coordination cage.« less

Stability of steady hand force production explored across spaces and methods of analysis.

PubMed

de Freitas, Paulo B; Freitas, Sandra M S F; Lewis, Mechelle M; Huang, Xuemei; Latash, Mark L

2018-06-01

We used the framework of the uncontrolled manifold (UCM) hypothesis and explored the reliability of several outcome variables across different spaces of analysis during a very simple four-finger accurate force production task. Fourteen healthy, young adults performed the accurate force production task with each hand on 3 days. Small spatial finger perturbations were generated by the "inverse piano" device three times per trial (lifting the fingers 1 cm/0.5 s and lowering them). The data were analyzed using the following main methods: (1) computation of indices of the structure of inter-trial variance and motor equivalence in the space of finger forces and finger modes, and (2) analysis of referent coordinates and apparent stiffness values for the hand. Maximal voluntary force and the index of enslaving (unintentional finger force production) showed good to excellent reliability. Strong synergies stabilizing total force were reflected in both structure of variance and motor equivalence indices. Variance within the UCM and the index of motor equivalent motion dropped over the trial duration and showed good to excellent reliability. Variance orthogonal to the UCM and the index of non-motor equivalent motion dropped over the 3 days and showed poor to moderate reliability. Referent coordinate and apparent stiffness indices co-varied strongly and both showed good reliability. In contrast, the computed index of force stabilization showed poor reliability. The findings are interpreted within the scheme of neural control with referent coordinates involving the hierarchy of two basic commands, the r-command and c-command. The data suggest natural drifts in the finger force space, particularly within the UCM. We interpret these drifts as reflections of a trade-off between stability and optimization of action. The implications of these findings for the UCM framework and future clinical applications are explored in the discussion. Indices of the structure of variance and motor equivalence show good reliability and can be recommended for applied studies.

A 3D, finite element model for baroclinic circulation on the Vancouver Island continental shelf

USGS Publications Warehouse

Walters, R.A.; Foreman, M.G.G.

1992-01-01

This paper describes the development and application of a 3-dimensional model of the barotropic and baroclinic circulation on the continental shelf west of Vancouver Island, Canada. A previous study with a 2D barotropic model and field data revealed that several tidal constituents have a significant baroclinic component (the K1 in particular). Thus we embarked on another study with a 3D model to study the baroclinic effects on the residual and several selected tidal constituents. The 3D model uses a harmonic expansion in time and a finite element discretization in space. All nonlinear terms are retained, including quadratic bottom stress, advection and wave transport (continuity nonlinearity). The equations are solved as a global and a local problem, where the global problem is the solution of the wave equation formulation of the shallow water equations, and the local problem is the solution of the momentum equation for the vertical velocity profile. These equations are coupled to the advection-diffusion equation for density so that density gradient forcing is included in the momentum equations. However, the study presented here describes diagnostic calculations for the baroclinic residual circulation only. The model is sufficiently efficient that it encourages sensitivity testing with a large number of model runs. In this sense, the model is akin to an extension of analytical solutions to the domain of irregular geometry and bottom topography where this parameter space can be explored in some detail. In particular, the consequences of the sigma coordinate system used by the model are explored. Test cases using an idealized representation of the continental shelf, shelf break and shelf slope, lead to an estimation of the velocity errors caused by interpolation errors inherent in the sigma coordinate system. On the basis of these estimates, the computational grid used in the 2D model is found to have inadequate resolution. Thus a new grid is generated with increased accuracy in the region of the shelf break. However, even with increased resolution, spurious baroclinic circulation seaward of the shelf break and in the vicinity of Juan de Fuca canyon remained a significant problem when the pressure gradient terms were evaluated using the ?? coordinate system and using a realistic density profile. With the new grid, diagnostic calculations of the barotropic and baroclinic residual circulation are performed using forcing from the observed ??t (density) field and from the gradient of this field. ?? 1992.

Improved estimation of ligand macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

NASA Astrophysics Data System (ADS)

Khandelwal, Akash; Balaz, Stefan

2007-01-01

Structure-based predictions of binding affinities of ligands binding to proteins by coordination bonds with transition metals, covalent bonds, and bonds involving charge re-distributions are hindered by the absence of proper force fields. This shortcoming affects all methods which use force-field-based molecular simulation data on complex formation for affinity predictions. One of the most frequently used methods in this category is the Linear Response (LR) approach of Åquist, correlating binding affinities with van der Waals and electrostatic energies, as extended by Jorgensen's inclusion of solvent-accessible surface areas. All these terms represent the differences, upon binding, in the ensemble averages of pertinent quantities, obtained from molecular dynamics (MD) or Monte Carlo simulations of the complex and of single components. Here we report a modification of the LR approach by: (1) the replacement of the two energy terms through the single-point QM/MM energy of the time-averaged complex structure from an MD simulation; and (2) a rigorous consideration of multiple modes (mm) of binding. The first extension alleviates the force-field related problems, while the second extension deals with the ligands exhibiting large-scale motions in the course of an MD simulation. The second modification results in the correlation equation that is nonlinear in optimized coefficients, but does not lead to an increase in the number of optimized coefficients. The application of the resulting mm QM/MM LR approach to the inhibition of zinc-dependent gelatinase B (matrix metalloproteinase 9) by 28 hydroxamate ligands indicates a significant improvement of descriptive and predictive abilities.

Learning and coordinating in a multilayer network

PubMed Central

Lugo, Haydée; Miguel, Maxi San

2015-01-01

We introduce a two layer network model for social coordination incorporating two relevant ingredients: a) different networks of interaction to learn and to obtain a pay-off, and b) decision making processes based both on social and strategic motivations. Two populations of agents are distributed in two layers with intralayer learning processes and playing interlayer a coordination game. We find that the skepticism about the wisdom of crowd and the local connectivity are the driving forces to accomplish full coordination of the two populations, while polarized coordinated layers are only possible for all-to-all interactions. Local interactions also allow for full coordination in the socially efficient Pareto-dominant strategy in spite of being the riskier one. PMID:25585934

Simulated visual field loss does not alter turning coordination in healthy young adults.

PubMed

Murray, Nicholas G; Ponce de Leon, Marlina; Ambati, V N Pradeep; Saucedo, Fabricio; Kennedy, Evan; Reed-Jones, Rebecca J

2014-01-01

Turning, while walking, is an important component of adaptive locomotion. Current hypotheses regarding the motor control of body segment coordination during turning suggest heavy influence of visual information. The authors aimed to examine whether visual field impairment (central loss or peripheral loss) affects body segment coordination during walking turns in healthy young adults. No significant differences in the onset time of segments or intersegment coordination were observed because of visual field occlusion. These results suggest that healthy young adults can use visual information obtained from central and peripheral visual fields interchangeably, pointing to flexibility of visuomotor control in healthy young adults. Further study in populations with chronic visual impairment and those with turning difficulties are warranted.

Peptide aggregation and solvent electrostriction in a simple zwitterionic dipeptide via molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Bates, S. P.

2009-07-01

We investigate the structure of the glycyl-l-alanine dipeptide in aqueous solution at a 1:20 peptide:water concentration via classical, atomistic molecular dynamics simulations using the CHARMM22 force field, and compare to recent neutron diffraction data [S. E. McLain, A. K. Soper, and A. Watts, Eur. Biophys. J. 37, 647 (2008); S. E. McLain, A. K. Soper, I. Diadone, J. C. Smith, and A. Watts, Angew. Chem. Int. Ed. 47, 9059 (2008)]. Comparison between simulations and experiments is made using the static structure factor S (Q ) . The effect of water model (TIP3P, TIP4P, and SPC/E) upon the solution structure is investigated. Agreement between experiment and simulation is generally good across the entire Q range, although some model-dependent variation is observed, particularly in the predicted intensities of features in S (Q ) . Peptide aggregation is found to be driven by "hydrophilic" (often bifurcated) hydrogen bonds formed between carboxy and amine functional groups, although simulations suggest that the degree of aggregation is less than that observed experimentally. It is found that hydrophobic association is not significant, with hydrophobic hydration being preferred to association. Detailed examination of the solute structural motifs reveals the existence of bifurcated motifs that are suggested to be an artifact of the CHARMM force field, and may imply that classical force fields provide a flawed structural and dynamical description of such molecular fluids. Investigation of the water structure reveals the presence of an electrostrictive effect which manifests itself as an increase in the number of interstitial molecules in the water second coordination shell, in contradiction to suggestions that this phenomenon arises owing to hydrogen bond bending. Detailed analysis based upon two-dimensional distribution functions suggests an intimate link between the phenomenon of electrostriction and the behavior of water under high-pressure compression. We find the magnitude of the electrostrictive effect inferred from the neutron diffraction data to be greater than that found in the simulations. Investigation of the solvation structure suggests that the CHARMM force field overhydrates the terminal carboxy group, and that this overhydration is accompanied by the presence of bifurcated hydrogen bonds.

Acoustics of finite asymmetric exotic beams: Examples of Airy and fractional Bessel beams

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2017-12-01

The purpose of this investigation is to examine the properties of finite asymmetric exotic scalar (acoustic) beams with unusual properties using the angular spectrum decomposition in plane waves. Such beams possess intrinsic uncommon characteristics that make them attractive from the standpoint of particle manipulation, handling and rotation, and possibly other applications in particle clearing and separation. Assuming a specific apodization function at the acoustic source, the angular spectrum function is calculated and used to synthesize the radiated pressure field (i.e., excluding evanescent waves that decay away from the source) in the forward direction of wave motion (i.e., away from the source). Moreover, a generalized hybrid method combining the angular spectrum approach with the multipole expansion formalism in spherical coordinates is developed, which is applicable to any finite beam of arbitrary wavefront. The improved approach allows adequate computation of the resonance scattering, radiation force, and spin torque components on an object of arbitrary shape, located on or off the axis of the incident beam in space. Considering the illustrative example of a viscous fluid sphere submerged in a non-viscous liquid and illuminated by finite asymmetric beams such as the Airy and the Bessel vortex beam with fractional order, numerical computations for the scattering, radiation force, and torque components are performed with an emphasis on the distance from the source, the arbitrary location of the particle ,and the asymmetric nature of the incident field. Moreover, beamforming calculations are presented with supplementary animations for the pressure field distribution in space, with an emphasis on the intrinsic properties of the selected beams. The numerical predictions illustrate the scattering, radiation force, and spin torque properties depending on the beam parameters and the distance separating the sphere from the source. This study provides a generalized hybrid method to analyze quantitatively the scattering, radiation force, and spin torque by any finite asymmetric (or symmetric) acoustic beam with potential applications in various fields of applied physics (such as beam-forming, imaging, and mechanical effects of asymmetric sound beams).

Joint Space Forces in Theater: Coordination is No Longer Sufficient

DTIC Science & Technology

2007-04-01

importantly, I am indebted to my wife, Caroline , and twin boys Joshua and Justin for their encouragement and constant reminders about what is truly...of GPS guided JDAMs fundamentally changed the American way of war. Lieutenant General Daniel Leaf , Air Component Coordination Element Commander

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

Park, G. Barratt, E-mail: barratt@mit.edu

Franck-Condon vibrational overlap integrals for the A{sup ~1}A{sub u}—X{sup ~1}Σ{sup +}{sub g} transition in acetylene have been calculated in full dimension in the harmonic normal mode basis. The calculation uses the method of generating functions first developed for polyatomic Franck-Condon factors by Sharp and Rosenstock [J. Chem. Phys. 41(11), 3453–3463 (1964)], and previously applied to acetylene by Watson [J. Mol. Spectrosc. 207(2), 276–284 (2001)] in a reduced-dimension calculation. Because the transition involves a large change in the equilibrium geometry of the electronic states, two different types of corrections to the coordinate transformation are considered to first order: corrections for axis-switchingmore » between the Cartesian molecular frames and corrections for the curvilinear nature of the normal modes at large amplitude. The angular factor in the wave function for the out-of-plane component of the trans bending mode, ν{sub 4}{sup ″}, is treated as a rotation, which results in an Eckart constraint on the polar coordinates of the bending modes. To simplify the calculation, the other degenerate bending mode, ν{sub 5}{sup ″}, is integrated in the Cartesian basis and later transformed to the constrained polar coordinate basis, restoring the conventional v and l quantum numbers. An updated A{sup ~}-state harmonic force field obtained recently in the R. W. Field research group is evaluated. The results for transitions involving the gerade vibrational modes are in qualitative agreement with experiment. Calculated results for transitions involving ungerade modes are presented in Paper II of this series [G. B. Park, J. H. Baraban, and R. W. Field, “Full dimensional Franck–Condon factors for the acetylene A{sup ~1}A{sub u}—X{sup ~1}Σ{sup +}{sub g} transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes,” J. Chem. Phys. 141, 134305 (2014)].« less

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

Modal forced vibration analysis of aerodynamically excited turbosystems

NASA Technical Reports Server (NTRS)

Elchuri, V.

1985-01-01

Theoretical aspects of a new capability to determine the vibratory response of turbosystems subjected to aerodynamic excitation are presented. Turbosystems such as advanced turbopropellers with highly swept blades, and axial-flow compressors and turbines can be analyzed using this capability. The capability has been developed and implemented in the April 1984 release of the general purpose finite element program NASTRAN. The dynamic response problem is addressed in terms of the normal modal coordinates of these tuned rotating cyclic structures. Both rigid and flexible hubs/disks are considered. Coriolis and centripetal accelerations, as well as differential stiffness effects are included. Generally non-uniform steady inflow fields and uniform flow fields arbitrarily inclined at small angles with respect to the axis of rotation of the turbosystem are considered sources of aerodynamic excitation. The spatial non-uniformities are considered to be small deviations from a principally uniform inflow. Subsonic and supersonic relative inflows are addressed, with provision for linearly interpolating transonic airloads.

32 CFR 903.6 - Reassignment of Air Force members to become cadet candidates at the preparatory school.

Code of Federal Regulations, 2010 CFR

2010-07-01

... members at technical training schools remain there in casual status until the earliest reporting date for the HQ USAFA/PL. Students must not leave their training school without coordinating with HQ USAFA/RR. ... (Continued) DEPARTMENT OF THE AIR FORCE MILITARY TRAINING AND SCHOOLS AIR FORCE ACADEMY PREPARATORY SCHOOL...

Reliability of Metrics Associated with a Counter-Movement Jump Performed on a Force Plate

ERIC Educational Resources Information Center

Lombard, Wayne; Reid, Sorrel; Pearson, Keagan; Lambert, Michael

2017-01-01

The counter-movement jump is a consequence of maximal force, rate of force developed, and neuromuscular coordination. Thus, the counter-movement jump has been used to monitor various training adaptations. However, the smallest detectable difference of counter-movement jump metrics has yet to be established. The objective of the present study was…

Position And Force Control For Multiple-Arm Robots

NASA Technical Reports Server (NTRS)

Hayati, Samad A.

1988-01-01

Number of arms increased without introducing undue complexity. Strategy and computer architecture developed for simultaneous control of positions of number of robot arms manipulating same object and of forces and torques that arms exert on object. Scheme enables coordinated manipulation of object, causing it to move along assigned trajectory and be subjected to assigned internal forces and torques.

Report of the Task Force on Continuing Education and Non-Credit Instruction.

ERIC Educational Resources Information Center

Ernest, Richard J.; And Others

The Task Force on Continuing Education and Non-Credit Instruction was appointed to develop specific strategies for expanding lifelong learning and non-credit instruction in the Virginia community colleges. The task force reviewed a report on the state funding of non-credit instruction; wrote to the community college coordinating offices in 17…

Measurement of hand dynamics in a microsurgery environment: Preliminary data in the design of a bimanual telemicro-operation test bed

NASA Technical Reports Server (NTRS)

Charles, Steve; Williams, Roy

1989-01-01

Data describing the microsurgeon's hand dynamics was recorded and analyzed in order to provide an accurate model for the telemicrosurgery application of the Bimanual Telemicro-operation Test Bed. The model, in turn, will guide the development of algorithms for the control of robotic systems in bimanual telemicro-operation tasks. Measurements were made at the hand-tool interface and include position, acceleration and force between the tool-finger interface. Position information was captured using an orthogonal pulsed magnetic field positioning system resulting in measurements in all six degrees-of-freedom (DOF). Acceleration data at the hands was obtained using accelerometers positioned in a triaxial arrangement on the back of the hand allowing measurements in all three cartesian-coordinate axes. Force data was obtained by using miniature load cells positioned between the tool and the finger and included those forces experienced perpendicular to the tool shaft and those transferred from the tool-tissue site. Position data will provide a minimum/maximum reference frame for the robotic system's work space or envelope. Acceleration data will define the response times needed by the robotic system in order to emulate and subsequently outperform the human operator's tool movements. The force measurements will aid in designing a force-reflective, force-scaling system as well as defining the range of forces the robotic system will encounter. All analog data was acquired by a 16-channel analog-to-digital conversion system residing in a IBM PC/AT-compatible computer at the Center's laboratory. The same system was also used to analyze and present the data.

Conversion of the magnetic field measured in three components on the magnetic sensor body's random coordinate system into three components on geographical coordinate system through quaternion rotation.

NASA Astrophysics Data System (ADS)

LIM, M.; PARK, Y.; Jung, H.; SHIN, Y.; Rim, H.; PARK, C.

2017-12-01

To measure all components of a physical property, for example the magnetic field, is more useful than to measure its magnitude only in interpretation and application thereafter. To convert the physical property measured in 3 components on a random coordinate system, for example on moving magnetic sensor body's coordinate system, into 3 components on a fixed coordinate system, for example on geographical coordinate system, by the rotations of coordinate system around Euler angles for example, we should have the attitude values of the sensor body in time series, which could be acquired by an INS-GNSS system of which the axes are installed coincident with those of the sensor body. But if we want to install some magnetic sensors in array at sea floor but without attitude acquisition facility of the magnetic sensors and to monitor the variation of magnetic fields in time, we should have also some way to estimate the relation between the geographical coordinate system and each sensor body's coordinate system by comparison of the vectors only measured on both coordinate systems on the assumption that the directions of the measured magnetic field on both coordinate systems are the same. For that estimation, we have at least 3 ways. The first one is to calculate 3 Euler angles phi, theta, psi from the equation Vgeograph = Rx(phi) Ry(theta) Rz(psi) Vrandom, where Vgeograph is the vector on geographical coordinate system etc. and Rx(phi) is the rotation matrix around the x axis by the angle phi etc. The second one is to calculate the difference of inclination and declination between the 2 vectors on spherical coordinate system. The third one, used by us for this study, is to calculate the angle of rotation along a great circle around the rotation axis, and the direction of the rotation axis. We installed no. 1 and no. 2 FVM-400 fluxgate magnetometers in array near Cheongyang Geomagnetic Observatory (IAGA code CYG) and acquired time series of magnetic fields for CYG and for the two magnetometers. Once the angle of rotation and the direction of the rotation axis for each couple of CYG and no. 1 and of CYG and no. 2 estimated, we rotated the measured time series of vectors using quaternion rotation to get 3 time series of magnetic fields all on geographical coordinate system, which were used for tracing the moving magnetic bodies along time in that area.

Near infrared photographic sky survey - A field index

NASA Technical Reports Server (NTRS)

Rossano, G. S.; Craine, E. R.

1980-01-01

The book presents an index of previously cataloged objects located in the fields of the northern sky included in the Steward Observatory Near Infrared Photographic Sky Survey, which was intended to be used for identification purposes in an effort to locate extremely red objects. The objects included in the index were taken from 16 catalogs of bright nebulae, dark nebulae, infrared objects, reflection nebulae, supernova remnants and other objects, and appear with their corresponding field numbers, computed field center coordinates, object name and 1950 epoch equatorial coordinates, as well as supplementary descriptive information as available. An appendix is also provided in which the center coordinates of each field are listed.

Reconstruction of flux coordinates from discretized magnetic field maps

NASA Astrophysics Data System (ADS)

Predebon, I.; Momo, B.; Suzuki, Y.; Auriemma, F.

2018-04-01

We provide a simple method to build a straight field-line coordinate system from discretized (Poincaré) magnetic field maps. The method is suitable for any plasma domain with nested flux surfaces, including magnetic islands. Illustrative examples are shown for tokamak, heliotron, and reversed-field-pinch plasmas with m = 1 islands.

Understanding chemical binding using the Berlin function and the reaction force

NASA Astrophysics Data System (ADS)

Chakraborty, Debajit; Cárdenas, Carlos; Echegaray, Eleonora; Toro-Labbe, Alejandro; Ayers, Paul W.

2012-06-01

We use the derivative of the electron density with respect to the reaction coordinate, interpreted through the Berlin binding function, to identify portions of the reaction path where chemical bonds are breaking and forming. The results agree with the conventional description for SN2 reactions, but they are much more general and can be used to elucidate other types of reactions also. Our analysis offers support for, and detailed information about, the use of the reaction force profile to separate the reaction coordinates into intervals, each with characteristic extents of geometry change and electronic rearrangement.

Sector magnets or transverse electromagnetic fields in cylindrical coordinates

DOE PAGES

Zolkin, T.

