WorldWideScience

Sample records for current force fields

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

    Science.gov (United States)

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

    2016-08-01

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

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

    Science.gov (United States)

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

    2017-01-01

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

  3. Magnetic Field Equivalent Current Analysis-Based Radial Force Control for Bearingless Permanent Magnet Synchronous Motors

    Directory of Open Access Journals (Sweden)

    Huangqiu Zhu

    2015-05-01

    Full Text Available Bearingless permanent magnet synchronous motors (BPMSMs, with all advantages of permanent magnet motors (PMSMs and magnetic bearings, have become an important research direction in the bearingless motor field. To realize a stable suspension for the BPMSM, accurate decoupling control between the electromagnetic torque and radial suspension force is indispensable. In this paper, a concise and reliable analysis method based on a magnetic field equivalent current is presented. By this analysis method, the operation principle is analyzed theoretically, and the necessary conditions to produce a stable radial suspension force are confirmed. In addition, mathematical models of the torque and radial suspension force are established which is verified by the finite element analysis (FEA software ANSYS. Finally, an experimental prototype of a 2-4 poles surface-mounted BPMSM is tested with the customized control strategy. The simulation and experimental results have shown that the motor has good rotation and suspension performance, and validated the accuracy of the proposed analysis method and the feasibility of the control strategy.

  4. Are current atomistic force fields accurate enough to study proteins in crowded environments?

    Directory of Open Access Journals (Sweden)

    Drazen Petrov

    2014-05-01

    Full Text Available The high concentration of macromolecules in the crowded cellular interior influences different thermodynamic and kinetic properties of proteins, including their structural stabilities, intermolecular binding affinities and enzymatic rates. Moreover, various structural biology methods, such as NMR or different spectroscopies, typically involve samples with relatively high protein concentration. Due to large sampling requirements, however, the accuracy of classical molecular dynamics (MD simulations in capturing protein behavior at high concentration still remains largely untested. Here, we use explicit-solvent MD simulations and a total of 6.4 µs of simulated time to study wild-type (folded and oxidatively damaged (unfolded forms of villin headpiece at 6 mM and 9.2 mM protein concentration. We first perform an exhaustive set of simulations with multiple protein molecules in the simulation box using GROMOS 45a3 and 54a7 force fields together with different types of electrostatics treatment and solution ionic strengths. Surprisingly, the two villin headpiece variants exhibit similar aggregation behavior, despite the fact that their estimated aggregation propensities markedly differ. Importantly, regardless of the simulation protocol applied, wild-type villin headpiece consistently aggregates even under conditions at which it is experimentally known to be soluble. We demonstrate that aggregation is accompanied by a large decrease in the total potential energy, with not only hydrophobic, but also polar residues and backbone contributing substantially. The same effect is directly observed for two other major atomistic force fields (AMBER99SB-ILDN and CHARMM22-CMAP as well as indirectly shown for additional two (AMBER94, OPLS-AAL, and is possibly due to a general overestimation of the potential energy of protein-protein interactions at the expense of water-water and water-protein interactions. Overall, our results suggest that current MD force fields

  5. Current helicity and electromotive force of magnetoconvection influenced by helical background fields

    CERN Document Server

    Ruediger, Guenther

    2016-01-01

    Motivated by the empirical finding that the known hemispheric rules for the current helicity at the solar surface are not strict, the excitation of small-scale current helicity by the influence of a large-scale helical magnetic background fields on nonrotating magnetoconvection is demonstrated. It is shown within a quasilinear analytic theory of driven turbulence and by nonlinear simulations of magnetoconvection that the resulting small-scale current helicity has the same sign as the large-scale current helicity while the ratio of both pseudo-scalars is of the order of the magnetic Reynolds number of the convection. The same models do not provide finite values of the small-scale kinetic helicity. On the other hand, a turbulence-induced electromotive force is produced including the diamagnetic pumping term as well as the eddy diffusivity but no alpha effect. It is thus argued that the relations by Pouquet & Patterson (1978) and Keinigs (1983) for the simultaneous existence of small-scale current helicity a...

  6. Role of external magnetic field and current closure in the force balance mechanism of a magnetically stabilized plasma torch

    Science.gov (United States)

    G, Ravi; Goyal, Vidhi

    2012-10-01

    Experimental investigations on the role of applied external magnetic field and return current closure in the force balance mechanism of a plasma torch are reported. The plasma torch is of low power and has wall, gas and magnetic stabilization mechanisms incorporated in it. Gas flow is divided into two parts: axial-central and peripheral-shroud, applied magnetic field is axial and return current is co-axial. Results indicate that application of large external magnetic field gives rise to not only J x B force but also, coupled with gas flow, to a new drag-cum-centrifugal force that acts on the plasma arc root and column. The magnetic field also plays a role in the return current closure dynamics and thus in the overall force balance mechanism. This in turn affects the electro-thermal efficiency of the plasma torch. Detailed experimental results, analytical calculations and physical model representing the processes will be presented and discussed.

  7. Effect of nonlinear wave-current interaction on flow fields and hydrodynamic forces

    Institute of Scientific and Technical Information of China (English)

    王涛; 李家春

    1997-01-01

    A fifth-order theory for solving the problem of interaction between Stokes waves and exponential profile currents is proposed. The calculated flow fields are compared with measurements. Then the errors caused by the linear superposition method and approximate theory are discussed. It is found that the total wave-current field consists of pure wave, pure current and interaction components. The shear current not only directly changes the flow field, but also indirectly does so by changing the wave parameters due to wave-current interaction. The present theory can predict the wave kinematics on shear currents satisfactorily. The linear superposition method may give rise to more than 40% loading error in extreme conditions. When the apparent wave period is used and the Wheeler stretching method is adopted to extrapolate the current, application of the approximate theory is the best.

  8. Influence of Complete Coriolis Force on the Dispersion Relation of Ocean Internal-wave in a Background Currents Field

    Directory of Open Access Journals (Sweden)

    Liu Yongjun

    2015-01-01

    Full Text Available In this thesis, the influence of complete Coriolis force (the model includes both the vertical and horizontal components of Coriolis force on the dispersion relation of ocean internal-wave under background currents field are studied, it is important to the study of ocean internal waves in density-stratified ocean. We start from the control equation of sea water movement in the background of the non-traditional approximation, and the vertical velocity solution is derived where buoyancy frequency N(z gradually varies with the ocean depth z. The results show that the influence of complete Coriolis force on the dispersion relation of ocean internal-wave under background currents field is obvious, and these results provide strong evidence for the understanding of dynamic process of density stratified ocean internal waves.

  9. Polarizable force fields.

    Science.gov (United States)

    Antila, Hanne S; Salonen, Emppu

    2013-01-01

    This chapter provides an overview of the most common methods for including an explicit description of electronic polarization in molecular mechanics force fields: the induced point dipole, shell, and fluctuating charge models. The importance of including polarization effects in biomolecular simulations is discussed, and some of the most important achievements in the development of polarizable biomolecular force fields to date are highlighted.

  10. The mean electro-motive force, current- and cross-helicity under the influence of rotation, magnetic field and shear

    CERN Document Server

    Pipin, V V

    2006-01-01

    The expressions for the mean electromotive force (MEMF) is derived for the case of the stratified magnetohydrodynamical turbulence that is subjected to the influence of rotation, large-scale magnetic field (LSMF) and shear. The derivations were made in the framework of mean-field magnetohydrodynamics. The effect of turbulent flows and fluctuating magnetic fields on the evolution of the large-scale fields is computed within the so-called "minimal tau-approximation" (MTA). The influence of the large-scale fields such as rotation, LSMF and uniform shear (differential rotation) on the different parts of the MEMF (such as $\\alpha$ - effect, turbulent diffusion, turbulent transport and etc.) is explicitly defined via factors describing the efficiency of rotational and LSMF's influence on the turbulent flows. Whenever it possible we make comparison with results obtained earlier within the second order correlation approximation (SOCA). In computing the mean electro-motive force we take into account the influence of t...

  11. Influence of Critical Current Density on Guidance Force Decay of HTS Bulk Exposed to AC Magnetic Field Perturbation in a Maglev Vehicle System

    Science.gov (United States)

    Longcai, Zhang; Jianguo, Kong

    2012-07-01

    Superconducting maglev vehicle is one of the most promising applications of HTS bulks. In such a system, the HTS bulks are always exposed to AC external magnetic field, which is generated by the inhomogeneous surface magnetic field of the NdFeB guideway. In our previous work, we studied the guidance force decay of the YBCO bulk over the NdFdB guideway used in the High-temperature superconducting maglev vehicle system with the application of the AC external magnetic field, and calculated the guidance force decay as a function of time based on an analytic model. In this paper, we investigated the influence of the critical current density on the guidance force decay of HTS bulk exposed to AC field perturbation in the maglev vehicle system and try to adopt a method to suppress the decay. From the results, it was found that the guidance force decay rate was higher for the bulk with lower critical current density. Therefore, we could suppress the guidance force decay of HTS bulk exposed to AC external magnetic field perturbation in the maglev vehicle system by improving critical current density of the bulk.

  12. Forced vibrations of a current-carrying nanowire in a longitudinal magnetic field accounting for both surface energy and size effects

    Science.gov (United States)

    Kiani, Keivan

    2014-09-01

    Forced vibrations of current-carrying nanowires in the presence of a longitudinal magnetic field are of interest. By considering the surface energy and size effects, the coupled equations of motion describing transverse motions of the nanostructure are derived. By employing Galerkin and Newmark-β approaches, the deflections of the nanowire subjected to transverse dynamic loads are evaluated. The effects of the magnetic field, electric current, pre-tension force, frequency of the applied load, surface and size effects on the maximum transverse displacements are discussed. The obtained results display that for the frequency of the applied load lower than the nanowire's fundamental frequency, by increasing the magnetic field or electric current, the maximum transverse displacements would increase. However, for exciting frequencies greater than that of the nanowire, maximum transverse displacements would increase or decrease with the magnetic field strength or electric current. Additionally, the pre-tension force results in decreasing of the maximum transverse displacements. Such a reduction is more apparent for higher values of the magnetic field strength and electric current. The present study would be useful in the design of the micro- and nano-electro-mechanical systems expected to be one of the most wanted technologies in the near future.

  13. Polarization effects in molecular mechanical force fields

    Science.gov (United States)

    Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei

    2014-01-01

    The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component—polarization energy—and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. PMID:21828594

  14. Polarization effects in molecular mechanical force fields

    Energy Technology Data Exchange (ETDEWEB)

    Cieplak, Piotr [Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92120 (United States); Dupradeau, Francois-Yves [UMR CNRS 6219-Faculte de Pharmacie, Universite de Picardie Jules Verne, 1 rue des Louvels, F-80037 Amiens (France); Duan, Yong [Genome Center and Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616 (United States); Wang Junmei, E-mail: pcieplak@burnham.or [Department of Pharmacology, University of Texas Southwestern Medical Center, 6001 Forest Park Boulevard, ND9.136, Dallas, TX 75390-9050 (United States)

    2009-08-19

    The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. (topical review)

  15. Magnetic field effects on the vestibular system: calculation of the pressure on the cupula due to ionic current-induced Lorentz force

    Science.gov (United States)

    Antunes, A.; Glover, P. M.; Li, Y.; Mian, O. S.; Day, B. L.

    2012-07-01

    Large static magnetic fields may be employed in magnetic resonance imaging (MRI). At high magnetic field strengths (usually from about 3 T and above) it is possible for humans to perceive a number of effects. One such effect is mild vertigo. Recently, Roberts et al (2011 Current Biology 21 1635-40) proposed a Lorentz-force mechanism resulting from the ionic currents occurring naturally in the endolymph of the vestibular system. In the present work a more detailed calculation of the forces and resulting pressures in the vestibular system is carried out using a numerical model. Firstly, realistic 3D finite element conductivity and fluid maps of the utricle and a single semi-circular canal containing the current sources (dark cells) and sinks (hair cells) of the utricle and ampulla were constructed. Secondly, the electrical current densities in the fluid are calculated. Thirdly, the developed Lorentz force is used directly in the Navier-Stokes equation and the trans-cupular pressure is computed. Since the driving force field is relatively large in comparison with the advective acceleration, we demonstrate that it is possible to perform an approximation in the Navier-Stokes equations that reduces the problem to solving a simpler Poisson equation. This simplification allows rapid and easy calculation for many different directions of applied magnetic field. At 7 T a maximum cupula pressure difference of 1.6 mPa was calculated for the combined ampullar (0.7 µA) and utricular (3.31 µA) distributed current sources, assuming a hair-cell resting current of 100 pA per unit. These pressure values are up to an order of magnitude lower than those proposed by Roberts et al using a simplistic model and calculation, and are in good agreement with the estimated pressure values for nystagmus velocities in caloric experiments. This modeling work supports the hypothesis that the Lorentz force mechanism is a significant contributor to the perception of magnetic field induced vertigo.

  16. Magnetic field effects on the vestibular system: calculation of the pressure on the cupula due to ionic current-induced Lorentz force.

    Science.gov (United States)

    Antunes, A; Glover, P M; Li, Y; Mian, O S; Day, B L

    2012-07-21

    Large static magnetic fields may be employed in magnetic resonance imaging (MRI). At high magnetic field strengths (usually from about 3 T and above) it is possible for humans to perceive a number of effects. One such effect is mild vertigo. Recently, Roberts et al (2011 Current Biology 21 1635-40) proposed a Lorentz-force mechanism resulting from the ionic currents occurring naturally in the endolymph of the vestibular system. In the present work a more detailed calculation of the forces and resulting pressures in the vestibular system is carried out using a numerical model. Firstly, realistic 3D finite element conductivity and fluid maps of the utricle and a single semi-circular canal containing the current sources (dark cells) and sinks (hair cells) of the utricle and ampulla were constructed. Secondly, the electrical current densities in the fluid are calculated. Thirdly, the developed Lorentz force is used directly in the Navier-Stokes equation and the trans-cupular pressure is computed. Since the driving force field is relatively large in comparison with the advective acceleration, we demonstrate that it is possible to perform an approximation in the Navier-Stokes equations that reduces the problem to solving a simpler Poisson equation. This simplification allows rapid and easy calculation for many different directions of applied magnetic field. At 7 T a maximum cupula pressure difference of 1.6 mPa was calculated for the combined ampullar (0.7 µA) and utricular (3.31 µA) distributed current sources, assuming a hair-cell resting current of 100 pA per unit. These pressure values are up to an order of magnitude lower than those proposed by Roberts et al using a simplistic model and calculation, and are in good agreement with the estimated pressure values for nystagmus velocities in caloric experiments. This modeling work supports the hypothesis that the Lorentz force mechanism is a significant contributor to the perception of magnetic field induced vertigo.

  17. The Vertical-current Approximation Nonlinear Force-free Field Code—Description, Performance Tests, and Measurements of Magnetic Energies Dissipated in Solar Flares

    Science.gov (United States)

    Aschwanden, Markus J.

    2016-06-01

    In this work we provide an updated description of the Vertical-Current Approximation Nonlinear Force-Free Field (VCA-NLFFF) code, which is designed to measure the evolution of the potential, non-potential, free energies, and the dissipated magnetic energies during solar flares. This code provides a complementary and alternative method to existing traditional NLFFF codes. The chief advantages of the VCA-NLFFF code over traditional NLFFF codes are the circumvention of the unrealistic assumption of a force-free photosphere in the magnetic field extrapolation method, the capability to minimize the misalignment angles between observed coronal loops (or chromospheric fibril structures) and theoretical model field lines, as well as computational speed. In performance tests of the VCA-NLFFF code, by comparing with the NLFFF code of Wiegelmann, we find agreement in the potential, non-potential, and free energy within a factor of ≲ 1.3, but the Wiegelmann code yields in the average a factor of 2 lower flare energies. The VCA-NLFFF code is found to detect decreases in flare energies in most X, M, and C-class flares. The successful detection of energy decreases during a variety of flares with the VCA-NLFFF code indicates that current-driven twisting and untwisting of the magnetic field is an adequate model to quantify the storage of magnetic energies in active regions and their dissipation during flares. The VCA-NLFFF code is also publicly available in the Solar SoftWare.

  18. Solar Force-free Magnetic Fields

    CERN Document Server

    Wiegelmann, Thomas

    2012-01-01

    The structure and dynamics of the solar corona is dominated by the magnetic field. In most areas in the corona magnetic forces are so dominant that all non-magnetic forces like plasma pressure gradient and gravity can be neglected in the lowest order. This model assumption is called the force-free field assumption, as the Lorentz force vanishes. This can be obtained by either vanishing electric currents (leading to potential fields) or the currents are co-aligned with the magnetic field lines. First we discuss a mathematically simpler approach that the magnetic field and currents are proportional with one global constant, the so-called linear force-free field approximation. In the generic case, however, the relation between magnetic fields and electric currents is nonlinear and analytic solutions have been only found for special cases, like 1D or 2D configurations. For constructing realistic nonlinear force-free coronal magnetic field models in 3D, sophisticated numerical computations are required and boundar...

  19. The Vertical Current Approximation Nonlinear Force-Free Field Code - Description, Performance Tests, and Measurements of Magnetic Energies Dissipated in Solar Flares

    CERN Document Server

    Aschwanden, Markus J

    2016-01-01

    In this work we provide an updated description of the Vertical Current Approximation Nonlinear Force-Free Field (VCA-NLFFF) code, which is designed to measure the evolution of the potential, nonpotential, free energies, and the dissipated magnetic energies during solar flares. This code provides a complementary and alternative method to existing traditional NLFFF codes. The chief advantages of the VCA-NLFFF code over traditional NLFFF codes are the circumvention of the unrealistic assumption of a force-free photosphere in the magnetic field extrapolation method, the capability to minimize the misalignment angles between observed coronal loops (or chromospheric fibril structures) and theoretical model field lines, as well as computational speed. In performance tests of the VCA-NLFFF code, by comparing with the NLFFF code of Wiegelmann (2004), we find agreement in the potential, nonpotential, and free energy within a factor of about 1.3, but the Wiegelmann code yields in the average a factor of 2 lower flare en...

  20. Forces and torques between nonintersecting straight currents

    Science.gov (United States)

    Binder, P.-M.; Cross, Felicity; Silva, J. K.

    2016-07-01

    We analyse two very long current-carrying straight wires that point in arbitrary directions without touching. We find general expressions for the forces and torques for arbitrary points on one wire due to the other. This allows us to make calculations for the overall forces and torques and statements about the stability of parallel and anti-parallel current arrangements.

  1. Current-induced forces: a simple derivation

    DEFF Research Database (Denmark)

    Todorov, Tchavdar N.; Dundas, Daniel; Lü, Jing-Tao;

    2014-01-01

    We revisit the problem of forces on atoms under current in nanoscale conductors. We derive and discuss the five principal kinds of force under steady-state conditions from a simple standpoint that-with the help of background literature-should be accessible to physics undergraduates. The discussion...

  2. Forced flow He vapor cooled critical current testing facility for measurements of superconductors in a wide temperature and magnetic field range

    Science.gov (United States)

    Baskys, Algirdas; Hopkins, Simon C.; Bader, Jakob; Glowacki, Bartek A.

    2016-10-01

    As superconducting materials find their way into applications, there is increasing need to verify their performance at operating conditions. Testing of critical current with respect to temperature and magnetic field is of particular importance. However, testing facilities covering a range of temperatures and magnetic fields can be costly, especially when considering the cooling power required in the cryogenic system in the temperature range below 65 K (inaccessible for LN2). Critical currents in excess of 500 A are common for commercial samples, making the testing of such samples difficult in setups cooled via a cryocooler, moreover it often does not represent the actual cooling conditions that the sample will experience in service. This work reports the design and operation of a low-cost critical current testing facility, capable of testing samples in a temperature range of 10-65 K, with magnetic field up to 1.6 T and measuring critical currents up to 900 A with variable cooling power.

  3. Sensing Current and Forces with SPM

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jeong Y.; Maier, Sabine; Hendriksen, Bas; Salmeron, Miquel

    2010-07-02

    Atomic force microscopy (AFM) and scanning tunneling microscopy (STM) are well established techniques to image surfaces and to probe material properties at the atomic and molecular scale. In this review, we show hybrid combinations of AFM and STM that bring together the best of two worlds: the simultaneous detection of atomic scale forces and conduction properties. We illustrate with several examples how the detection of forces during STM and the detection of currents during AFM can give valuable additional information of the nanoscale material properties.

  4. Remote field eddy current testing

    Energy Technology Data Exchange (ETDEWEB)

    Cheong, Y. M.; Jung, H. K.; Huh, H.; Lee, Y. S.; Shim, C. M

    2001-03-01

    The state-of-art technology of the remote field eddy current, which is actively developed as an electromagnetic non-destructive testing tool for ferromagnetic tubes, is described. The historical background and recent R and D activities of remote-field eddy current technology are explained including the theoretical development of remote field eddy current, such as analytical and numerical approach, and the results of finite element analysis. The influencing factors for actual applications, such as the effect of frequency, magnetic permeability, receiving sensitivity, and difficulties of detection and classification of defects are also described. Finally, two examples of actual application, 1) the gap measurement between pressure tubes and calandria tube in CANDU reactor and, 2) the detection of defects in the ferromagnetic heat exchanger tubes, are described. The future research efforts are also included.

  5. Transition States from Empirical Force Fields

    DEFF Research Database (Denmark)

    Jensen, Frank; Norrby, Per-Ola

    2003-01-01

    This is an overview of the use of empirical force fields in the study of reaction mechanisms. EVB-type methods (including RFF and MCMM) produce full reaction surfaces by mixing, in the simplest case, known force fields describing reactants and products. The SEAM method instead locates approximate...