2017-04-10

Laplace’s equation is considered for scalar and vector potentials describing electric or magnetic fields in cylindrical coordinates, with invariance along the azimuthal coordinate. In a series, we found special functions which, when expanded to lowest order in power series in radial and vertical coordinates, replicate harmonic polynomials in two variables. These functions are based on radial harmonics found by Edwin M. McMillan forty years ago. In addition to McMillan’s harmonics, a second family of radial harmonics is introduced to provide a symmetric description between electric and magnetic fields and to describe fields and potentials in terms of the same functions.more » Formulas are provided which relate any transverse fields specified by the coefficients in the power series expansion in radial or vertical planes in cylindrical coordinates with the set of new functions. Our result is important for potential theory and for theoretical study, design and proper modeling of sector dipoles, combined function dipoles and any general sector element for accelerator physics. All results are presented in connection with these problems.« less

Sector magnets or transverse electromagnetic fields in cylindrical coordinates

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

Zolkin, T.

Laplace’s equation is considered for scalar and vector potentials describing electric or magnetic fields in cylindrical coordinates, with invariance along the azimuthal coordinate. In a series, we found special functions which, when expanded to lowest order in power series in radial and vertical coordinates, replicate harmonic polynomials in two variables. These functions are based on radial harmonics found by Edwin M. McMillan forty years ago. In addition to McMillan’s harmonics, a second family of radial harmonics is introduced to provide a symmetric description between electric and magnetic fields and to describe fields and potentials in terms of the same functions.more » Formulas are provided which relate any transverse fields specified by the coefficients in the power series expansion in radial or vertical planes in cylindrical coordinates with the set of new functions. Our result is important for potential theory and for theoretical study, design and proper modeling of sector dipoles, combined function dipoles and any general sector element for accelerator physics. All results are presented in connection with these problems.« less

Vibro-Acoustic Response of Buildings Due to Sonic Boom Exposure: June 2006 Field Test

NASA Technical Reports Server (NTRS)

Klos, Jacob; Buehrle, Ralph D.

2007-01-01

During the month of June 2006, a series of structural response measurements were made on a house on Edwards Air Force Base (AFB) property that was excited by sonic booms of various amplitudes. Many NASA personnel other than the authors of this report from both Langley Research Center and Dryden Flight Research Center participated in the planning, coordination, execution, and data reduction for the experiment documented in this report. The purpose of this report is to document the measurements that were made, the structure on which they were made, the conditions under which they were made, the sensors and other hardware that were used, and the data that were collected.

Three-dimensional solutions of the magnetohydrostatic equations for rigidly rotating magnetospheres in cylindrical coordinates

NASA Astrophysics Data System (ADS)

Wilson, F.; Neukirch, T.

2018-01-01

We present new analytical three-dimensional solutions of the magnetohydrostatic equations, which are applicable to the co-rotating frame of reference outside a rigidly rotating cylindrical body, and have potential applications to planetary magnetospheres and stellar coronae. We consider the case with centrifugal force only, and use a transformation method in which the governing equation for the "pseudo-potential" (from which the magnetic field can be calculated) becomes the Laplace partial differential equation. The new solutions extend the set of previously found solutions to those of a "fractional multipole" nature, and offer wider possibilities for modelling than before. We consider some special cases, and present example solutions.

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.

Current Status of Protein Force Fields for Molecular Dynamics

PubMed Central

Lopes, Pedro E.M.; Guvench, Olgun

2015-01-01

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

A General Pressure Gradient Formulation for Ocean Models, Part 1: Scheme Design and Diagnostic Analysis, Part II: Energy, Momentum, and Bottom Torque Consistency

NASA Technical Reports Server (NTRS)

Song, Y. T.

1998-01-01

A Jacobian formulation of the pressure gradient force for use in models with topography following coordinates is proposed. It can be used in conjunction with any vertical coordinate system and is easily implemented.

An operational global ocean forecast system and its applications

NASA Astrophysics Data System (ADS)

Mehra, A.; Tolman, H. L.; Rivin, I.; Rajan, B.; Spindler, T.; Garraffo, Z. D.; Kim, H.

2012-12-01

A global Real-Time Ocean Forecast System (RTOFS) was implemented in operations at NCEP/NWS/NOAA on 10/25/2011. This system is based on an eddy resolving 1/12 degree global HYCOM (HYbrid Coordinates Ocean Model) and is part of a larger national backbone capability of ocean modeling at NWS in strong partnership with US Navy. The forecast system is run once a day and produces a 6 day long forecast using the daily initialization fields produced at NAVOCEANO using NCODA (Navy Coupled Ocean Data Assimilation), a 3D multi-variate data assimilation methodology. As configured within RTOFS, HYCOM has a horizontal equatorial resolution of 0.08 degrees or ~9 km. The HYCOM grid is on a Mercator projection from 78.64 S to 47 N and north of this it employs an Arctic dipole patch where the poles are shifted over land to avoid a singularity at the North Pole. This gives a mid-latitude (polar) horizontal resolution of approximately 7 km (3.5 km). The coastline is fixed at 10 m isobath with open Bering Straits. This version employs 32 hybrid vertical coordinate surfaces with potential density referenced to 2000 m. Vertical coordinates can be isopycnals, often best for resolving deep water masses, levels of equal pressure (fixed depths), best for the well mixed unstratified upper ocean and sigma-levels (terrain-following), often the best choice in shallow water. The dynamic ocean model is coupled to a thermodynamic energy loan ice model and uses a non-slab mixed layer formulation. The forecast system is forced with 3-hourly momentum, radiation and precipitation fluxes from the operational Global Forecast System (GFS) fields. Results include global sea surface height and three dimensional fields of temperature, salinity, density and velocity fields used for validation and evaluation against available observations. Several downstream applications of this forecast system will also be discussed which include search and rescue operations at US Coast Guard, navigation safety information provided by OPC using real time ocean model guidance from Global RTOFS surface ocean currents, operational guidance on radionuclide dispersion near Fukushima using 3D tracers, boundary conditions for various operational coastal ocean forecast systems (COFS) run by NOS etc.

Evaluation of Transverse Thermal Stresses in Composite Plates Based on First-Order Shear Deformation Theory

NASA Technical Reports Server (NTRS)

Rolfes, R.; Noor, A. K.; Sparr, H.

1998-01-01

A postprocessing procedure is presented for the evaluation of the transverse thermal stresses in laminated plates. The analytical formulation is based on the first-order shear deformation theory and the plate is discretized by using a single-field displacement finite element model. The procedure is based on neglecting the derivatives of the in-plane forces and the twisting moments, as well as the mixed derivatives of the bending moments, with respect to the in-plane coordinates. The calculated transverse shear stiffnesses reflect the actual stacking sequence of the composite plate. The distributions of the transverse stresses through-the-thickness are evaluated by using only the transverse shear forces and the thermal effects resulting from the finite element analysis. The procedure is implemented into a postprocessing routine which can be easily incorporated into existing commercial finite element codes. Numerical results are presented for four- and ten-layer cross-ply laminates subjected to mechanical and thermal loads.

Comparative studies of mononuclear Ni(II) and UO2(II) complexes having bifunctional coordinated groups: Synthesis, thermal analysis, X-ray diffraction, surface morphology studies and biological evaluation

NASA Astrophysics Data System (ADS)

Fahem, Abeer A.

2012-03-01

Two Schiff base ligands derived from condensation of phthalaldehyde and o-phenylenediamine in 1:2 (L1) and 2:1 (L2) having bifunctional coordinated groups (NH2 and CHO groups, respectively) and their metal complexes with Ni(II) and UO2(II) have been synthesized and characterized by elemental analysis, molar conductance, magnetic susceptibilities and spectral data (IR, 1H NMR, mass and solid reflectance) as well as thermal, XRPD and SEM analysis. The formula [Ni(L1)Cl2]·2.5H2O, [UO2(L1)(NO3)2]·2H2O, [Ni(L2)Cl2]·1.5H2O and [UO2(L2)(NO3)2] have been suggested for the complexes. The vibrational spectral data show that the ligands behave as neutral ligands and coordinated to the metal ions in a tetradentate manner. The Ni(II) complexes are six coordinate with octahedral geometry and the ligand field parameters: Dq, B, β and LFSE were calculated while, UO2(II) complexes are eight coordinate with dodecahedral geometry and the force constant, FUsbnd O and bond length, RUsbnd O were calculated. The thermal decomposition of complexes ended with metal chloride/nitrate as a final product and the highest thermal stability is displayed by [UO2(L2)(NO3)2] complex. The X-ray powder diffraction data revealed the formation of nano sized crystalline complexes. The SEM analysis provides the morphology of the synthesized compounds and SEM image of [UO2(L2)(NO3)2] complex exhibits nano rod structure. The growth-inhibiting potential of the ligands and their complexes has been assessed against a variety of bacterial and fungal strains.

Barriers to and Facilitators of Inter-Organizational Coordination in Response to Disasters: A Grounded Theory Approach.

PubMed

Bahadori, Mohammadkarim; Khankeh, Hamid Reza; Zaboli, Rouhollah; Ravangard, Ramin; Malmir, Isa

2017-06-01

Coordination is a major challenge in the field of health in disasters, mostly because of the complex nature of health-related activities. This was a qualitative study based on the grounded theory approach. A total of 22 experts in the field of health in disasters participated in the study. The data were collected through in-depth interviews and literature review. The collected data were then analyzed by use of MAXQDA 2010 software (VERBI Software GmbH). The lack of a strategic view in the field of health in disasters, a lack of coordination of necessities and infrastructures, insufficient enforcement, a higher priority given to an organizational approach rather than a national approach, and the field of disasters not being a priority in the health system were noted as barriers to inter-organizational coordination. The facilitators of inter-organizational coordination noted were the importance of public participation in the field of health in disasters, having a process and systematic view in the field of health in disasters, the necessity of understanding and managing resources and information in the field of health in disasters, and having a feedback and evaluation system in the health system after disasters. It is recommended that developing common beliefs and goals be given priority in making plans and policies in the field of health in disasters. (Disaster Med Public Health Preparedness. 2017;11:318-325).

Vibrational analysis of vertical axis wind turbine blades

NASA Astrophysics Data System (ADS)

Kapucu, Onur

The goal of this research is to derive a vibration model for a vertical axis wind turbine blade. This model accommodates the affects of varying relative flow angle caused by rotating the blade in the flow field, uses a simple aerodynamic model that assumes constant wind speed and constant rotation rate, and neglects the disturbance of wind due to upstream blade or post. The blade is modeled as elastic Euler-Bernoulli beam under transverse bending and twist deflections. Kinetic and potential energy equations for a rotating blade under deflections are obtained, expressed in terms of assumed modal coordinates and then plugged into Lagrangian equations where the non-conservative forces are the lift and drag forces and moments. An aeroelastic model for lift and drag forces, approximated with third degree polynomials, on the blade are obtained assuming an airfoil under variable angle of attack and airflow magnitudes. A simplified quasi-static airfoil theory is used, in which the lift and drag coefficients are not dependent on the history of the changing angle of attack. Linear terms on the resulting equations of motion will be used to conduct a numerical analysis and simulation, where numeric specifications are modified from the Sandia-17m Darrieus wind turbine by Sandia Laboratories.

Cooperativity of self-organized Brownian motors pulling on soft cargoes.

PubMed

Orlandi, Javier G; Blanch-Mercader, Carles; Brugués, Jan; Casademunt, Jaume

2010-12-01

We study the cooperative dynamics of Brownian motors moving along a one-dimensional track when an external load is applied to the leading motor, mimicking molecular motors pulling on membrane-bound cargoes in intracellular traffic. Due to the asymmetric loading, self-organized motor clusters form spontaneously. We model the motors with a two-state noise-driven ratchet formulation and study analytically and numerically the collective velocity-force and efficiency-force curves resulting from mutual interactions, mostly hard-core repulsion and weak (nonbinding) attraction. We analyze different parameter regimes including the limits of weak noise, mean-field behavior, rigid coupling, and large numbers of motors, for the different interactions. We present a general framework to classify and quantify cooperativity. We show that asymmetric loading leads generically to enhanced cooperativity beyond the simple superposition of the effects of individual motors. For weakly attracting interactions, the cooperativity is mostly enhanced, including highly coordinated motion of motors and complex nonmonotonic velocity-force curves, leading to self-regulated clusters. The dynamical scenario is enriched by resonances associated to commensurability of different length scales. Large clusters exhibit synchronized dynamics and bidirectional motion. Biological implications are discussed.

Cooperativity of self-organized Brownian motors pulling on soft cargoes

NASA Astrophysics Data System (ADS)

Orlandi, Javier G.; Blanch-Mercader, Carles; Brugués, Jan; Casademunt, Jaume

2010-12-01

We study the cooperative dynamics of Brownian motors moving along a one-dimensional track when an external load is applied to the leading motor, mimicking molecular motors pulling on membrane-bound cargoes in intracellular traffic. Due to the asymmetric loading, self-organized motor clusters form spontaneously. We model the motors with a two-state noise-driven ratchet formulation and study analytically and numerically the collective velocity-force and efficiency-force curves resulting from mutual interactions, mostly hard-core repulsion and weak (nonbinding) attraction. We analyze different parameter regimes including the limits of weak noise, mean-field behavior, rigid coupling, and large numbers of motors, for the different interactions. We present a general framework to classify and quantify cooperativity. We show that asymmetric loading leads generically to enhanced cooperativity beyond the simple superposition of the effects of individual motors. For weakly attracting interactions, the cooperativity is mostly enhanced, including highly coordinated motion of motors and complex nonmonotonic velocity-force curves, leading to self-regulated clusters. The dynamical scenario is enriched by resonances associated to commensurability of different length scales. Large clusters exhibit synchronized dynamics and bidirectional motion. Biological implications are discussed.

Element Library for Three-Dimensional Stress Analysis by the Integrated Force Method

NASA Technical Reports Server (NTRS)

Kaljevic, Igor; Patnaik, Surya N.; Hopkins, Dale A.

1996-01-01

The Integrated Force Method, a recently developed method for analyzing structures, is extended in this paper to three-dimensional structural analysis. First, a general formulation is developed to generate the stress interpolation matrix in terms of complete polynomials of the required order. The formulation is based on definitions of the stress tensor components in term of stress functions. The stress functions are written as complete polynomials and substituted into expressions for stress components. Then elimination of the dependent coefficients leaves the stress components expressed as complete polynomials whose coefficients are defined as generalized independent forces. Such derived components of the stress tensor identically satisfy homogenous Navier equations of equilibrium. The resulting element matrices are invariant with respect to coordinate transformation and are free of spurious zero-energy modes. The formulation provides a rational way to calculate the exact number of independent forces necessary to arrive at an approximation of the required order for complete polynomials. The influence of reducing the number of independent forces on the accuracy of the response is also analyzed. The stress fields derived are used to develop a comprehensive finite element library for three-dimensional structural analysis by the Integrated Force Method. Both tetrahedral- and hexahedral-shaped elements capable of modeling arbitrary geometric configurations are developed. A number of examples with known analytical solutions are solved by using the developments presented herein. The results are in good agreement with the analytical solutions. The responses obtained with the Integrated Force Method are also compared with those generated by the standard displacement method. In most cases, the performance of the Integrated Force Method is better overall.

Forebody and afterbody solutions of the Navier-Stokes equations for supersonic flow over blunt bodies in a generalized orthogonal coordinate system

NASA Technical Reports Server (NTRS)

Gnoffo, P. A.

1978-01-01

A coordinate transformation, which can approximate many different two-dimensional and axisymmetric body shapes with an analytic function, is used as a basis for solving the Navier-Stokes equations for the purpose of predicting 0 deg angle of attack supersonic flow fields. The transformation defines a curvilinear, orthogonal coordinate system in which coordinate lines are perpendicular to the body and the body is defined by one coordinate line. This system is mapped in to a rectangular computational domain in which the governing flow field equations are solved numerically. Advantages of this technique are that the specification of boundary conditions are simplified and, most importantly, the entire flow field can be obtained, including flow in the wake. Good agreement has been obtained with experimental data for pressure distributions, density distributions, and heat transfer over spheres and cylinders in supersonic flow. Approximations to the Viking aeroshell and to a candidate Jupiter probe are presented and flow fields over these shapes are calculated.

The microscopic Z-pinch process of current-carrying rarefied deuterium plasma shell

NASA Astrophysics Data System (ADS)

Ning, Cheng; Feng, Zhixing; Xue, Chuang; Li, Baiwen

2015-02-01

For insight into the microscopic mechanism of Z-pinch dynamic processes, a code of two-dimensional particle-in-cell (PIC) simulation has been developed in cylindrical coordinates. In principle, the Z-pinch of current-carrying rarefied deuterium plasma shell has been simulated by means of this code. Many results related to the microscopic processes of the Z-pinch are obtained. They include the spatio-temporal distributions of electromagnetic field, current density, forces experienced by the ions and electrons, positions and energy distributions of particles, and trailing mass and current. In radial direction, the electric and magnetic forces exerted on the electrons are comparable in magnitude, while the forces exerted on the ions are mainly the electric forces. So in the Z-pinch process, the electrons are first accelerated in Z direction and get higher velocities; then, they are driven inwards to the axis at the same time by the radial magnetic forces (i.e., Lorentz forces) of them. That causes the separations between the electrons and ions because the ion mass is much larger than the electron's, and in turn a strong electrostatic field is produced. The produced electrostatic field attracts the ions to move towards the electrons. When the electrons are driven along the radial direction to arrive at the axis, they shortly move inversely due to the static repellency among them and their tiny mass, while the ions continue to move inertially inwards, and later get into stagnation, and finally scatter outwards. Near the stagnation, the energies of the deuterium ions mostly range from 0.3 to 6 keV, while the electron energies are mostly from 5 to 35 keV. The radial components, which can contribute to the pinched plasma temperature, of the most probable energies of electron and ion at the stagnation are comparable to the Bennett equilibrium temperature (about 1 keV), and also to the highest temperatures of electron and ion obtained in one dimensional radiation magnetohydrodynamic simulation of the plasma shell Z-pinch. The trailing mass is about 20% of the total mass of the shell, and the maximum trailing current is about 7% of the driven current under our trailing definition. Our PIC simulation also demonstrates that the plasma shell first experiences a snow-plow like implosion process, which is relatively stable.

MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.

PubMed

Omelyan, Igor; Kovalenko, Andriy

2015-04-14

We developed a generalized solvation force extrapolation (GSFE) approach to speed up multiple time step molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model with the Kovalenko-Hirata closure). GSFE is based on a set of techniques including the non-Eckart-like transformation of coordinate space separately for each solute atom, extension of the force-coordinate pair basis set followed by selection of the best subset, balancing the normal equations by modified least-squares minimization of deviations, and incremental increase of outer time step in motion integration. Mean solvation forces acting on the biomolecule atoms in conformations at successive inner time steps are extrapolated using a relatively small number of best (closest) solute atomic coordinates and corresponding mean solvation forces obtained at previous outer time steps by converging the 3D-RISM-KH integral equations. The MTS-MD evolution steered with GSFE of 3D-RISM-KH mean solvation forces is efficiently stabilized with our optimized isokinetic Nosé-Hoover chain (OIN) thermostat. We validated the hybrid MTS-MD/OIN/GSFE/3D-RISM-KH integrator on solvated organic and biomolecules of different stiffness and complexity: asphaltene dimer in toluene solvent, hydrated alanine dipeptide, miniprotein 1L2Y, and protein G. The GSFE accuracy and the OIN efficiency allowed us to enlarge outer time steps up to huge values of 1-4 ps while accurately reproducing conformational properties. Quasidynamics steered with 3D-RISM-KH mean solvation forces achieves time scale compression of conformational changes coupled with solvent exchange, resulting in further significant acceleration of protein conformational sampling with respect to real time dynamics. Overall, this provided a 50- to 1000-fold effective speedup of conformational sampling for these systems, compared to conventional MD with explicit solvent. We have been able to fold the miniprotein from a fully denatured, extended state in about 60 ns of quasidynamics steered with 3D-RISM-KH mean solvation forces, compared to the average physical folding time of 4-9 μs observed in experiment.

Finger force changes in the absence of visual feedback in patients with Parkinson’s disease

PubMed Central

Jo, Hang Jin; Ambike, Satyajit; Lewis, Mechelle M.; Huang, Xuemei; Latash, Mark L.

2015-01-01

Objectives We investigated the unintentional drift in total force and in sharing of the force between fingers in two-finger accurate force production tasks performed without visual feedback by patients with Parkinson’s disease (PD) and healthy controls. In particular, we were testing a hypothesis that adaptation to the documented loss of action stability could lead to faster force drop in PD. Methods PD patients and healthy controls performed accurate constant force production tasks without visual feedback by different finger pairs, starting with different force levels and different sharing patterns of force between the two fingers. Results Both groups showed an exponential force drop with time and a drift of the sharing pattern towards 50:50. The PD group showed a significantly faster force drop without a change in speed of the sharing drift. These results were consistent across initial force levels, sharing patterns, and finger pairs. A pilot test of four subjects, two PD and two controls, showed no consistent effects of memory on the force drop. Conclusions We interpret the force drop as a consequence of back-coupling between the actual and referent finger coordinates that draws the referent coordinate towards the actual one. The faster force drop in the PD group is interpreted as adaptive to the loss of action stability in PD. The lack of group differences in the sharing drift suggests two potentially independent physiological mechanisms contributing to the force and sharing drifts. Significance The hypothesis on adaptive changes in PD with the purpose to ensure stability of steady states may have important implications for treatment of PD. The speed of force drop may turn into a useful tool to quantify such adaptive changes. PMID:26072437

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

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

Dynamic whole-body robotic manipulation

NASA Astrophysics Data System (ADS)

Abe, Yeuhi; Stephens, Benjamin; Murphy, Michael P.; Rizzi, Alfred A.

2013-05-01

The creation of dynamic manipulation behaviors for high degree of freedom, mobile robots will allow them to accomplish increasingly difficult tasks in the field. We are investigating how the coordinated use of the body, legs, and integrated manipulator, on a mobile robot, can improve the strength, velocity, and workspace when handling heavy objects. We envision that such a capability would aid in a search and rescue scenario when clearing obstacles from a path or searching a rubble pile quickly. Manipulating heavy objects is especially challenging because the dynamic forces are high and a legged system must coordinate all its degrees of freedom to accomplish tasks while maintaining balance. To accomplish these types of manipulation tasks, we use trajectory optimization techniques to generate feasible open-loop behaviors for our 28 dof quadruped robot (BigDog) by planning trajectories in a 13 dimensional space. We apply the Covariance Matrix Adaptation (CMA) algorithm to solve for trajectories that optimize task performance while also obeying important constraints such as torque and velocity limits, kinematic limits, and center of pressure location. These open-loop behaviors are then used to generate desired feed-forward body forces and foot step locations, which enable tracking on the robot. Some hardware results for cinderblock throwing are demonstrated on the BigDog quadruped platform augmented with a human-arm-like manipulator. The results are analogous to how a human athlete maximizes distance in the discus event by performing a precise sequence of choreographed steps.

26 CFR 301.7654-1 - Coordination of U.S. and Guam individual income taxes.

Code of Federal Regulations, 2010 CFR

2010-04-01

... taxpayer shall be determined by taking into account any compensation of any member of the Armed Forces for... any member of the Armed Forces described in paragraph (a)(2) of this section which is paid to Guam... income of members of the Armed Forces shall not be taken into account. For purposes of this subparagraph...

26 CFR 301.7654-1 - Coordination of U.S. and Guam individual income taxes.

Code of Federal Regulations, 2011 CFR

2011-04-01

... Armed Forces of the United States, the special procedure agreed upon with the Department of Defense in... taxpayer shall be determined by taking into account any compensation of any member of the Armed Forces for... any member of the Armed Forces described in paragraph (a)(2) of this section which is paid to Guam...

Superbranes, D = 11 CJS Supergravity and Enlarged Superspace Coordinates/Fields Correspondence

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

Azcarraga, J.A. de; IFIC - CSIC-UVEG, Facultad de Fisica, 46100-Burjassot, Valencia

2005-04-25

We discuss the role of enlarged superspaces in two seemingly different contexts, the structure of the p-brane actions and that of the Cremmer-Julia-Scherk eleven-dimensional supergravity. Both provide examples of a common principle: the existence of an enlarged superspaces coordinates/fields correspondence by which all the (worldvolume or spacetime) fields of the theory are associated to coordinates of enlarged superspaces. In the context of p-branes, enlarged superspaces may be used to construct manifestly supersymmetry-invariant Wess-Zumino terms and as a way of expressing the Born-Infeld worldvolume fields of D-branes and the worldvolume M5-brane two-form in terms of fields associated to the coordinates ofmore » these enlarged superspaces. This is tantamount to saying that the Born-Infeld fields have a superspace origin, as do the other worldvolume fields, and that they have a composite structure. In D=11 supergravity theory enlarged superspaces arise when its underlying gauge structure is investigated and, as a result, the composite nature of the A3 field is revealed: there is a full one-parametric family of enlarged superspace groups that solve the problem of expressing A3 in terms of spacetime fields associated to their coordinates. The corresponding enlarged supersymmetry algebras turn out to be deformations of an expansion of the osp(1 vertical bar 32) algebra. The unifying mathematical structure underlying all these facts is the cohomology of the supersymmetry algebras involved.« less

Crossover from layering to island formation in Langmuir-Blodgett growth: Role of long-range intermolecular forces

NASA Astrophysics Data System (ADS)

Mukherjee, Smita; Datta, Alokmay

2011-04-01

Combined studies by atomic force microscopy, x-ray reflectivity, and Fourier transform infrared spectroscopy on transition-metal stearate (M-St, M = Mn, Co, Zn, and Cd) Langmuir-Blodgett films clearly indicate association of bidentate coordination of the metal-carboxylate head group to layer-by-layer growth as observed in MnSt and CoSt and partially in ZnSt. Crossover to islandlike growth, as observed in CdSt and ZnSt, is associated with the presence of unidentate coordination in the head group. Morphological evolutions as obtained from one, three, and nine monolayers (MLs) of M-St films are consistent with Frank van der Merwe, Stranski-Krastanov, and Volmer Weber growth modes for M=Mn/Co, Zn, and Cd, respectively, as previously assigned, and are found to vary with number (n) of metal atoms per head group, viz. n=1 (Mn/Co), n=0.75 (Zn), and n=0.5 (Cd). The parameter n is found to decide head-group coordination such that n=1.0 corresponds to bidentate and n=0.5 corresponds to unidentate coordination; the intermediate value in Zn corresponds to a mixture of both. The dependence of the growth mode on head-group structure is explained by the fact that in bidentate head groups, with the in-plane dipole moment being zero, intermolecular forces between adjacent molecules are absent and hence growth proceeds via layering. On the other hand, in unidentate head groups, the existence of a nonzero in-plane dipole moment results in the development of weak in-plane intermolecular forces between adjacent molecules causing in-plane clustering leading to islandlike growth.

The mathematical modeling of the experiment on the determination of correlation coefficients in neutron beta-decay

NASA Astrophysics Data System (ADS)

Serebrov, A. P.; Zherebtsov, O. M.; Klyushnikov, G. N.

2018-05-01

An experiment on the measurement of the ratio of the axial coupling constant to the vector one is under development. The main idea of the experiment is to measure the values of A and B in the same setup. An additional measurement of the polarization is not necessary. The accuracy achieved to date in measuring λ is 2 × 10-3. It is expected that in the experiment the accuracy will be of the order of 10-4. Some particular problems of mathematical modeling concerning the experiment on the measurement of the ratio of the axial coupling constant to the vector one are considered. The force lines for the given tabular field of a magnetic trap are studied. The dependences of the longitudinal and transverse field non-uniformity coefficients on the coordinates are regarded. A special computational algorithm based on the law of a charged particle motion along a local magnetic force line is performed for the calculation of the electrons and protons motion time as well as for the evaluation of the total number of electrons colliding with the detector surface. The average values of the cosines of the angles with the coefficients of a, A and B have been estimated.

The lanthanide contraction beyond coordination chemistry

DOE PAGES

Ferru, Geoffroy; Reinhart, Benjamin; Bera, Mrinal K.; ...

2016-04-06

Lanthanide chemistry is dominated by the ‘lanthanide contraction’, which is conceptualized traditionally through coordination chemistry. Here we break this mold, presenting evidence that the lanthanide contraction manifests outside of the coordination sphere, influencing weak interactions between groups of molecules that drive mesoscale-assembly and emergent behavior in an amphiphile solution. Furthermore, changes in these weak interactions correlate with differences in lanthanide ion transport properties, suggesting new forces to leverage rare earth separation and refining. Our results show that the lanthanide contraction paradigm extends beyond the coordination sphere, influencing structure and properties usually associated with soft matter science.

The lanthanide contraction beyond coordination chemistry

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

Ferru, Geoffroy; Reinhart, Benjamin; Bera, Mrinal K.

Lanthanide chemistry is dominated by the ‘lanthanide contraction’, which is conceptualized traditionally through coordination chemistry. Here we break this mold, presenting evidence that the lanthanide contraction manifests outside of the coordination sphere, influencing weak interactions between groups of molecules that drive mesoscale-assembly and emergent behavior in an amphiphile solution. Furthermore, changes in these weak interactions correlate with differences in lanthanide ion transport properties, suggesting new forces to leverage rare earth separation and refining. Our results show that the lanthanide contraction paradigm extends beyond the coordination sphere, influencing structure and properties usually associated with soft matter science.

47 CFR 80.513 - Frequency coordination.

Code of Federal Regulations, 2010 CFR

2010-10-01

... frequency coordinating committee must be accompanied by: (1) A report based on a field study, indicating the...) Applications for modification need not be accompanied by the field study where the modification does not... operation. (c)(1) In lieu of the field study, the applicant may acquire a statement from a frequency...

47 CFR 80.513 - Frequency coordination.

Code of Federal Regulations, 2011 CFR

2011-10-01

... frequency coordinating committee must be accompanied by: (1) A report based on a field study, indicating the...) Applications for modification need not be accompanied by the field study where the modification does not... operation. (c)(1) In lieu of the field study, the applicant may acquire a statement from a frequency...

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

Borodin, Oleg; Price, David L.; Aoun, Bachir

The influence of water on the structure of a prototype ionic liquid (IL) 1-octyl-3-methyimidazolium tetrafluoroborate (C8mimBF4) is examined in the IL-rich regime using high-energy x-ray diffraction (HEXRD) and molecular dynamics (MD) simulations. A many-body polarizable force field APPLE&P was developed for C8mimBF4 water mixture. It predicts structure factors of pure IL and IL-water mixture in excellent agreement with the HEXRD experiments. The MD results provide detailed insights into the structural changes from the partial structure factors, 2-D projections of the simulation box and 3-D distribution functions. Water partitioning with IL and its competition with BF4- for complexing the imidazolium ringsmore » was examined. The added water molecules occupy a diffuse coordination shell around the imidazolium ring but are not present around the alkyl tail. The strong coordination of the fluorine atoms of the BF4- anions to the imidazolium ring is not significantly changed by the addition of water. These results are consistent with the very small differences in the average structure between the pure IL and the mixture.« less

Boundary-fitted curvilinear coordinate systems for solution of partial differential equations on fields containing any number of arbitrary two-dimensional bodies

NASA Technical Reports Server (NTRS)

Thompson, J. F.; Thames, F. C.; Mastin, C. W.

1977-01-01

A method is presented for automatic numerical generation of a general curvilinear coordinate system with coordinate lines coincident with all boundaries of a general multi-connected two-dimensional region containing any number of arbitrarily shaped bodies. No restrictions are placed on the shape of the boundaries, which may even be time-dependent, and the approach is not restricted in principle to two dimensions. With this procedure the numerical solution of a partial differential system may be done on a fixed rectangular field with a square mesh with no interpolation required regardless of the shape of the physical boundaries, regardless of the spacing of the curvilinear coordinate lines in the physical field, and regardless of the movement of the coordinate system in the physical plane. A number of examples of coordinate systems and application thereof to the solution of partial differential equations are given. The FORTRAN computer program and instructions for use are included.

Tailoring Programs for Better Fit. The Key to Coordination.

ERIC Educational Resources Information Center

Ferrero, Lee

1994-01-01

The most serious problem with the current work force preparation system is that many employment and training programs operate today to serve roughly the same people. Instead, these programs should be coordinated better to lower costs in the face of lowered funding. The General Accounting Office reports that about 125 federal programs do…

Information Literacy: A Story of Collaboration and Cooperation between the Writing Program Coordinator and Colleagues 2003-2010

ERIC Educational Resources Information Center

Corso, Gail S.; Weiss, Sandra; McGregor, Tiffany

2010-01-01

This narrative describes collaboration among librarians, writing program coordinator, and professors on an information literacy task force. Their attempts to infuse the University's curriculum with information literacy are described. Authors define the term, explain its history with three professional organizations, and describe processes for…

Overcoming free energy barriers using unconstrained molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hénin, Jérôme; Chipot, Christophe

2004-08-01

Association of unconstrained molecular dynamics (MD) and the formalisms of thermodynamic integration and average force [Darve and Pohorille, J. Chem. Phys. 115, 9169 (2001)] have been employed to determine potentials of mean force. When implemented in a general MD code, the additional computational effort, compared to other standard, unconstrained simulations, is marginal. The force acting along a chosen reaction coordinate ξ is estimated from the individual forces exerted on the chemical system and accumulated as the simulation progresses. The estimated free energy derivative computed for small intervals of ξ is canceled by an adaptive bias to overcome the barriers of the free energy landscape. Evolution of the system along the reaction coordinate is, thus, limited by its sole self-diffusion properties. The illustrative examples of the reversible unfolding of deca-L-alanine, the association of acetate and guanidinium ions in water, the dimerization of methane in water, and its transfer across the water liquid-vapor interface are examined to probe the efficiency of the method.

Overcoming free energy barriers using unconstrained molecular dynamics simulations.

PubMed

Hénin, Jérôme; Chipot, Christophe

2004-08-15

Association of unconstrained molecular dynamics (MD) and the formalisms of thermodynamic integration and average force [Darve and Pohorille, J. Chem. Phys. 115, 9169 (2001)] have been employed to determine potentials of mean force. When implemented in a general MD code, the additional computational effort, compared to other standard, unconstrained simulations, is marginal. The force acting along a chosen reaction coordinate xi is estimated from the individual forces exerted on the chemical system and accumulated as the simulation progresses. The estimated free energy derivative computed for small intervals of xi is canceled by an adaptive bias to overcome the barriers of the free energy landscape. Evolution of the system along the reaction coordinate is, thus, limited by its sole self-diffusion properties. The illustrative examples of the reversible unfolding of deca-L-alanine, the association of acetate and guanidinium ions in water, the dimerization of methane in water, and its transfer across the water liquid-vapor interface are examined to probe the efficiency of the method. (c) 2004 American Institute of Physics.

Symplectic approach to calculation of magnetic field line trajectories in physical space with realistic magnetic geometry in divertor tokamaks

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

Punjabi, Alkesh; Ali, Halima

A new approach to integration of magnetic field lines in divertor tokamaks is proposed. In this approach, an analytic equilibrium generating function (EGF) is constructed in natural canonical coordinates ({psi},{theta}) from experimental data from a Grad-Shafranov equilibrium solver for a tokamak. {psi} is the toroidal magnetic flux and {theta} is the poloidal angle. Natural canonical coordinates ({psi},{theta},{phi}) can be transformed to physical position (R,Z,{phi}) using a canonical transformation. (R,Z,{phi}) are cylindrical coordinates. Another canonical transformation is used to construct a symplectic map for integration of magnetic field lines. Trajectories of field lines calculated from this symplectic map in natural canonicalmore » coordinates can be transformed to trajectories in real physical space. Unlike in magnetic coordinates [O. Kerwin, A. Punjabi, and H. Ali, Phys. Plasmas 15, 072504 (2008)], the symplectic map in natural canonical coordinates can integrate trajectories across the separatrix surface, and at the same time, give trajectories in physical space. Unlike symplectic maps in physical coordinates (x,y) or (R,Z), the continuous analog of a symplectic map in natural canonical coordinates does not distort trajectories in toroidal planes intervening the discrete map. This approach is applied to the DIII-D tokamak [J. L. Luxon and L. E. Davis, Fusion Technol. 8, 441 (1985)]. The EGF for the DIII-D gives quite an accurate representation of equilibrium magnetic surfaces close to the separatrix surface. This new approach is applied to demonstrate the sensitivity of stochastic broadening using a set of perturbations that generically approximate the size of the field errors and statistical topological noise expected in a poloidally diverted tokamak. Plans for future application of this approach are discussed.« less

Symplectic approach to calculation of magnetic field line trajectories in physical space with realistic magnetic geometry in divertor tokamaks

NASA Astrophysics Data System (ADS)

Punjabi, Alkesh; Ali, Halima

2008-12-01

A new approach to integration of magnetic field lines in divertor tokamaks is proposed. In this approach, an analytic equilibrium generating function (EGF) is constructed in natural canonical coordinates (ψ,θ) from experimental data from a Grad-Shafranov equilibrium solver for a tokamak. ψ is the toroidal magnetic flux and θ is the poloidal angle. Natural canonical coordinates (ψ,θ,φ) can be transformed to physical position (R,Z,φ) using a canonical transformation. (R,Z,φ) are cylindrical coordinates. Another canonical transformation is used to construct a symplectic map for integration of magnetic field lines. Trajectories of field lines calculated from this symplectic map in natural canonical coordinates can be transformed to trajectories in real physical space. Unlike in magnetic coordinates [O. Kerwin, A. Punjabi, and H. Ali, Phys. Plasmas 15, 072504 (2008)], the symplectic map in natural canonical coordinates can integrate trajectories across the separatrix surface, and at the same time, give trajectories in physical space. Unlike symplectic maps in physical coordinates (x,y) or (R,Z), the continuous analog of a symplectic map in natural canonical coordinates does not distort trajectories in toroidal planes intervening the discrete map. This approach is applied to the DIII-D tokamak [J. L. Luxon and L. E. Davis, Fusion Technol. 8, 441 (1985)]. The EGF for the DIII-D gives quite an accurate representation of equilibrium magnetic surfaces close to the separatrix surface. This new approach is applied to demonstrate the sensitivity of stochastic broadening using a set of perturbations that generically approximate the size of the field errors and statistical topological noise expected in a poloidally diverted tokamak. Plans for future application of this approach are discussed.

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.

Airborne Sunphotometer Studies of Aerosol Properties and Effects, Including Closure Among Satellite, Suborbital Remote, and In situ Measurements

NASA Technical Reports Server (NTRS)

Russlee, Philip B.; Schmid, B.; Redemann, J.; Livingston, J. M.; Bergstrom, R. W.; Ramirez, S. A.; Hipskind, R. Stephen (Technical Monitor)

2001-01-01

Airborne sunphotometry has been used to measure aerosols from North America, Europe, and Africa in coordination with satellite and in situ measurements in TARFOX (1996), ACE-2 (1997), PRIDE (2000), and SAFARI 2000. Similar coordinated measurements of Asian aerosols are being conducted this spring in ACE-Asia and are planned for North American aerosols this summer in CLAMS. This paper summarizes the approaches used, key results, and implications for aerosol properties and effects, such as single scattering albedo and regional radiative forcing. The approaches exploit the three-dimensional mobility of airborne sunphotometry to access satellite scenes over diverse surfaces (including open ocean with and without sunglint) and to match exactly the atmospheric layers sampled by airborne in situ measurements and other radiometers. These measurements permit tests of the consistency, or closure, among such diverse measurements as aerosol size-resolved chemical composition; number or mass concentration; light extinction, absorption, and scattering (total, hemispheric back and 180 deg.); and radiative fluxes. In this way the airborne sunphotometer measurements provide a key link between satellite and in situ measurements that helps to understand any discrepancies that are found. These comparisons have led to several characteristic results. Typically these include: (1) Better agreement among different types of remote measurements than between remote and in situ measurements. (2) More extinction derived from transmission measurements than from in situ measurements. (3) Larger aerosol absorption inferred from flux radiometry than from in situ measurements. Aerosol intensive properties derived from these closure studies have been combined with satellite-retrieved fields of optical depth to produce fields of regional radiative forcing. We show results for the North Atlantic derived from AVHRR optical depths and aerosol intensive properties from TARFOX and ACE-2. Companion papers show analogous, preliminary results for Asian-Pacific aerosols and results of SAFARI-2000 closure studies on African aerosols.

New nonlinear control algorithms for multiple robot arms

NASA Technical Reports Server (NTRS)

Tarn, T. J.; Bejczy, A. K.; Yun, X.

1988-01-01

Multiple coordinated robot arms are modeled by considering the arms as closed kinematic chains and as a force-constrained mechanical system working on the same object simultaneously. In both formulations, a novel dynamic control method is discussed. It is based on feedback linearization and simultaneous output decoupling technique. By applying a nonlinear feedback and a nonlinear coordinate transformation, the complicated model of the multiple robot arms in either formulation is converted into a linear and output decoupled system. The linear system control theory and optimal control theory are used to design robust controllers in the task space. The first formulation has the advantage of automatically handling the coordination and load distribution among the robot arms. In the second formulation, it was found that by choosing a general output equation it became possible simultaneously to superimpose the position and velocity error feedback with the force-torque error feedback in the task space.

Coordinated gripping of substrate by subunits of a AAA+ proteolytic machine

PubMed Central

Iosefson, Ohad; Nager, Andrew R.; Baker, Tania A.; Sauer, Robert T.