  6. Deriving force field parameters for coordination complexes

    DEFF Research Database (Denmark)

    Norrby, Per-Ola; Brandt, Peter

    2001-01-01

    The process of deriving molecular mechanics force fields for coordination complexes is outlined. Force field basics are introduced with an emphasis on special requirements for metal complexes. The review is then focused on how to set up the initial model, define the target, refine the parameters,...

  7. Currents in supersymmetric field theories

    CERN Document Server

    Derendinger, Jean-Pierre

    2016-01-01

    A general formalism to construct and improve supercurrents and source or anomaly superfields in two-derivative N=1 supersymmetric theories is presented. It includes arbitrary gauge and chiral superfields and a linear superfield coupled to gauge fields. These families of supercurrent structures are characterized by their energy-momentum tensors and R currents and they display a specific relation to the dilatation current of the theory. The linear superfield is introduced in order to describe the gauge coupling as a background (or propagating) field. Supersymmetry does not constrain the dependence on this gauge coupling field of gauge kinetic terms and holomorphicity restrictions are absent. Applying these results to an effective (Wilson) description of super-Yang-Mills theory, matching or cancellation of anomalies leads to an algebraic derivation of the all-order NSVZ beta function.

  8. Influence of critical current density on levitation force of high - Tc superconducting system under field cooling condition%临界电流密度对场冷超导磁悬浮力的影响研究

    Institute of Scientific and Technical Information of China (English)

    赵宪锋; 周又和

    2011-01-01

    After the penetration depth of superconducting currents and the internal magnetic field interior of the HTS were calculated, the influence of critical current density (Jc) on the interaction forces between a high - Tc superconductor (HTS) and a permanent magnet (PM) was investigated under field cooling process based on Kim critical state model. It was found that the maximum levitation forces including the attractive force and the repulsive force increased as an exponential function with the increasing of the Jc. They became to saturate at high Jc. The hysteresis energy loss of vertical force - displacement curve under field cooling condition was larger than the one under zero -field cooling condition. There was a force ratio k, which was important on estimating the mechanics capability of superconducting levitation system with large Jc. All these relations could be explained with the penetration history of superconducting currents under field cooling condition.%基于Kim临界态模型,通过考虑超导块材内部屏蔽电流的穿透历史过程,讨论了场冷条件下临界电流密度对高温超导悬浮系统磁悬浮排斥力和吸引力的影响.结果显示:最大超导磁悬浮排斥力和吸引力均随临界电流密度的增加呈指数关系增加,并趋于饱和;场冷条件下的磁悬浮力回滞能量损耗远高于零场冷情况;存在一个磁悬浮力比率κ,κ值对于评价大电流超导磁悬浮系统的机械性能具有重要作用.磁悬浮力随临界电流密度的这些变化特征可以用超导块材内部屏蔽电流的穿透情况进行合理地解释,为高温超导悬浮系统的工业应用提供了重要的理论依据.

  9. Chiral effective field theory for nuclear forces: Achievements and challenges

    Directory of Open Access Journals (Sweden)

    Machleidt R.

    2014-03-01

    Full Text Available I start with a historical review of the theories of nuclear forces and then shift to the main focus, which is the chiral effective field theory approach to nuclear forces. I summarize the current status of this approach and discuss the most important open issues: the proper renormalization of the chiral two-nucleon potential and sub-leading three-nucleon forces.

  10. Measuring the Magnetic Force on a Current-Carrying Conductor.

    Science.gov (United States)

    Herreman, W.; Huysentruyt, R.

    1995-01-01

    Describes a fast and simple method for measuring the magnetic force acting on a current-carrying conductor using a digital balance. Discusses the influence of current intensity and wire length on the magnetic force on the conductor. (JRH)

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

    Science.gov (United States)

    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.

  12. Chiral effective field theory and nuclear forces

    CERN Document Server

    Machleidt, R

    2011-01-01

    We review how nuclear forces emerge from low-energy QCD via chiral effective field theory. The presentation is accessible to the non-specialist. At the same time, we also provide considerable detailed information (mostly in appendices) for the benefit of researchers who wish to start working in this field.

  13. Combining configurational energies and forces for molecular force field optimization

    Science.gov (United States)

    Vlcek, Lukas; Sun, Weiwei; Kent, Paul R. C.

    2017-10-01

    While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

  14. Parafermion Fields Constructed by Current Algebra

    Institute of Scientific and Technical Information of China (English)

    YANGZhan-Ying; SHIKang-Jie; WANGPei; ZHAOLiu

    2004-01-01

    In this letter, the parafermion fields constructed by current algebra are considered. It is proved that there must be a parafermion field with respect to each form of current algebra. We also obtain the corresponding representation and unitary relation of the parafermion field from any current algebra.

  15. Analyses of Current And Wave Forces on Velocity Caps

    DEFF Research Database (Denmark)

    Christensen, Erik Damgaard; Buhrkall, Jeppe; Eskesen, Mark C. D.

    2015-01-01

    ) this paper investigates the current and wave forces on the velocity cap and the vertical cylinder. The Morison’s force model was used in the analyses of the extracted force time series in from the CFD model. Further the distribution of the inlet velocities around the velocity cap was also analyzed in detail...

  16. First Principles Force Field for Metallic Tantalum

    OpenAIRE

    Strachan, Alejandro; Cagin, Tahir; Gulseren, Oguz; Mukherjee, Sonali; Cohen, Ronald E.; Goddard III, William A.

    2002-01-01

    We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized augmented plane wave method (LAPW) with the generalized gradient approximation (GGA) to calculate: (i) the zero temperature equation of state (EOS) of Ta for bcc, fcc, and hcp crystal structures for pressures up to ~500 GPa. (ii) Elastic constants. (iii) We u...

  17. Nonconservative current-induced forces: A physical interpretation

    Directory of Open Access Journals (Sweden)

    Tchavdar N. Todorov

    2011-10-01

    Full Text Available We give a physical interpretation of the recently demonstrated nonconservative nature of interatomic forces in current-carrying nanostructures. We start from the analytical expression for the curl of these forces, and evaluate it for a point defect in a current-carrying system. We obtain a general definition of the capacity of electrical current flow to exert a nonconservative force, and thus do net work around closed paths, by a formal noninvasive test procedure. Second, we show that the gain in atomic kinetic energy over time, generated by nonconservative current-induced forces, is equivalent to the uncompensated stimulated emission of directional phonons. This connection with electron–phonon interactions quantifies explicitly the intuitive notion that nonconservative forces work by angular momentum transfer.

  18. Nonconservative current-induced forces: A physical interpretation.

    Science.gov (United States)

    Todorov, Tchavdar N; Dundas, Daniel; Paxton, Anthony T; Horsfield, Andrew P

    2011-01-01

    We give a physical interpretation of the recently demonstrated nonconservative nature of interatomic forces in current-carrying nanostructures. We start from the analytical expression for the curl of these forces, and evaluate it for a point defect in a current-carrying system. We obtain a general definition of the capacity of electrical current flow to exert a nonconservative force, and thus do net work around closed paths, by a formal noninvasive test procedure. Second, we show that the gain in atomic kinetic energy over time, generated by nonconservative current-induced forces, is equivalent to the uncompensated stimulated emission of directional phonons. This connection with electron-phonon interactions quantifies explicitly the intuitive notion that nonconservative forces work by angular momentum transfer.

  19. Management of change through force field analysis.

    Science.gov (United States)

    Baulcomb, Jean Sandra

    2003-07-01

    Today's NHS is rapidly changing, placing more emphasis on the managerial responsibilities of ward managers. Managing change is seen as being skilled at creating, acquiring and transferring knowledge to reflect new knowledge and insights. Defining core concepts is often difficult and requires the drawing on models/theories of change for guidance. Guidance from Lewin's (1951) force field analysis demonstrates the complexities of the change process and how driving and resisting forces were incorporated within the planning and implementation phases. Findings outline the benefits of a small scale change for staff, patients and the organization when successfully used to introduce a change of shift pattern within a progressively busy haematology day unit, in order to meet service demands without additional funding. Conclusions have been drawn in relation to the process and recommendations for practice made to further enhance care delivery within the unit.

  20. Observational evidence for remote forcing of the west India coastal current

    Digital Repository Service at National Institute of Oceanography (India)

    Shetye, S.R.; Suresh, I.; Shankar, D.; Sundar, D.; Jayakumar, S.; Mehra, P.; Desai, R.G.P.; Pednekar, P.S.

    remote and local forcing in observations. Using field measurements (current, sea level, and wind) for a month during March-April 2003 off Goa in the near-coast regime of the West India Coastal Current (WICC), we show that the current was driven by local...

  1. Force field dependence of riboswitch dynamics.

    Science.gov (United States)

    Hanke, Christian A; Gohlke, Holger

    2015-01-01

    Riboswitches are noncoding regulatory elements that control gene expression in response to the presence of metabolites, which bind to the aptamer domain. Metabolite binding appears to occur through a combination of conformational selection and induced fit mechanism. This demands to characterize the structural dynamics of the apo state of aptamer domains. In principle, molecular dynamics (MD) simulations can give insights at the atomistic level into the dynamics of the aptamer domain. However, it is unclear to what extent contemporary force fields can bias such insights. Here, we show that the Amber force field ff99 yields the best agreement with detailed experimental observations on differences in the structural dynamics of wild type and mutant aptamer domains of the guanine-sensing riboswitch (Gsw), including a pronounced influence of Mg2+. In contrast, applying ff99 with parmbsc0 and parmχOL modifications (denoted ff10) results in strongly damped motions and overly stable tertiary loop-loop interactions. These results are based on 58 MD simulations with an aggregate simulation time>11 μs, careful modeling of Mg2+ ions, and thorough statistical testing. Our results suggest that the moderate stabilization of the χ-anti region in ff10 can have an unwanted damping effect on functionally relevant structural dynamics of marginally stable RNA systems. This suggestion is supported by crystal structure analyses of Gsw aptamer domains that reveal χ torsions with high-anti values in the most mobile regions. We expect that future RNA force field development will benefit from considering marginally stable RNA systems and optimization toward good representations of dynamics in addition to structural characteristics.

  2. Remote forcing of subsurface currents and temperatures near the northern limit of the California Current System

    Science.gov (United States)

    Engida, Zelalem; Monahan, Adam; Ianson, Debby; Thomson, Richard E.

    2016-10-01

    Local and remote wind forcing of upwelling along continental shelves of coastal upwelling regions play key roles in driving biogeochemical fluxes, including vertical net fluxes of carbon and nutrients. These fluxes are responsible for high primary productivity, which in turn supports a lucrative fishery in these regions. However, the relative contributions of local versus remote wind forcing are not well quantified or understood. We present results of coherence analyses between currents at a single mooring site (48.5°N, 126°W) in the northern portion of the California Current System (CalCS) from 1989 to 2008 and coincident time series of North America Regional Reanalysis (NARR) 10 m wind stress within the CalCS (36-54°N, 120-132°W). The two-decade-long current records from the three shallowest depths (35, 100, and 175 m) show a remote response to winds from south as far as 36°N. In contrast, only temperatures at the deepest depth (400 m) show strong coherences with remote winds. Weaker local wind influence is observed in both the currents and 400 m temperatures but is mostly due to the large spatial coherence within the wind field itself. Lack of coherence between distal winds and the 400 m currents suggests that the temperature variations at that depth are driven by vertical motion resulting from poleward travelling coastal trapped waves (CTWs). Understanding the effects of remote forcing in coastal upwelling regions is necessary for determining the occurrence and timing of extreme conditions in coastal oceans, and their subsequent impact on marine ecosystems.

  3. Energy buildup in sheared force-free magnetic fields

    Science.gov (United States)

    Wolfson, Richard; Low, Boon C.

    1992-01-01

    Photospheric displacement of the footpoints of solar magnetic field lines results in shearing and twisting of the field, and consequently in the buildup of electric currents and magnetic free energy in the corona. The sudden release of this free energy may be the origin of eruptive events like coronal mass ejections, prominence eruptions, and flares. An important question is whether such an energy release may be accompanied by the opening of magnetic field lines that were previously closed, for such open field lines can provide a route for matter frozen into the field to escape the sun altogether. This paper presents the results of numerical calculations showing that opening of the magnetic field is permitted energetically, in that it is possible to build up more free energy in a sheared, closed, force-free magnetic field than is in a related magnetic configuration having both closed and open field lines. Whether or not the closed force-free field attains enough energy to become partially open depends on the form of the shear profile; the results presented compare the energy buildup for different shear profiles. Implications for solar activity are discussed briefly.

  4. Reconfiguring photonic metamaterials with currents and magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Valente, João, E-mail: jpv1f11@orc.soton.ac.uk; Ou, Jun-Yu; Plum, Eric, E-mail: erp@orc.soton.ac.uk [Optoelectronics Research Centre and Centre for Photonic Metamaterials, University of Southampton, Southampton SO17 1BJ (United Kingdom); Youngs, Ian J. [Physical Sciences Department, DSTL, Salisbury SP4 0JQ (United Kingdom); Zheludev, Nikolay I., E-mail: niz@orc.soton.ac.uk [Optoelectronics Research Centre and Centre for Photonic Metamaterials, University of Southampton, Southampton SO17 1BJ (United Kingdom); Centre for Disruptive Photonic Technologies, Nanyang Technological University, Singapore 637378 (Singapore)

    2015-03-16

    We demonstrate that spatial arrangement and optical properties of metamaterial nanostructures can be controlled dynamically using currents and magnetic fields. Mechanical deformation of metamaterial arrays is driven by both resistive heating of bimorph nanostructures and the Lorentz force that acts on charges moving in a magnetic field. With electrically controlled transmission changes of up to 50% at sub-mW power levels, our approaches offer high contrast solutions for dynamic control of metamaterial functionalities in optoelectronic devices.

  5. Electromagnetic currents induced by color fields

    CERN Document Server

    Tanji, Naoto

    2015-01-01

    The quark production in classical color fields is investigated with a focus on the induction of an electromagnetic current by produced quarks. We show that the SU(2) and the SU(3) theories lead significantly different results for the electromagnetic current. In uniform SU(2) color fields, the net electromagnetic current is not generated, while for SU(3) the net current is induced depending on the color direction of background fields. Also the numerical study of the quark production in inhomogeneous color fields is done. Motivated by gauge field configurations provided by the color glass condensate framework, we introduce an ensemble of randomly distributed color electric fluxtubes. The spectrum of photons emitted from the quarks by a classical process is shown.

  6. The interoperability force in the ERP field

    Science.gov (United States)

    Boza, Andrés; Cuenca, Llanos; Poler, Raúl; Michaelides, Zenon

    2015-04-01

    Enterprise resource planning (ERP) systems participate in interoperability projects and this participation sometimes leads to new proposals for the ERP field. The aim of this paper is to identify the role that interoperability plays in the evolution of ERP systems. To go about this, ERP systems have been first identified within interoperability frameworks. Second, the initiatives in the ERP field driven by interoperability requirements have been identified from two perspectives: technological and business. The ERP field is evolving from classical ERP as information system integrators to a new generation of fully interoperable ERP. Interoperability is changing the way of running business, and ERP systems are changing to adapt to the current stream of interoperability.

  7. Stability of Nonlinear Force-Free Magnetic Fields

    Institute of Scientific and Technical Information of China (English)

    胡友秋

    2001-01-01

    Based on the magnetohydrodynamic energy principle, it is proved that Gold-Hoyle's nonlinear force-free magnetic field is unstable. This disproves the sufficient criterion for stability of nonlinear force-free magnetic fields given by Kriiger that a nonlinear force-free field is stable if the maximum absolute value of the force-free factor is smaller than the lowest eigenvalue associated with the domain of interest.

  8. Systematic Parameterization of Lignin for the CHARMM Force Field

    Energy Technology Data Exchange (ETDEWEB)

    Vermaas, Joshua; Petridis, Loukas; Beckham, Gregg; Crowley, Michael

    2017-07-06

    Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between

  9. Analyses of Current And Wave Forces on Velocity Caps

    DEFF Research Database (Denmark)

    Christensen, Erik Damgaard; Buhrkall, Jeppe; Eskesen, Mark C. D.;

    2015-01-01

    Velocity caps are often used in connection with for instance offshore intake sea water for the use of for cooling water for power plants or as a source for desalinization plants. The intakes can also be used for river intakes. The velocity cap is placed on top of a vertical pipe. The vertical pipe......) this paper investigates the current and wave forces on the velocity cap and the vertical cylinder. The Morison’s force model was used in the analyses of the extracted force time series in from the CFD model. Further the distribution of the inlet velocities around the velocity cap was also analyzed in detail...

  10. Observable currents in lattice field theories

    CERN Document Server

    Zapata, José A

    2016-01-01

    Observable currents are spacetime local objects that induce physical observables when integrated on an auxiliary codimension one surface. Since the resulting observables are independent of local deformations of the integration surface, the currents themselves carry most of the information about the induced physical observables. I study observable currents in a multisymplectic framework for Lagrangian field theory over discrete spacetime. A weak version of observable currents preserves many of their properties, while inducing a family of observables capable of separating points in the space of physically distinct solutions. A Poisson bracket gives the space of observable currents the structure of a Lie algebra. Peierls bracket for bulk observables gives an algebra homomorphism mapping equivalence classes of bulk observables to weak observable currents. The study covers scalar fields, nonlinear sigma models and gauge theories (including gauge theory formulations of general relativity) on the lattice. Even when ...

  11. The critical role of force-fields in property prediction

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Welsh, William J.; Rasmussen, Kjeld

    1999-01-01

    of conformational energydifferences and interaction energies vary significantly from one force-field to another. As a test for the reliability of the non-bonded interactions, vapor-liquid equilibrium (VLE) data have been calculated for a small number of systems using three different force-fields. The force...

  12. Light-field driven currents in graphene

    CERN Document Server

    Higuchi, Takuya; Ullmann, Konrad; Weber, Heiko B; Hommelhoff, Peter

    2016-01-01

    Ultrafast electron dynamics in solids under strong optical fields has recently found particular attention. In dielectrics and semiconductors, various light-field-driven effects have been explored, such as high-harmonic generation, sub-optical-cycle interband population transfer and nonperturbative increase of transient polarizability. In contrast, much less is known about field-driven electron dynamics in metals because charge carriers screen an external electric field in ordinary metals. Here we show that atomically thin monolayer Graphene offers unique opportunities to study light-field-driven processes in a metal. With a comparably modest field strength of up to 0.3 V/{\\AA}, we drive combined interband and intraband electron dynamics, leading to a light-field-waveform controlled residual conduction current after the laser pulse is gone. We identify the underlying pivotal physical mechanism as electron quantum-path interference taking place on the 1-femtosecond ($10^{-15}$ second) timescale. The process can...

  13. Reactive Force Fields via Explicit Valency

    Science.gov (United States)

    Kale, Seyit

    Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple

  14. Magnetic force microscopy/current contrast imaging: A new technique for internal current probing of ICs

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, A.N.; Cole, E.I. Jr.; Dodd, B.A.; Anderson, R.E.

    1993-09-01

    This invited paper describes recently reported work on the application of magnetic force microscopy (MFM) to image currents in IC conductors [1]. A computer model for MFM imaging of IC currents and experimental results demonstrating the ability to determine current direction and magnitude with a resolution of {approximately} 1 mA dc and {approximately} 1 {mu}A ac are presented. The physics of MFM signal generation and applications to current imaging and measurement are described.

  15. The influence of catch trials on the consolidation of motor memory in force field adaptation tasks

    Directory of Open Access Journals (Sweden)

    Anne eFocke

    2013-07-01

    Full Text Available In computational neuroscience it is generally accepted that human motor memory contains neural representations of the physics of the musculoskeletal system and the objects in the environment. These representations are called internal models. Force field studies, in which subjects have to adapt to dynamic perturbations induced by a robotic manipulandum, are an established tool to analyze the characteristics of such internal models. The aim of the current study was to investigate whether catch trials during force field learning could influence the consolidation of motor memory in more complex tasks. Thereby, the force field was more than double the force field of previous studies (35 Ns/m. Moreover, the arm of the subjects was not supported. A total of forty-six subjects participated in this study and performed center-out movements at a robotic manipulandum in two different force fields. Two control groups learned force field A on day 1 and were retested in the same force field on day 3 (AA. Two test groups additionally learned an interfering force field B (=-A on day 2 (ABA. The difference between the two test and control groups, respectively, was the absence (0% or presence (19% of catch trials, in which the force field was turned off suddenly. The results showed consolidation of force field A on day 3 for both control groups. Test groups showed no consolidation of force field A (19% catch trials and even poorer performance on day 3 (0% catch trials. In conclusion, it can be stated that catch trials seem to have a positive effect on the performance on day 3 but do not trigger a consolidation process as shown in previous studies that used a lower force field viscosity with supported arm. These findings indicate that the results of previous studies in which less complex tasks were analyzed, cannot be fully transferred to more complex tasks. Moreover, the effects of catch trials in these situations are insufficiently understood and further research

  16. Understrength Air Force Officer Career Fields. A Force Management Approach

    Science.gov (United States)

    2005-01-01

    communications, and computers; intelligence, surveillance, and reconnaissance CFM career field manager CGO company-grade officer CMDB Consolidated Manpower...this report were drawn from two data sources. The first is the Consolidated Manpower Data Base ( CMDB ), which is the collection of Unit Manpower

  17. Myoelectric hand prosthesis force control through servo motor current feedback.

    Science.gov (United States)

    Sono, Tálita Saemi Payossim; Menegaldo, Luciano Luporini

    2009-10-01

    This paper presents the prehension force closed-loop control design of a mechanical finger commanded by electromyographic signal (EMG) from a patient's arm. The control scheme was implemented and tested in a mechanical finger prototype with three degrees of freedom and one actuator, driven by arm muscles EMG of normal volunteers. Real-time indirect estimation of prehension force was assessed by measuring the DC servo motor actuator current. A model of the plant comprising finger, motor, and grasped object was proposed. Model parameters were identified experimentally and a classical feedback phase-lead compensator was designed. The controlled mechanical finger was able to provide a more accurate prehension force modulation of a compliant object when compared to open-loop control.