2014-01-01

Hexameric AAA+ unfoldases of ATP-dependent proteases and protein-remodeling machines use conserved loops that line the axial pore to apply force to substrates during the mechanical processes of protein unfolding and translocation. Whether loops from multiple subunits act independently or coordinately in these processes is a critical aspect of mechanism but is currently unknown for any AAA+ machine. By studying covalently linked hexamers of the E. coli ClpX unfoldase bearing different numbers and configurations of wild-type and mutant pore loops, we show that loops function synergistically, with the number of wild-type loops required for efficient degradation depending upon the stability of the protein substrate. Our results support a mechanism in which a power stroke initiated in one subunit of the ClpX hexamer results in the concurrent movement of all six pore loops, which coordinately grip and apply force to the substrate. PMID:25599533

The Motor and the Brake of the Trailing Leg in Human Walking: Leg Force Control Through Ankle Modulation and Knee Covariance

PubMed Central

Toney, Megan E.; Chang, Young-Hui

2016-01-01

Human walking is a complex task, and we lack a complete understanding of how the neuromuscular system organizes its numerous muscles and joints to achieve consistent and efficient walking mechanics. Focused control of select influential task-level variables may simplify the higher-level control of steady state walking and reduce demand on the neuromuscular system. As trailing leg power generation and force application can affect the mechanical efficiency of step-to-step transitions, we investigated how joint torques are organized to control leg force and leg power during human walking. We tested whether timing of trailing leg force control corresponded with timing of peak leg power generation. We also applied a modified uncontrolled manifold analysis to test whether individual or coordinated joint torque strategies most contributed to leg force control. We found that leg force magnitude was adjusted from step-to-step to maintain consistent leg power generation. Leg force modulation was primarily determined by adjustments in the timing of peak ankle plantar-flexion torque, while knee torque was simultaneously covaried to dampen the effect of ankle torque on leg force. We propose a coordinated joint torque control strategy in which the trailing leg ankle acts as a motor to drive leg power production while trailing leg knee torque acts as a brake to refine leg power production. PMID:27334888

Up-to-date Geomagnetic Coordinate Transforms with AACGM

NASA Astrophysics Data System (ADS)

Stephens, G. K.; Morrison, D.; Barnes, R. J.; Potter, M.; Schaefer, R. K.

2017-12-01

Geomagnetic plasmas organize along magnetic field lines, thus, it is often appropriate to use magnetic field line conjunctions for comparisons between spacecraft observations. Due to the expense of tracing magnetic field lines, the Altitude-Adjusted Corrected GeoMagnetic (AACGM) coordinate system is used. The (AACGM) coordinates are defined by the best fit dipole of the Earth's magnetic field and have been a standard tool used by the SPA community for a long time. However, standard 5 year updated coefficients for this transform are no longer available after the 2010 set. A new version of AACGM (V2 - Shepard, 2014) has been defined. AACGM V2 is fit to a spherical harmonic expansion. A pitfall with this V2 coordinate system is that it is undefined near the magnetic equator, which is problematic for determining conjunctions for spacecraft that with ground stations that pass through these regions. We have derived a new set of coefficients valid for the current epoch that allow us to continue to use the original version of AACGM. We also explore the errors that are introduced by ignoring the magnetic field caused by magnetospheric electric currents. The derived coefficients are made available to the public along with Java software that can be used to evaluate the AACGM coordinates. Shepard, S., 2014, Altitude-Adjusted Corrected Geomagnetic Coordinates: Definition and Functional Approximations, Jour. Geophys. Res., 119, 020264, DOI:10.1002/2014JA020264

A novel flexible field-aligned coordinate system for tokamak edge plasma simulation

NASA Astrophysics Data System (ADS)

Leddy, J.; Dudson, B.; Romanelli, M.; Shanahan, B.; Walkden, N.

2017-03-01

Tokamak plasmas are confined by a magnetic field that limits the particle and heat transport perpendicular to the field. Parallel to the field the ionised particles can move freely, so to obtain confinement the field lines are "closed" (i.e. form closed surfaces of constant poloidal flux) in the core of a tokamak. Towards, the edge, however, the field lines intersect physical surfaces, leading to interaction between neutral and ionised particles, and the potential melting of the material surface. Simulation of this interaction is important for predicting the performance and lifetime of future tokamak devices such as ITER. Field-aligned coordinates are commonly used in the simulation of tokamak plasmas due to the geometry and magnetic topology of the system. However, these coordinates are limited in the geometry they allow in the poloidal plane due to orthogonality requirements. A novel 3D coordinate system is proposed herein that relaxes this constraint so that any arbitrary, smoothly varying geometry can be matched in the poloidal plane while maintaining a field-aligned coordinate. This system is implemented in BOUT++ and tested for accuracy using the method of manufactured solutions. A MAST edge cross-section is simulated using a fluid plasma model and the results show expected behaviour for density, temperature, and velocity. Finally, simulations of an isolated divertor leg are conducted with and without neutrals to demonstrate the ion-neutral interaction near the divertor plate and the corresponding beneficial decrease in plasma temperature.

Quantifying surface albedo and other direct biogeophysical climate forcings of forestry activities.

PubMed

Bright, Ryan M; Zhao, Kaiguang; Jackson, Robert B; Cherubini, Francesco

2015-09-01

By altering fluxes of heat, momentum, and moisture exchanges between the land surface and atmosphere, forestry and other land-use activities affect climate. Although long recognized scientifically as being important, these so-called biogeophysical forcings are rarely included in climate policies for forestry and other land management projects due to the many challenges associated with their quantification. Here, we review the scientific literature in the fields of atmospheric science and terrestrial ecology in light of three main objectives: (i) to elucidate the challenges associated with quantifying biogeophysical climate forcings connected to land use and land management, with a focus on the forestry sector; (ii) to identify and describe scientific approaches and/or metrics facilitating the quantification and interpretation of direct biogeophysical climate forcings; and (iii) to identify and recommend research priorities that can help overcome the challenges of their attribution to specific land-use activities, bridging the knowledge gap between the climate modeling, forest ecology, and resource management communities. We find that ignoring surface biogeophysics may mislead climate mitigation policies, yet existing metrics are unlikely to be sufficient. Successful metrics ought to (i) include both radiative and nonradiative climate forcings; (ii) reconcile disparities between biogeophysical and biogeochemical forcings, and (iii) acknowledge trade-offs between global and local climate benefits. We call for more coordinated research among terrestrial ecologists, resource managers, and coupled climate modelers to harmonize datasets, refine analytical techniques, and corroborate and validate metrics that are more amenable to analyses at the scale of an individual site or region. © 2015 John Wiley & Sons Ltd.

Quantum mechanics in noninertial reference frames: Relativistic accelerations and fictitious forces

NASA Astrophysics Data System (ADS)

Klink, W. H.; Wickramasekara, S.

2016-06-01

One-particle systems in relativistically accelerating reference frames can be associated with a class of unitary representations of the group of arbitrary coordinate transformations, an extension of the Wigner-Bargmann definition of particles as the physical realization of unitary irreducible representations of the Poincaré group. Representations of the group of arbitrary coordinate transformations become necessary to define unitary operators implementing relativistic acceleration transformations in quantum theory because, unlike in the Galilean case, the relativistic acceleration transformations do not themselves form a group. The momentum operators that follow from these representations show how the fictitious forces in noninertial reference frames are generated in quantum theory.

A Force-Velocity Relationship and Coordination Patterns in Overarm Throwing

PubMed Central

van den Tillaar, Roland; Ettema, Gertjan

2004-01-01

A force-velocity relationship in overarm throwing was determined using ball weights varying from 0.2 to 0.8 kg. Seven experienced handball players were filmed at 240 frames per second. Velocity of joints of the upper extremity and ball together with the force on the ball were derived from the data. A statistically significant negative relationship between force and maximal ball velocity, as well as between ball weight and maximal ball velocity was observed. Also, with increase of ball weight the total throwing movement time increased. No significant change in relative timing of the different joints was demonstrated, suggesting that the subjects did not change their “global ”coordination pattern (kinematics) within the tested range of ball weights. A simple model revealed that 67% of ball velocity at ball release was explained by the summation of effects from the velocity of elbow extension and internal rotation of the shoulder. With regard to the upper extremity the internal rotation of the shoulder and elbow extension are two important contributors to the total ball velocity at release. Key Points An inverse relationship between load and velocity and a linear force-velocity exists in overarm throwing with ball weights varying from 0.2 to 0.8 kg. Qualitatively, no changes in coordination pattern (relative timing) occur with increasing ball weight within the tested range of ball weights. The absolute throwing movement time increased with ball weight. Quantitatively, with regard to the upper extremity, the internal rotation of the shoulder and elbow extension are two important contributors to the total ball velocity at release. PMID:24624005

Hyperunified field theory and gravitational gauge-geometry duality

NASA Astrophysics Data System (ADS)

Wu, Yue-Liang

2018-01-01

A hyperunified field theory is built in detail based on the postulates of gauge invariance and coordinate independence along with the conformal scaling symmetry. All elementary particles are merged into a single hyper-spinor field and all basic forces are unified into a fundamental interaction governed by the hyper-spin gauge symmetry SP(1, D_h-1). The dimension D_h of hyper-spacetime is conjectured to have a physical origin in correlation with the hyper-spin charge of elementary particles. The hyper-gravifield fiber bundle structure of biframe hyper-spacetime appears naturally with the globally flat Minkowski hyper-spacetime as a base spacetime and the locally flat hyper-gravifield spacetime as a fiber that is viewed as a dynamically emerged hyper-spacetime characterized by a non-commutative geometry. The gravitational origin of gauge symmetry is revealed with the hyper-gravifield that plays an essential role as a Goldstone-like field. The gauge-gravity and gravity-geometry correspondences bring about the gravitational gauge-geometry duality. The basic properties of hyperunified field theory and the issue on the fundamental scale are analyzed within the framework of quantum field theory, which allows us to describe the laws of nature in deriving the gauge gravitational equation with the conserved current and the geometric gravitational equations of Einstein-like type and beyond.

Electromagnetic Radiation Reaction in General Relativity.

NASA Astrophysics Data System (ADS)

O'Donnell, Nuala

Available from UMI in association with The British Library. This thesis examines the electromagnetic radiation reaction felt by a charged body falling freely in an external gravitational field in general relativity. The original objective was to find a new derivation of the radiation reaction force F^{i} of DeWitt and DeWitt^1 which was calculated for the special case of a point charge falling in slow motion in a weak, static gravitational field: F ^{i} = {2over 3}e^2R^{i}_{0j0 }v^{j}. This may be thought of as a local expression since it involves the particle's velocity v^{j } and the local Riemann curvature tensor R ^{i}_{0j0}. Its derivation involves integrals over the whole history of the particle, covering distances of approximately the length scale on which R^{i}_{0j0 } changes. This is different from calculations of the Abraham-Lorentz force of flat space-time involving integrals over distances only a few times the size of the charge. This work was motivated by the wish to find a "local" derivation of the local reaction force. Using Schutz's^2 local initial value method to solve the problem of a charged, rigid, spherically symmetric body moving in an external gravitational field of arbitrary metric. Calculations are done in a Riemann normal coordinate system ^3 and are only valid in a normal neighbourhood of the origin, where geodesics have not begun to cross one another. We solve Maxwell's equations for the self -force by making a slow-motion approximation and keeping terms to first order only in the Riemann tensor and velocity. It is surprising that we find no local radiation reaction. Consider two particles in a static spacetime with the same initial conditions at t = 0. Particle A is that of DeWitt and DeWitt; it feels a reaction force F^{i} = {2over 3}e^2R^{i }_{0j0}v^{j}. Particle B is accelerated from rest to the same small velocity; it feels no reaction force. The two particles therefore follow different trajectories. We conclude that there is a certain amount of history dependence in curved spacetime which is absent in flat spacetime where the Abraham-Lorentz reaction force acts equally on both particles. ftn ^1C. M. DeWitt and B. S. Brehme, Falling Charges, Phys., 1, 3 (1964). ^2B. F. Schutz, Statistical Formulation of Gravitational Radiation Reaction, Phys. Rev. D., 22, 249 (1980). ^3See for example A. Z. Petrov, Einstein Spaces, p.33, Pergamon Press (1969).

A Meta-Model Architecture for Fusing Battlefield Information

DTIC Science & Technology

2005-05-01

that a body of force acts as a (possibly loosely) coordinated organization. The totality of actions motivated by force intent define an operational...assume that deception and operational errors represent a minority propotion of the total evidence present on the battlefield based on the principles of

32 CFR 806.12 - Record availability.

Code of Federal Regulations, 2013 CFR

2013-07-01

... manager, in coordination with the functional OPR, or the owner of the records, determines qualifying... clearance of these records with the PAO before posting on the WWW. (b) Normally, if the FOIA office or OPR... National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION AIR FORCE...

32 CFR 806.12 - Record availability.

Code of Federal Regulations, 2012 CFR

2012-07-01

... manager, in coordination with the functional OPR, or the owner of the records, determines qualifying... clearance of these records with the PAO before posting on the WWW. (b) Normally, if the FOIA office or OPR... National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION AIR FORCE...

32 CFR 806.12 - Record availability.

Code of Federal Regulations, 2010 CFR

2010-07-01

... manager, in coordination with the functional OPR, or the owner of the records, determines qualifying... clearance of these records with the PAO before posting on the WWW. (b) Normally, if the FOIA office or OPR... National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION AIR FORCE...

32 CFR 806.12 - Record availability.

Code of Federal Regulations, 2011 CFR

2011-07-01

... manager, in coordination with the functional OPR, or the owner of the records, determines qualifying... clearance of these records with the PAO before posting on the WWW. (b) Normally, if the FOIA office or OPR... National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION AIR FORCE...

32 CFR 806.12 - Record availability.

Code of Federal Regulations, 2014 CFR

2014-07-01

... manager, in coordination with the functional OPR, or the owner of the records, determines qualifying... clearance of these records with the PAO before posting on the WWW. (b) Normally, if the FOIA office or OPR... National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION AIR FORCE...

The coordination chemistry of group 15 element ligand complexes--a developing area.

PubMed

Scheer, Manfred

2008-09-07

A survey of the contemporary challenges of the field of unsubstituted group 15 element ligand complexes (excluding N) is given. The focus of the article is on the coordination chemistry behaviour of such E(n) ligand complexes. This field is subdivided into two areas of reactivity: E(n) ligand complexes with (i) noncoordinated Lewis-acidic cations and (ii) Lewis-acidic coordination compounds containing at least one permanently coordinating ligand. In the latter case, insoluble 1D and 2D polymers respectively are obtained; however, under special conditions soluble, spherical, fullerene-like giant molecules are formed. These nano-sized molecules are up to 2.4 nm in diameter and are able to encapsulate small molecules in their holes. In contrast, the first-mentioned field uses weakly coordinating anions to obtain readily soluble di- and polycationic products. These show depolymerisation tendencies in solution under the formation of oligomer-monomer equilibria and thus reveal dynamic supramolecular aggregation processes.

Applications of stochastic mechanics to polyatomic lattices

NASA Astrophysics Data System (ADS)

Beumée, J. G. B.; Vilallonga, E.; Rabitz, H.

1990-03-01

Stochastic quantization in the sense of Nelson provides an alternative interpretation of some aspects of quantum mechanics in the coordinate representation, and it was combined recently with the Ford, Kac, and Mazur (FKM) approximation [J. Math. Phys. 6, 504 (1965)] for large lattices to construct a quantum analog to the Brownian motion process. In this paper a similar approach is applied to model the effect of temperature fluctuations in a one-dimensional ordered chain of atoms with nearest-neighbor linear forces. However, we do not make use of the FKM approximation, and as a consequence the statistical properties of the involved processes are exactly determined by the lattice force field. In particular, we evaluate the covariance matrix for the fluctuations, and we examine its high- and low-temperature behavior. Because of the translation invariance of the interaction potential, the covariance matrix for the fluctuations becomes singular implying that the associated probability density has equal density along the zero eigenvector of the interaction matrix. This behavior is readily interpreted in terms of the motion of the center of mass of the system, which corresponds to a stochastically perturbed translation, while all other modes are bounded with a probability of 1. As is well known, the transformation to internal (bondlength) coordinates leads to a Hamiltonian specified by a nonsingular interaction matrix. We examine the variance of the fluctuations for the internal coordinates, and we show that in the high-temperature limit the result agrees with that of classical statistical mechanics. Both the position and bondlength of the surface atom decrease with time as is expected for a semi-infinite lattice. However, the position of the surface atom is less dependent on substrate-atom positions than is the surface bondlength on substrate bondlengths. Finally, the autocorrelation function of the surface bondlength in the case of a semi-infinite lattice limit is investigated for low- and high-temperature limits.

Permanent Magnet Spiral Motor for Magnetic Gradient Energy Utilization: Axial Magnetic Field

NASA Astrophysics Data System (ADS)

Valone, Thomas F.

2010-01-01

The Spiral Magnetic Motor, which can accelerate a magnetized rotor through 90% of its cycle with only permanent magnets, was an energy milestone for the 20th century patents by Kure Tekkosho in the 1970's. However, the Japanese company used old ferrite magnets which are relatively weak and an electrically-powered coil to jump start every cycle, which defeated the primary benefit of the permanent magnet motor design. The principle of applying an inhomogeneous, anisotropic magnetic field gradient force Fz = μ cos φ dB/dz, with permanent magnets is well-known in physics, e.g., Stern-Gerlach experiment, which exploits the interaction of a magnetic moment with the aligned electron spins of magnetic domains. In this case, it is applied to dB/dθ in polar coordinates, where the force Fθ depends equally on the magnetic moment, the cosine of the angle between the magnetic moment and the field gradient. The radial magnetic field increases in strength (in the attractive mode) or decreases in strength (in the repulsive mode) as the rotor turns through one complete cycle. An electromagnetic pulsed switching has been historically used to help the rotor traverse the gap (detent) between the end of the magnetic stator arc and the beginning (Kure Tekko, 1980). However, alternative magnetic pulse and switching designs have been developed, as well as strategic eddy current creation. This work focuses on the switching mechanism, novel magnetic pulse methods and advantageous angular momentum improvements. For example, a collaborative effort has begun with Toshiyuki Ueno (University of Tokyo) who has invented an extremely low power, combination magnetostrictive-piezoelectric (MS-PZT) device for generating low frequency magnetic fields and consumes "zero power" for static magnetic field production (Ueno, 2004 and 2007a). Utilizing a pickup coil such as an ultra-miniature millihenry inductor with a piezoelectric actuator or simply Wiegand wire geometry, it is shown that the necessary power for magnetic field switching device can be achieved in order to deflect the rotor magnet in transit. The Wiegand effect itself (bistable FeCoV wire called "Vicalloy") invented by John Wiegand (Switchable Magnetic Device, US Patent ♯4,247,601), utilizing Barkhausen jumps of magnetic domains, is also applied for a similar achievement (Dilatush, 1977). Conventional approaches for spiral magnetic gradient force production have not been adequate for magnetostatic motors to perform useful work. It is proposed that integrating a magnetic force control device with a spiral stator inhomogeneous axial magnetic field motor is a viable approach to add a sufficient nonlinear boundary shift to apply the angular momentum and potential energy gained in 315 degrees of the motor cycle.

Error assessment in molecular dynamics trajectories using computed NMR chemical shifts.

PubMed

Koes, David R; Vries, John K

2017-01-01

Accurate chemical shifts for the atoms in molecular mechanics (MD) trajectories can be obtained from quantum mechanical (QM) calculations that depend solely on the coordinates of the atoms in the localized regions surrounding atoms of interest. If these coordinates are correct and the sample size is adequate, the ensemble average of these chemical shifts should be equal to the chemical shifts obtained from NMR spectroscopy. If this is not the case, the coordinates must be incorrect. We have utilized this fact to quantify the errors associated with the backbone atoms in MD simulations of proteins. A library of regional conformers containing 169,499 members was constructed from 6 model proteins. The chemical shifts associated with the backbone atoms in each of these conformers was obtained from QM calculations using density functional theory at the B3LYP level with a 6-311+G(2d,p) basis set. Chemical shifts were assigned to each backbone atom in each MD simulation frame using a template matching approach. The ensemble average of these chemical shifts was compared to chemical shifts from NMR spectroscopy. A large systematic error was identified that affected the 1 H atoms of the peptide bonds involved in hydrogen bonding with water molecules or peptide backbone atoms. This error was highly sensitive to changes in electrostatic parameters. Smaller errors affecting the 13 C a and 15 N atoms were also detected. We believe these errors could be useful as metrics for comparing the force-fields and parameter sets used in MD simulation because they are directly tied to errors in atomic coordinates.

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

Collisionless high energy particle losses in optimized stellarators calculated in real-space coordinates

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

Nemov, V. V.; Kasilov, S. V.; Institut für Theoretische Physik—Computational Physics, Technische Universität Graz, Fusion@ÖAW, Petersgasse 16, A-8010 Graz

An approach for the direct computation of collisionless losses of high energy charged particles is developed for stellarator magnetic fields given in real space coordinates. With this approach, the corresponding computations can be performed for magnetic fields with three-dimensional inhomogeneities in the presence of stochastic regions as well as magnetic islands. A code, which is based on this approach, is applied to various stellarator configurations. It is found that the life time of fast particles obtained in real-space coordinates can be smaller than that obtained in magnetic coordinates.

Unintentional force changes in cyclical tasks performed by an abundant system: Empirical observations and a dynamical model.

PubMed

Reschechtko, Sasha; Hasanbarani, Fariba; Akulin, Vladimir M; Latash, Mark L

2017-05-14

The study explored unintentional force changes elicited by removing visual feedback during cyclical, two-finger isometric force production tasks. Subjects performed two types of tasks at 1Hz, paced by an auditory metronome. One - Force task - required cyclical changes in total force while maintaining the sharing, defined as relative contribution of a finger to total force. The other task - Share task - required cyclical changes in sharing while keeping total force unchanged. Each trial started under full visual feedback on both force and sharing; subsequently, feedback on the variable that was instructed to stay constant was frozen, and finally feedback on the other variable was also removed. In both tasks, turning off visual feedback on total force elicited a drop in the mid-point of the force cycle and an increase in the peak-to-peak force amplitude. Turning off visual feedback on sharing led to a drift of mean share toward 50:50 across both tasks. Without visual feedback there was consistent deviation of the two force time series from the in-phase pattern (typical of the Force task) and from the out-of-phase pattern (typical of the Share task). This finding is in contrast to most earlier studies that demonstrated only two stable patterns, in-phase and out-of-phase. We interpret the results as consequences of drifts of parameters in a dynamical system leading in particular to drifts in the referent finger coordinates toward their actual coordinates. The relative phase desynchronization is caused by the right-left differences in the hypothesized drift processes, consistent with the dynamic dominance hypothesis. Copyright © 2017 IBRO. Published by Elsevier Ltd. All rights reserved.

Unintentional force changes in cyclical tasks performed by an abundant system: Empirical observations and a dynamical model

PubMed Central

Reschechtko, Sasha; Hasanbarani, Fariba; Akulin, Vladimir M.; Latash, Mark L.

2017-01-01

The study explored unintentional force changes elicited by removing visual feedback during cyclical, two-finger isometric force production tasks. Subjects performed two types of tasks at 1 Hz, paced by an auditory metronome. One – Force task – required cyclical changes in total force while maintaining the sharing, defined as relative contribution of a finger to total force. The other task – Share task – required cyclical changes in sharing while keeping total force unchanged. Each trial started under full visual feedback on both force and sharing; subsequently, feedback on the variable that was instructed to stay constant was frozen, and finally feedback on the other variable was also removed. In both tasks, turning off visual feedback on total force elicited a drop in the mid-point of the force cycle and an increase in the peak-to-peak force amplitude. Turning off visual feedback on sharing led to a drift of mean share toward 50:50 across both tasks. Without visual feedback there was consistent deviation of the two force time series from the in-phase pattern (typical of the Force task) and from the out-of-phase pattern (typical of the Share task). This finding is in contrast to most earlier studies that demonstrated only two stable patterns, in-phase and out-of-phase. We interpret the results as consequences of drifts of parameters in a dynamical system leading in particular to drifts in the referent finger coordinates toward their actual coordinates. The relative phase desynchronization is caused by the right-left differences in the hypothesized drift processes, consistent with the dynamic dominance hypothesis. PMID:28344070

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Nuclear spin relaxation in ligands outside of the first coordination sphere in a gadolinium (III) complex: Effects of intermolecular forces

NASA Astrophysics Data System (ADS)

Kruk, Danuta; Kowalewski, Jozef

2002-07-01

This article describes paramagnetic relaxation enhancement (PRE) in systems with high electron spin, S, where there is molecular interaction between a paramagnetic ion and a ligand outside of the first coordination sphere. The new feature of our treatment is an improved handling of the electron-spin relaxation, making use of the Redfield theory. Following a common approach, a well-defined second coordination sphere is assumed, and the PRE contribution from these more distant and shorter-lived ligands is treated in a way similar to that used for the first coordination sphere. This model is called "ordered second sphere," OSS. In addition, we develop here a formalism similar to that of Hwang and Freed [J. Chem. Phys. 63, 4017 (1975)], but accounting for the electron-spin relaxation effects. We denote this formalism "diffuse second sphere," DSS. The description of the dynamics of the intermolecular dipole-dipole interaction is based on the Smoluchowski equation, with a potential of mean force related to the radial distribution function. We have used a finite-difference method to calculate numerically a correlation function for translational motion, taking into account the intermolecular forces leading to an arbitrary radial distribution of the ligand protons. The OSS and DSS models, including the Redfield description of the electron-spin relaxation, were used to interpret the PRE in an aqueous solution of a slowly rotating gadolinium (III) complex (S=7/2) bound to a protein.

The synergic control of multi-finger force production: Stability of explicit and implicit task components

PubMed Central

Reschechtko, Sasha; Zatsiorsky, Vladimir M.; Latash, Mark L.

2016-01-01

Manipulating objects with the hands requires the accurate production of resultant forces including shear forces; effective control of these shear forces also requires the production of internal forces normal to the surface of the object(s) being manipulated. In the present study, we investigated multi-finger synergies stabilizing shear and normal components of force, as well as drifts in both components of force, during isometric pressing tasks requiring a specific magnitude of shear force production. We hypothesized that shear and normal forces would evolve similarly in time, and also show similar stability properties as assessed by the decomposition of inter-trial variance within the uncontrolled manifold hypothesis. Healthy subjects were required to accurately produce total shear and total normal forces with four fingers of the hand during a steady-state force task (with and without visual feedback) and a self-paced force pulse task. The two force components showed similar time profiles during both shear force pulse production and unintentional drift induced by turning the visual feedback off. Only the explicitly instructed components of force, however, were stabilized with multi-finger synergies. No force-stabilizing synergies and no anticipatory synergy adjustments were seen for the normal force in shear force production trials. These unexpected qualitative differences in the control of the two force components – which are produced by some of the same muscles and show high degree of temporal coupling – are interpreted within the theory of control with referent coordinates for salient variables. These observations suggest the existence of two classes of neural variables: one that translates into shifts of referent coordinates and defines changes in magnitude of salient variables, and the other controlling gains in back-coupling loops that define stability of the salient variables. Only the former are shared between the explicit and implicit task components. PMID:27601252

Interaction of NaOH solutions with silica surfaces

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

Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.

Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use NaOH solutions to investigate basic environments. Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated through molecular dynamics with a dissociative force field, allowing for the development of secondary molecular species. Furthermore, across the NaOH concentrations (0.01 M – 1.0 M), ~50% of the Na + ions were concentrated in the surface region, developing silica surface charges between –0.01 C/m 2 (0.01 M NaOH) and –0.76 C/m 2 (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identified, including monodentate, bidentate,more » and tridentate configurations and two additional structures, with Na + ions coordinated by bridging oxygen and hydroxyl groups or water molecules. Coordination of Na + ions by bridging oxygen atoms indicates partial or complete incorporation of Na + ions into the silica surface. Residence time analysis identified that Na + ions coordinated by bridging oxygen atoms stayed adsorbed onto the surface four times longer than the mono/bi/tridentate species, indicating formation of relatively stable and persistent Na + ion adsorption structures. Such inner-sphere complexes form only at NaOH concentrations of > 0.5 M. Na + adsorption and lifetimes have implications for the stability of silica surfaces.« less

Interaction of NaOH solutions with silica surfaces

DOE PAGES

Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.

2018-01-16

Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use NaOH solutions to investigate basic environments. Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated through molecular dynamics with a dissociative force field, allowing for the development of secondary molecular species. Furthermore, across the NaOH concentrations (0.01 M – 1.0 M), ~50% of the Na + ions were concentrated in the surface region, developing silica surface charges between –0.01 C/m 2 (0.01 M NaOH) and –0.76 C/m 2 (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identified, including monodentate, bidentate,more » and tridentate configurations and two additional structures, with Na + ions coordinated by bridging oxygen and hydroxyl groups or water molecules. Coordination of Na + ions by bridging oxygen atoms indicates partial or complete incorporation of Na + ions into the silica surface. Residence time analysis identified that Na + ions coordinated by bridging oxygen atoms stayed adsorbed onto the surface four times longer than the mono/bi/tridentate species, indicating formation of relatively stable and persistent Na + ion adsorption structures. Such inner-sphere complexes form only at NaOH concentrations of > 0.5 M. Na + adsorption and lifetimes have implications for the stability of silica surfaces.« less

NASA Goddard Earth Sciences Graduate Student Program. [FIRE CIRRUS-II examination of coupling between an upper tropospheric cloud system and synoptic-scale dynamics

NASA Technical Reports Server (NTRS)

Ackerman, Thomas P.

1994-01-01

The evolution of synoptic-scale dynamics associated with a middle and upper tropospheric cloud event that occurred on 26 November 1991 is examined. The case under consideration occurred during the FIRE CIRRUS-II Intensive Field Observing Period held in Coffeyville, KS during Nov. and Dec., 1991. Using data from the wind profiler demonstration network and a temporally and spatially augmented radiosonde array, emphasis is given to explaining the evolution of the kinematically-derived ageostrophic vertical circulations and correlating the circulation with the forcing of an extensively sampled cloud field. This is facilitated by decomposing the horizontal divergence into its component parts through a natural coordinate representation of the flow. Ageostrophic vertical circulations are inferred and compared to the circulation forcing arising from geostrophic confluence and shearing deformation derived from the Sawyer-Eliassen Equation. It is found that a thermodynamically indirect vertical circulation existed in association with a jet streak exit region. The circulation was displaced to the cyclonic side of the jet axis due to the orientation of the jet exit between a deepening diffluent trough and building ridge. The cloud line formed in the ascending branch of the vertical circulation with the most concentrated cloud development occurring in conjunction with the maximum large-scale vertical motion. The relationship between the large scale dynamics and the parameterization of middle and upper tropospheric clouds in large-scale models is discussed and an example of ice water contents derived from a parameterization forced by the diagnosed vertical motions and observed water vapor contents is presented.

Parallel Tempering of Dark Matter from the Ebola Virus Proteome: Comparison of CHARMM36m and CHARMM22 Force Fields with Implicit Solvent.

PubMed

Olson, Mark A

2018-01-22

Intrinsically disordered proteins are characterized by their large manifold of thermally accessible conformations and their related statistical weights, making them an interesting target of simulation studies. To assess the development of a computational framework for modeling this distinct class of proteins, this work examines temperature-based replica-exchange simulations to generate a conformational ensemble of a 28-residue peptide from the Ebola virus protein VP35. Starting from a prefolded helix-β-turn-helix topology observed in a crystallographic assembly, the simulation strategy tested is the recently refined CHARMM36m force field combined with a generalized Born solvent model. A comparison of two replica-exchange methods is provided, where one is a traditional approach with a fixed set of temperatures and the other is an adaptive scheme in which the thermal windows are allowed to move in temperature space. The assessment is further extended to include a comparison with equivalent CHARMM22 simulation data sets. The analysis finds CHARMM36m to shift the minimum in the potential of mean force (PMF) to a lower fractional helicity compared with CHARMM22, while the latter showed greater conformational plasticity along the helix-forming reaction coordinate. Among the simulation models, only the adaptive tempering method with CHARMM36m found an ensemble of conformational heterogeneity consisting of transitions between α-helix-β-hairpin folds and unstructured states that produced a PMF of fractional fold propensity in qualitative agreement with circular dichroism experiments reporting a disordered peptide.

Magnet pole shape design for reduction of thrust ripple of slotless permanent magnet linear synchronous motor with arc-shaped magnets considering end-effect based on analytical method

NASA Astrophysics Data System (ADS)

Shin, Kyung-Hun; Park, Hyung-Il; Kim, Kwan-Ho; Jang, Seok-Myeong; Choi, Jang-Young

2017-05-01

The shape of the magnet is essential to the performance of a slotless permanent magnet linear synchronous machine (PMLSM) because it is directly related to desirable machine performance. This paper presents a reduction in the thrust ripple of a PMLSM through the use of arc-shaped magnets based on electromagnetic field theory. The magnetic field solutions were obtained by considering end effect using a magnetic vector potential and two-dimensional Cartesian coordinate system. The analytical solution of each subdomain (PM, air-gap, coil, and end region) is derived, and the field solution is obtained by applying the boundary and interface conditions between the subdomains. In particular, an analytical method was derived for the instantaneous thrust and thrust ripple reduction of a PMLSM with arc-shaped magnets. In order to demonstrate the validity of the analytical results, the back electromotive force results of a finite element analysis and experiment on the manufactured prototype model were compared. The optimal point for thrust ripple minimization is suggested.

Confinement properties of tokamak plasmas with extended regions of low magnetic shear

NASA Astrophysics Data System (ADS)

Graves, J. P.; Cooper, W. A.; Kleiner, A.; Raghunathan, M.; Neto, E.; Nicolas, T.; Lanthaler, S.; Patten, H.; Pfefferle, D.; Brunetti, D.; Lutjens, H.

2017-10-01

Extended regions of low magnetic shear can be advantageous to tokamak plasmas. But the core and edge can be susceptible to non-resonant ideal fluctuations due to the weakened restoring force associated with magnetic field line bending. This contribution shows how saturated non-linear phenomenology, such as 1 / 1 Long Lived Modes, and Edge Harmonic Oscillations associated with QH-modes, can be modelled accurately using the non-linear stability code XTOR, the free boundary 3D equilibrium code VMEC, and non-linear analytic theory. That the equilibrium approach is valid is particularly valuable because it enables advanced particle confinement studies to be undertaken in the ordinarily difficult environment of strongly 3D magnetic fields. The VENUS-LEVIS code exploits the Fourier description of the VMEC equilibrium fields, such that full Lorenzian and guiding centre approximated differential operators in curvilinear angular coordinates can be evaluated analytically. Consequently, the confinement properties of minority ions such as energetic particles and high Z impurities can be calculated accurately over slowing down timescales in experimentally relevant 3D plasmas.

Normal coordinate analysis of the vibrational spectrum of benzil molecule

NASA Astrophysics Data System (ADS)

Volovšek, V.; Colombo, L.

1993-03-01

Normal coordinate analysis is performed for the benzil molecule. Force constants of phenyl rings are transferred from earlier studies on binuclear aromatic molecules. The existance of some low-frequency internal modes have been proved, thus eliminating the earlier explanations of the excess of the bands observed in the low-frequency Raman and FIR spectra of benzil crystal.

32 CFR 700.202 - Mission of the Department of the Navy.

Code of Federal Regulations, 2010 CFR

2010-07-01

... of the Navy, shall be organized, trained, and equipped primarily for prompt and sustained combat... organized, trained, and equipped to provide fleet marine forces of combined arms, together with supporting... organized. (d) The Marine Corps shall develop, in coordination with the Army and the Air Force, those phases...

Sustainability Research Supporting Gulf of Mexico Ecosystem Restoration: EPA’s Office of Research and Development

EPA Science Inventory

The Gulf Ecosystem Restoration Task Force was formed by Executive Order, October 2010. The Task Force leads and coordinates research in support of ecosystem restoration planning and decision-making in the Gulf Coast region. In support of a comprehensive restoration strategy, re...

Important Competencies for Future Health and Wellness Professionals: An Investigation of Employer Desired Skills

ERIC Educational Resources Information Center

Becker, Craig; Loy, Marty

2004-01-01

This study was designed to investigate the validity of the professional competencies developed by the Association of Worksite Health Promotion (AWHP) Professional Standards Task Force. The Task Force identified a competency framework that included business skills, program coordination skills, and human resource skills with corresponding…

Quantitative Tester And Reconditioner For Hand And Arm

NASA Technical Reports Server (NTRS)

Engle, Gary; Bond, Malcolm; Naumann, Theodore

1993-01-01

Apparatus measures torques, forces, and motions of hand, wrist, forearm, elbow, and shoulder and aids in reconditioning muscles involved. Used to determine strengths and endurances of muscles, ranges of motion of joints, and reaction times. Provides quantitative data used to assess extent to which disuse, disease, or injury causes deterioration of muscles and of motor-coordination skills. Same apparatus serves as exercise machine to restore muscle performance by imposing electronically controlled, gradually increasing loads on muscles. Suitable for training and evaluating astronauts, field testing for workers' compensation claims, and physical therapy in hospitals. With aid of various attachments, system adapted to measure such special motions as pinching, rotation of wrist, and supination and pronation of the forearm. Attachments are gloves, wristlets, and sleeves.

A volume-of-fluid method for simulation of compressible axisymmetric multi-material flow

NASA Astrophysics Data System (ADS)

de Niem, D.; Kührt, E.; Motschmann, U.

2007-02-01

A two-dimensional Eulerian hydrodynamic method for the numerical simulation of inviscid compressible axisymmetric multi-material flow in external force fields for the situation of pure fluids separated by macroscopic interfaces is presented. The method combines an implicit Lagrangian step with an explicit Eulerian advection step. Individual materials obey separate energy equations, fulfill general equations of state, and may possess different temperatures. Material volume is tracked using a piecewise linear volume-of-fluid method. An overshoot-free logically simple and economic material advection algorithm for cylinder coordinates is derived, in an algebraic formulation. New aspects arising in the case of more than two materials such as the material ordering strategy during transport are presented. One- and two-dimensional numerical examples are given.

Charge transfer interactions and nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone: A vibrational approach

NASA Astrophysics Data System (ADS)

Ravikumar, C.; Joe, I. Hubert; Jayakumar, V. S.

2008-07-01

FT Raman and IR spectra of the crystallized nonlinear optic (NLO) molecule, benzaldehyde phenylhydrazone (BPH) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of BPH have been investigated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). From the optimized geometry, the decrease in C-N bond length indicates the electron delocalization over the region of the molecule. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through ≻Cdbnd N-N≺ skeleton.

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.

Unsteady steady-states: Central causes of unintentional force drift

PubMed Central

Ambike, Satyajit; Mattos, Daniela; Zatsiorsky, Vladimir M.; Latash, Mark L.

2016-01-01

We applied the theory of synergies to analyze the processes that lead to unintentional decline in isometric fingertip force when visual feedback of the produced force is removed. We tracked the changes in hypothetical control variables involved in single fingertip force production based on the equilibrium-point hypothesis, namely, the fingertip referent coordinate (RFT) and its apparent stiffness (CFT). The system's state is defined by a point in the {RFT; CFT} space. We tested the hypothesis that, after visual feedback removal, this point (1) moves along directions leading to drop in the output fingertip force, and (2) has even greater motion along directions that leaves the force unchanged. Subjects produced a prescribed fingertip force using visual feedback, and attempted to maintain this force for 15 s after the feedback was removed. We used the “inverse piano” apparatus to apply small and smooth positional perturbations to fingers at various times after visual feedback removal. The time courses of RFT and CFT showed that force drop was mostly due to a drift in RFT towards the actual fingertip position. Three analysis techniques, namely, hyperbolic regression, surrogate data analysis, and computation of motor-equivalent and non-motor-equivalent motions, suggested strong co-variation in RFT and CFT stabilizing the force magnitude. Finally, the changes in the two hypothetical control variables {RFT; CFT} relative to their average trends also displayed covariation. On the whole the findings suggest that unintentional force drop is associated with (a) a slow drift of the referent coordinate that pulls the system towards a low-energy state, and (b) a faster synergic motion of RFT and CFT that tends to stabilize the output fingertip force about the slowly-drifting equilibrium point. PMID:27540726

Unsteady steady-states: central causes of unintentional force drift.

PubMed

Ambike, Satyajit; Mattos, Daniela; Zatsiorsky, Vladimir M; Latash, Mark L

2016-12-01

We applied the theory of synergies to analyze the processes that lead to unintentional decline in isometric fingertip force when visual feedback of the produced force is removed. We tracked the changes in hypothetical control variables involved in single fingertip force production based on the equilibrium-point hypothesis, namely the fingertip referent coordinate (R FT ) and its apparent stiffness (C FT ). The system's state is defined by a point in the {R FT ; C FT } space. We tested the hypothesis that, after visual feedback removal, this point (1) moves along directions leading to drop in the output fingertip force, and (2) has even greater motion along directions that leaves the force unchanged. Subjects produced a prescribed fingertip force using visual feedback and attempted to maintain this force for 15 s after the feedback was removed. We used the "inverse piano" apparatus to apply small and smooth positional perturbations to fingers at various times after visual feedback removal. The time courses of R FT and C FT showed that force drop was mostly due to a drift in R FT toward the actual fingertip position. Three analysis techniques, namely hyperbolic regression, surrogate data analysis, and computation of motor-equivalent and non-motor-equivalent motions, suggested strong covariation in R FT and C FT stabilizing the force magnitude. Finally, the changes in the two hypothetical control variables {R FT ; C FT } relative to their average trends also displayed covariation. On the whole, the findings suggest that unintentional force drop is associated with (a) a slow drift of the referent coordinate that pulls the system toward a low-energy state and (b) a faster synergic motion of R FT and C FT that tends to stabilize the output fingertip force about the slowly drifting equilibrium point.

On position/force tracking control problem of cooperative robot manipulators using adaptive fuzzy backstepping approach.