  18. Spin-Currents and Spin-Pumping Forces for Spintronics

    Directory of Open Access Journals (Sweden)

    Henri-Jean Drouhin

    2011-01-01

    Full Text Available A general definition of the Spintronics concept of spin-pumping is proposed as generalized forces conjugated to the spin degrees of freedom in the framework of the theory of mesoscopic non-equilibrium thermodynamics. It is shown that at least three different kinds of spin-pumping forces and associated spin-currents can be defined in the most simple spintronics system: the Ferromagnetic/Non-Ferromagnetic metal interface. Furthermore, the generalized force associated with the ferromagnetic collective variable is also introduced on an equal footing to describe the coexistence of the spin of the conduction electrons (paramagnetic spins attached to s-band electrons and the ferromagnetic-order parameter. The dynamical coupling between these two kinds of magnetic degrees of freedom is presented and interpreted in terms of spin-transfer effects.

  19. Magnetic Field and Force Calculations for ATLAS Asymmetrical Structure

    CERN Document Server

    Nessi, Marzio

    2001-01-01

    Magnetic field distortion in the assymetrical ATLAS structure are calculated. Magnetic forces in the system are estimated. 3D magnetic field simulation by the Opera3D code for symmetrical and asymmetrical systems is used.

  20. Alternative current source based Schottky contact with additional electric field

    Science.gov (United States)

    Mamedov, R. K.; Aslanova, A. R.

    2017-07-01

    Additional electric field (AEF) in the Schottky contacts (SC) that covered the peripheral contact region wide and the complete contact region narrow (as TMBS diode) SC. Under the influence of AEF is a redistribution of free electrons produced at certain temperatures of the semiconductor, and is formed the space charge region (SCR). As a result of the superposition of the electric fields SCR and AEF occurs the resulting electric field (REF). The REF is distributed along a straight line perpendicular to the contact surface, so that its intensity (and potential) has a minimum value on the metal surface and the maximum value at a great distance from the metal surface deep into the SCR. Under the influence of AEF as a sided force the metal becomes negative pole and semiconductor - positive pole, therefore, SC with AEF becomes an alternative current source (ACS). The Ni-nSi SC with different diameters (20-1000 μm) under the influence of the AEF as sided force have become ACS with electromotive force in the order of 0.1-1.0 mV, which are generated the electric current in the range of 10-9-10-7 A, flowing through the external resistance 1000 Ohm.

  1. The harmonic force field and absolute infrared intensities of diacetylene

    NARCIS (Netherlands)

    Koops, Th.; Visser, T.; Smit, W.M.A.

    1984-01-01

    The frequencies, harmonic force field and absolute IR intensities for C4H2 and C4D2 are reported. The experimental harmonized frequencies obey the Teller—Redlich product rule very well. An approximate harmonic force field was obtained from a refinement procedure in which the starting values are adj

  2. On the Force-Freeness of the Photospheric Sunspot Magnetic Fields as Observed from Hinode (SOT/SP)

    CERN Document Server

    Tiwari, Sanjiv Kumar

    2011-01-01

    A magnetic field is force-free if there is no interaction between the magnetic field and plasma in surrounding atmosphere i.e., electric currents are aligned with the magnetic field, giving rise to zero Lorentz force. Computation of various magnetic parameters such as magnetic energy, gradient of twist of sunspot fields and any kind of extrapolations, heavily hinge on the force-free approximation of the photospheric sunspot magnetic fields. Thus it is important to inspect the force-freeness of sunspot fields. The force-freeness of sunspot magnetic fields has been examined earlier by some researchers ending with incoherent results. Accurate photospheric vector field measurements with high spatial resolution are required to inspect the force-free nature of sunspots. We use several such vector magnetograms obtained from the Solar Optical Telescope/Spectro-Polarimeter aboard the Hinode. Both necessary and sufficient conditions for force-freeness are examined by checking global and local nature of magnetic forces ...

  3. Current-induced forces and hot spots in biased nanojunctions.

    Science.gov (United States)

    Lü, Jing-Tao; Christensen, Rasmus B; Wang, Jian-Sheng; Hedegård, Per; Brandbyge, Mads

    2015-03-06

    We investigate theoretically the interplay of current-induced forces (CIFs), Joule heating, and heat transport inside a current-carrying nanoconductor. We find that the CIFs, due to the electron-phonon coherence, can control the spatial heat dissipation in the conductor. This yields a significant asymmetric concentration of excess heating (hot spot) even for a symmetric conductor. When coupled to the electrode phonons, CIFs drive different phonon heat flux into the two electrodes. First-principles calculations on realistic biased nanojunctions illustrate the importance of the effect.

  4. Current-Induced Forces and Hot Spots in Biased Nanojunctions

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Wang, Jian-Sheng;

    2015-01-01

    We investigate theoretically the interplay of current-induced forces (CIFs), Joule heating, and heat transport inside a current-carrying nanoconductor. We find that the CIFs, due to the electron-phonon coherence, can control the spatial heat dissipation in the conductor. This yields a significant...... asymmetric concentration of excess heating (hot spot) even for a symmetric conductor. When coupled to the electrode phonons, CIFs drive different phonon heat flux into the two electrodes. First-principles calculations on realistic biased nanojunctions illustrate the importance of the effect....

  5. ANALYSIS OF THE HARMONIC ORDER AFFECTING THE EDDY CURRENT BRAKING FORCE IN ELECTRICAL

    Directory of Open Access Journals (Sweden)

    Amer M. Kado

    2013-05-01

    Full Text Available This paper presents a computer analysis of the eddy current brake in electric machines. It presents a formula for the braking force when the actual width of the pole is considered. This formula is suitable for both thin and thick discs and may be employed for a wide range of working speed. For this purpose, a mathematical analysis of the problem is presented together with the formula achieved for the braking force. The brake is first represented by a mathematical model based on certain assumptions and then the braking force is obtained as a result of solving a field problem. The problem is simplified to a one-dimensional problem, where a solution for the magnetic vector potential is obtained, and by employing Lorentz force equation, a formula for the braking force of the nth harmonic order is obtained.

  6. Day-to-day variability of midlatitude ionospheric currents due to magnetospheric and lower atmospheric forcing

    Science.gov (United States)

    Yamazaki, Y.; Häusler, K.; Wild, J. A.

    2016-07-01

    As known from previous studies on the solar quiet (Sq) variation of the geomagnetic field, the strength and pattern of ionospheric dynamo currents change significantly from day to day. The present study investigates the relative importance of two sources that contribute to the day-to-day variability of the ionospheric currents at middle and low latitudes. One is high-latitude electric fields that are caused by magnetospheric convection, and the other is atmospheric waves from the lower atmosphere. Global ionospheric current systems, commonly known as Sq current systems, are simulated using the National Center for Atmospheric Research thermosphere-ionosphere-mesosphere-electrodynamics general circulation model. Simulations are run for 1-30 April 2010 with a constant solar energy input but with various combinations of high-latitude forcing and lower atmospheric forcing. The model well reproduces geomagnetic perturbations on the ground, when both forcings are taken into account. The contribution of high-latitude forcing to the total Sq current intensity (Jtotal) is generally smaller than the contribution of wave forcing from below 30 km, except during active periods (Kp≥4), when Jtotal is enhanced due to the leakage of high-latitude electric fields to lower latitudes. It is found that the penetration electric field drives ionospheric currents at middle and low latitudes not only on the dayside but also on the nightside, which has an appreciable effect on the Dst index. It is also found that quiet time day-to-day variability in Jtotal is dominated by symmetric-mode migrating diurnal and semidiurnal tidal winds at 45-60° latitude at ˜110 km.

  7. Ponderomotive Force in the Presence of Electric Fields

    Science.gov (United States)

    Khazanov, G. V.; Krivorutsky, E. N.

    2013-01-01

    This paper presents averaged equations of particle motion in an electromagnetic wave of arbitrary frequency with its wave vector directed along the ambient magnetic field. The particle is also subjected to an E cross B drift and a background electric field slowly changing in space and acting along the magnetic field line. The fields, wave amplitude, and the wave vector depend on the coordinate along the magnetic field line. The derivations of the ponderomotive forces are done by assuming that the drift velocity in the ambient magnetic field is comparable to the particle velocity. Such a scenario leads to new ponderomotive forces, dependent on the wave magnetic field intensity, and, as a result, to the additional energy exchange between the wave and the plasma particles. It is found that the parallel electric field can lead to the change of the particle-wave energy exchange rate comparable to that produced by the previously discussed ponderomotive forces.

  8. On the radial force balance in the quiet time magnetotail current sheet

    Science.gov (United States)

    Artemyev, A. V.; Angelopoulos, V.; Runov, A.

    2016-05-01

    Using Time History of Events and Macroscale Interactions spacecraft observations of the quite magnetotail current sheet within the r∈[9,35]RE region (r is the radial distance from Earth and RE is Earth's radius), we investigate the thermal plasma pressure distribution along the magnetotail. Taking advantage of flapping motions of an ensemble of current sheets at various distances, we estimate the current density magnitude jy (in GSM coordinates). Comparing the tension force jyBz (Bz is the magnetic field component) with the radial gradient of the plasma pressure demonstrates that this gradient is only a small fraction, ˜10-15%, of the Ampere force exerted on the cross-tail current, in the r > 15RE region. We also estimate the contribution of the electron temperature anisotropy to the pressure balance: in the r > 15RE region the corresponding force can balance only 10-15% of the observed tension force jyBz. Thus, we conclude that about 70% of the tension force is not balanced by the combination of isotropic radial pressure gradient or the electron anisotropy. We discuss mechanisms that could be responsible for balancing the magnetotail current sheet.

  9. Non Linear Force Free Field Modeling for a Pseudostreamer

    Science.gov (United States)

    Karna, Nishu; Savcheva, Antonia; Gibson, Sarah; Tassev, Svetlin V.

    2017-08-01

    In this study we present a magnetic configuration of a pseudostreamer observed on April 18, 2015 on southern west limb embedding a filament cavity. We constructed Non Linear Force Free Field (NLFFF) model using the flux rope insertion method. The NLFFF model produces the three-dimensional coronal magnetic field constrained by observed coronal structures and photospheric magnetogram. SDO/HMI magnetogram was used as an input for the model. The high spatial and temporal resolution of the SDO/AIA allows us to select best-fit models that match the observations. The MLSO/CoMP observations provide full-Sun observations of the magnetic field in the corona. The primary observables of CoMP are the four Stokes parameters (I, Q, U, V). In addition, we perform a topology analysis of the models in order to determine the location of quasi-separatrix layers (QSLs). QSLs are used as a proxy to determine where the strong electric current sheets can develop in the corona and also provide important information about the connectivity in complicated magnetic field configuration. We present the major properties of the 3D QSL and FLEDGE maps and the evolution of 3D coronal structures during the magnetofrictional process. We produce FORWARD-modeled observables from our NLFFF models and compare to a toy MHD FORWARD model and the observations.

  10. Approximate photochemical dynamics of azobenzene with reactive force fields

    Science.gov (United States)

    Li, Yan; Hartke, Bernd

    2013-12-01

    We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).

  11. Using force fields methods for locating transition structures

    Science.gov (United States)

    Jensen, Frank

    2003-11-01

    A previously proposed strategy of using force field methods for generating approximations to the geometry of transition structures is extended to also estimating an approximate Hessian matrix. These two components allow an automated method for locating first order saddle points, which is an essential requisite for studying chemical reactions of systems with many degrees of freedom. The efficiency of using an approximate force field Hessian matrix for initiating the geometry optimization is compared with the use of an exact Hessian. The force field Hessian in general requires more geometry steps to converge, but the additional computational cost is offset by the savings from not calculating the exact Hessian at the initial geometry.

  12. Approximate photochemical dynamics of azobenzene with reactive force fields.

    Science.gov (United States)

    Li, Yan; Hartke, Bernd

    2013-12-14

    We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).

  13. The interoperability force in the ERP field

    OpenAIRE

    Boza Garcia, Andres; Cuenca, L; Poler Escoto, Raúl; Michaelides, Zenon

    2015-01-01

    Enterprise resource planning (ERP) systems participate in interoperability projects and this participation sometimes leads to new proposals for the ERP field. The aim of this paper is to identify the role that interoperability plays in the evolution of ERP systems. To go about this, ERP systems have been first identified within interoperability frameworks. Second, the initiatives in the ERP field driven by interoperability requirements have been identified from two perspectives: technological...

  14. Field emission current from a junction field-effect transistor

    Energy Technology Data Exchange (ETDEWEB)

    Monshipouri, Mahta; Abdi, Yaser, E-mail: y.abdi@ut.ac.ir [University of Tehran, Nano-Physics Research Laboratory, Department of Physics (Iran, Islamic Republic of)

    2015-04-15

    Fabrication of a titanium dioxide/carbon nanotube (TiO{sub 2}/CNT)-based transistor is reported. The transistor can be considered as a combination of a field emission transistor and a junction field-effect transistor. Using direct current plasma-enhanced chemical vapor deposition (DC-PECVD) technique, CNTs were grown on a p-typed (100)-oriented silicon substrate. The CNTs were then covered by TiO{sub 2} nanoparticles 2–5 nm in size, using an atmospheric pressure CVD technique. In this device, TiO{sub 2}/CNT junction is responsible for controlling the emission current. High on/off-current ratio and proper gate control are the most important advantages of device. A model based on Fowler–Nordheim equation is utilized for calculation of the emission current and the results are compared with experimental data. The effect of TiO{sub 2}/CNT hetero-structure is also investigated, and well modeled.

  15. Optimized molecular force field for sulfur hexafluoride simulations.

    Science.gov (United States)

    Olivet, Aurelio; Vega, Lourdes F

    2007-04-14

    An optimized molecular force field for sulfur hexafluoride (SF6) simulations is presented in this work. The new force field for SF6 contains two parts: a Lennard-Jones potential that deals with F-F intermolecular interactions and the second term dealing with the intramolecular forces. In this second part the flexibility of the molecule is explicitly considered by 6 harmonic stretch terms, modeling the S-F chemical bonds, and 12 harmonic bending terms, modeling the F-S-F angular deformations. The parameters of the new force field have been obtained by a multivariable optimization procedure, whose main feature is the simultaneous fitting of all force field parameters, using as reference data several equilibrium properties (vapor pressure, saturated liquid density, and surface tension) and shear viscosity. The new force field clearly improves the description of the phase envelope and the rest of the properties as compared to previous simulations for a rigid model for the same molecule [A. Olivet et al., J. Chem. Phys. 123, 194508 (2005)]. Results for the optimized force field concerning the vapor-liquid coexistence curve, several thermodynamics states at the homogeneous gas and liquid region, and transport coefficients of SF6 are in good agreement with available experimental data.

  16. Adhesion Force Measurements of Polymer Particles by Detachment Field Method

    Institute of Scientific and Technical Information of China (English)

    Masashi Nagayama; Nobuyasu Sakurai; Tatsuaki Wada; Manabu Takeuchi

    2004-01-01

    The adhesion force distributions of polymer particles to aluminum substrates were measured by the detachment field method. Polymer particles with conducting surface treatment were used for the measurements.Further the conventional detachment field method was modified to be applicable to the adhesion force measurements of a single particle. The adhesion force of the polymer particles increased with an increase in relative humidity. The surface roughness of the substrate influenced the adhesion forces of particles significantly. The influence of the CF4 plasma treatment of the polymer particles and thin layer coating of the substrate surface on the adhesion forces of the polymer particles was also studied, and factors affecting adhesion forces of polymer particles are discussed.

  17. Acoustic Force Density Acting on Inhomogeneous Fluids in Acoustic Fields

    DEFF Research Database (Denmark)

    Karlsen, Jonas Tobias; Augustsson, Per; Bruus, Henrik

    2016-01-01

    We present a theory for the acoustic force density acting on inhomogeneous fluids in acoustic fields on time scales that are slow compared to the acoustic oscillation period. The acoustic force density depends on gradients in the density and compressibility of the fluid. For microfluidic systems...

  18. Appearance of gauge fields and forces beyond the adiabatic approximation

    Energy Technology Data Exchange (ETDEWEB)

    Gosselin, Pierre [Institut Fourier, UMR 5582 CNRS-UJF, UFR de Mathematiques, Universite Grenoble I, BP74, 38402 Saint Martin d' Heres, Cedex (France); Mohrbach, Herve, E-mail: mohrbach@univ-metz.f [Laboratoire de Physique Moleculaire et des Collisions, ICPMB-FR CNRS 2843, Universite Paul Verlaine-Metz, 57078 Metz Cedex 3 (France)

    2010-09-03

    We investigate the origin of quantum geometric phases, gauge fields and forces beyond the adiabatic regime. In particular, we extend the notions of geometric magnetic and electric forces discovered in studies of the Born-Oppenheimer approximation to arbitrary quantum systems described by matrix-valued quantum Hamiltonians. The results are illustrated by several physical relevant examples.

  19. Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields

    CERN Document Server

    Leontyev, Igor

    2015-01-01

    Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified since then. The reason is that the non-polarizable force fields that are mostly used to describe proteins and other biological molecules are incompatible with more sophisticated modern polarizable models of water. The issue is electronic polarizability: in liquid state, in protein, and in vacuum the water molecule is polarized differently, and therefore has different properties; thus the only way to describe all these different media with the same model is to use a polarizable water model. However, to be compatible with the force field of the rest of the system, e.g. a protein, the latter should be polarizable as well. Here we describe a novel model of water that is in effect polarizable, and yet compatible with the standard non-polarizable force fields such as AMBER, CHARMM,...

  20. DRF90 : a polarizable force field

    NARCIS (Netherlands)

    Swart, M.; van Duijnen, P. Th.

    2006-01-01

    The direct reaction field (DRF) approach has proven to be a useful tool to investigate the influence of solvents on the quantum/classical behaviour of solute molecules. In this paper, we report the latest extension of this DRF approach, which consists of the gradient of the completely classical ener

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

    Science.gov (United States)

    El-Kaddah, N.; Szekely, J.

    1982-01-01

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

  2. Force-free collisionless current sheet models with non-uniform temperature and density profiles

    Science.gov (United States)

    Wilson, F.; Neukirch, T.; Allanson, O.

    2017-09-01

    We present a class of one-dimensional, strictly neutral, Vlasov-Maxwell equilibrium distribution functions for force-free current sheets, with magnetic fields defined in terms of Jacobian elliptic functions, extending the results of Abraham-Shrauner [Phys. Plasmas 20, 102117 (2013)] to allow for non-uniform density and temperature profiles. To achieve this, we use an approach previously applied to the force-free Harris sheet by Kolotkov et al. [Phys. Plasmas 22, 112902 (2015)]. In one limit of the parameters, we recover the model of Kolotkov et al. [Phys. Plasmas 22, 112902 (2015)], while another limit gives a linear force-free field. We discuss conditions on the parameters such that the distribution functions are always positive and give expressions for the pressure, density, temperature, and bulk-flow velocities of the equilibrium, discussing the differences from previous models. We also present some illustrative plots of the distribution function in velocity space.

  3. MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields

    Science.gov (United States)

    Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.

    2011-01-01

    We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689

  4. Force-Free Electromagnetic Fields within Spinor Framework

    Directory of Open Access Journals (Sweden)

    V. N. Trishin

    2016-01-01

    Full Text Available The article deals with spinor representation of the force-free electrodynamics. The equations of the force-free electromagnetic field describe the physics of pulsars and black holes whose magnetospheres are filled with magnetically dominated relativistic plasma.The paper is a brief pedagogical introduction to the mathematics of the subject, based on 2-spinor calculi. The objective is to present the nonlinear theory of force-free fields in a compact and elegant form that the spinor framework provides. First, the algebraic classification of the Maxwell tensor is presented. Then, the reduced system of differential equations is obtained for two types of electromagnetic field and the basic features of the solutions are described.  The null force-free field is connected with the shear-free geodesic null congruence in a space-time and is derived from a linear equation for a complex function. The magnetic force-free field is associated with the time-like 2-surface that represents the world-sheet of magnetic field line. The simplified system includes 4 linear differential equations for a real function. The article is educational in nature and there are no new solutions of force-free equations obtained.

  5. Mapping Nanoscale Electromagnetic Near-Field Distributions Using Optical Forces

    CERN Document Server

    Huang, Fei; Mardy, Zahra; Burdett, Jonathan; Wickramasinghe, H Kumar

    2014-01-01

    We demonstrate the application of Atomic Force Microscopy (AFM) based optical force microscopy to map the optical near-fields with nanometer resolution, limited only by the AFM probe geometry. We map the electric field distributions of tightly focused laser beams with different polarizations and show that the experimentally measured data agrees well with the theoretical predictions from a dipole-dipole interaction model, thereby validating our approach. We further validate the proposed technique by evaluating the optical electric field scattered by a spherical nanoparticle by measuring the optical forces between the nanoparticle and gold coated AFM probe. The technique allows for wavelength independent, background free, thermal noise limited mechanical imaging of optical phenomenon with sensitivity limited by AFM performance. Optical forces due to both electric and magnetic dipole-dipole interactions can be measured using this technique.