PubMed

Baigzadehnoe, Barmak; Rahmani, Zahra; Khosravi, Alireza; Rezaie, Behrooz

2017-09-01

In this paper, the position and force tracking control problem of cooperative robot manipulator system handling a common rigid object with unknown dynamical models and unknown external disturbances is investigated. The universal approximation properties of fuzzy logic systems are employed to estimate the unknown system dynamics. On the other hand, by defining new state variables based on the integral and differential of position and orientation errors of the grasped object, the error system of coordinated robot manipulators is constructed. Subsequently by defining the appropriate change of coordinates and using the backstepping design strategy, an adaptive fuzzy backstepping position tracking control scheme is proposed for multi-robot manipulator systems. By utilizing the properties of internal forces, extra terms are also added to the control signals to consider the force tracking problem. Moreover, it is shown that the proposed adaptive fuzzy backstepping position/force control approach ensures all the signals of the closed loop system uniformly ultimately bounded and tracking errors of both positions and forces can converge to small desired values by proper selection of the design parameters. Finally, the theoretic achievements are tested on the two three-link planar robot manipulators cooperatively handling a common object to illustrate the effectiveness of the proposed approach. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Tension (re)builds: Biophysical mechanisms of embryonic wound repair.

PubMed

Zulueta-Coarasa, Teresa; Fernandez-Gonzalez, Rodrigo

2017-04-01

Embryonic tissues display an outstanding ability to rapidly repair wounds. Epithelia, in particular, serve as protective layers that line internal organs and form the skin. Thus, maintenance of epithelial integrity is of utmost importance for animal survival, particularly at embryonic stages, when an immune system has not yet fully developed. Rapid embryonic repair of epithelial tissues is conserved across species, and involves the collective migration of the cells around the wound. The migratory cell behaviours associated with wound repair require the generation and transmission of mechanical forces, not only for the cells to move, but also to coordinate their movements. Here, we review the forces involved in embryonic wound repair. We discuss how different force-generating structures are assembled at the molecular level, and the mechanisms that maintain the balance between force-generating structures as wounds close. Finally, we describe the mechanisms that cells use to coordinate the generation of mechanical forces around the wound. Collective cell movements and their misregulation have been associated with defective tissue repair, developmental abnormalities and cancer metastasis. Thus, we propose that understanding the role of mechanical forces during embryonic wound closure will be crucial to develop therapeutic interventions that promote or prevent collective cell movements under pathological conditions. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

PubMed

Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

2008-10-21

Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

Calculation of absolute protein-ligand binding free energy using distributed replica sampling

NASA Astrophysics Data System (ADS)

Rodinger, Tomas; Howell, P. Lynne; Pomès, Régis

2008-10-01

Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

Anticipatory planning and control of grasp positions and forces for dexterous two-digit manipulation.

PubMed

Fu, Qiushi; Zhang, Wei; Santello, Marco

2010-07-07

Dexterous object manipulation requires anticipatory control of digit positions and forces. Despite extensive studies on sensorimotor learning of digit forces, how humans learn to coordinate digit positions and forces has never been addressed. Furthermore, the functional role of anticipatory modulation of digit placement to object properties remains to be investigated. We addressed these questions by asking human subjects (12 females, 12 males) to grasp and lift an inverted T-shaped object using precision grip at constrained or self-chosen locations. The task requirement was to minimize object roll during lift. When digit position was not constrained, subjects could have implemented many equally valid digit position-force coordination patterns. However, choice of digit placement might also have resulted in large trial-to-trial variability of digit position, hence challenging the extent to which the CNS could have relied on sensorimotor memories for anticipatory control of digit forces. We hypothesized that subjects would modulate digit placement for optimal force distribution and digit forces as a function of variable digit positions. All subjects learned to minimize object roll within the first three trials, and the unconstrained device was associated with significantly smaller grip forces but larger variability of digit positions. Importantly, however, digit load force modulation compensated for position variability, thus ensuring consistent object roll minimization on each trial. This indicates that subjects learned object manipulation by integrating sensorimotor memories with sensory feedback about digit positions. These results are discussed in the context of motor equivalence and sensorimotor integration of grasp kinematics and kinetics.

Field test of coordinated ramp metering (CRM).

DOT National Transportation Integrated Search

2017-03-15

This project has focused on field implementation and testing of a Coordinated Ramp Metering (CRM) algorithm at California State Route 99 : Northbound corridor in Sacramento between Calvine Road and the SR50 interchange after 12th Ave. It is a 9 mile ...

A space-time tensor formulation for continuum mechanics in general curvilinear, moving, and deforming coordinate systems

NASA Technical Reports Server (NTRS)

Avis, L. M.

1976-01-01

Tensor methods are used to express the continuum equations of motion in general curvilinear, moving, and deforming coordinate systems. The space-time tensor formulation is applicable to situations in which, for example, the boundaries move and deform. Placing a coordinate surface on such a boundary simplifies the boundary condition treatment. The space-time tensor formulation is also applicable to coordinate systems with coordinate surfaces defined as surfaces of constant pressure, density, temperature, or any other scalar continuum field function. The vanishing of the function gradient components along the coordinate surfaces may simplify the set of governing equations. In numerical integration of the equations of motion, the freedom of motion of the coordinate surfaces provides a potential for enhanced resolution of the continuum field function. An example problem of an incompressible, inviscid fluid with a top free surface is considered, where the surfaces of constant pressure (including the top free surface) are coordinate surfaces.

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

Keep meaning in conversational coordination

PubMed Central

Cuffari, Elena C.

2014-01-01

Coordination is a widely employed term across recent quantitative and qualitative approaches to intersubjectivity, particularly approaches that give embodiment and enaction central explanatory roles. With a focus on linguistic and bodily coordination in conversational contexts, I review the operational meaning of coordination in recent empirical research and related theorizing of embodied intersubjectivity. This discussion articulates what must be involved in treating linguistic meaning as dynamic processes of coordination. The coordination approach presents languaging as a set of dynamic self-organizing processes and actions on multiple timescales and across multiple modalities that come about and work in certain domains (those jointly constructed in social, interactive, high-order sense-making). These processes go beyond meaning at the level that is available to first-person experience. I take one crucial consequence of this to be the ubiquitously moral nature of languaging with others. Languaging coordinates experience, among other levels of behavior and event. Ethical effort is called for by the automatic autonomy-influencing forces of languaging as coordination. PMID:25520693

Report of the Task Force for Improved Coordination of the DoD Science and Technology Program. Volume 2. Reports of the Working Groups. Working Group A: Strategic Planning. Working Group B: Program Coordination. Working Group C: Advocacy

DTIC Science & Technology

1988-08-01

OperabllY 19 Technolofy Area Summaries 20 Major Technology Thrws 21 Air Force S&T Investment Summary 25 Program Objectives 28 Glcazy 30 1. D-6 TH~E...8217lRI-TAC Advrane Plannzn Sy-i Mulima Radio AWAM3 IRP JSTARS fris MmAvne Anhn ABOCC 37=6 Comb !dftica~ S~ Surance Radar Ewm EAVZ SYNC Media . R~u... Social Sciences 5001 Eisenhower Avenue Alexandria VA 22333-5600 Col. Harry G. Dangerfield Telephone: (301) 663-7443 Executive Assistant to the PEO for

Quantum mechanics in noninertial reference frames: Relativistic accelerations and fictitious forces

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

Klink, W.H., E-mail: william-klink@uiowa.edu; Wickramasekara, S., E-mail: wickrama@grinnell.edu

2016-06-15

One-particle systems in relativistically accelerating reference frames can be associated with a class of unitary representations of the group of arbitrary coordinate transformations, an extension of the Wigner–Bargmann definition of particles as the physical realization of unitary irreducible representations of the Poincaré group. Representations of the group of arbitrary coordinate transformations become necessary to define unitary operators implementing relativistic acceleration transformations in quantum theory because, unlike in the Galilean case, the relativistic acceleration transformations do not themselves form a group. The momentum operators that follow from these representations show how the fictitious forces in noninertial reference frames are generated inmore » quantum theory.« less

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.

Telerehabilitation for Veterans with Combat Related TBI/PTSD

DTIC Science & Technology

2011-04-01

unnecessary sheering forces and edema. Some patients with TBI also have SCI that may result in pressure ulcers . 1.1 Conceptual Model The conceptual...appointments with specialists, medication management and compliance, counseling, education and monitoring outcomes. The ARNP coordinates care for TBI...coordination Drug therapy: Drugs are frequently used in the management common of complications of polytrauma such as TBI particularly for mood

Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field.

PubMed

Maisuradze, Gia G; Senet, Patrick; Czaplewski, Cezary; Liwo, Adam; Scheraga, Harold A

2010-04-08

Coarse-grained molecular dynamics simulations offer a dramatic extension of the time-scale of simulations compared to all-atom approaches. In this article, we describe the use of the physics-based united-residue (UNRES) force field, developed in our laboratory, in protein-structure simulations. We demonstrate that this force field offers about a 4000-times extension of the simulation time scale; this feature arises both from averaging out the fast-moving degrees of freedom and reduction of the cost of energy and force calculations compared to all-atom approaches with explicit solvent. With massively parallel computers, microsecond folding simulation times of proteins containing about 1000 residues can be obtained in days. A straightforward application of canonical UNRES/MD simulations, demonstrated with the example of the N-terminal part of the B-domain of staphylococcal protein A (PDB code: 1BDD, a three-alpha-helix bundle), discerns the folding mechanism and determines kinetic parameters by parallel simulations of several hundred or more trajectories. Use of generalized-ensemble techniques, of which the multiplexed replica exchange method proved to be the most effective, enables us to compute thermodynamics of folding and carry out fully physics-based prediction of protein structure, in which the predicted structure is determined as a mean over the most populated ensemble below the folding-transition temperature. By using principal component analysis of the UNRES folding trajectories of the formin-binding protein WW domain (PDB code: 1E0L; a three-stranded antiparallel beta-sheet) and 1BDD, we identified representative structures along the folding pathways and demonstrated that only a few (low-indexed) principal components can capture the main structural features of a protein-folding trajectory; the potentials of mean force calculated along these essential modes exhibit multiple minima, as opposed to those along the remaining modes that are unimodal. In addition, a comparison between the structures that are representative of the minima in the free-energy profile along the essential collective coordinates of protein folding (computed by principal component analysis) and the free-energy profile projected along the virtual-bond dihedral angles gamma of the backbone revealed the key residues involved in the transitions between the different basins of the folding free-energy profile, in agreement with existing experimental data for 1E0L .

Toroidal regularization of the guiding center Lagrangian

DOE PAGES

Burby, J. W.; Ellison, C. L.

2017-11-22

In the Lagrangian theory of guiding center motion, an effective magnetic field B* = B+ (m/e)v ∥∇ x b appears prominently in the equations of motion. Because the parallel component of this field can vanish, there is a range of parallel velocities where the Lagrangian guiding center equations of motion are either ill-defined or very badly behaved. Moreover, the velocity dependence of B* greatly complicates the identification of canonical variables and therefore the formulation of symplectic integrators for guiding center dynamics. Here, this letter introduces a simple coordinate transformation that alleviates both these problems simultaneously. In the new coordinates, themore » Liouville volume element is equal to the toroidal contravariant component of the magnetic field. Consequently, the large-velocity singularity is completely eliminated. Moreover, passing from the new coordinate system to canonical coordinates is extremely simple, even if the magnetic field is devoid of flux surfaces. We demonstrate the utility of this approach in regularizing the guiding center Lagrangian by presenting a new and stable one-step variational integrator for guiding centers moving in arbitrary time-dependent electromagnetic fields.« less

Toroidal regularization of the guiding center Lagrangian

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

Burby, J. W.; Ellison, C. L.

In the Lagrangian theory of guiding center motion, an effective magnetic field B* = B+ (m/e)v ∥∇ x b appears prominently in the equations of motion. Because the parallel component of this field can vanish, there is a range of parallel velocities where the Lagrangian guiding center equations of motion are either ill-defined or very badly behaved. Moreover, the velocity dependence of B* greatly complicates the identification of canonical variables and therefore the formulation of symplectic integrators for guiding center dynamics. Here, this letter introduces a simple coordinate transformation that alleviates both these problems simultaneously. In the new coordinates, themore » Liouville volume element is equal to the toroidal contravariant component of the magnetic field. Consequently, the large-velocity singularity is completely eliminated. Moreover, passing from the new coordinate system to canonical coordinates is extremely simple, even if the magnetic field is devoid of flux surfaces. We demonstrate the utility of this approach in regularizing the guiding center Lagrangian by presenting a new and stable one-step variational integrator for guiding centers moving in arbitrary time-dependent electromagnetic fields.« less

The United States Special Operations Command Civil Military Engagement Program - A Model for Military-Interagency Low Cost / Small Footprint Activities

DTIC Science & Technology

2014-05-02

Interagency Coordination Centers (JIACs), Interagency Task Forces ( IATFs ) are found within GCCs and subordinate military units in an attempt to bridge...Interagency Tasks Forces ( IATFs ) that exist at each Geographic Combatant Command (GCC). Rather, this chapter serves to highlight the Civil Military

Air Force Air Refueling for Naval Operations: History, Practice, and Recommendations

DTIC Science & Technology

1990-08-01

Air Force Air Refueling 0 ELECTE C4 N 910U for BU Naval Operations History, Practice, and Recommendations UtMON STA~IMENT X [ Apov.e ,opu,. Lt Col...as three hose reels provide redundancy over just one. 13. Be used in coordination with carriler -launched buddy tankers, there- by providing the

Object Representation in Infants' Coordination of Manipulative Force

ERIC Educational Resources Information Center

Mash, Clay

2007-01-01

This study examined infants' use of object knowledge for scaling the manipulative force of object-directed actions. Infants 9, 12, and 15 months of age were outfitted with motion-analysis sensors on their arms and then presented with stimulus objects to examine individually over a series of familiarization trials. Two stimulus objects were used in…

Application of Virtual World Technologies to Undersea Warfare Learning

DTIC Science & Technology

2009-08-20

Prescribed by ANSI Std Z39-18 Virtual World Technologies (VWTs) “Using Virtual Worlds To Shape the Future” by Dr. Susan U. Stucky, IBM Almaden Research...JUAN HSI US MIL ANDS AIR FORCE USS SKIPJACK11 Beavertail Lighthouse iTP TP ObsF ObsE Coordinated Military Presence NAVY AIR FORCE ARMYMARINES & OTHER

Defining College-Level Skills. Report of the Task Force on Definition of College-Level Skills.

ERIC Educational Resources Information Center

Minnesota Higher Education Coordinating Board, St. Paul.

Recommendations concerning the reading, writing, and mathematics skills that are needed by students entering degree programs in Minnesota postsecondary institutions are offered by a Minnesota Higher Education Coordinating Board task force. In addition to describing reading skills that students need for most college degree programs, conditions…

3 CFR 13540 - Executive Order 13540 of April 26, 2010. Interagency Task Force on Veterans Small Business...

Code of Federal Regulations, 2011 CFR

2011-01-01

... of America, including section 102 of title I of the Military Reservist and Veteran Small Business...) the General Services Administration; and (b) four representatives from a veterans' service or military... and military organizations in performing the duties of the Task Force; (b) coordinate administrative...

Assessing the California Transfer Function: The Transfer Rate and Its Measurement. Conclusions of the Data Needs Task Force.

ERIC Educational Resources Information Center

Intersegmental Coordinating Council, Sacramento, CA.

In the fall of 1989, the Intersegmental Coordinating Council organized the Data Needs Task Force (DNTF) to determine the feasibility of establishing a transfer rate definition. Specifically, the DNTF was charged with defining the information needed to strengthen intersegmental transfer programs, establishing common definitions (including…

NASTRAN supplemental documentation for modal forced vibration analysis of aerodynamically excited turbosystems

NASA Technical Reports Server (NTRS)

Elchuri, V.; Pamidi, P. R.

1985-01-01

This report is a supplemental NASTRAN document for a new capability to determine the vibratory response of turbosystems subjected to aerodynamic excitation. Supplements of NASTRAN Theoretical, User's, Programmer's, and Demonstration Manuals are included. Turbosystems such as advanced turbopropellers with highly swept blades, and axial-flow compressors and turbines can be analyzed using this capability, which has been developed and implemented in the April 1984 release of the general purpose finite element program NASTRAN. The dynamic response problem is addressed in terms of the normal modal coordinates of these tuned rotating cyclic structures. Both rigid and flexible hubs/disks are considered. Coriolis and centripetal accelerations, as well as differential stiffness effects are included. Generally nonuniform steady inflow fields and uniform flow fields arbitrarily inclined at small angles with respect to the axis of rotation of the turbosystem are considered as the sources of aerodynamic excitation. The spatial nonuniformities are considered to be small deviations from a principally uniform inflow. Subsonic relative inflows are addressed, with provision for linearly interpolating transonic airloads.

The influence of post-deposition annealing on the structure, morphology and luminescence properties of pulsed laser deposited La0.5Gd1.5SiO5 doped Dy3+ thin films

NASA Astrophysics Data System (ADS)

Ogugua, Simon N.; Swart, Hendrik C.; Ntwaeaborwa, Odireleng M.

2018-04-01

The influence of post-deposition annealing on the structure, particle morphology and photoluminescence properties of dysprosium (Dy3+) doped La0.5Gd1.5SiO5 thin films grown on Si(111) substrates at different substrate temperatures using pulsed laser deposition (PLD) technique were studied. The X-ray diffractometer results showed an improved crystallinity after post-annealing. The topography and morphology of the post-annealed films were studied using atomic force microscopy and field emission scanning electron microscopy respectively. The elemental composition in the surface region of the films were analyzed using energy dispersive X-ray spectroscopy. The photoluminescence studies showed an improved luminescent after post-annealing. The cathodoluminescence properties of the films are also reported. The CIE colour coordinates calculated from the photoluminescence and cathodoluminescence data suggest that the films can have potential application in white light emitting diode (LED) and field emission display (FED) applications.

Networks with fourfold connectivity in two dimensions.

PubMed

Tessier, Frédéric; Boal, David H; Discher, Dennis E

2003-01-01

The elastic properties of planar, C4-symmetric networks under stress and at nonzero temperature are determined by simulation and mean field approximations. Attached at fourfold coordinated junction vertices, the networks are self-avoiding in that their elements (or bonds) may not intersect each other. Two different models are considered for the potential energy of the elements: either Hooke's law springs or flexible tethers (square well potential). For certain ranges of stress and temperature, the properties of the networks are captured by one of several models: at large tensions, the networks behave like a uniform system of square plaquettes, while at large compressions or high temperatures, they display many characteristics of an ideal gas. Under less severe conditions, mean field models with more general shapes (parallelograms) reproduce many essential features of both networks. Lastly, the spring network expands without limit at a two-dimensional tension equal to the force constant of the spring; however, it does not appear to collapse under compression, except at zero temperature.

Is muscle coordination affected by loading condition in ballistic movements?

PubMed

Giroux, Caroline; Guilhem, Gaël; Couturier, Antoine; Chollet, Didier; Rabita, Giuseppe

2015-02-01

This study aimed to investigate the effect of loading on lower limb muscle coordination involved during ballistic squat jumps. Twenty athletes performed ballistic squat jumps on a force platform. Vertical force, velocity, power and electromyographic (EMG) activity of lower limb muscles were recorded during the push-off phase and compared between seven loading conditions (0-60% of the concentric-only maximal repetition). The increase in external load increased vertical force (from 1962 N to 2559 N; P=0.0001), while movement velocity decreased (from 2.5 to 1.6 ms(-1); P=0.0001). EMG activity of tibialis anterior first peaked at 5% of the push-off phase, followed by gluteus maximus (35%), vastus lateralis and soleus (45%), rectus femoris (55%), gastrocnemius lateralis (65%) and semitendinosus (75%). This sequence of activation (P=0.67) and the amplitude of muscle activity (P=0.41) of each muscle were not affected by loading condition. However, a main effect of muscle was observed on these parameters (peak value: P<0.001; peak occurrence: P=0.02) illustrating the specific role of each muscle during the push-off phase. Our findings suggest that muscle coordination is not influenced by external load during a ballistic squat jump. Copyright © 2014 Elsevier Ltd. All rights reserved.

On the correct representation of bending and axial deformation in the absolute nodal coordinate formulation with an elastic line approach

NASA Astrophysics Data System (ADS)

Gerstmayr, Johannes; Irschik, Hans

2008-12-01

In finite element methods that are based on position and slope coordinates, a representation of axial and bending deformation by means of an elastic line approach has become popular. Such beam and plate formulations based on the so-called absolute nodal coordinate formulation have not yet been verified sufficiently enough with respect to analytical results or classical nonlinear rod theories. Examining the existing planar absolute nodal coordinate element, which uses a curvature proportional bending strain expression, it turns out that the deformation does not fully agree with the solution of the geometrically exact theory and, even more serious, the normal force is incorrect. A correction based on the classical ideas of the extensible elastica and geometrically exact theories is applied and a consistent strain energy and bending moment relations are derived. The strain energy of the solid finite element formulation of the absolute nodal coordinate beam is based on the St. Venant-Kirchhoff material: therefore, the strain energy is derived for the latter case and compared to classical nonlinear rod theories. The error in the original absolute nodal coordinate formulation is documented by numerical examples. The numerical example of a large deformation cantilever beam shows that the normal force is incorrect when using the previous approach, while a perfect agreement between the absolute nodal coordinate formulation and the extensible elastica can be gained when applying the proposed modifications. The numerical examples show a very good agreement of reference analytical and numerical solutions with the solutions of the proposed beam formulation for the case of large deformation pre-curved static and dynamic problems, including buckling and eigenvalue analysis. The resulting beam formulation does not employ rotational degrees of freedom and therefore has advantages compared to classical beam elements regarding energy-momentum conservation.