  6. Drain Current Modulation of a Single Drain MOSFET by Lorentz Force for Magnetic Sensing Application

    Directory of Open Access Journals (Sweden)

    Prasenjit Chatterjee

    2016-08-01

    Full Text Available This paper reports a detailed analysis of the drain current modulation of a single-drain normal-gate n channel metal-oxide semiconductor field effect transistor (n-MOSFET under an on-chip magnetic field. A single-drain n-MOSFET has been fabricated and placed in the center of a square-shaped metal loop which generates the on-chip magnetic field. The proposed device designed is much smaller in size with respect to the metal loop, which ensures that the generated magnetic field is approximately uniform. The change of drain current and change of bulk current per micron device width has been measured. The result shows that the difference drain current is about 145 µA for the maximum applied magnetic field. Such changes occur from the applied Lorentz force to push out the carriers from the channel. Based on the drain current difference, the change in effective mobility has been detected up to 4.227%. Furthermore, a detailed investigation reveals that the device behavior is quite different in subthreshold and saturation region. A change of 50.24 µA bulk current has also been measured. Finally, the device has been verified for use as a magnetic sensor with sensitivity 4.084% (29.6 T−1, which is very effective as compared to other previously reported works for a single device.

  7. Lorentz force electrical impedance tomography using magnetic field measurements.

    Science.gov (United States)

    Zengin, Reyhan; Gençer, Nevzat Güneri

    2016-08-21

    In this study, magnetic field measurement technique is investigated to image the electrical conductivity properties of biological tissues using Lorentz forces. This technique is based on electrical current induction using ultrasound together with an applied static magnetic field. The magnetic field intensity generated due to induced currents is measured using two coil configurations, namely, a rectangular loop coil and a novel xy coil pair. A time-varying voltage is picked-up and recorded while the acoustic wave propagates along its path. The forward problem of this imaging modality is defined as calculation of the pick-up voltages due to a given acoustic excitation and known body properties. Firstly, the feasibility of the proposed technique is investigated analytically. The basic field equations governing the behaviour of time-varying electromagnetic fields are presented. Secondly, the general formulation of the partial differential equations for the scalar and magnetic vector potentials are derived. To investigate the feasibility of this technique, numerical studies are conducted using a finite element method based software. To sense the pick-up voltages a novel coil configuration (xy coil pairs) is proposed. Two-dimensional numerical geometry with a 16-element linear phased array (LPA) ultrasonic transducer (1 MHz) and a conductive body (breast fat) with five tumorous tissues is modeled. The static magnetic field is assumed to be 4 Tesla. To understand the performance of the imaging system, the sensitivity matrix is analyzed. The sensitivity matrix is obtained for two different locations of LPA transducer with eleven steering angles from [Formula: see text] to [Formula: see text] at intervals of [Formula: see text]. The characteristics of the imaging system are shown with the singular value decomposition (SVD) of the sensitivity matrix. The images are reconstructed with the truncated SVD algorithm. The signal-to-noise ratio in measurements is assumed 80 d

  8. Lorentz force electrical impedance tomography using magnetic field measurements

    Science.gov (United States)

    Zengin, Reyhan; Güneri Gençer, Nevzat

    2016-08-01

    In this study, magnetic field measurement technique is investigated to image the electrical conductivity properties of biological tissues using Lorentz forces. This technique is based on electrical current induction using ultrasound together with an applied static magnetic field. The magnetic field intensity generated due to induced currents is measured using two coil configurations, namely, a rectangular loop coil and a novel xy coil pair. A time-varying voltage is picked-up and recorded while the acoustic wave propagates along its path. The forward problem of this imaging modality is defined as calculation of the pick-up voltages due to a given acoustic excitation and known body properties. Firstly, the feasibility of the proposed technique is investigated analytically. The basic field equations governing the behaviour of time-varying electromagnetic fields are presented. Secondly, the general formulation of the partial differential equations for the scalar and magnetic vector potentials are derived. To investigate the feasibility of this technique, numerical studies are conducted using a finite element method based software. To sense the pick-up voltages a novel coil configuration (xy coil pairs) is proposed. Two-dimensional numerical geometry with a 16-element linear phased array (LPA) ultrasonic transducer (1 MHz) and a conductive body (breast fat) with five tumorous tissues is modeled. The static magnetic field is assumed to be 4 Tesla. To understand the performance of the imaging system, the sensitivity matrix is analyzed. The sensitivity matrix is obtained for two different locations of LPA transducer with eleven steering angles from -{{25}\\circ} to {{25}\\circ} at intervals of {{5}\\circ} . The characteristics of the imaging system are shown with the singular value decomposition (SVD) of the sensitivity matrix. The images are reconstructed with the truncated SVD algorithm. The signal-to-noise ratio in measurements is assumed 80 dB. Simulation studies

  9. Magnetic field sensor based on the Ampere's force using dual-polarization DBR fiber laser

    Science.gov (United States)

    Yao, Shuang; Zhang, Yang; Guan, Baiou

    2015-08-01

    A novel magnetic field sensor using distributed Bragg reflector (DBR) fiber laser by Ampere's force effect is proposed and experimentally demonstrated. The key sensing element, that is the dual-polarization DBR fiber laser, is fixed on the middle part of two copper plates which carry the current. Ampere's force is applied onto the coppers due to an external magnetic field generated by a DC solenoid. Thus, the lateral force from the coppers is converted to a corresponding beat frequency signal shift produced by the DBR laser. The electric current sensing is also realized by the same configuration and same principle simultaneously in an intuitive manner. Good agreement between the theory calculation and the experimental results is obtained, which shows a good linearity. This sensor's sensitivity to the magnetic field and to the electric current finally reaches ~258.92 kHz/mT and ~1.08727 MHz/A, respectively.

  10. Force-field compensation in a manual tracking task.

    Directory of Open Access Journals (Sweden)

    Valentina Squeri

    Full Text Available This study addresses force/movement control in a dynamic "hybrid" task: the master sub-task is continuous manual tracking of a target moving along an eight-shaped Lissajous figure, with the tracking error as the primary performance index; the slave sub-task is compensation of a disturbing curl viscous field, compatibly with the primary performance index. The two sub-tasks are correlated because the lateral force the subject must exert on the eight-shape must be proportional to the longitudinal movement speed in order to perform a good tracking. The results confirm that visuo-manual tracking is characterized by an intermittent control mechanism, in agreement with previous work; the novel finding is that the overall control patterns are not altered by the presence of a large deviating force field, if compared with the undisturbed condition. It is also found that the control of interaction-forces is achieved by a combination of arm stiffness properties and direct force control, as suggested by the systematic lateral deviation of the trajectories from the nominal path and the comparison between perturbed trials and catch trials. The coordination of the two sub-tasks is quickly learnt after the activation of the deviating force field and is achieved by a combination of force and the stiffness components (about 80% vs. 20%, which is a function of the implicit accuracy of the tracking task.

  11. Tailor-made force fields for crystal-structure prediction.

    Science.gov (United States)

    Neumann, Marcus A

    2008-08-14

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

  12. The harmonic force field and vibrational spectra of pyrrole

    Science.gov (United States)

    Xie, Yaoming; Fan, Kangnian; Boggs, James E.

    The complete harmonic vibrational force field of pyrrole has been calculated by the ab initio gradient method at the Hartree-Fock level using the 4-21 basis set. The force field was then scaled with a set of six factors transferred from benzene, and the vibrational spectrum of pyrrole was calculated. This a priori prediction, made with no reference to observations on pyrrole, agreed with the known experimental fundamental frequencies with a mean deviation of 12 cm-1 for in-plane modes and 20 cm-1 for out-of-plane modes except for the NH wagging and NH stretch. A new set of ten scale factors was next obtained by direct fitting of the computed force field to the observed pyrrole spectrum, producing the best force field obtainable by combined use of the theoretical and experimental information. This force field reproduced the entire pyrrole spectrum with mean deviations of 4·2 cm-1 (in-plane) and 5·9 cm-1 (out-of-plane). The spectra of three deuterated forms of pyrrole were also computed. Infrared absorption intensities were calculated and proved very useful in examining assignments of the two ring torsional modes and the CH stretching modes.

  13. Eddy current testing of metallic sheets with defects using force measurements

    Directory of Open Access Journals (Sweden)

    Brauer Hartmut

    2008-01-01

    Full Text Available The problem of determining defects in structures using eddy current methods was investigated. The goal of this work is to demonstrate that the forces generated by the eddy currents and acting back on the magnet system can be used to detect defects in the object. Numerical simulations and experimental investigations have been performed. This novel technique has been found to be sensitive enough to detect even deep defects in an Aluminium bar moving relative to the field-generating magnet system.

  14. Investigation of Multiscale Non-equilibrium Flow Dynamics Under External Force Field

    CERN Document Server

    Xiao, Tianbai

    2016-01-01

    The multiple scale non-equilibrium gaseous flow behavior under external force field is investigated. Both theoretical analysis based on the kinetic model equation and numerical study are presented to demonstrate the dynamic effect of external force on the flow evolution, especially on the non-equilibrium heat flux. The current numerical experiment is based on the well-balanced unified gas-kinetic scheme (UGKS), which presents accurate solutions in the whole flow regime from the continuum Navier-Stokes solution to the transition and free molecular ones. The heat conduction in the non-equilibrium regime due to the external forcing term is quantitatively investigated. In the lid-driven cavity flow study, due to the external force field the density distribution inside cavity gets stratified and a multiscale non-equilibrium flow transport appears in a single gas dynamic system. With the increment of external forcing term, the flow topological structure changes dramatically, and the temperature gradient, shearing s...

  15. Acoustic Doppler Current Profiler observations in the southern Caspian Sea: shelf currents and flow field off Freidoonkenar Bay, Iran

    Directory of Open Access Journals (Sweden)

    P. Ghaffari

    2009-12-01

    Full Text Available The results of offshore bottom-mounted ADCP measurements and wind records carried out from August to September 2003 in the coastal waters off Freidoonkenar Bay (FB in the south Caspian Sea (CS are examined in order to characterize the shelf motion, the steady current field and to determine the main driving forces of currents on the study area. Owing to closed basin and absence of the astronomical tide, the atmospheric forcing plays an important role in the flow field of the CS. The lasting regular sea breeze system is present almost throughout the year that performs motive force in diurnal and semi-diurnal bands similar to tides in other regions. In general, current field in the continental shelf could be separated into two distinguishable schemes, which in cross-shelf direction is dominated by high frequencies (1 cpd and higher frequencies, and in along-shelf orientation mostly proportional to lower frequencies in synoptic weather bands. Long-period wave currents, whose velocities are much greater than those of direct wind-induced currents, are dominating the current field in the continental shelf off FB. The propagation of the latter could be described in terms of shore-controlled waves that are remotely generated and travel across the shelf in the southern CS. It has also been shown that long term displacements in this area follow the classic cyclonic, circulation pattern in the southern CS.

  16. Acoustic Doppler Current Profiler observations in the southern Caspian Sea: shelf currents and flow field off Feridoonkenar Bay, Iran

    Directory of Open Access Journals (Sweden)

    P. Ghaffari

    2010-07-01

    Full Text Available The results of offshore bottom-mounted ADCP measurements and wind records carried out from August to September 2003 in the coastal waters off Feridoon-kenar Bay (FB in the south Caspian Sea (CS are examined in order to characterize the shelf motion, the steady current field and to determine the main driving forces of currents on the study area. Owing to closed basin and absence of the astronomical tide, the atmospheric forcing plays an important role in the flow field of the CS. The lasting regular sea breeze system is present almost throughout the year. This system performs the forcing in diurnal and semi-diurnal bands similar to tides in other regions. In general, current field in the continental shelf could be separated into two distinguishable schemes, which in cross-shelf direction is dominated by high frequencies (1 cpd and higher frequencies, and in along-shelf orientation mostly proportional to lower frequencies in synoptic weather bands. Long-period wave currents, whose velocities are much greater than those of direct wind-induced currents, dominates the current field in the continental shelf off FB. The propagation of the latter could be described in terms of shore-controlled waves that are remotely generated and travel across the shelf in the southern CS. It has also been shown that long term displacements in this area follow the classic cyclonic, circulation pattern in the southern CS.

  17. Magnetic Field, Force, and Inductance Computations for an Axially Symmetric Solenoid

    Science.gov (United States)

    Lane, John E.; Youngquist, Robert C.; Immer, Christopher D.; Simpson, James C.

    2001-01-01

    The pumping of liquid oxygen (LOX) by magnetic fields (B field), using an array of electromagnets, is a current topic of research and development at Kennedy Space Center, FL. Oxygen is paramagnetic so that LOX, like a ferrofluid, can be forced in the direction of a B field gradient. It is well known that liquid oxygen has a sufficient magnetic susceptibility that a strong magnetic gradient can lift it in the earth's gravitational field. It has been proposed that this phenomenon can be utilized in transporting (i.e., pumping) LOX not only on earth, but on Mars and in the weightlessness of space. In order to design and evaluate such a magnetic pumping system, it is essential to compute the magnetic and force fields, as well as inductance, of various types of electromagnets (solenoids). In this application, it is assumed that the solenoids are air wrapped, and that the current is essentially time independent.

  18. Spatial Confinement of Ultrasonic Force Fields in Microfluidic Channels

    DEFF Research Database (Denmark)

    Manneberg, O; Hagsäter, Melker; Svennebring, J;

    2009-01-01

    of the microfluidic channel. The channel segments are remotely actuated by the use of frequency-specific external transducers with refracting wedges placed on top of the chips. The force field in each channel segment is characterized by the use of micrometer-resolution particle image velocimetry ( micro......-PIV). The confinement of the ultrasonic fields during single-or dual-segment actuation, as well as the cross-talk between two adjacent. fields, is characterized and quantified. Our results show that the field confinement typically scales with the acoustic wavelength, and that the cross-talk is insignificant between...

  19. Field aligned current observations in the polar cusp ionosphere

    Science.gov (United States)

    Ledley, B. G.; Farthing, W. H.

    1973-01-01

    Vector magnetic field measurements made during a sounding rocket flight in the polar cusp ionosphere show field fluctuations in the lower F-region which are interpreted as being caused by the payload's passage through a structured field aligned current system. The field aligned currents have a characteristic horizontal scale size of one kilometer. Analysis of one large field fluctuation gives a current density of 0.0001 amp/m sq.

  20. Field-aligned current observations in the polar cusp ionosphere

    Science.gov (United States)

    Ledley, B. G.; Farthing, W. H.

    1974-01-01

    Vector magnetic field measurements made during a sounding rocket flight in the polar cusp ionosphere show field fluctuations in the lower F region that are interpreted as being caused by the passage of the payload through a structured field-aligned current system. The field-aligned currents have a characteristic horizontal scale size of about 1 km. Analysis of one large field fluctuation gives a current density of .001 A/sq m.

  1. Gravitational self-force in nonvacuum spacetimes: An effective field theory derivation

    Science.gov (United States)

    Zimmerman, Peter

    2015-09-01

    In this paper we investigate the motion of small compact objects in nonvacuum spacetimes using methods from effective field theory in curved spacetime. Although a vacuum formulation is sufficient in many astrophysical contexts, there are applications such as the role of the self-force in enforcing cosmic censorship in the context of the overcharging problem, which necessitate an extension into the nonvacuum regime. The defining feature of the self-force problem in nonvacuum spacetimes is the coupling between gravitational and nongravitational field perturbations. The formulation of the self-force problem for nonvacuum spacetimes was recently provided in simultaneous papers by Zimmerman and Poisson [Gravitational self-force in nonvacuum spacetimes, Phys. Rev. D 90, 084030 (2014)] and Linz, Friedmann, and Wiseman [Combined gravitational and electromagnetic self-force on charged particles in electrovac spacetimes, Phys. Rev. D 90, 084031 (2014)]. Here we distinguish ourselves by working with the effective action rather than the field equations. The formalism utilizes the multi-index notation developed by Zimmerman and Poisson [Gravitational self-force in nonvacuum spacetimes, Phys. Rev. D 90, 084030 (2014) to accommodate the coupling between the different fields. Using dimensional regularization, we arrive at a finite expression for the local self-force expressed in terms of multi-index quantities evaluated in the background spacetime. We then apply the formalism to compute the coupled gravitational self-force in two explicit cases. First, we calculate the self-force on a massive particle possessing scalar charge and moving in a scalarvac spacetime. We then derive an expression for the self-force on an electrically charged, massive particle moving in an electrovac spacetime. In both cases, the force is expressed as a sum of local terms involving tensors defined in the background spacetime and evaluated at the current position of the particle, as well as tail integrals

  2. A New Force-Matched Reactive Force Field for Bulk Water Under Extreme Thermodynamic Conditions

    Science.gov (United States)

    Fried, Laurence; Koziol, Lucas

    2015-06-01

    A many-body classical force field is presented for water under dissociative thermodynamic conditions. The force field is optimized by force-matching to ab initio molecular dynamics (AIMD) simulations calculated with Density Functional Theory (DFT). The force field contains short-ranged central and many-body over-coordination terms, and long-range Ewald electrostatics. It is optimized and tested on water at density 1.5 g/mL and 2000 K, which is approximately 10% dissociated according to DFT. Molecular dynamics simulations closely reproduce DFT radial distribution functions, as well as the distribution of wat and dissociation products. The calculated atomic self-diffusion constants appear about 50% lower than in DFT, although precise comparison is impossible due to the short timescale accessible to AIMD (about 20 ps). The force field is also compared to ReaxFF using the CHO parameter set of Chenowith et al. ReaxFF structural and dynamical properties are in overall fair agreement with DFT, although ReaxFF water is not dissociative at these conditions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  3. Mapping the force-field of a hydrogen bonded assembly

    Science.gov (United States)

    Moriarty, Philip

    2014-03-01

    Hydrogen-bonding underpins the structure, properties, and dynamics of a vast array of systems spanning a wide variety of scientific fields. From the striking complexity of the phase diagram of H2O and the elegance of base pair interactions in DNA, to the directionality inherent in supramolecular self-assembly at surfaces, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the H-bond, including the magnitude of the force and binding energy, force constant, and decay length associated with the interaction, have been vigorously debated for many decades. I will discuss how dynamic force microscopy (DFM) using a qPlus sensor can quantitatively map the tip-sample force-field for naphthalene tetracarboxylic diimide (NTCDI) molecules hydrogen-bonded in 2D assemblies. A comparison of experimental images and force spectra with their simulated counterparts from density functional theory calculations shows that image contrast due to intermolecular hydrogen bonds arises fundamentally from charge density depletion due to strong tip-sample interactions. Interpretation of DFM images of hydrogen bonds therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

  4. Force Structure Matters: The US Field Artillery in Operational Art

    Science.gov (United States)

    2015-05-23

    Force Structure Matters: The US Field Artillery in Operational Art A Monograph by MAJ Alex A. Aquino United States Army...The US Field Artillery in Operational Art 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) MAJ Alex A. Aquino... art . First, the monograph evaluates the fires capability requirements outlined in the US Army capstone concepts and assesses the effectiveness of the

  5. Charge transfer on porous silicon membranes studied by current-sensing atomic force microscopy

    Institute of Scientific and Technical Information of China (English)

    Bing Xia; Qiang Miao; Jie Chao; Shou Jun Xiao; Hai Tao Wang; Zhong Dang Xiao

    2008-01-01

    A visible rectification effect on the current-voltage curves of metal/porous silicon/p-silicon has been observed by currentsensing atomic force microscopy.The current-voltage curves of porous silicon membranes with different porosities,prepared through variation of etching current density for a constant time,indicate that a higher porosity results in a higher resistance and thus a lower rectification,until the current reaches a threshold at a porosity>55%.We propose that the conductance mode in the porous silicon membrane with porosities>55% is mainly a hopping mechanism between nano-crystallites and an inverse static electric field between the porous silicon and p-Si interface blocks the electron injection from porous silicon to p-Si,but with porosities <55%,electron flows through a direct continuous channel between nano-crystallites.

  6. Machine Learning of Accurate Energy-Conserving Molecular Force Fields

    CERN Document Server

    Chmiela, Stefan; Sauceda, Huziel E; Poltavsky, Igor; Schütt, Kristof; Müller, Klaus-Robert

    2016-01-01

    Using conservation of energy -- a fundamental property of closed classical and quantum mechanical systems -- we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential-energy surfaces of intermediate-size molecules with an accuracy of 0.3 kcal/mol for energies and 1 kcal/mol/{\\AA} for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations...

  7. Modeling Enzymatic Transition States by Force Field Methods

    DEFF Research Database (Denmark)

    Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank

    2009-01-01

    The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...

  8. Martini Coarse-Grained Force Field : Extension to DNA

    NARCIS (Netherlands)

    Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Akhshi, Parisa; Tieleman, D. Peter; Marrink, Siewert J.

    2015-01-01

    We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the nudeobas

  9. Martini Coarse-Grained Force Field : Extension to Carbohydrates

    NARCIS (Netherlands)

    Lopez, Cesar A.; Rzepiela, Andrzej J.; de Vries, Alex H.; Dijkhuizen, Lubbert; Huenenberger, Philippe H.; Marrink, Siewert J.

    2009-01-01

    We present an extension of the Martini coarse-grained force field to carbohydrates. The parametrization follows the same philosophy as was used previously for lipids and proteins, focusing on the reproduction of partitioning free energies of small compounds between polar and nonpolar phases. The

  10. Martini Coarse-Grained Force Field : Extension to DNA

    NARCIS (Netherlands)

    Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Akhshi, Parisa; Tieleman, D. Peter; Marrink, Siewert J.