Comparison of Flux-Surface Aligned Curvilinear Coordinate Systems and Neoclassical Magnetic Field Predictions

NASA Astrophysics Data System (ADS)

Collart, T. G.; Stacey, W. M.

2015-11-01

Several methods are presented for extending the traditional analytic ``circular'' representation of flux-surface aligned curvilinear coordinate systems to more accurately describe equilibrium plasma geometry and magnetic fields in DIII-D. The formalism originally presented by Miller is extended to include different poloidal variations in the upper and lower hemispheres. A coordinate system based on separate Fourier expansions of major radius and vertical position greatly improves accuracy in edge plasma structure representation. Scale factors and basis vectors for a system formed by expanding the circular model minor radius can be represented using linear combinations of Fourier basis functions. A general method for coordinate system orthogonalization is presented and applied to all curvilinear models. A formalism for the magnetic field structure in these curvilinear models is presented, and the resulting magnetic field predictions are compared against calculations performed in a Cartesian system using an experimentally based EFIT prediction for the Grad-Shafranov equilibrium. Supported by: US DOE under DE-FG02-00ER54538.

Haptic communication between humans is tuned by the hard or soft mechanics of interaction

PubMed Central

Usai, Francesco; Ganesh, Gowrishankar; Sanguineti, Vittorio; Burdet, Etienne

2018-01-01

To move a hard table together, humans may coordinate by following the dominant partner’s motion [1–4], but this strategy is unsuitable for a soft mattress where the perceived forces are small. How do partners readily coordinate in such differing interaction dynamics? To address this, we investigated how pairs tracked a target using flexion-extension of their wrists, which were coupled by a hard, medium or soft virtual elastic band. Tracking performance monotonically increased with a stiffer band for the worse partner, who had higher tracking error, at the cost of the skilled partner’s muscular effort. This suggests that the worse partner followed the skilled one’s lead, but simulations show that the results are better explained by a model where partners share movement goals through the forces, whilst the coupling dynamics determine the capacity of communicable information. This model elucidates the versatile mechanism by which humans can coordinate during both hard and soft physical interactions to ensure maximum performance with minimal effort. PMID:29565966

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants D(J) or Δ(J).

PubMed

Bittner, Dror M; Walker, Nicholas R; Legon, Anthony C

2016-02-21

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ (e) or ΔJ (e), the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ (e) or ΔJ (e) for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ (0) or ΔJ (0) for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ∼ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants DJ or ΔJ

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Walker, Nicholas R.; Legon, Anthony C.

2016-02-01

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ e or ΔJ e , the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ e or ΔJ e for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ 0 or ΔJ 0 for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ˜ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

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.

Sensitivity study of a dynamic thermodynamic sea ice model

NASA Astrophysics Data System (ADS)

Holland, David M.; Mysak, Lawrence A.; Manak, Davinder K.; Oberhuber, Josef M.

1993-02-01

A numerical simulation of the seasonal sea ice cover in the Arctic Ocean and the Greenland, Iceland, and Norwegian seas is presented. The sea ice model is extracted from Oberhuber's (1990) coupled sea ice-mixed layer-isopycnal general circulation model and is written in spherical coordinates. The advantage of such a model over previous sea ice models is that it can be easily coupled to either global atmospheric or ocean general circulation models written in spherical coordinates. In this model, the thermodynamics are a modification of that of Parkinson and Washington (1979), while the dynamics use the full Hibler (1979) viscous-plastic rheology. Monthly thermodynamic and dynamic forcing fields for the atmosphere and ocean are specified. The simulations of the seasonal cycle of ice thickness, compactness, and velocity, for a control set of parameters, compare favorably with the known seasonal characteristics of these fields. A sensitivity study of the control simulation of the seasonal sea ice cover is presented. The sensitivity runs are carried out under three different themes, namely, numerical conditions, parameter values, and physical processes. This last theme refers to experiments in which physical processes are either newly added or completely removed from the model. Approximately 80 sensitivity runs have been performed in which a change from the control run environment has been implemented. Comparisons have been made between the control run and a particular sensitivity run based on time series of the seasonal cycle of the domain-averaged ice thickness, compactness, areal coverage, and kinetic energy. In addition, spatially varying fields of ice thickness, compactness, velocity, and surface temperature for each season are presented for selected experiments. A brief description and discussion of the more interesting experiments are presented. The simulation of the seasonal cycle of Arctic sea ice cover is shown to be robust.

Transformation optics beyond the manipulation of light trajectories.

PubMed

Ginis, Vincent; Tassin, Philippe

2015-08-28

Since its inception in 2006, transformation optics has become an established tool to understand and design electromagnetic systems. It provides a geometrical perspective into the properties of light waves without the need for a ray approximation. Most studies have focused on modifying the trajectories of light rays, e.g. beam benders, lenses, invisibility cloaks, etc. In this contribution, we explore transformation optics beyond the manipulation of light trajectories. With a few well-chosen examples, we demonstrate that transformation optics can be used to manipulate electromagnetic fields up to an unprecedented level. In the first example, we introduce an electromagnetic cavity that allows for deep subwavelength confinement of light. The cavity is designed with transformation optics even though the concept of trajectory ceases to have any meaning in a structure as small as this cavity. In the second example, we show that the properties of Cherenkov light emitted in a transformation-optical material can be understood and modified from simple geometric considerations. Finally, we show that optical forces--a quadratic function of the fields--follow the rules of transformation optics too. By applying a folded coordinate transformation to a pair of waveguides, optical forces can be enhanced just as if the waveguides were closer together. With these examples, we open up an entirely new spectrum of devices that can be conceived using transformation optics. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Compensation for loads during arm movements using equilibrium-point control.

PubMed

Gribble, P L; Ostry, D J

2000-12-01

A significant problem in motor control is how information about movement error is used to modify control signals to achieve desired performance. A potential source of movement error and one that is readily controllable experimentally relates to limb dynamics and associated movement-dependent loads. In this paper, we have used a position control model to examine changes to control signals for arm movements in the context of movement-dependent loads. In the model, based on the equilibrium-point hypothesis, equilibrium shifts are adjusted directly in proportion to the positional error between desired and actual movements. The model is used to simulate multi-joint movements in the presence of both "internal" loads due to joint interaction torques, and externally applied loads resulting from velocity-dependent force fields. In both cases it is shown that the model can achieve close correspondence to empirical data using a simple linear adaptation procedure. An important feature of the model is that it achieves compensation for loads during movement without the need for either coordinate transformations between positional error and associated corrective forces, or inverse dynamics calculations.

Electroosmosis modulated biomechanical transport through asymmetric microfluidics channel

NASA Astrophysics Data System (ADS)

Jhorar, R.; Tripathi, D.; Bhatti, M. M.; Ellahi, R.

2018-05-01

This article addresses the electrokinetically modulated biomechanical transport through a two-dimensional asymmetric microchannel induced by peristaltic waves. Electrokinetic transport with peristaltic phenomena grabbed a significant attention due to its novel applications in engineering. Electrical fields also provide an excellent mode for regulating flows. The electrohydrodynamics problem is modified by means of Debye-Hückel linearization. Firstly, the governing flow problem is described by continuity and momentum equations in the presence of electrokinetic forces in Cartesian coordinates, then long wavelength and low/zero Reynolds ("neglecting the inertial forces") approximations are applied to modify the governing flow problem. The resulting differential equations are solved analytically in order to obtain exact solutions for velocity profile whereas the numerical integration is carried out to analyze the pumping characteristics. The physical behaviour of sundry parameters is discussed for velocity profile, pressure rise and volume flow rate. In particular, the behaviour of electro-osmotic parameter, phase difference, and Helmholtz-Smoluchowski velocity is examined and discussed. The trapping mechanism is also visualized by drawing streamlines against the governing parameters. The present study offers various interesting results that warrant further study on electrokinetic transport with peristalsis.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

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

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

Turbofan forced mixer lobe flow modeling. 2: Three-dimensional inviscid mixer analysis (FLOMIX)

NASA Technical Reports Server (NTRS)

Barber, T.

1988-01-01

A three-dimensional potential analysis (FLOMIX) was formulated and applied to the inviscid flow over a turbofan foced mixer. The method uses a small disturbance formulation to analytically uncouple the circumferential flow from the radial and axial flow problem, thereby reducing the analysis to the solution of a series of axisymmetric problems. These equations are discretized using a flux volume formulation along a Cartesian grid. The method extends earlier applications of the Cartesian method to complex cambered geometries. The effects of power addition are also included within the potential formulation. Good agreement is obtained with an alternate small disturbance analysis for a high penetration symmetric mixer in a planar duct. In addition, calculations showing pressure distributions and induced secondary vorticity fields are presented for practical trubofan mixer configurations, and where possible, comparison was made with available experimental data. A detailed description of the required data input and coordinate definition is presented along with a sample data set for a practical forced mixer configuration. A brief description of the program structure and subroutines is also provided.

Seeing visual word forms: spatial summation, eccentricity and spatial configuration.

PubMed

Kao, Chien-Hui; Chen, Chien-Chung

2012-06-01

We investigated observers' performance in detecting and discriminating visual word forms as a function of target size and retinal eccentricity. The contrast threshold of visual words was measured with a spatial two-alternative forced-choice paradigm and a PSI adaptive method. The observers were to indicate which of two sides contained a stimulus in the detection task, and which contained a real character (as opposed to a pseudo- or non-character) in the discrimination task. When the target size was sufficiently small, the detection threshold of a character decreased as its size increased, with a slope of -1/2 on log-log coordinates, up to a critical size at all eccentricities and for all stimulus types. The discrimination threshold decreased with target size with a slope of -1 up to a critical size that was dependent on stimulus type and eccentricity. Beyond that size, the threshold decreased with a slope of -1/2 on log-log coordinates before leveling out. The data was well fit by a spatial summation model that contains local receptive fields (RFs) and a summation across these filters within an attention window. Our result implies that detection is mediated by local RFs smaller than any tested stimuli and thus detection performance is dominated by summation across receptive fields. On the other hand, discrimination is dominated by a summation within a local RF in the fovea but a cross RF summation in the periphery. Copyright © 2012 Elsevier Ltd. All rights reserved.

FORCE2: A state-of-the-art two-phase code for hydrodynamic calculations

NASA Astrophysics Data System (ADS)

Ding, Jianmin; Lyczkowski, R. W.; Burge, S. W.

1993-02-01

A three-dimensional computer code for two-phase flow named FORCE2 has been developed by Babcock and Wilcox (B & W) in close collaboration with Argonne National Laboratory (ANL). FORCE2 is capable of both transient as well as steady-state simulations. This Cartesian coordinates computer program is a finite control volume, industrial grade and quality embodiment of the pilot-scale FLUFIX/MOD2 code and contains features such as three-dimensional blockages, volume and surface porosities to account for various obstructions in the flow field, and distributed resistance modeling to account for pressure drops caused by baffles, distributor plates and large tube banks. Recently computed results demonstrated the significance of and necessity for three-dimensional models of hydrodynamics and erosion. This paper describes the process whereby ANL's pilot-scale FLUFIX/MOD2 models and numerics were implemented into FORCE2. A description of the quality control to assess the accuracy of the new code and the validation using some of the measured data from Illinois Institute of Technology (UT) and the University of Illinois at Urbana-Champaign (UIUC) are given. It is envisioned that one day, FORCE2 with additional modules such as radiation heat transfer, combustion kinetics and multi-solids together with user-friendly pre- and post-processor software and tailored for massively parallel multiprocessor shared memory computational platforms will be used by industry and researchers to assist in reducing and/or eliminating the environmental and economic barriers which limit full consideration of coal, shale and biomass as energy sources, to retain energy security, and to remediate waste and ecological problems.

A generalised multiple-mass based method for the determination of the live mass of a force transducer

NASA Astrophysics Data System (ADS)

Montalvão, Diogo; Baker, Thomas; Ihracska, Balazs; Aulaqi, Muhammad

2017-01-01

Many applications in Experimental Modal Analysis (EMA) require that the sensors' masses are known. This is because the added mass from sensors will affect the structural mode shapes, and in particular its natural frequencies. EMA requires the measurement of the exciting forces at given coordinates, which is often made using piezoelectric force transducers. In such a case, the live mass of the force transducer, i.e. the mass as 'seen' by the structure in perpendicular directions must be measured somehow, so that compensation methods like mass cancelation can be performed. This however presents a problem on how to obtain an accurate measurement for the live mass. If the system is perfectly calibrated, then a reasonably accurate estimate can be made using a straightforward method available in most classical textbooks based on Newton's second law. However, this is often not the case (for example when the transducer's sensitivity changed over time, when it is unknown or when the connection influences the transmission of the force). In a self-calibrating iterative method, both the live mass and calibration factor are determined, but this paper shows that the problem may be ill-conditioned, producing misleading results if certain conditions are not met. Therefore, a more robust method is presented and discussed in this paper, reducing the ill-conditioning problems and the need to know the calibration factors beforehand. The three methods will be compared and discussed through numerical and experimental examples, showing that classical EMA still is a field of research that deserves the attention from scientists and engineers.

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...

The Battle of Sukchon-Sunchon: Defensive, Encircled Forces; Allied Forces: 187th Airborne, RCT. Enemy Forces: North Korean, 239th RGT, 20-25 October 1950

DTIC Science & Technology

1984-05-23

morale of the troops. 5 2. Leadership. The commander, executive officer, and fire support coordinator jumped from the first plane of the first serial. On...evening of 21 October 1950, from 2400 hours until 0400 hoursthe mortar platoon of the Support Company was forced to cease firing because of low...only one fatality, which was caused by enemy fire .7 5 The Medical Company immediately started collecting Medical bundles and caring for those injured in

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.

A reassessment and review of the Bam earthquake five years onward: what was done wrong?

PubMed

Motamedi, Mohammad Hosein Kalantar; Saghafinia, Masound; Bararani, Azadeh Hassani; Panahi, Farzad

2009-01-01

An earthquake measuring 6.6 on the Richter scale on 23 December 2003 devastated the city of Bam in southeastern Iran. During the response and recovery phases, considerable shortcomings were discovered. The dire situation in the affected area, a variety of urgently required interventions, and the large number of aid organizations involved brought about difficulties in management, coordination, and communication among authorities and aid organizations. This article highlights flaws in management in the various aspects of this disaster in order to assess what was done, and what should be done to overcome these shortcomings in future disasters. A retrospective review of the various aspects of management related to the Bam disaster was done via the assessment of files, multi-center studies, governmental data, and available literature from 2003-2008. A review of the available data relevant to search and rescue operations and short-term aid provision revealed flaws in different aspects of disaster management including personnel, the transfer of the injured, availability medical supplies, treatment planning, problems concerning the composition of treatment forces dispatched to the region, distribution of tasks among treatment workers, transferring of equipment, availability of facilities, and lack of coordination among the organizations responsible for the management of the disaster. Most of the aforementioned issues have been addressed. A comprehensive disaster management plan must not be limited only to the response phase, but rather must include: preparedness, recovery with optimal legislation and budgeting, improvement of healthcare facilities, and organized communication channels between the different governmental departments. This important issue has been addressed, and a disaster management organization under the supervision of the President has been established, developing a national search and rescue strategy and protocol for unified managerial organization, an alert system, an international disaster command system (under which search and rescue and emergency medical service teams can be deployed, increasing the efficacy and coordination of the arrival of foreign teams and the construction field hospitals), and developing a flowchart to coordinate international agencies and the domestic authorities in charge. Continuous education, training of the general population, conducting periodic exercise drills, and provision for prepared task force mobilization in disaster management all are important aspects of the management of disasters due to natural hazards.

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.

Force transmissibility versus displacement transmissibility

NASA Astrophysics Data System (ADS)

Lage, Y. E.; Neves, M. M.; Maia, N. M. M.; Tcherniak, D.

2014-10-01

It is well-known that when a single-degree-of-freedom (sdof) system is excited by a continuous motion of the foundation, the force transmissibility, relating the force transmitted to the foundation to the applied force, equals the displacement transmissibility. Recent developments in the generalization of the transmissibility to multiple-degree-of-freedom (mdof) systems have shown that similar simple and direct relations between both types of transmissibility do not appear naturally from the definitions, as happens in the sdof case. In this paper, the authors present their studies on the conditions under which it is possible to establish a relation between force transmissibility and displacement transmissibility for mdof systems. As far as the authors are aware, such a relation is not currently found in the literature, which is justified by being based on recent developments in the transmissibility concept for mdof systems. Indeed, it does not appear naturally, but the authors observed that the needed link is present when the displacement transmissibility is obtained between the same coordinates where the applied and reaction forces are considered in the force transmissibility case; this implies that the boundary conditions are not exactly the same and instead follow some rules. This work presents a formal derivation of the explicit relation between the force and displacement transmissibilities for mdof systems, and discusses its potential and limitations. The authors show that it is possible to obtain the displacement transmissibility from measured forces, and the force transmissibility from measured displacements, opening new perspectives, for example, in the identification of applied or transmitted forces. With this novel relation, it becomes possible, for example, to estimate the force transmissibility matrix with the structure off its supports, in free boundary conditions, and without measuring the forces. As far as force identification is concerned, this novel approach significantly decreases the computational effort when compared to conventional approaches, as it requires only local information of the sets of coordinates involved. Numerical simulations and experimental examples are presented and discussed, to illustrate the proposed developments.

Funding and Administrative Coordination of the Baja Field Studies Program at Glendale Community College during the Years 1974 to 1983: A Historical Investigation.

ERIC Educational Resources Information Center

Mercade, Jose A.

Glendale Community College's (GCC's) Baja Field Studies Program began in 1974 as a faculty-initiated overseas field program in marine biology and developed into a college-wide, interdisciplinary program offering different courses under the leadership of a program coordinator. As changes in funding and administration took place due to the altered…

Multi-finger synergies and the muscular apparatus of the hand.

PubMed

Cuadra, Cristian; Bartsch, Angelo; Tiemann, Paula; Reschechtko, Sasha; Latash, Mark L

2018-05-01

We explored whether the synergic control of the hand during multi-finger force production tasks depends on the hand muscles involved. Healthy subjects performed accurate force production tasks and targeted force pulses while pressing against loops positioned at the level of fingertips, middle phalanges, and proximal phalanges. This varied the involvement of the extrinsic and intrinsic finger flexors. The framework of the uncontrolled manifold (UCM) hypothesis was used to analyze the structure of inter-trial variance, motor equivalence, and anticipatory synergy adjustments prior to the force pulse in the spaces of finger forces and finger modes (hypothetical finger-specific control signals). Subjects showed larger maximal force magnitudes at the proximal site of force production. There were synergies stabilizing total force during steady-state phases across all three sites of force production; no differences were seen across the sites in indices of structure of variance, motor equivalence, or anticipatory synergy adjustments. Indices of variance, which did not affect the task (within the UCM), correlated with motor equivalent motion between the steady states prior to and after the force pulse; in contrast, variance affecting task performance did not correlate with non-motor equivalent motion. The observations are discussed within the framework of hierarchical control with referent coordinates for salient effectors at each level. The findings suggest that multi-finger synergies are defined at the level of abundant transformation between the low-dimensional hand level and higher dimensional finger level while being relatively immune to transformations between the finger level and muscle level. The results also support the scheme of control with two classes of neural variables that define referent coordinates and gains in back-coupling loops between hierarchical control levels.

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.

Modular Organization of Exploratory Force Development Under Isometric Conditions in the Human Arm.

PubMed

Roh, Jinsook; Lee, Sang Wook; Wilger, Kevin D

2018-01-31

Muscle coordination of isometric force production can be explained by a smaller number of modules. Variability in force output, however, is higher during exploratory/transient force development phases than force maintenance phase, and it is not clear whether the same modular structure underlies both phases. In this study, eight neurologically-intact adults isometrically performed target force matches in 54 directions at hands, and electromyographic (EMG) data from eight muscles were parsed into four sequential phases. Despite the varying degree of motor complexity across phases (significant between-phase differences in EMG-force correlation, angular errors, and between-force correlations), the number/composition of motor modules were found equivalent across phases, suggesting that the CNS systematically modulated activation of the same set of motor modules throughout sequential force development.

Analytical estimation on divergence and flutter vibrations of symmetrical three-phase induction stator via field-synchronous coordinates

NASA Astrophysics Data System (ADS)

Xia, Ying; Wang, Shiyu; Sun, Wenjia; Xiu, Jie

2017-01-01

The electromagnetically induced parametric vibration of the symmetrical three-phase induction stator is examined. While it can be analyzed by an approximate analytical or numerical method, more accurate and simple analytical method is desirable. This work proposes a new method based on the field-synchronous coordinates. A mechanical-electromagnetic coupling model is developed under this frame such that a time-invariant governing equation with gyroscopic term can be developed. With the general vibration theory, the eigenvalue is formulated; the transition curves between the stable and unstable regions, and response are all determined as closed-form expressions of basic mechanical-electromagnetic parameters. The dependence of these parameters on the instability behaviors is demonstrated. The results imply that the divergence and flutter instabilities can occur even for symmetrical motors with balanced, constant amplitude and sinusoidal voltage. To verify the analytical predictions, this work also builds up a time-variant model of the same system under the conventional inertial frame. The Floquét theory is employed to predict the parametric instability and the numerical integration is used to obtain the parametric response. The parametric instability and response are both well compared against those under the field-synchronous coordinates. The proposed field-synchronous coordinates allows a quick estimation on the electromagnetically induced vibration. The convenience offered by the body-fixed coordinates is discussed across various fields.

Prehension of Half-Full and Half-Empty Glasses: Time and History Effects on Multi-Digit Coordination

PubMed Central

Sun, Yao; Zatsiorsky, Vladimir M.; Latash, Mark L.

2011-01-01

We explored how digit forces and indices of digit coordination depend on the history of getting to a particular set of task parameters during static prehension tasks. The participants held in the right hand an instrumented handle with a light-weight container attached on top of the handle. At the beginning of each trial, the container could be empty, filled to the half with water (0.4 l) or filled to the top (0.8 l). The water was pumped in/out of the container at a constant, slow rate over 10 s. At the end of each trial, the participants always held a half-filled container that has just been filled (Empty-Half), emptied (Full-Half), or stayed half-filled throughout the trial (Half-Only). Indices of co-variation (synergy indices) of elemental variables (forces and moments of force produced by individual digits) stabilizing such performance variables as total normal force, total tangetial force, and total moment of force were computed at two levels of an assumed control hierarchy. At the upper level, the task is shared between the thumb and virtual finger (an imagined digit with the mechanical action equal to that of the four fingers), while at the lower level, action of the virtual finger is shared among the actual four fingers. Filling or emptying the container led to a drop in the safety margin (proportion of grip force over the slipping threshold) below the values observed in the Half-Only condition. Synergy indices at both levels of the hierarchy showed changes over the Full-Half and Empty-Half condition. These changes could be monotonic (typical of moment of force and normal force) or non-monotonic (typical of tangential force). For both normal and tangential forces, higher synergy indices at the higher level of the hierarchy corresponded to lower indices at the lower level. Significant differences in synergy indices across conditions were seen at the final steady-state showing that digit coordination during steady holding an object is history dependent. The observations support an earlier hypothesis on a trade-off between synergies at the two levels of a hierarchy. They also suggest that, when a change in task parameters is expected, the neural strategy may involve producing less stable (easier to change) actions. The results suggest that synergy indices may be highly sensitive to changes in a task variable and that effects of such changes persist after the changes are over. PMID:21331525

U. S. GODAE: Global Ocean Prediction with the HYbrid Coordinate Ocean Model

DTIC Science & Technology

2009-01-01

2008). There are three major contributors to the strength of the Gulf Stream, (1) the wind forcing, (2) the Atlantic meridional overturning ...Smith, 2007. Resolution convergence and sensitivity studies with North Atlantic circulation models. Part I. The western boundary current system...σ-z coordinates, and (3) a baroclinic version of ADvanced CIRCulation (ADCIRC), the latter an unstructured grid model for baroclinic coastal

Is the Unfolding of the Group Discussion Off-Pattern? Improving Coordination Support in Educational Forums Using Mobile Devices

ERIC Educational Resources Information Center

Gerosa, Marco Aurelio; Filippo, Denise; Pimentel, Mariano; Fuks, Hugo; Lucena, Carlos J. P.

2010-01-01

A forum is a valuable tool to foster reflection in an in-depth discussion; however, it forces the course mediator to continually pay close attention in order to coordinate learners' activities. Moreover, monitoring a forum is time consuming given that it is impossible to know in advance when new messages are going to be posted. Additionally, a…

Assessment of DoD Wounded Warrior Matters -- Camp Lejeune

DTIC Science & Technology

2012-03-30

steadfast to serve the total Wounded, Ill and Injured ( WII ) force: active duty, reserve, retired, and veteran Marines.” Wounded Warrior...to a Physical Evaluation Board . 16 During our site visit, we observed a 9-Block meeting, which was chaired by the WWBn-East Executive...Support Coordinator Medical Case Managers (Naval Hospital) Recovery Care Coordinators Medical Board Clerk The Medical Case Management Advisor

A Simulation Study of the Overdetermined Geodetic Boundary Value Problem Using Collocation

DTIC Science & Technology

1989-03-01

9 APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED GEOPHYSICS LABORATORY AIR FORCE SYSTEMS COMMAND UNITED STATES AIR FORCE HANSCOM AIR FORCE BASE...linearized integral equation is obtained through an infinite system of integral equations which is solved step by step by means of Stokes’ function. The...computed. Since 9 and W = W(9) 4 are known on the boundary, then the boundary is known in the new coordinate system . The serious disadvantage of this

A Women-Only Comparison of the U.S. Air Force Fitness Test and the Marine Combat Fitness Test

DTIC Science & Technology

2012-03-01

Air Force established the Fitness Assessment Cell to conduct fitness assessments for all Air Force members and to encourage standardization in...objective. “The MCFT was specifically designed to evaluate strength, stamina , agility and coordination as well as overall anaerobic capacity” (Department...1308.1, “Service members must possess stamina and strength to perform, successfully, any mission,” and that “…each service develops a quality 78

Sample positioning in microgravity

NASA Technical Reports Server (NTRS)

Sridharan, Govind (Inventor)

1991-01-01

Repulsion forces arising from laser beams are provided to produce mild positioning forces on a sample in microgravity vacuum environments. The system of the preferred embodiment positions samples using a plurality of pulsed lasers providing opposing repulsion forces. The lasers are positioned around the periphery of a confinement area and expanded to create a confinement zone. The grouped laser configuration, in coordination with position sensing devices, creates a feedback servo whereby stable position control of a sample within microgravity environment can be achieved.

Sample positioning in microgravity

NASA Technical Reports Server (NTRS)

Sridharan, Govind (Inventor)

1993-01-01

Repulsion forces arising from laser beams are provided to produce mild positioning forces on a sample in microgravity vacuum environments. The system of the preferred embodiment positions samples using a plurality of pulsed lasers providing opposing repulsion forces. The lasers are positioned around the periphery of a confinement area and expanded to create a confinement zone. The grouped laser configuration, in coordination with position sensing devices, creates a feedback servo whereby stable position control of a sample within microgravity environment can be achieved.

Determination of Ammunition Training Rates for Marine Forces Study. Volume 2.

DTIC Science & Technology

1983-09-17

ARD-fl44 430 DETERMINATION OF AMMUNITION TRAINING RATES FOR MARINE i/n FORCES STUDY VOLUME 2(U) MARINE CORPS DEVELOPMENT AND EDUCATION COMMAND... STUDY - VOL II LIEUTENANT COLONEL R. J. YEOMAN C) DEPUTY CHIEF OF STAFF FOR DEVELOPMENTAL COORDINATION MY) DEVELOPMENT CENTER ’ MARINE CORPS...MARINE FORCES STUDY , DECISION S. PERFORMING ORG. REPORT NUMBER MEMORANDUM 7. AUTHOR(#) S. CONTR 4T9M GRANT NUMUER(s) M 00027- -G-0 060 LtCol R. J

Thermal field theory and generalized light front quantization

NASA Astrophysics Data System (ADS)

Weldon, H. Arthur

2003-04-01

The dependence of thermal field theory on the surface of quantization and on the velocity of the heat bath is investigated by working in general coordinates that are arbitrary linear combinations of the Minkowski coordinates. In the general coordinates the metric tensor gμν¯ is nondiagonal. The Kubo-Martin-Schwinger condition requires periodicity in thermal correlation functions when the temporal variable changes by an amount -i/(T(g00¯)). Light-front quantization fails since g00¯=0; however, various related quantizations are possible.

Sensor Prototype to Evaluate the Contact Force in Measuring with Coordinate Measuring Arms

PubMed Central

Cuesta, Eduardo; Telenti, Alejandro; Patiño, Hector; González-Madruga, Daniel; Martínez-Pellitero, Susana

2015-01-01

This paper describes the design, development and evaluation tests of an integrated force sensor prototype for portable Coordinate Measuring Arms (CMAs or AACMMs). The development is based on the use of strain gauges located on the surface of the CMAs’ hard probe. The strain gauges as well as their cables and connectors have been protected with a custom case, made by Additive Manufacturing techniques (Polyjet 3D). The same method has been selected to manufacture an ergonomic handle that includes trigger mechanics and the electronic components required for synchronizing the trigger signal when probing occurs. The paper also describes the monitoring software that reads the signals in real time, the calibration procedure of the prototype and the validation tests oriented towards increasing knowledge of the forces employed in manual probing. Several experiments read and record the force in real time comparing different ways of probing (discontinuous and continuous contact) and measuring different types of geometric features, from single planes to exterior cylinders, cones, or spheres, through interior features. The probing force is separated into two components allowing the influence of these strategies in probe deformation to be known. The final goal of this research is to improve the probing technique, for example by using an operator training programme, allowing extra-force peaks and bad contacts to be minimized or just to avoid bad measurements. PMID:26057038

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

Improvement in operational characteristics of KEPCO’s line-commutation-type superconducting hybrid fault current limiter

NASA Astrophysics Data System (ADS)

Yim, S.-W.; Park, B.-C.; Jeong, Y.-T.; Kim, Y.-J.; Yang, S.-E.; Kim, W.-S.; Kim, H.-R.; Du, H.-I.

2013-01-01

A 22.9 kV class hybrid fault current limiter (FCL) developed by Korea Electric Power Corporation and LS Industrial Systems in 2006 operates using the line commutation mechanism and begins to limit the fault current after the first half-cycle. The first peak of the fault current is available for protective coordination in the power system. However, it also produces a large electromagnetic force and imposes a huge stress on power facilities such as the main transformer and gas-insulated switchgear. In this study, we improved the operational characteristics of the hybrid FCL in order to reduce the first peak of the fault current. While maintaining the structure of the hybrid FCL system, we developed a superconducting module that detects and limits the fault current during the first half-cycle. To maintain the protective coordination capacity, the hybrid FCL was designed to reduce the first peak value of the fault current by up to approximately 30%. The superconducting module was also designed to produce a minimum AC loss, generating a small, uniform magnetic field distribution during normal operation. Performance tests confirmed that when applied to the hybrid FCL, the superconducting module showed successful current limiting operation without any damage.

Insights on Li-TFSI diffusion in polyethylene oxide for battery applications

NASA Astrophysics Data System (ADS)

Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris; Robert Bosch LLC Collaboration

Improving the energy density, safety and efficiency of lithium-ion (Li-ion) batteries is crucial for the future of energy storage and applications such as electric cars. A key step in the research of next-generation solid polymeric electrolyte materials is understanding the diffusion mechanism of Li-ion in polyethylene oxide (PEO) in order to guide the design of electrolytes materials with high Li-ion diffusion while, ideally, suppress counter-anion movement. In this work we use computer simulations to investigate this long-standing problem at a fundamental level. The system under study has Li-TFSI concentration and PEO chain length that are representative of practical application specifications; the interactions of the molecular model are described via the PCFF+ all-atom force-field. Validation of the model is performed by comparing trends against experiments for diffusivity and conductivity as a function of salt concentration. The analysis of Li-TFSI molecular dynamics trajectories reveals that 1. for high Li-TFSI concentration a significant fraction of Li-ion is coordinated by only TFSI and consistently move less than PEO-coordinated Li-ion, 2. PEO chain motion is key in enabling Li-ion movement. Robert Bosch LLC.

Horizons versus singularities in spherically symmetric space-times

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

Bronnikov, K. A.; Elizalde, E.; Odintsov, S. D.

We discuss different kinds of Killing horizons possible in static, spherically symmetric configurations and recently classified as 'usual', 'naked', and 'truly naked' ones depending on the near-horizon behavior of transverse tidal forces acting on an extended body. We obtain the necessary conditions for the metric to be extensible beyond a horizon in terms of an arbitrary radial coordinate and show that all truly naked horizons, as well as many of those previously characterized as naked and even usual ones, do not admit an extension and therefore must be considered as singularities. Some examples are given, showing which kinds of mattermore » are able to create specific space-times with different kinds of horizons, including truly naked ones. Among them are fluids with negative pressure and scalar fields with a particular behavior of the potential. We also discuss horizons and singularities in Kantowski-Sachs spherically symmetric cosmologies and present horizon regularity conditions in terms of an arbitrary time coordinate and proper (synchronous) time. It turns out that horizons of orders 2 and higher occur in infinite proper times in the past or future, but one-way communication with regions beyond such horizons is still possible.« less

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

2013-01-01

In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

A wind comparison study using an ocean general circulation model for the 1997-1998 El Niño

NASA Astrophysics Data System (ADS)

Hackert, Eric C.; Busalacchi, Antonio J.; Murtugudde, Ragu

2001-02-01

Predictions of the 1997-1998 El Niño exhibited a wide range of forecast skill that were dependent, in part, on the wind-driven initial conditions for the ocean. In this study the results of a reduced gravity, primitive equation, sigma coordinate ocean general circulation model are compared and contrasted when forced by several different wind products for the 1997-1998 El Niño/La Niña. The different wind products include atmospheric model winds, satellite wind products, and a subjective analysis of ship and in situ winds. The model results are verified against fields of observed sea level anomalies from TOPEX/Poseidon data, sea surface temperature analyses, and subsurface temperature from the Tropical Atmosphere-Ocean buoy array. Depending on which validation data type one chooses, different wind products provide the best forcing fields for simulating the observed signal. In general, the model results forced by satellite winds provide the best simulations of the spatial and temporal signal of the observed sea level. This is due to the accuracy of the meridional gradient of the zonal wind stress component that these products provide. Differences in wind forcing also affect subsurface dynamics and thermodynamics. For example, the wind products with the weakest magnitude best reproduce the sea surface temperature (SST) signal in the eastern Pacific. For these products the mixed layer is shallower, and the thermocline is closer to the surface. For such simulations the subsurface thermocline variability influences the variation in SST more than in reality. The products with the greatest wind magnitude have a strong cold bias of >1.5°C in the eastern Pacific because of increased mixing. The satellite winds along with the analysis winds correctly reproduce the depth of the thermocline and the general subsurface temperature structure.

Robustness of muscle synergies underlying three-dimensional force generation at the hand in healthy humans

PubMed Central

Rymer, William Z.; Beer, Randall F.

2012-01-01

Previous studies using advanced matrix factorization techniques have shown that the coordination of human voluntary limb movements may be accomplished using combinations of a small number of intermuscular coordination patterns, or muscle synergies. However, the potential use of muscle synergies for isometric force generation has been evaluated mostly using correlational methods. The results of such studies suggest that fixed relationships between the activations of pairs of muscles are relatively rare. There is also emerging evidence that the nervous system uses independent strategies to control movement and force generation, which suggests that one cannot conclude a priori that isometric force generation is accomplished by combining muscle synergies, as shown in movement control. In this study, we used non-negative matrix factorization to evaluate the ability of a few muscle synergies to reconstruct the activation patterns of human arm muscles underlying the generation of three-dimensional (3-D) isometric forces at the hand. Surface electromyographic (EMG) data were recorded from eight key elbow and shoulder muscles during 3-D force target-matching protocols performed across a range of load levels and hand positions. Four synergies were sufficient to explain, on average, 95% of the variance in EMG datasets. Furthermore, we found that muscle synergy composition was conserved across biomechanical task conditions, experimental protocols, and subjects. Our findings are consistent with the view that the nervous system can generate isometric forces by assembling a combination of a small number of muscle synergies, differentially weighted according to task constraints. PMID:22279190

Applications of Differential Operators in Geodetic Coordinates

NASA Astrophysics Data System (ADS)

Hallam, K. A. T.; Oliveira, V. C., Jr.

2016-12-01

The definition of coordinate systems and frames is an essential step to even start a problem in physical geodesy and geophysics. The commonly used coordinate systems when dealing with problems on (or close to) the surface of the Earth are the geocentric Cartesian coordinates, geocentric spherical coordinates and geodetic coordinates. Transformations between Cartesian and spherical coordinates are widely known and used for several problems. More complex, but not less important, are the transformations between Cartesian and geodetic coordinates. Although most of them utilize an ellipsoidal frame in which the three coordinates are geodetic longitude (λ), geodetic latitude (φ) and the scale factor (u), the latter being a combination of X and Y, not the geometric height (h), the data sets measured on (or close to) the surface of the Earth are given in geodetic coordinates which are usually transformed into Cartesian or spherical coordinates for mathematical developments. It would be useful, however, to preclude coordinate transformations for the subsequent operations. Thus, we derived expressions for the gradient and Laplacian operators in geodetic coordinates in order to make further use on mathematical developments. Results obtained analitically and from numerical simulations validate our expressions. We applied our operators to derive the gravitational field produced by a point mass and used it for representing the regional gravity field in geodetic coordinates. The results obtained with the numerical simulations show that our approach is potentially useful in solving a wide range of problems in physical geodesy and geophysics.

The Relationship Between Sports Participation and Managerial Behavior: An Exploratory Study

DTIC Science & Technology

1986-09-01

Response ...... .......................... 44 Analysis ........................................ 45 T-Test Decision Criteria ................. 45...magnitude and the limited availability of Air Force resources managed by its officer corp. Air Force officers are charged with the responsibility and S...successful organization, the SPO requires careful definition of authority and responsibility as well as strenuous efforts toward coordination, teamwork and

75 FR 51287 - Agreements in Force as of December 31, 2009, Between the American Institute in Taiwan and the...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-19

... concerning the change in the name of the Coordination Council for North American Affairs (CCNAA) to the... Taipei American School, with annex. Signed at Taipei February 3, 1983. Entered into force February 3... implementation of the 1969 international convention on tonnage measurement. Effected by exchange of letters at...

Projectile Motion with a Drag Force: Were the Medievals Right After All?

ERIC Educational Resources Information Center

La Rocca, Paola; Riggi, Francesco

2009-01-01

An educational and historical study of the projectile motion with drag forces dependent on speed shows, by simple results, that trajectories quite similar to those depicted before the Galilean era may be obtained with a realistic choice of quantities involved. Numerical simulations of the trajectory in space and velocity coordinates help us to…

Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs)

DOE PAGES

Cundari, Thomas R.; Jacobs, Brian P.; MacMillan, Samantha N.; ...

2018-01-01

Calculations show that dispersion forces in four-coordinate (Me 2 IPr)Fe(NAd)(1-nor) 2 ( 2b ) contribute to greater D(FeR) and subtly slow its migratory insertion relative to the neopentyl analogue.

Computer Solution of the Two-Dimensional Tether Ball: Problem to Illustrate Newton's Second Law.

ERIC Educational Resources Information Center

Zimmerman, W. Bruce

Force diagrams involving angular velocity, linear velocity, centripetal force, work, and kinetic energy are given with related equations of motion expressed in polar coordinates. The computer is used to solve differential equations, thus reducing the mathematical requirements of the students. An experiment is conducted using an air table to check…

Dispersion forces play a role in (Me 2 IPr)Fe(NAd)R 2 (Ad = adamantyl; R = neo Pe, 1-nor) insertions and Fe–R bond dissociation enthalpies (BDEs)

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

Cundari, Thomas R.; Jacobs, Brian P.; MacMillan, Samantha N.

Calculations show that dispersion forces in four-coordinate (Me 2 IPr)Fe(NAd)(1-nor) 2 ( 2b ) contribute to greater D(FeR) and subtly slow its migratory insertion relative to the neopentyl analogue.

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…

A Powerful Friendship: Theodore von Karman and Hugh L. Dryden

NASA Technical Reports Server (NTRS)

Gorn, Michael

2003-01-01

During their long personal friendship and professional association, Theodore von Karman (1882-1963) and Hugh L. Dryden (1898-1965) exercised a pivotal if somewhat elusive influence over American aeronautics and spaceflight. Both decisive figures in organizing scientists and engineers at home and abroad, both men of undisputed eminence in their technical fields, their range of contacts in government, academia, the armed forces, industry, and professional societies spanned the globe to an extent unparalleled then as now. Moreover, because they coordinated their activities closely, their combined influence far exceeded the sum of each one s individual contributions. This paper illustrates their personal origins as well as the foundations of their friendship, how their relationship became a professional alliance, and their joint impact on the world of aeronautics and astronautics during the twentieth century.