    2015-01-01

    We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the nudeobas

  11. ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces.

    Science.gov (United States)

    Waldher, Benjamin; Kuta, Jadwiga; Chen, Samuel; Henson, Neil; Clark, Aurora E

    2010-09-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy-to-use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program. Copyright 2010 Wiley Periodicals, Inc.

  12. Local, Non-Geodesic, Timelike Currents in the Force-Free Magnetosphere of a Kerr Black Hole

    CERN Document Server

    Menon, Govind

    2014-01-01

    In this paper, we use previously developed exact solutions to present some of the curious features of a force-free magnetosphere in a Kerr background. More precisely, we obtain a hitherto unseen timelike current in the force-free magnetosphere that does not flow along a geodesic. The electromagnetic field in this case happens to be magnetically dominated. This too is a feature that has entered the literature for the first time. Changing the sign of a single parameter in our solutions generates a spacelike current that creates an electromagnetic field that is electrically dominated.

  13. Sustaining the US Air Force’s Force Support Career Field through Officer Workforce Planning

    Science.gov (United States)

    2012-07-01

    communities upon establishment of the Force Support officer career field. With the 38F career field merger and creation of the FSS, officers previously...section. As the development of a competency model typically entails significant investments of time and money , one should ideally first define the...potential workforce management and assignment shortcomings. Dues (2011) utilized a simulation tool to determine how dynamic endogenous and exogenous

  14. Optimization of force constants with an Urey-Bradley force field avoiding normal mode crossings.

    Science.gov (United States)

    Vivoni, A; Birke, R; Lombardi, J

    2001-03-01

    We present a method that simplifies the refinement of force constants in normal mode calculations and makes the results more reliable. The method avoids normal mode crossings by constraining the force constants during refinement. It was tested with pyrrole, imidazole, benzene, pyridine, pyrimidine, aniline and adenine using a Urey-Bradley force field. The global error of the frequency fit for these molecules was 0.61%. The method reproduced with fewer parameters the accuracy of similar calculations of the single ring aromatic compounds. It improved the accuracy and isotopic shifts of previous empirical calculations of adenine by 40%. The C-C and C-N stretchings differed by less than 7% from the values of force constant-bond length empirical relations.

  15. Machine learning of accurate energy-conserving molecular force fields

    Science.gov (United States)

    Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schütt, Kristof T.; Müller, Klaus-Robert

    2017-01-01

    Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol−1 for energies and 1 kcal mol−1 Å̊−1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods. PMID:28508076

  16. Various aspects of magnetic field influence on forced convection

    Directory of Open Access Journals (Sweden)

    Pleskacz Lukasz

    2016-01-01

    Full Text Available Flows in the channels of various geometry can be found everywhere in industrial or daily life applications. They are used to deliver media to certain locations or they are the place where heat may be exchanged. For Authors both points of view are interesting. The enhancement methods for heat transfer during the forced convection are demanded due to a technological development and tendency to miniaturization. At the same time it is also worth to find mechanisms that would help to avoid negative effects like pressure losses or sedimentation in the channel flows. This paper shows and discuss various aspects of magnetic field influence on forced convection. A mathematical model consisted of the mass, momentum and energy conservation equations. In the momentum conservation equation magnetic force term was included. In order to calculate this magnetic force Biot-Savart’s law was utilized. Numerical analysis was performed with the usage of commonly applied software. However, userdefined functions were implemented. The results revealed that both temperature and velocity fields were influenced by the strong magnetic field.

  17. Particle energization in a chaotic force-free magnetic field

    Science.gov (United States)

    Li, Xiaocan; Li, Gang; Dasgupta, Brahmananda

    2015-04-01

    A force-free field (FFF) is believed to be a reasonable description of the solar corona and in general a good approximation for low-beta plasma. The equations describing the magnetic field of FFF is similar to the ABC fluid equations which has been demonstrated to be chaotic. This implies that charged particles will experience chaotic magnetic field in the corona. Here, we study particle energization in a time-dependent FFF using a test particle approach. An inductive electric field is introduced by turbulent motions of plasma parcels. We find efficient particle acceleration with power-law like particle energy spectra. The power-law indices depend on the amplitude of plasma parcel velocity field and the spatial scales of the magnetic field fluctuation. The spectra are similar for different particle species. This model provide a possible mechanism for seed population generation for particle acceleration by, e.g., CME-driven shocks. Generalization of our results to certain non-force-free-field (NFFF) is straightforward as the sum of two or multiple FFFs naturally yield NFFF.

  18. First use of synoptic vector magnetograms for global nonlinear force free coronal magnetic field models

    CERN Document Server

    Tadesse, Tilaye; Gosain, S; MacNeice, P; Pevtsov, Alexei A

    2013-01-01

    The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently there are several modelling techniques being used to calculate three-dimension of the field lines into the solar atmosphere. For the first time, synoptic maps of photospheric vector magnetic field synthesized from Vector Spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. We solve the nonlinear force-free field equations using optimizatio...

  19. Atomistic force field for alumina fit to density functional theory.

    Science.gov (United States)

    Sarsam, Joanne; Finnis, Michael W; Tangney, Paul

    2013-11-28

    We present a force field for bulk alumina (Al2O3), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.

  20. Current Air Force Combat Search and Rescue Challenges

    Science.gov (United States)

    2009-02-12

    keep patients alive that had holes through them from RPGs, shrapnel, 7.62, and multiple amputations ...Army MEDEVAC birds have similar countermeasures to Air Force Pavehawks, but lack any door guns whatsoever.14 The Pavehawks, flying with mini...with the Task Force TOC as they hit checkpoints, giving ETAs and routing for the next leg . Other‟s have Personnel Locator Beacons (PLBs), SATPHONEs

  1. Current status of the polyamine research field.

    Science.gov (United States)

    Pegg, Anthony E; Casero, Robert A

    2011-01-01

    This chapter provides an overview of the polyamine field and introduces the 32 other chapters that make up this volume. These chapters provide a wide range of methods, advice, and background relevant to studies of the function of polyamines, the regulation of their content, their role in disease, and the therapeutic potential of drugs targeting polyamine content and function. The methodology provided in this new volume will enable laboratories already working in this area to expand their experimental techniques and facilitate the entry of additional workers into this rapidly expanding field.

  2. A Two-Fluid Study of Oblique Tearing Modes in a Force-Free Current Sheet

    CERN Document Server

    Akcay, Cihan; Lukin, Vyacheslav S; Liu, Yi-Hsin

    2016-01-01

    Kinetic simulations have demonstrated that three-dimensional reconnection in collisionless regimes proceeds through the formation and interaction of magnetic flux ropes, which are generated due to the growth of tearing instabilities at multiple resonance surfaces. Since kinetic simulations are intrinsically expensive, it is desirable to explore the feasibility of reduced two-fluid models to capture this complex evolution, particularly, in the strong guide field regime, where two-fluid models are better justified. With this goal in mind, this paper compares the evolution of the collisionless tearing instability in a force-free current sheet with a two-fluid model and fully kinetic simulations. Our results indicate that the most unstable modes are oblique for guide fields larger than the reconnecting field, in agreement with the kinetic results. The standard two-fluid tearing theory is extended to address the tearing instability at oblique angles. The resulting theory yields a flat oblique spectrum and underest...

  3. Non-Markovian Brownian motion in a magnetic field and time-dependent force fields

    Science.gov (United States)

    Hidalgo-Gonzalez, J. C.; Jiménez-Aquino, J. I.; Romero-Bastida, M.

    2016-11-01

    This work focuses on the derivation of the velocity and phase-space generalized Fokker-Planck equations for a Brownian charged particle embedded in a memory thermal bath and under the action of force fields: a constant magnetic field and arbitrary time-dependent force fields. To achieve the aforementioned goal we use a Gaussian but non-Markovian generalized Langevin equation with an arbitrary friction memory kernel. In a similar way, the generalized diffusion equation in the zero inertia limit is also derived. Additionally we show, in the absence of the time-dependent external forces, that, if the fluctuation-dissipation relation of the second kind is valid, then the generalized Langevin dynamics associated with the charged particle reaches a stationary state in the large-time limit. The consistency of our theoretical results is also verified when they are compared with those derived in the absence of the force fields and in the Markovian case.

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

    Science.gov (United States)

    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.

  5. Electric fields associated with transient surface currents

    DEFF Research Database (Denmark)

    McAllister, Iain Wilson

    1992-01-01

    The boundary condition to be fulfilled by the potential functions associated with a transient surface current is derived and expressed in terms of generalized orthogonal coordinates. From the analysis, it can be deduced that the use of the method of separation of variables is restricted to three ...

  6. Field measurement of basal forces generated by erosive debris flows

    Science.gov (United States)

    McCoy, S.W.; Tucker, G.E.; Kean, J.W.; Coe, J.A.

    2013-01-01

    It has been proposed that debris flows cut bedrock valleys in steeplands worldwide, but field measurements needed to constrain mechanistic models of this process remain sparse due to the difficulty of instrumenting natural flows. Here we present and analyze measurements made using an automated sensor network, erosion bolts, and a 15.24 cm by 15.24 cm force plate installed in the bedrock channel floor of a steep catchment. These measurements allow us to quantify the distribution of basal forces from natural debris‒flow events that incised bedrock. Over the 4 year monitoring period, 11 debris‒flow events scoured the bedrock channel floor. No clear water flows were observed. Measurements of erosion bolts at the beginning and end of the study indicated that the bedrock channel floor was lowered by 36 to 64 mm. The basal force during these erosive debris‒flow events had a large‒magnitude (up to 21 kN, which was approximately 50 times larger than the concurrent time‒averaged mean force), high‒frequency (greater than 1 Hz) fluctuating component. We interpret these fluctuations as flow particles impacting the bed. The resulting variability in force magnitude increased linearly with the time‒averaged mean basal force. Probability density functions of basal normal forces were consistent with a generalized Pareto distribution, rather than the exponential distribution that is commonly found in experimental and simulated monodispersed granular flows and which has a lower probability of large forces. When the bed sediment thickness covering the force plate was greater than ~ 20 times the median bed sediment grain size, no significant fluctuations about the time‒averaged mean force were measured, indicating that a thin layer of sediment (~ 5 cm in the monitored cases) can effectively shield the subjacent bed from erosive impacts. Coarse‒grained granular surges and water‒rich, intersurge flow had very similar basal force distributions despite

  7. Physical Limitations of Empirical Field Models: Force Balance and Plasma Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Sorin Zaharia; C.Z. Cheng

    2002-06-18

    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 be 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.

  8. Mutual Inductance and Magnetic Force Calculations for Bitter Disk Coil (Pancake) with Nonlinear Radial Current and Filamentary Circular Coil with Azimuthal Current

    OpenAIRE

    Slobodan Babic; Cevdet Akyel

    2016-01-01

    Bitter coils are electromagnets used for the generation of extremely strong magnetic fields superior to 30 T. In this paper we calculate the mutual inductance and the magnetic force between Bitter disk (pancake) coil with the nonlinear radial current and the circular filamentary coil with the azimuthal current. The close form expressed over complete elliptic integrals of the first and second kind as well as Heuman’s Lambda function is obtained for this configuration either for the mutual indu...

  9. A method for estimating tokamak poloidal field coil currents which incorporates engineering constraints

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, W.A.

    1990-05-01

    This thesis describes the development of a design tool for the poloidal field magnet system of a tokamak. Specifically, an existing program for determining the poloidal field coil currents has been modified to: support the general case of asymmetric equilibria and coil sets, determine the coil currents subject to constraints on the maximum values of those currents, and determine the coil currents subject to limits on the forces those coils may carry. The equations representing the current limits and coil force limits are derived and an algorithm based on Newton's method is developed to determine a set of coil currents which satisfies those limits. The resulting program allows the designer to quickly determine whether or not a given coil set is capable of supporting a given equilibrium. 25 refs.

  10. Mapping the force field of a hydrogen-bonded assembly

    Science.gov (United States)

    Sweetman, A. M.; Jarvis, S. P.; Sang, Hongqian; Lekkas, I.; Rahe, P.; Wang, Yu; Wang, Jianbo; Champness, N. R.; Kantorovich, L.; Moriarty, P.

    2014-05-01

    Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic force microscopy (DFM) to quantitatively map the tip-sample force field for naphthalene tetracarboxylic diimide molecules hydrogen-bonded in two-dimensional assemblies. A comparison of experimental images and force spectra with their simulated counterparts shows that intermolecular contrast arises from repulsive tip-sample interactions whose interpretation can be aided via an examination of charge density depletion across the molecular system. Interpreting DFM images of hydrogen-bonded systems therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

  11. Modeling Enzymatic Transition States by Force Field Methods

    DEFF Research Database (Denmark)

    Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank

    2009-01-01

    The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...... by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part...... of this variation is due to changes in the enzyme structure at distances more than 5 Å from the active site. There are significant differences between the results obtained by pure quantum methods and those from mixed quantum and molecular mechanics methods....

  12. Tuning the Mass of Chameleon Fields in Casimir Force Experiments

    CERN Document Server

    Brax, Ph; Davis, A C; Shaw, D J; Iannuzzi, D

    2010-01-01

    We have calculated the chameleon pressure between two parallel plates in the presence of an intervening medium that affects the mass of the chameleon field. As intuitively expected, the gas in the gap weakens the chameleon interaction mechanism with a screening effect that increases with the plate separation and with the density of the intervening medium. This phenomenon might open up new directions in the search of chameleon particles with future long range Casimir force experiments.

  13. ON THE FORCE-FREE NATURE OF PHOTOSPHERIC SUNSPOT MAGNETIC FIELDS AS OBSERVED FROM HINODE (SOT/SP)

    Energy Technology Data Exchange (ETDEWEB)

    Tiwari, Sanjiv Kumar, E-mail: tiwari@mps.mpg.de [Udaipur Solar Observatory, Physical Research Laboratory, Dewali, Bari Road, Udaipur 313 001 (India)

    2012-01-01

    A magnetic field is force-free if there is no interaction between it and the plasma in the surrounding atmosphere, i.e., electric currents are aligned with the magnetic field, giving rise to zero Lorentz force. The computation of various magnetic parameters, such as magnetic energy (using the virial theorem), gradient of twist of sunspot magnetic fields (computed from the force-free parameter {alpha}), and any kind of extrapolation, heavily hinges on the force-free approximation of the photospheric sunspot magnetic fields. Thus, it is of vital importance to inspect the force-free behavior of sunspot magnetic fields. The force-free nature of sunspot magnetic fields has been examined earlier by some researchers, ending with incoherent results. Accurate photospheric vector field measurements with high spatial resolution are required to inspect the force-free nature of sunspots. For this purpose, we use several vector magnetograms of high spatial resolution obtained from the Solar Optical Telescope/Spectro-Polarimeter on board Hinode. Both the necessary and sufficient conditions for force-free nature are examined by checking the global and local nature of equilibrium magnetic forces over sunspots. We find that sunspot magnetic fields are not very far from the force-free configuration, although they are not completely force-free on the photosphere. The umbral and inner penumbral fields are more force-free than the middle and outer penumbral fields. During their evolution, sunspot magnetic fields are found to maintain their proximity to force-free field behavior. Although a dependence of net Lorentz force components is seen on the evolutionary stages of the sunspots, we do not find a systematic relationship between the nature of sunspot magnetic fields and the associated flare activity. Further, we examine whether the fields at the photosphere follow linear or nonlinear force-free conditions. After examining this in various complex and simple sunspots, we conclude that

  14. [Current problems of information technologies application for forces medical service].

    Science.gov (United States)

    Ivanov, V V; Korneenkov, A A; Bogomolov, V D; Borisov, D N; Rezvantsev, M V

    2013-06-01

    The modern information technologies are the key factors for the upgrading of forces medical service. The aim of this article is the analysis of prospective information technologies application for the upgrading of forces medical service. The authors suggested 3 concepts of information support of Russian military health care on the basis of data about information technologies application in the foreign armed forces, analysis of the regulatory background, prospects of military-medical service and gathered experience of specialists. These three concepts are: development of united telecommunication network of the medical service of the Armed Forces of the Russian Federation medical service, working out and implementation of standard medical information systems for medical units and establishments, monitoring the military personnel health state and military medical service resources. It is noted that on the assumption of sufficient centralized financing and industrial implementation of the military medical service prospective information technologies, by the year 2020 the united information space of the military medical service will be created and the target information support effectiveness will be achieved.

  15. Molecular simulations of primary alkanolamines using an extendable force field.

    Science.gov (United States)

    Simond, Mickaël R; Ballerat-Busserolles, Karine; Coxam, Jean-Yves; Pádua, Agílio A H

    2012-12-07

    A classical force field is proposed for the molecular simulation of primary alkanolamines containing a NH(2)-C-C-OH backbone. A method is devised to take into account the polar (H-bonding) environment of the alkanolamines by calculating electrostatic charges in the presence of explicit solvent molecules. The force field does not use a universal set of charges, but is rather constructed by following a general method for obtaining specific charges for the different alkanolamines. The model is parameterized on the two simplest primary alkanolamines and then validated by calculating thermodynamic properties of five other molecules. Experimental liquid densities and enthalpies of vaporization are also reported in order to complete existing literature data. The predicted ability of the force field is evaluated by comparing the simulation results with experimental densities and enthalpies of vaporization. Densities are predicted with an uncertainty of 1.5 % and enthalpies of vaporization with an uncertainty of 1 kJ mol(-1). A decomposition of the interaction energy into electrostatic and repulsive-dispersive interactions and an analysis of hydrogen-bond statistics lead to a complex picture. Some terms of these interactions are related to the molecular structure in a clear way, others are not. The results provide insights into the structure-property relations that contribute to a better description of the thermodynamic properties of alkanolamines.

  16. Accurate Force Field Development for Modeling Conjugated Polymers.

    Science.gov (United States)

    DuBay, Kateri H; Hall, Michelle Lynn; Hughes, Thomas F; Wu, Chuanjie; Reichman, David R; Friesner, Richard A

    2012-11-13

    The modeling of the conformational properties of conjugated polymers entails a unique challenge for classical force fields. Conjugation imposes strong constraints upon bond rotation. Planar configurations are favored, but the concomitantly shortened bond lengths result in moieties being brought into closer proximity than usual. The ensuing steric repulsions are particularly severe in the presence of side chains, straining angles, and stretching bonds to a degree infrequently found in nonconjugated systems. We herein demonstrate the resulting inaccuracies by comparing the LMP2-calculated inter-ring torsion potentials for a series of substituted stilbenes and bithiophenes to those calculated using standard classical force fields. We then implement adjustments to the OPLS-2005 force field in order to improve its ability to model such systems. Finally, we show the impact of these changes on the dihedral angle distributions, persistence lengths, and conjugation length distributions observed during molecular dynamics simulations of poly[2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene] (MEH-PPV) and poly 3-hexylthiophene (P3HT), two of the most widely used conjugated polymers.

  17. WAVE CURRENT FORCES ON THE PILE GROUP OF BASE FOUNDATION FOR THE EAST SEA BRIDGE, CHINA

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    On the basis of the two structures of the bridge foundation designed for the East Sea Bridge, the wave current forces on four types of oblique piles, the pile group and the single piles at different positions in the pile group considering the effect of the super structures were experimentally investigated. The relationship between the wave current forces and the associated wave parameters, and the comparison of the wave current forces on the pile groups and the single piles were systematically analyzed. The group effectiveness and the reduction coefficient for the wave current forces on the group were examined for engineering design.

  18. Relation between magnetic fields and electric currents in plasmas

    Directory of Open Access Journals (Sweden)

    V. M. Vasyliunas

    2005-10-01

    Full Text Available Maxwell's equations allow the magnetic field B to be calculated if the electric current density J is assumed to be completely known as a function of space and time. The charged particles that constitute the current, however, are subject to Newton's laws as well, and J can be changed by forces acting on charged particles. Particularly in plasmas, where the concentration of charged particles is high, the effect of the electromagnetic field calculated from a given J on J itself cannot be ignored. Whereas in ordinary laboratory physics one is accustomed to take J as primary and B as derived from J, it is often asserted that in plasmas B should be viewed as primary and J as derived from B simply as (c/4π∇×B. Here I investigate the relation between ∇×B and J in the same terms and by the same method as previously applied to the MHD relation between the electric field and the plasma bulk flow vmv2001: assume that one but not the other is present initially, and calculate what happens. The result is that, for configurations with spatial scales much larger than the electron inertial length λe, a given ∇×B produces the corresponding J, while a given J does not produce any ∇×B but disappears instead. The reason for this can be understood by noting that ∇×B≠4π/cJ implies a time-varying electric field (displacement current which acts to change both terms (in order to bring them toward equality; the changes in the two terms, however, proceed on different time scales, light travel time for B and electron plasma period for J, and clearly the term changing much more slowly is the one that survives. (By definition, the two time scales are equal at λe. On larger scales, the evolution of B (and hence also of ∇×B is governed by

  19. Secondary Structure of Rat and Human Amylin across Force Fields.

    Directory of Open Access Journals (Sweden)

    Kyle Quynn Hoffmann

    Full Text Available The aggregation of human amylin has been strongly implicated in the progression of Type II diabetes. This 37-residue peptide forms a variety of secondary structures, including random coils, α-helices, and β-hairpins. The balance between these structures depends on the chemical environment, making amylin an ideal candidate to examine inherent biases in force fields. Rat amylin differs from human amylin by only 6 residues; however, it does not form fibrils. Therefore it provides a useful complement to human amylin in studies of the key events along the aggregation pathway. In this work, the free energy of rat and human amylin was determined as a function of α-helix and β-hairpin content for the Gromos96 53a6, OPLS-AA/L, CHARMM22/CMAP, CHARMM22*, Amberff99sb*-ILDN, and Amberff03w force fields using advanced sampling techniques, specifically bias exchange metadynamics. This work represents a first systematic attempt to evaluate the conformations and the corresponding free energy of a large, clinically relevant disordered peptide in solution across force fields. The NMR chemical shifts of rIAPP were calculated for each of the force fields using their respective free energy maps, allowing us to quantitatively assess their predictions. We show that the predicted distribution of secondary structures is sensitive to the choice of force-field: Gromos53a6 is biased towards β-hairpins, while CHARMM22/CMAP predicts structures that are overly α-helical. OPLS-AA/L favors disordered structures. Amberff99sb*-ILDN, AmberFF03w and CHARMM22* provide the balance between secondary structures that is most consistent with available experimental data. In contrast to previous reports, our findings suggest that the equilibrium conformations of human and rat amylin are remarkably similar, but that subtle differences arise in transient alpha-helical and beta-strand containing structures that the human peptide can more readily adopt. We hypothesize that these transient

  20. Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2009-03-01

    Full Text Available The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

  1. The effect of Birkeland currents on magnetic field topology

    Science.gov (United States)

    Peroomian, Vahe; Lyons, Larry R.; Schulz, Michael

    1996-01-01

    A technique was developed for the inclusion of large scale magnetospheric current systems in magnetic field models. The region 1 and 2 Birkeland current systems are included in the source surface model of the terrestrial magnetosphere. The region 1 and 2 Birkeland currents are placed in the model using a series of field aligned, infinitely thin wire segments. The normal component of the magnetic field from these currents is calculated on the surface of the magnetopause and shielded using image current carrying wires placed outside of the magnetosphere. It is found that the inclusion of the Birkeland currents in the model results in a northward magnetic field in the near-midnight tail, leading to the closure of previously open flux in the tail, and a southward magnetic field in the flanks. A sunward shift in the separatrix is observed.

  2. Forcing and Variability of Non-Stationary Rip Currents

    Science.gov (United States)

    Long, Joseph W.; H.T. Özkan-Haller,

    2016-01-01

    Surface wave transformation and the resulting nearshore circulation along a section of coast with strong alongshore bathymetric gradients outside the surf zone are modeled for a consecutive 4 week time period. The modeled hydrodynamics are compared to in situ measurements of waves and currents collected during the Nearshore Canyon Experiment and indicate that for the entire range of observed conditions, the model performance is similar to other studies along this stretch of coast. Strong alongshore wave height gradients generate rip currents that are observed by remote sensing data and predicted qualitatively well by the numerical model. Previous studies at this site have used idealized scenarios to link the rip current locations to undulations in the offshore bathymetry but do not explain the dichotomy between permanent offshore bathymetric features and intermittent rip current development. Model results from the month-long simulation are used to track the formation and location of rip currents using hourly statistics, and results show that the direction of the incoming wave energy strongly controls whether rip currents form. In particular, most of the offshore wave spectra were bimodal and we find that the ratio of energy contained in each mode dictates rip current development, and the alongshore rip current position is controlled by the incident wave period. Additionally, model simulations performed with and without updating the nearshore morphology yield no significant change in the accuracy of the predicted surf zone hydrodyanmics indicating that the large-scale offshore features (e.g., submarine canyon) predominately control the nearshore wave-circulation system.

  3. Accurate Interatomic Force Fields via Machine Learning with Covariant Kernels

    CERN Document Server

    Glielmo, Aldo; De Vita, Alessandro

    2016-01-01

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

  4. Accurate interatomic force fields via machine learning with covariant kernels

    Science.gov (United States)

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

    2017-06-01

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

  5. Active contour model based on force field analysis

    Institute of Scientific and Technical Information of China (English)

    HOU Zhi-qiang; HAN Chong-zhao

    2006-01-01

    The traditional snake initial contour should be close to the true boundary of an object of interest in an image;otherwise,an incorrect result will be obtained.Next,active contours have difficulties progressing into boundary concavities.Moreover,the traditional snake as well as almost all of its improved methods can be easily obtained from the local minimum because snake models are nonconvex.An active contour model based on force field analysis (FFA),namely,FFA snake model,is presented in this paper.Based on analyzing force distribution rules of the distance potential force field,a standard is introduced here to distinguish the false one from contour points.The result is not considered as the final solution when the snake energy is minimal.Furthermore,estimation and calculation should be made according to the established standard;only then can the result be considered final.Thus,the snake is prevented from running into the local minimum.The simulation results show that the FFA snake model has a large capture range and can move a snake into the boundary concavities,and that it is able to obtain the object of interest's contour precisely.Compared with the gradient vector flow snake,this new model has a low computational cost.

  6. Experimental Study on Current Decay Characteristics of Persistent Current HTS Magnet by Alternating Magnetic Field

    Science.gov (United States)

    Park, Young Gun; Lee, Chang Young; Hwang, Young Jin; Lee, Woo Seung; Lee, Jiho; Jo, Hyun Chul; Chung, Yoon Do; Ko, Tae Kuk

    This paper deals with a current decay characteristics of a high temperature superconducting (HTS) magnet operated in persistent current mode (PCM). In superconducting synchronous machine applications such as linear synchronous motor (LSM), the superconducting coil is designed to operate in the PCM to obtain steady magnetic field with DC transport current. This superconducting magnet operates on a direct current, but it can be exposed to alternating magnetic field due to the armature winding. When the magnet is subjected to an external time-varying magnetic field, it is possible to result in a decay of the current in PCM system due to AC loss. In this research, a PCM system with armature coil which generates time-varying magnetic field was fabricated to verify current decay characteristics by external alternating magnetic field. The current decay rate was measured by using a hall sensor as functions of amplitude and frequency of armature coil.

  7. Origin of current-induced forces in an atomic gold wire: A first-principles study

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Stokbro, Kurt; Taylor, Jeremy Philip;

    2003-01-01

    We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related...

  8. Nonlinear gravitational self-force: Field outside a small body

    Science.gov (United States)

    Pound, Adam

    2012-10-01

    A small extended body moving through an external spacetime gαβ creates a metric perturbation hαβ, which forces the body away from geodesic motion in gαβ. The foundations of this effect, called the gravitational self-force, are now well established, but concrete results have mostly been limited to linear order. Accurately modeling the dynamics of compact binaries requires proceeding to nonlinear orders. To that end, I show how to obtain the metric perturbation outside the body at all orders in a class of generalized wave gauges. In a small buffer region surrounding the body, the form of the perturbation can be found analytically as an expansion for small distances r from a representative worldline. Given only a specification of the body’s multipole moments, the field obtained in the buffer region suffices to find the metric everywhere outside the body via a numerical puncture scheme. Following this procedure at first and second order, I calculate the field in the buffer region around an arbitrarily structured compact body at sufficiently high order in r to numerically implement a second-order puncture scheme, including effects of the body’s spin. I also define nth-order (local) generalizations of the Detweiler-Whiting singular and regular fields and show that in a certain sense, the body can be viewed as a skeleton of multipole moments.

  9. A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Morante, S., E-mail: morante@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Rossi, G.C., E-mail: rossig@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome (Italy)

    2017-02-15

    We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

  10. A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

    Science.gov (United States)

    Morante, S.; Rossi, G. C.

    2017-02-01

    We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg-Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann-Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

  11. Velocity measurements and concentration field visualizations in copper electrolysis under the influence of Lorentz forces and buoyancy

    Science.gov (United States)

    Weier, T.; Cierpka, C.; Huller, J.; Gerbeth, G.

    2006-12-01

    Velocity measurements and shadowgraph visualizations for copper electrolysis under the influence of a magnetic field are reported. Experiments in a rectangular cell show the expected strong correlation between flow features and limiting current density. The flow can be understood as driven by the interplay of Lorentz force and buoyancy. For a cylindrical cell with only slightly non-parallel electric and magnetic field lines, the presence and importance of the Lorentz force is demonstrated by velocity measurements. Figs 6, Refs 13.

  12. Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

    CERN Document Server

    Boese, A D; Martin, Jan M.L.

    2003-01-01

    Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.

  13. Conserved currents for electromagnetic fields in the Kerr spacetime

    Science.gov (United States)

    Grant, Alexander; Flanagan, Eanna

    2017-01-01

    For any classical linear Lagrangian field theory, the symplectic product provides a conserved current that is bilinear on the space of solutions. Given a linear mapping from the space of solutions into itself, a ``symmetry operator'', one can therefore generate quadratic conserved currents for any linear classical field theory. We apply this procedure to the case of electromagnetism on a Kerr background, showing that this procedure can generate the conserved currents given by Andersson, Bäckdahl, and Blue, as well as two new conserved currents. These currents reduce to the sum of (positive powers of) the Carter constants of the photons in the geometric optics limit, and generalize the current for scalar fields discovered by Carter. We furthermore show that the fluxes of these new currents through null infinity and the horizon are finite.

  14. Current-induced forces in mesoscopic systems: A scattering-matrix approach

    Directory of Open Access Journals (Sweden)

    Niels Bode

    2012-02-01

    Full Text Available Nanoelectromechanical systems are characterized by an intimate connection between electronic and mechanical degrees of freedom. Due to the nanoscopic scale, current flowing through the system noticeably impacts upons the vibrational dynamics of the device, complementing the effect of the vibrational modes on the electronic dynamics. We employ the scattering-matrix approach to quantum transport in order to develop a unified theory of nanoelectromechanical systems out of equilibrium. For a slow mechanical mode the current can be obtained from the Landauer–Büttiker formula in the strictly adiabatic limit. The leading correction to the adiabatic limit reduces to Brouwer’s formula for the current of a quantum pump in the absence of a bias voltage. The principal results of the present paper are the scattering-matrix expressions for the current-induced forces acting on the mechanical degrees of freedom. These forces control the Langevin dynamics of the mechanical modes. Specifically, we derive expressions for the (typically nonconservative mean force, for the (possibly negative damping force, an effective “Lorentz” force that exists even for time-reversal-invariant systems, and the fluctuating Langevin force originating from Nyquist and shot noise of the current flow. We apply our general formalism to several simple models that illustrate the peculiar nature of the current-induced forces. Specifically, we find that in out-of-equilibrium situations the current-induced forces can destabilize the mechanical vibrations and cause limit-cycle dynamics.

  15. Morphology and current-voltage characteristics of nanostructured pentacene thin films probed by atomic force microscopy.

    Science.gov (United States)

    Zorba, S; Le, Q T; Watkins, N J; Yan, L; Gao, Y

    2001-09-01

    Atomic force microscopy was used to study the growth modes (on SiO2, MoS2, and Au substrates) and the current-voltage (I-V) characteristics of organic semiconductor pentacene. Pentacene films grow on SiO2 substrate in a layer-by-layer manner with full coverage at an average thickness of 20 A and have the highest degree of molecular ordering with large dendritic grains among the pentacene films deposited on the three different substrates. Films grown on MoS2 substrate reveal two different growth modes, snowflake-like growth and granular growth, both of which seem to compete with each other. On the other hand, films deposited on Au substrate show granular structure for thinner coverages (no crystal structure) and dendritic growth for higher coverages (crystal structure). I-V measurements were performed with a platinum tip on a pentacene film deposited on a Au substrate. The I-V curves on pentacene film reveal symmetric tunneling type character. The field dependence of the current indicates that the main transport mechanism at high field intensities is hopping (Poole-Frenkel effect). From these measurements, we have estimated a field lowering coefficient of 9.77 x 10(-6) V-1/2 m1/2 and an ideality factor of 18 for pentacene.

  16. The Chiral Anomaly, Dirac and Weyl Semimetals, and Force-Free Magnetic Fields

    CERN Document Server

    Marsh, Gerald E

    2016-01-01

    The chiral anomaly is a purely quantum mechanical phenomenon that has a long history dating back to the late 1960s. Surprisingly, it has recently made a macroscopic appearance in condensed matter physics. A brief introduction to the relevant features of this anomaly is given and it is shown that its appearance in condensed matter systems must involve force-free magnetic fields, which may help explain the long current relaxation times in Dirac and Weyl semimetals.

  17. Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields.

    Science.gov (United States)

    Curioni, Alessandro; Mordasini, Tiziana; Andreoni, Wanda

    2004-12-01

    A methodology aimed at improving the accuracy of current docking-scoring procedures is proposed, and validated through detailed tests of its performance in predicting the activity of HIV-1 protease inhibitors. This methodology is based on molecular dynamics simulations using a force field whose effective charges are refined by means of a novel procedure that relies on quantum-mechanical calculations and preserves the internal consistency of the parameterization scheme.

  18. Spin-orbit coupling, spin currents and emergent gauge fields in solids

    Energy Technology Data Exchange (ETDEWEB)

    Sa, Debanand [Department of Physics, Banaras Hindu University, Varanasi -221005 (India)

    2012-07-23

    The role of spin-orbit interaction has been exploited to construct an emergent gauge theory in solids. It has been shown that the charge and spin currents in such a solid form a SU(2) Multiplication-Sign U(1) gauge theory. The lack of gauge symmetry in the SU(2) sector and as a consequence, the non-conservation of spin is spelled out. The phenomenon of spin motive force and spin Hall effect is discussed. The importance of such force in the mesoscopic transport as well as Aharonov-Casher effect is outlined. It is shown that the spin currents in such a theory become the source of electric field.

  19. Spin-orbit coupling, spin currents and emergent gauge fields in solids

    Science.gov (United States)

    Sa, Debanand

    2012-07-01

    The role of spin-orbit interaction has been exploited to construct an emergent gauge theory in solids. It has been shown that the charge and spin currents in such a solid form a SU(2)×U(1) gauge theory. The lack of gauge symmetry in the SU(2) sector and as a consequence, the non-conservation of spin is spelled out. The phenomenon of spin motive force and spin Hall effect is discussed. The importance of such force in the mesoscopic transport as well as Aharonov-Casher effect is outlined. It is shown that the spin currents in such a theory become the source of electric field.

  20. Stray Field Reduction in ALS Eddy Current Septum Magnets

    CERN Document Server

    Shuman, Derek; Prestemon, Soren; Schlüter, Ross D; Steier, Christoph; Stover, Gregory D

    2005-01-01

    Stray field from an eddy current septum magnet adversely affects the circulating beam and can be reduced using several techniques. The stray field time history typically has a fast rise section followed by a long exponential decay section when pulsed with a half sine drive current. Changing the drive current pulse to a full sine has the effect of both reducing peak stray field magnitude by ~3x, and producing a quick decay from this peak to a lower field level which then has a similar long decay time constant as that from the half sine only drive current pulse. A method for tuning the second half sine (reverse) drive current pulse to eliminate the long exponential decay section is given.

  1. Hollow Force, Hollow Metaphor: Assessing the Current Defense Drawdown

    Science.gov (United States)

    2016-04-04

    defined by Robert K. Yin in Case Study Research Design and Methods, 3rd ed. (California: SAGE Publications, 2003), 13. 7 current defense...global-commons/2012-11-01/strategy-time-austerity (accessed September 8, 2015). Yin , Robert K. Case Study Research Design and Methods. 3rd...use the post-Vietnam era (1970s) and post-Desert Storm era (1990s) as case studies in mismanaged, risk-inducing defense drawdowns conducted after

  2. The Quantum Space Phase Transitions for Particles and Force Fields

    Directory of Open Access Journals (Sweden)

    Chung D.-Y.

    2006-07-01

    Full Text Available We introduce a phenomenological formalism in which the space structure is treated in terms of attachment space and detachment space. Attachment space attaches to an object, while detachment space detaches from the object. The combination of these spaces results in three quantum space phases: binary partition space, miscible space and binary lattice space. Binary lattice space consists of repetitive units of alternative attachment space and detachment space. In miscible space, attachment space is miscible to detachment space, and there is no separation between attachment space and detachment spaces. In binary partition space, detachment space and attachment space are in two separat continuous regions. The transition from wavefunction to the collapse of wavefuction under interference becomes the quantum space phase transition from binary lattice space to miscible space. At extremely conditions, the gauge boson force field undergoes a quantum space phase transition to a "hedge boson force field", consisting of a "vacuum" core surrounded by a hedge boson shell, like a bubble with boundary.

  3. Accounting for electronic polarization in nonpolarizable force fields

    CERN Document Server

    Leontyev, Igor

    2015-01-01

    The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental s...

  4. Incorporating core hysteresis properties in three-dimensional computations of transformer inrush current forces

    Science.gov (United States)

    Adly, A. A.; Hanafy, H. H.

    2009-04-01

    It is well known that transformer inrush currents depend upon the core properties, residual flux, switching instant, and the overall circuit parameters. Large transient inrush currents introduce abnormal electromagnetic forces which may destroy the transformer windings. This paper presents an approach through which core hysteresis may be incorporated in three-dimensional computations of transformer inrush current forces. Details of the approach, measurements, and simulations for a shell-type transformer are given in the paper.

  5. First Use of Synoptic Vector Magnetograms for Global Nonlinear, Force-Free Coronal Magnetic Field Models

    Science.gov (United States)

    Tadesse, T.; Wiegelmann, T.; Gosain, S.; MacNeice, P.; Pevtsov, A. A.

    2014-01-01

    Context. The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently, there are several modelling techniques being used to calculate three-dimensional field lines into the solar atmosphere. Aims. For the first time, synoptic maps of a photospheric-vector magnetic field synthesized from the vector spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. Methods. We solve the nonlinear force-free field equations using an optimization principle in spherical geometry. The resulting threedimensional magnetic fields are used to estimate the magnetic free energy content E(sub free) = E(sub nlfff) - E(sub pot), which is the difference of the magnetic energies between the nonpotential field and the potential field in the global solar corona. For comparison, we overlay the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the atmospheric imaging assembly (AIA) on board the Solar Dynamics Observatory (SDO). Results. For a single Carrington rotation 2121, we find that the global nonlinear force-free field (NLFFF) magnetic energy density is 10.3% higher than the potential one. Most of this free energy is located in active regions.

  6. Morphology of the ring current derived from magnetic field observations

    Directory of Open Access Journals (Sweden)

    G. Le

    2004-04-01

    Full Text Available Our examination of the 20 years of magnetospheric magnetic field data from ISEE, AMPTE/CCE and Polar missions has allowed us to quantify how the ring current flows and closes in the magnetosphere at a variety of disturbance levels. Using intercalibrated magnetic field data from the three spacecraft, we are able to construct the statistical magnetic field maps and derive 3-dimensional current density by the simple device of taking the curl of the statistically determined magnetic field. The results show that there are two ring currents, an inner one that flows eastward at ~3 RE and a main westward ring current at ~4–7 RE for all levels of geomagnetic disturbances. In general, the in-situ observations show that the ring current varies as the Dst index decreases, as we would expect it to change. An unexpected result is how asymmetric it is in local time. Some current clearly circles the magnetosphere but much of the energetic plasma stays in the night hemisphere. These energetic particles appear not to be able to readily convect into the dayside magnetosphere. During quiet times, the symmetric and partial ring currents are similar in strength (~0.5MA and the peak of the westward ring current is close to local midnight. It is the partial ring current that exhibits most drastic intensification as the level of disturbances increases. Under the condition of moderate magnetic storms, the total partial ring current reaches ~3MA, whereas the total symmetric ring current is ~1MA. Thus, the partial ring current contributes dominantly to the decrease in the Dst index. As the ring current strengthens the peak of the partial ring current shifts duskward to the pre-midnight sector. The partial ring current is closed by a meridional current system through the ionosphere, mainly the field-aligned current, which maximizes at local times near the dawn and dusk. The closure currents flow in

  7. A new united atom force field for adsorption of alkenes in zeolites

    NARCIS (Netherlands)

    Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.

    2008-01-01

    A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we p

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

    Science.gov (United States)

    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...

  9. Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    2016-09-09

    The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eV to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.

  10. Full-disk nonlinear force-free field extrapolation of SDO/HMI and SOLIS/VSM magnetograms

    Science.gov (United States)

    Tadesse, T.; Wiegelmann, T.; Inhester, B.; MacNeice, P.; Pevtsov, A.; Sun, X.

    2013-02-01

    quantities, such as the total magnetic energy content, free magnetic energy, the longitudinal distribution of the magnetic pressure, and surface electric current density, using our spherical geometry extrapolation code. Results: The magnetic field lines obtained from nonlinear force-free extrapolation based on HMI and VSM data show good agreement. However, the nonlinear force-free extrapolation based on HMI data contain more total magnetic energy, free magnetic energy, the longitudinal distribution of the magnetic pressure, and surface electric current density than do the VSM data.

  11. Current Reversal Due to Coupling Between Asymmetrical Driving Force and Ratchet Potential

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Transport of a Brownian particle moving in a periodic potential is investigated in the presence of an asymmetric unbiased external force. The asymmetry of the external force and the asymmetry of the potential are the two ways of inducing a net current. It is found that the competition of the spatial asymmetry of potential with the temporal asymmetry of the external force leads to the phenomena like current reversal. The competition between the two opposite driving factors is a necessary but not a sufficient condition for current reversals.

  12. Higher Spin Fields in Siegel Space, Currents and Theta Functions

    CERN Document Server

    Gelfond, O A

    2009-01-01

    Dynamics of four-dimensional massless fields of all spins is formulated in the Siegel space of complex $4\\times 4$ symmetric matrices. It is shown that the unfolded equations of free massless fields, that have a form of multidimensional Schrodinger equations, naturally distinguish between positive- and negative-frequency solutions of relativistic field equations, i.e. particles and antiparticles. Multidimensional Riemann theta functions are shown to solve massless field equations in the Siegel space. We establish the correspondence between conserved higher-spin currents in four-dimensional Minkowski space and those in the ten-dimensional matrix space. It is shown that global symmetry parameters of the current in the matrix space should be singular to reproduce a nonzero current in Minkowski space. The $\\D$-function integral evolution formulae for 4d massless fields in the Fock-Siegel space are obtained. The generalization of the proposed scheme to higher dimensions and systems of higher ranks is considered.

  13. Magnetosphere-Ionosphere Coupling and Field-Aligned Currents

    CERN Document Server

    Oliveira, D M

    2015-01-01

    It is presented in this paper a review of one of several interactions between the magnetosphere and the ionosphere through the field-aligned currents (FACs). Some characteristics and physical implications of the currents flowing in a plane perpendicular to the magnetic field at high latitudes are discussed. The behavior of this system as an electric circuit is explained, where momentum and energy are transferred via Poynting flux from the magnetosphere into the ionosphere.

  14. Spectral confinement and current for atoms in strong magnetic fields

    DEFF Research Database (Denmark)

    Fournais, Søren

    2007-01-01

    e study confinement of the ground state of atoms in strong magnetic fields to different subspaces related to the lowest Landau band. Using the results on confinement we can calculate the quantum current in the entire semiclassical region B<3......e study confinement of the ground state of atoms in strong magnetic fields to different subspaces related to the lowest Landau band. Using the results on confinement we can calculate the quantum current in the entire semiclassical region B

  15. Magnetic Energy of Force-Free Fields with Detached Field Lines

    Institute of Scientific and Technical Information of China (English)

    Guo-Qiang Li; You-Qiu Hu

    2003-01-01

    Using an axisymmetrical ideal MHD model in spherical coordinates, we present a numerical study of magnetic configurations characterized by a levitating flux rope embedded in a bipolar background field whose normal field at the solar surface is the same or very close to that of a central dipole. The characteristic plasmaβ (the ratio between gas pressure and magnetic pressure) is taken to be so small (β = 10-4) that the magnetic field is close to being force-free. The system as a whole is then let evolve quasi-statically with a slow increase of either the annular magnetic flux or the axial magnetic flux of the rope, and the total magnetic energy of the system grows accordingly. It is found that there exists an energy threshold: the flux rope sticks to the solar surface in equilibrium if the magnetic energy of the system is below the threshold, whereas it loses equilibrium if the threshold is exceeded. The energy threshold is found to be larger than that of the corresponding fully-open magnetic field by a factor of nearly 1.08 irrespective as to whether the background field is completely closed or partly open, or whether the magnetic energy is enhanced by an increase of annular or axial flux of the rope.This gives an example showing that a force-free magnetic field may have an energylarger than the corresponding open field energy if part of the field lines is allowed to be detached from the solar surface. The implication of such a conclusion in coronal mass ejections is briefly discussed and some comments are made on the maximum energy of force-free magnetic fields.

  16. Streaming current magnetic fields in a charged nanopore

    Science.gov (United States)

    Mansouri, Abraham; Taheri, Peyman; Kostiuk, Larry W.

    2016-11-01

    Magnetic fields induced by currents created in pressure driven flows inside a solid-state charged nanopore were modeled by numerically solving a system of steady state continuum partial differential equations, i.e., Poisson, Nernst-Planck, Ampere and Navier-Stokes equations (PNPANS). This analysis was based on non-dimensional transport governing equations that were scaled using Debye length as the characteristic length scale, and applied to a finite length cylindrical nano-channel. The comparison of numerical and analytical studies shows an excellent agreement and verified the magnetic fields density both inside and outside the nanopore. The radially non-uniform currents resulted in highly non-uniform magnetic fields within the nanopore that decay as 1/r outside the nanopore. It is worth noting that for either streaming currents or streaming potential cases, the maximum magnetic field occurred inside the pore in the vicinity of nanopore wall, as opposed to a cylindrical conductor that carries a steady electric current where the maximum magnetic fields occur at the perimeter of conductor. Based on these results, it is suggested and envisaged that non-invasive external magnetic fields readouts generated by streaming/ionic currents may be viewed as secondary electronic signatures of biomolecules to complement and enhance current DNA nanopore sequencing techniques.

  17. Streaming current magnetic fields in a charged nanopore

    Science.gov (United States)

    Mansouri, Abraham; Taheri, Peyman; Kostiuk, Larry W.

    2016-01-01

    Magnetic fields induced by currents created in pressure driven flows inside a solid-state charged nanopore were modeled by numerically solving a system of steady state continuum partial differential equations, i.e., Poisson, Nernst-Planck, Ampere and Navier-Stokes equations (PNPANS). This analysis was based on non-dimensional transport governing equations that were scaled using Debye length as the characteristic length scale, and applied to a finite length cylindrical nano-channel. The comparison of numerical and analytical studies shows an excellent agreement and verified the magnetic fields density both inside and outside the nanopore. The radially non-uniform currents resulted in highly non-uniform magnetic fields within the nanopore that decay as 1/r outside the nanopore. It is worth noting that for either streaming currents or streaming potential cases, the maximum magnetic field occurred inside the pore in the vicinity of nanopore wall, as opposed to a cylindrical conductor that carries a steady electric current where the maximum magnetic fields occur at the perimeter of conductor. Based on these results, it is suggested and envisaged that non-invasive external magnetic fields readouts generated by streaming/ionic currents may be viewed as secondary electronic signatures of biomolecules to complement and enhance current DNA nanopore sequencing techniques. PMID:27833119

  18. Streaming current magnetic fields in a charged nanopore.

    Science.gov (United States)

    Mansouri, Abraham; Taheri, Peyman; Kostiuk, Larry W

    2016-11-11

    Magnetic fields induced by currents created in pressure driven flows inside a solid-state charged nanopore were modeled by numerically solving a system of steady state continuum partial differential equations, i.e., Poisson, Nernst-Planck, Ampere and Navier-Stokes equations (PNPANS). This analysis was based on non-dimensional transport governing equations that were scaled using Debye length as the characteristic length scale, and applied to a finite length cylindrical nano-channel. The comparison of numerical and analytical studies shows an excellent agreement and verified the magnetic fields density both inside and outside the nanopore. The radially non-uniform currents resulted in highly non-uniform magnetic fields within the nanopore that decay as 1/r outside the nanopore. It is worth noting that for either streaming currents or streaming potential cases, the maximum magnetic field occurred inside the pore in the vicinity of nanopore wall, as opposed to a cylindrical conductor that carries a steady electric current where the maximum magnetic fields occur at the perimeter of conductor. Based on these results, it is suggested and envisaged that non-invasive external magnetic fields readouts generated by streaming/ionic currents may be viewed as secondary electronic signatures of biomolecules to complement and enhance current DNA nanopore sequencing techniques.

  19. Magnetic force of piezo electric cantilever energy harvesting system with an externally applied magnetic field based on magnetizing current metho d%外加磁场压电悬臂梁能量采集系统的磁化电流法磁力研究∗

    Institute of Scientific and Technical Information of China (English)

    谭丹; 冷永刚; 范胜波; 高毓璣

    2015-01-01

    以外加磁场压电悬臂梁能量采集系统结构为研究对象,根据磁化电流方法探讨了具有悬臂梁特征的系统结构的磁场作用力及其计算方法,给出了相应的磁力计算模型,并将计算结果与实验数据进行了对比。研究表明,磁化电流方法导出的磁力计算模型存在偏差,其磁力计算误差随着磁铁间距缩小而增大。通过引入悬臂梁末端磁铁的偏转角度,对磁化电流法计算模型进行改进,得到合理的外加磁场压电悬臂梁能量采集系统的磁力计算模型,为该能量采集系统的进一步研究提供了可靠的磁力计算理论依据。%This paper focuses on the piezoelectric cantilever energy harvesting system with an externally applied magnetic field. The calculation method and model for the magnetic force are proposed from the magnetizing current method, and the calculation results are compared with a set of experimental data. The study shows that there is a deviation in the calculation model derived by the magnetizing current method, which increases as the distance between two magnets decreases. The calculation model is improved by introducing the deflection angle of the magnet at the end of the cantilever beam, and is reliable to calculate the magnetic force of piezoelectric cantilever energy harvesting system with an externally applied magnetic field for further studying this energy harvesting system.

  20. Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analogues.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sa, Qina; Sigalovsky, Daniel L; Kaminski, George A

    2013-05-30

    A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins.

  1. Field and Current Amplification in the SSPX Spheromak

    Energy Technology Data Exchange (ETDEWEB)

    Hill, D N; Blumer, R H; Cohen, B I; Hooper, E B; McLean, H S; Moller, J; Pearlstein, L D; Ryutov, D D; Stallard, B W; Wood, R D; Woodruff, S; Holcomb, C T; Jarboe, T; Bellan, P; Romero-Talamas, C

    2002-10-08

    Results are presented from experiments relating to magnetic field generation and current amplification in the SSPX spheromak. The SSPX spheromak plasma is driven by DC coaxial helicity injection using a 2MJ capacitor bank. Peak toroidal plasma currents of up to 0.7MA and peak edge poloidal fields of 0.3T are produced; lower current discharges can be sustained up to 3.5msec. When edge magnetic fluctuations are reduced below 1% by driving the plasma near threshold, it is possible to produce plasmas with Te > 150eV, <{beta}{sub e}>-4% and core {chi}{sub e} {approx} 30m{sup 2}/s. Helicity balance for these plasmas suggests that sheath dissipation can be significant, pointing to the importance of maximizing the voltage on the coaxial injector. For most operational modes we find a stiff relationship between peak spheromak field and injector current, and little correlation with plasma temperature, which suggests that other processes than ohmic dissipation may limit field amplification. However, slowing spheromak buildup by limiting the initial current pulse increases the ratio of toroidal current to injected current and points to new operating regimes with more favorable current amplification.

  2. New arrangements in force in the field of transport

    CERN Multimedia

    Tom Wegelius

    2006-01-01

    Please take note of the following information concerning new arrangements in force in the field of transport: China: Regulations applying to wooden packaging materials as of 1st January 2006 As scheduled, China introduced standard ISPM No. 15 on 1st January 2006. This was officially confirmed in a letter from the Federal Minister for Consumer Protection, Food and Agriculture. Henceforth, China will apply the same conditions to the importation of wooden packaging materials as various other countries, including the United States, Mexico and Brazil. This means that items shipped to China in wooden packaging will no longer need to be accompanied by a certificate relating to the protection of plant species or other phytosanitary documents (such as heat treatment certificates). However, a guarantee that the wooden packaging complies with standard ISPM No. 15 will be required. Phase II of US regulations concerning wooden packaging material Phase II of regulations concerning the importation of wooden packaging ma...

  3. A Multiposture Locomotor Training Device with Force-Field Control

    Directory of Open Access Journals (Sweden)

    Jianfeng Sui

    2014-11-01

    Full Text Available This paper introduces a multiposture locomotor training device (MPLTD with a closed-loop control scheme based on joint angle feedback, which is able to overcome various difficulties resulting from mechanical vibration and the weight of trainer to achieve higher accuracy trajectory. By introducing the force-field control scheme used in the closed-loop control, the device can obtain the active-constrained mode including the passive one. The MPLTD is mainly composed of three systems: posture adjusting and weight support system, lower limb exoskeleton system, and control system, of which the lower limb exoskeleton system mainly includes the indifferent equilibrium mechanism with two degrees of freedom (DOF and the driving torque is calculated by the Lagrangian function. In addition, a series of experiments, the weight support and the trajectory accuracy experiment, demonstrate a good performance of mechanical structure and the closed-loop control.

  4. A two-fluid study of oblique tearing modes in a force-free current sheet

    Energy Technology Data Exchange (ETDEWEB)

    Akçay, Cihan, E-mail: akcay@lanl.gov; Daughton, William [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Lukin, Vyacheslav S. [National Science Foundation, Arlington, Virginia 22230 (United States); Liu, Yi-Hsin [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States)

    2016-01-15

    Kinetic simulations have demonstrated that three-dimensional reconnection in collisionless regimes proceeds through the formation and interaction of magnetic flux ropes, which are generated due to the growth of tearing instabilities at multiple resonance surfaces. Since kinetic simulations are intrinsically expensive, it is desirable to explore the feasibility of reduced two-fluid models to capture this complex evolution, particularly, in the strong guide field regime, where two-fluid models are better justified. With this goal in mind, this paper compares the evolution of the collisionless tearing instability in a force-free current sheet with a two-fluid model and fully kinetic simulations. Our results indicate that the most unstable modes are oblique for guide fields larger than the reconnecting field, in agreement with the kinetic results. The standard two-fluid tearing theory is extended to address the tearing instability at oblique angles. The resulting theory yields a flat oblique spectrum and underestimates the growth of oblique modes in a similar manner to kinetic theory relative to kinetic simulations.

  5. Three-dimensional structure of ionospheric currents produced by field-aligned currents

    Science.gov (United States)

    Takeda, M.

    1982-08-01

    Ionospheric currents caused by field-aligned currents are calculated three-dimensionally under quiet conditions at the equinox, using a magnetic field line coordinate system and with the assumption of infinite parallel conductivity. Input field-aligned currents are assumed to be distributed only in the daytime and the whole system is assumed to be symmetric about the equator. Calculated currents are comparable with those of the ionospheric dynamo in higher latitudes, but much weaker in lower latitudes including the equatorial electrojet region. Hence, if the model is valid these currents may have a considerable effect on the day-to-day variation of Sq currents in higher latitudes, but little effect on those in lower latitudes such as the counter-electrojet.

  6. Accounting for electronic polarization in non-polarizable force fields

    Science.gov (United States)

    Leontyev, Igor; Stuchebrukhov, Alexei

    The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental studies with the value $\\mu_{eff}$~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the effective dipole of water can be understood as a scaled value $\\mu_{eff}=\\mu/\\sqrt{\\epsilon_{el}}$, where $\\epsilon_{el}$=1.78 is the electronic (high-frequency) dielectric constant of water. This simple theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes.

  7. Enthalpy of formation and anharmonic force field of diacetylene.

    Science.gov (United States)

    Simmonett, Andrew C; Schaefer, Henry F; Allen, Wesley D

    2009-01-28

    The enthalpy of formation of diacetylene (C4H2) is pinpointed using state-of-the-art theoretical methods, accounting for high-order electron correlation, relativistic effects, non-Born-Oppenheimer corrections, and vibrational anharmonicity. Molecular energies are determined from coupled cluster theory with single and double excitations (CCSD), perturbative triples [CCSD(T)], full triples (CCSDT), and perturbative quadruples [CCSDT(Q)], in concert with correlation-consistent basis sets (cc-pVXZ, X=D, T, Q, 5, 6) that facilitate extrapolations to the complete basis set limit. The first full quartic force field of diacetylene is determined at the highly accurate all-electron CCSD(T) level with a cc-pCVQZ basis, which includes tight functions for core correlation. Application of second-order vibrational perturbation theory to our anharmonic force field yields fundamental frequencies with a mean absolute difference of only 3.9 cm(-1) relative to the experimental band origins, without the use of any empirical scale factors. By a focal point approach, we converge on an enthalpy change for the isogyric reaction 2 H-C[triple bond]C-H-->H-C[triple bond]C-C[triple bond]C-H+H2 of (+0.03, +0.81) kcal mol(-1) at (0, 298.15) K. With the precisely established fHdegrees of acetylene, we thus obtain DeltafHdegrees(C4H2)=(109.4,109.7)+/-0.3 kcal mol(-1) at (0, 298.15) K. Previous estimates of the diacetylene enthalpy of formation range from 102 to 120 kcal mol(-1).

  8. Steady electric fields and currents elementary electromagnetic theory

    CERN Document Server

    Chirgwin, B H; Kilmister, C W

    2013-01-01

    Steady Electric Fields and Currents, Volume 1 is an introductory text to electromagnetism and potential theory. This book starts with the fields associated with stationary charges and unravels the stationary condition to allow consideration of the flow of steady currents in closed circuits. The opening chapter discusses the experimental results that require mathematical explanation and discussion, particularly those referring to phenomena that question the validity of the simple Newtonian concepts of space and time. The subsequent chapters consider steady-state fields, electrostatics, dielectr

  9. Orbital motion in generalized static fields of FELs accounting for axial magnetic field, beam forces, undulator and external focusing

    Energy Technology Data Exchange (ETDEWEB)

    Papadichev, V.A. [Lebedev Physical Institute, Moscow (Russian Federation)

    1995-12-31

    Various types of undulators with or without axial magnetic field are used in FELs. Supplementary beam focusing can be applied by wedging, inclining or profiling pole faces of plan undulators or superposing external focusing magnetic fields in addition to undulator own focusing. Space-charge forces influence significantly particle motion in high-current, low-energy electron beams. Finally, one can use simultaneously two or more different undulators for some specific purpose: more efficient and selective higher harmonics generation, changing polarization types and direction, gain enhancement in double-period undulator etc. All these cases can be treated by solving the generalized equations of transverse orbital motion in a linear approximation, which is widely used for orbit calculation, gives sufficient accuracy for practical purposes and allows to consider many variants and optimize the chosen one. The undulator field is described as a field of two plane undulators with mutually orthogonal fields and an arbitrary axial (phase) shift between them. Various values of the phase shift correspond to right- or left-handed helical undulators, plane undulator of different polarization etc. The general formulae are reduced to forms that allow easier examination of particular cases: planar or helical undulator combined with axial magnetic field or without it, gyroresonance, limiting beam current, polarization etc.

  10. New theorem of classical electromagnetism: equilibrium magnetic field and current density are zero inside ideal conductors

    CERN Document Server

    Fiolhais, Miguel C N; Providencia, C; Nordmark, Arne B

    2010-01-01

    We prove a theorem on the magnetic energy minimum in a system of perfect, or ideal, conductors. It is analogous to Thomson's theorem on the equilibrium electric field and charge distribution in a system of conductors. We first prove Thomson's theorem using a variational principle. Our new theorem is then derived by similar methods. We find that magnetic energy is minimized when the current distribution is a surface current density with zero interior magnetic field; perfect conductors are perfectly diamagnetic. The results agree with currents in superconductors being confined near the surface. The theorem implies a generalized force that expels current and magnetic field from the interior of a conductor that loses its resistivity. Examples of solutions that obey the theorem are presented.

  11. Determinants of the electric field during transcranial direct current stimulation

    DEFF Research Database (Denmark)

    Opitz, Alexander; Paulus, Walter; Will, Susanne

    2015-01-01

    Transcranial direct current stimulation (tDCS) causes a complex spatial distribution of the electric current flow in the head which hampers the accurate localization of the stimulated brain areas. In this study we show how various anatomical features systematically shape the electric field...... over the motor cortex in small steps to examine the resulting changes of the electric field distribution in the underlying cortex. We examined the effect of skull thickness and composition on the passing currents showing that thinner skull regions lead to higher electric field strengths. This effect...... fluid and the skull, the gyral depth and the distance to the anode and cathode. These factors account for up to 50% of the spatial variation of the electric field strength. Further, we demonstrate that individual anatomical factors can lead to stimulation "hotspots" which are partly resistant...

  12. Magnetic guide field generation in collisionless current sheets

    Directory of Open Access Journals (Sweden)

    W. Baumjohann

    2010-03-01

    Full Text Available In thin (Δ< few λi collisionless current sheets in a space plasma like the magnetospheric tail or magnetopause current layer, magnetic fields can grow from thermal fluctuation level by the action of the non-magnetic Weibel instability (Weibel, 1959. The instability is driven by the counter-streaming electron inflow from the "ion diffusion" (ion inertial Hall region into the inner current (electron inertial region after thermalisation by the two-stream instability. Under magnetospheric tail conditions it takes ~50 e-folding times (~100 s for the Weibel field to reach observable amplitudes |bW|~1 nT. In counter-streaming inflows these fields are of guide field type.

  13. Direct reaction field force field : A consistent way to connect and combine quantum-chemical and classical descriptions of molecules

    NARCIS (Netherlands)

    VanDuijnen, PT; DeVries, AH

    1996-01-01

    The direct reaction field (DRF) force field gives a classical description of intermolecular interactions based on ab initio quantum-chemical descriptions of matter. The parameters of the DRF force field model molecular electrostatic and response properties, which are represented by distributed charg

  14. Rf Gun with High-Current Density Field Emission Cathode

    Energy Technology Data Exchange (ETDEWEB)

    Jay L. Hirshfield

    2005-12-19

    High current-density field emission from an array of carbon nanotubes, with field-emission-transistor control, and with secondary electron channel multiplication in a ceramic facing structure, have been combined in a cold cathode for rf guns and diode guns. Electrodynamic and space-charge flow simulations were conducted to specify the cathode configuration and range of emission current density from the field emission cold cathode. Design of this cathode has been made for installation and testing in an existing S-band 2-1/2 cell rf gun. With emission control and modulation, and with current density in the range of 0.1-1 kA/cm2, this cathode could provide performance and long-life not enjoyed by other currently-available cathodes

  15. 3-D Magnetospheric Field and Plasma Containing Thin Current Sheets

    Science.gov (United States)

    Zaharia, S.; Cheng, C. Z.; Maezawa, K.; Wing, S.

    2002-05-01

    In this study we present fully-3D self-consistent solutions of the magnetosphere by using observation-based plasma pressure distributions and computational boundary conditions based on the T96 magnetospheric field model. The pressure profiles we use are either taken directly from observations (GEOTAIL pressure data in the plasma sheet and DMSP ionospheric pressure) or empirical (Spence-Kivelson formula for pressure on the midnight equatorial line). The 3-D solutions involve solving 2 coupled elliptic equations in a flux coordinate systems, with the magnetic field expressed by two Euler potentials and using appropriate boundary conditions for both the closed- and open-field regions derived from the empirical field model. We look into how the self-consistent magnetic field and current structures change under different external conditions, and we discuss the appearance of thin cross-tail current sheets during disturbed magnetospheric times.

  16. Network representation of electromagnetic fields and forces using generalized bond graphs

    NARCIS (Netherlands)

    Nijen Twilhaar, G.D.

    1985-01-01

    We show that it is possible to describe electromagnetic (E-M) fields with a generalized network representation (generalized bond graphs). E-M fields inmoving matter, forces due to E-M fields (Lorentz force, ets.) and field transformations are included in the network description. The relations of the

  17. Pulsed direct current electric fields enhance osteogenesis in adipose-derived stromal cells.

    Science.gov (United States)

    Hammerick, Kyle E; James, Aaron W; Huang, Zubin; Prinz, Fritz B; Longaker, Michael T

    2010-03-01

    Adipose-derived stromal cells (ASCs) constitute a promising source of cells for regenerative medicine applications. Previous studies of osteogenic potential in ASCs have focused on chemicals, growth factors, and mechanical stimuli. Citing the demonstrated role electric fields play in enhancing healing in bone fractures and defects, we investigated the ability of pulsed direct current electric fields to drive osteogenic differentiation in mouse ASCs. Employing 50 Hz direct current electric fields in concert with and without osteogenic factors, we demonstrated increased early osteoblast-specific markers. We were also able to establish that commonly reported artifacts of electric field stimulation are not the primary mediators of the observed effects. The electric fields caused marked changes in the cytoskeleton. We used atomic force microscopy-based force spectroscopy to record an increase in the cytoskeletal tension after treatment with electric fields. We abolished the increased cytoskeletal stresses with the rho-associated protein kinase inhibitor, Y27632, and did not see any decrease in osteogenic gene expression, suggesting that the pro-osteogenic effects of the electric fields are not transduced via cytoskeletal tension. Electric fields may show promise as candidate enhancers of osteogenesis of ASCs and may be incorporated into cell-based strategies for skeletal regeneration.

  18. ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Henson, Neil Jon [Los Alamos National Laboratory; Waldher, Benjamin [WSU; Kuta, Jadwiga [WSU; Clark, Aurora [WSU; Clark, Aurora E [NON LANL

    2009-01-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.

  19. ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Henson, Neil Jon [Los Alamos National Laboratory; Waldher, Benjamin [WSU; Kuta, Jadwiga [WSU; Clark, Aurora [WSU; Clark, Aurora E [NON LANL

    2009-01-01

    The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.

  20. Modeling of Gamma-Ray Pulsar Light Curves with Force-Free Magnetic Field

    CERN Document Server

    Bai, Xue-Ning

    2009-01-01

    (Abridged) Gamma-ray emission from pulsars has long been modeled using a vacuum dipole field. This approximation ignores changes in the field structure caused by the magnetospheric plasma and strong plasma currents. We present the first results of gamma-ray pulsar light curve modeling using the more realistic field taken from 3D force-free magnetospheric simulations. Having the geometry of the field, we apply several prescriptions for the location of the emission zone, comparing the light curves to observations. We find that the conventional two-pole caustic model fails to produce double-peak pulse profiles, mainly because the size of the polar cap in force-free magnetosphere is larger than the vacuum field polar cap. The conventional outer-gap model is capable of producing only one peak under general conditions, because a large fraction of open field lines does not cross the null charge surface. We propose a novel "annular gap" model, where the high-energy emission originates from a thin layer on the open fi...

  1. Mutual Inductance and Magnetic Force Calculations for Bitter Disk Coil (Pancake with Nonlinear Radial Current and Filamentary Circular Coil with Azimuthal Current

    Directory of Open Access Journals (Sweden)

    Slobodan Babic

    2016-01-01

    Full Text Available Bitter coils are electromagnets used for the generation of extremely strong magnetic fields superior to 30 T. In this paper we calculate the mutual inductance and the magnetic force between Bitter disk (pancake coil with the nonlinear radial current and the circular filamentary coil with the azimuthal current. The close form expressed over complete elliptic integrals of the first and second kind as well as Heuman’s Lambda function is obtained for this configuration either for the mutual inductance or for the magnetic force. The results of this method are compared with those obtained by the improved modified filament method for the presented configuration. All results are in an excellent agreement.

  2. MEMS sensor for in situ TEM-nanoindentation with simultaneous force and current measurements

    Science.gov (United States)

    Nafari, A.; Angenete, J.; Svensson, K.; Sanz-Velasco, A.; Enoksson, P.

    2010-06-01

    A capacitive force sensor for in situ transmission electron microscope (TEM)-nanoindentation with simultaneous force and current measurement has been developed. The sensor was fabricated using bulk micro machining methods such as deep reactive ion etch, thermal oxidation, metal deposition and anodic bonding. Two different geometries of the sensor were designed to allow in situ TEM electromechanical experiments in the most common TEM instruments. Electrical probing is enabled by an on-chip insulator, electrically separating the indenter tip and the capacitor used for force measurements. The sensor was designed for the force range of 0 to 4.5 mN. Finally, we demonstrate for the first time in situ TEM-nanoindentation with simultaneous force and current measurements.

  3. Investigation of the levitation force of field-cooled YBCO and MgB2 disks as functions of temperature

    Science.gov (United States)

    Bernstein, P.; Colson, L.; Dupont, L.; Noudem, J.

    2017-06-01

    We report levitation force cycles resulting from measurements carried out on a YBCO and a MgB2 disk cooled down in the field of a permanent magnet. In both cases the amplitude of the levitation force tends toward maximum values as the temperature decreases. Otherwise, the cycles are almost closed at low temperature and strongly hysteretic in the high temperature range. The hysteresis of the force cycles is attributed to the distribution of the currents induced in the sample by the field of the magnet. The saturation of the levitation forces at low temperature is related to that of the magnetic moment of the disks. We show that this type of measurement allows for the determination of the critical current density of superconductors in a restricted domain of temperatures.

  4. Time-frequency analysis and detecting method research on milling force token signal in spindle current signal

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The vast majority of tool condition monitoring systems use the motor current instead of the cutting force as the predictor signal. The measured motor current signal is time-dependant and instable. It is difficult to detect the cutting force token signal from such motor current signal. This paper presents a method that uses the wavelet transforms to reconstruct the cutting force token signal from the current signal based on the time frequency analysis of the cutting force signal. The result of the cutting force measurement experiment shows that the proposed reconstruct method could be used to analyze the spindle current and monitor the time-varying cutting force.

  5. Modeling the current distribution in HTS tapes with transport current and applied magnetic field

    NARCIS (Netherlands)

    Yazawa, Takashi; Rabbers, Jan-Jaap; Shevchenko, Oleg A.; Haken, ten Bennie; Kate, ten Herman H.J.; Maeda, Hideaki

    1999-01-01

    A numerical model is developed for the current distribution in a high temperature superconducting (HTS) tape, (Bi,Pb)2Sr2 Ca2Cu3Ox-Ag, subjected to a combination of a transport current and an applied magnetic field. This analysis is based on a two-dimensional formulation of Maxwell's equations in te

  6. Forced current sheet structure, formation and evolution: application to magnetic reconnection in the magnetosphere

    Directory of Open Access Journals (Sweden)

    V. I. Domrin

    2004-07-01

    Full Text Available By means of a simulation model, the earlier predicted nonlinear kinetic structure, a Forced Kinetic Current Sheet (FKCS, with extremely anisotropic ion distributions, is shown to appear as a result of a fast nonlinear process of transition from a previously existing equilibrium. This occurs under triggering action of a weak MHD disturbance that is applied at the boundary of the simulation box. In the FKCS, current is carried by initially cold ions which are brought into the CS by convection from both sides, and accelerated inside the CS. The process then appears to be spontaneously self-sustained, as a MHD disturbance of a rarefaction wave type propagates over the background plasma outside the CS. Comparable to the Alfvénic discontinuity in MHD, transformation of electromagnetic energy into the energy of plasma flows occurs at the FKCS. But unlike the MHD case, ``free" energy is produced here: dissipation should occur later, through particle interaction with turbulent waves generated by unstable ion distribution being formed by the FKCS action. In this way, an effect of magnetic field ``annihilation" appears, required for fast magnetic reconnection. Application of the theory to observations at the magnetopause and in the magnetotail is considered.

  7. Electromagnetic Fields Radiated by a Circular Loop with Arbitrary Current

    CERN Document Server

    Salem, Mohamed A

    2014-01-01

    We present a rigorous approach to compute the electromagnetic fields radiated by a thin circular loop with arbitrary current. We employ a polar transmission representation along with a Kontorovich-Lebedev transform to derive integral representations of the field in the interior and exterior regions of a sphere circumscribing the loop. The convergence of the obtained expressions is discussed and comparison with full-wave simulation and other methods are shown.

  8. Steady Thermal Field Simulation of Forced Air-cooled Column-type Air-core Reactor

    Institute of Scientific and Technical Information of China (English)

    DENG Qiu; LI Zhenbiao; YIN Xiaogen; YUAN Zhao

    2013-01-01

    Modeling the steady thermal field of the column-type air-core reactor,and further analyzing its distribution regularity,will help optimizing reactor design as well as improving its quality.The operation mechanism and inner insulation structure of a novel current limiting column-type air-core reactor is introduced in this paper.The finite element model of five encapsulation forced air-cooled column type air-core reactor is constructed using Fluent.Most importantly,this paper present a new method that,the steady thermal field of reactor working under forced air-cooled condition is simulated without arbitrarily defining the convection heat transfer coefficient for the initial condition; The result of the thermal field distribution shows that,the maximum steady temperature rise of forced air-cooled columntype air-core reactor happens approximately 5% to its top.The law of temperature distribution indicates:In the 1/3part of the reactor to its bottom,the temperature will rise rapidly to the increasing of height,yet the gradient rate is gradually decreasing; In the 5 % part of the reactor to its top,the temperature will drop rapidly to the increasing of height; In the part between,the temperature will rise slowly to the increasing of height.The conclusion draws that more thermal withstand capacity should be considered at the 5 % part of the reactor to its top to achieve optimal design solution.

  9. Nonlinear Force-Free Magnetic Field Modeling of AR 10953: A Critical Assessment

    Science.gov (United States)

    De Rosa, Marc L.; Schrijver, C. J.; Barnes, G.; Leka, K. D.; Lites, B. W.; Aschwanden, M. J.; Amari, T.; Canou, A.; McTiernan, J. M.; Régnier, S.; Thalmann, J. K.; Valori, G.; Wheatland, M. S.; Wiegelmann, T.; Cheung, M. C. M.; Conlon, P. A.; Fuhrmann, M.; Inhester, B.; Tadesse, T.

    2009-05-01

    Nonlinear force-free field (NLFFF) modeling seeks to provide accurate representations of the structure of the magnetic field above solar active regions, from which estimates of physical quantities of interest (e.g., free energy and helicity) can be made. However, the suite of NLFFF algorithms have failed to arrive at consistent solutions when applied to (thus far, two) cases using the highest-available-resolution vector magnetogram data from Hinode/SOT-SP (in the region of the modeling area of interest) and line-of-sight magnetograms from SOHO/MDI (where vector data were not available). One issue is that NLFFF models require consistent, force-free vector magnetic boundary data, and vector magnetogram data sampling the photosphere do not satisfy this requirement. Consequently, several problems have arisen that are believed to affect such modeling efforts. We use AR 10953 to illustrate these problems, namely: (1) some of the far-reaching, current-carrying connections are exterior to the observational field of view, (2) the solution algorithms do not (yet) incorporate the measurement uncertainties in the vector magnetogram data, and/or (3) a better way is needed to account for the Lorentz forces within the layer between the photosphere and coronal base. In light of these issues, we conclude that it remains difficult to derive useful and significant estimates of physical quantities from NLFFF models.

  10. Optimization of the OPLS-AA Force Field for Long Hydrocarbons.

    Science.gov (United States)

    Siu, Shirley W I; Pluhackova, Kristyna; Böckmann, Rainer A

    2012-04-10

    The all-atom optimized potentials for liquid simulations (OPLS-AA) force field is a popular force field for simulating biomolecules. However, the current OPLS parameters for hydrocarbons developed using short alkanes cannot reproduce the liquid properties of long alkanes in molecular dynamics simulations. Therefore, the extension of OPLS-AA to (phospho)lipid molecules required for the study of biological membranes was hampered in the past. Here, we optimized the OPLS-AA force field for both short and long hydrocarbons. Following the framework of the OPLS-AA parametrization, we refined the torsional parameters for hydrocarbons by fitting to the gas-phase ab initio energy profiles calculated at the accurate MP2/aug-cc-pVTZ theory level. Additionally, the depth of the Lennard-Jones potential for methylene hydrogen atoms was adjusted to reproduce the densities and the heats of vaporization of alkanes and alkenes of different lengths. Optimization of partial charges finally allowed to reproduce the gel-to-liquid-phase transition temperature for pentadecane and solvation free energies. It is shown that the optimized parameter set (L-OPLS) yields improved hydrocarbon diffusion coefficients, viscosities, and gauche-trans ratios. Moreover, its applicability for lipid bilayer simulations is shown for a GMO bilayer in its liquid-crystalline phase.

  11. The force analysis for superparamagnetic nanoparticles-based gene delivery in an oscillating magnetic field

    Science.gov (United States)

    Sun, Jiajia; Shi, Zongqian; Jia, Shenli; Zhang, Pengbo

    2017-04-01

    Due to the peculiar magnetic properties and the ability to function in cell-level biological interaction, superparamagnetic nanoparticles (SMNP) have been being the attractive carrier for gene delivery. The superparamagnetic nanoparticles with surface-bound gene vector can be attracted to the surface of cells by the Kelvin force provided by external magnetic field. In this article, the influence of the oscillating magnetic field on the characteristics of magnetofection is studied in terms of the magnetophoretic velocity. The magnetic field of a cylindrical permanent magnet is calculated by equivalent current source (ECS) method, and the Kelvin force is derived by using the effective moment method. The results show that the static magnetic field accelerates the sedimentation of the particles, and drives the particles inward towards the axis of the magnet. Based on the investigation of the magnetophoretic velocity of the particle under horizontally oscillating magnetic field, an oscillating velocity within the amplitude of the magnet oscillation is observed. Furthermore, simulation results indicate that the oscillating amplitude plays an important role in regulating the active region, where the particles may present oscillating motion. The analysis of the magnetophoretic velocity gives us an insight into the physical mechanism of the magnetofection. It's also helpful to the optimal design of the magnetofection system.

  12. High magnetic field science and its application in the United States current status and future directions

    CERN Document Server

    National Research Council of the National Academies

    2013-01-01

    The Committee to Assess the Current Status and Future Direction of High Magnetic Field Science in the United States was convened by the National Research Council in response to a request by the National Science Foundation. This report answers three questions: (1) What is the current state of high-field magnet science, engineering, and technology in the United States, and are there any conspicuous needs to be addressed? (2) What are the current science drivers and which scientific opportunities and challenges can be anticipated over the next ten years? (3) What are the principal existing and planned high magnetic field facilities outside of the United States, what roles have U.S. high field magnet development efforts played in developing those facilities, and what potentials exist for further international collaboration in this area? A magnetic field is produced by an electrical current in a metal coil. This current exerts an expansive force on the coil, and a magnetic field is "high" if it challenges the str...

  13. Formation of current filaments and magnetic field generation in a quantum current-carrying plasma

    Energy Technology Data Exchange (ETDEWEB)

    Niknam, A. R. [Laser and Plasma Research Institute, Shahid Beheshti University, G.C., Tehran (Iran, Islamic Republic of); Taghadosi, M. R.; Majedi, S.; Khorashadizadeh, S. M. [Physics Department, University of Birjand, Birjand (Iran, Islamic Republic of)

    2013-09-15

    The nonlinear dynamics of filamentation instability and magnetic field in a current-carrying plasma is investigated in the presence of quantum effects using the quantum hydrodynamic model. A new nonlinear partial differential equation is obtained for the spatiotemporal evolution of the magnetic field in the diffusion regime. This equation is solved by applying the Adomian decomposition method, and then the profiles of magnetic field and electron density are plotted. It is shown that the saturation time of filamentation instability increases and, consequently, the instability growth rate and the magnetic field amplitude decrease in the presence of quantum effects.

  14. International Acquisitons in Multinacionals: Under a Force Field

    Directory of Open Access Journals (Sweden)

    Américo da Costa Ramos Filho

    2010-12-01

    Full Text Available The purpose of this essay is to debate the performance of multinational companies concerning the management alternatives of their foreign unities, especially the ones derived from acquisitions, with consequences on the interaction between the headquarters and its subsidiaries or colligates and the managerial learning and knowledge associated to this process. First the problematic of internationalized companies by foreign direct investments – FDI’s, mainly by acquisitions and strategic alliances, is discussed. The intensity of the assimilation and interchange of values and practices within organizations in interacting process is stressed, including a set of typologies derived from the existing related literature. After this, a more specific approach about intra and interorganization aspects of the multinationals is performed, related to strategies, competences and roles of headquarters and subsidiaries, as well as their impact on the knowledge flux and its derived learning modes, evolving a established typologies set. The next step is to discuss two visions about the opposition between the universal and the particular in international management, with global and contextual aspects: a convergence-divergence opposition, like a force field, impacting on the knowledge transfer. Finally, some concluding comments are made, emphasizing, for the purpose of contribution, another type of multinationals typology relating the convergence-divergence duality to the organizational and national levels, as well the positioning of the companies in the resulted matrix.

  15. Quantum mechanical force fields for condensed phase molecular simulations

    Science.gov (United States)

    Giese, Timothy J.; York, Darrin M.

    2017-09-01

    Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

  16. Polarizable water model for the coarse-grained MARTINI force field.

    Directory of Open Access Journals (Sweden)

    Semen O Yesylevskyy

    2010-06-01

    Full Text Available Coarse-grained (CG simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization, and thus a proper screening of interactions depending on the local environment, is absent. Given the important role of water as a ubiquitous solvent in biological systems, its treatment is crucial to the properties derived from simulation studies. Here, we parameterize a polarizable coarse-grained water model to be used in combination with the CG MARTINI force field. Using a three-bead model to represent four water molecules, we show that the orientational polarizability of real water can be effectively accounted for. This has the consequence that the dielectric screening of bulk water is reproduced. At the same time, we parameterized our new water model such that bulk water density and oil/water partitioning data remain at the same level of accuracy as for the standard MARTINI force field. We apply the new model to two cases for which current CG force fields are inadequate. First, we address the transport of ions across a lipid membrane. The computed potential of mean force shows that the ions now naturally feel the change in dielectric medium when moving from the high dielectric aqueous phase toward the low dielectric membrane interior. In the second application we consider the electroporation process of both an oil slab and a lipid bilayer. The electrostatic field drives the formation of water filled pores in both cases, following a similar mechanism as seen with atomistically detailed models.

  17. Retrieving hydrological signals from current and future gravity field missions

    Science.gov (United States)

    Pail, Roland; Horvath, Alexander

    2017-04-01

    The Global Geodetic Observing System is formed by three pillars: Changes in Earth's shape, gravity field and rotation. Dedicated satellite missions are crucial in the determination and monitoring of the Earth's gravity field. Monitoring the gravity field and studying mass transport phenomena, responsible for the temporal variability of the gravity field, are of high interest. Especially the hydrology is of importance since the mechanisms of water redistribution and unexpected events like floods and droughts can have significant socio-economic impact. The presented study investigates in the possibilities and limits of current space geodetic missions like GRACE to observe such effects. The main target of the study is to determine the potential gain in accuracy as well as spatial and temporal resolution of target signals like hydrological events, whilst operating future mission scenarios. The results from a series of comprehensive simulation runs are presented to demonstrate the benefits to society operating dedicated future space geodetic gravity field missions.

  18. Field-aligned currents during northward interplanetary magnetic field: Morphology and causes

    DEFF Research Database (Denmark)

    Vennerstrøm, Susanne; Moretto, T.; Rastatter, L.

    2005-01-01

    [1] We present the results of a global MHD simulation of solar wind magnetosphere interaction during northward IMF. In particular, we emphasize the effect of the IMF By component on the reconnection geometry and the mapping along field lines to the polar ionosphere, through field-aligned currents....... However, the idea that the NBZ currents rotate to form the two sheets of FACs sandwiching the ionospheric DPY current is only partly confirmed by the simulation....

  19. Simultaneous field-aligned currents at Swarm and Cluster satellites

    DEFF Research Database (Denmark)

    Dunlop, M. W.; Yang, J. Y.; Yang, Y. Y.

    2015-01-01

    We show for the first time, with direct, multispacecraft calculations of electric current density, and other methods, matched signatures of field-aligned currents (FACs) sampled simultaneously near the ionosphere at low (∼500km altitude) orbit and in the magnetosphere at medium (similar to 2.5 RE...... find clear evidence of both small-scale and large-scale FACs and clear matching of the behavior and structure of the large-scale currents at both Cluster and Swarm. The methodology is made possible through the joint operations of Cluster and Swarm, which contain, in the first several months of Swarm...... operations, a number of close three-spacecraft configurations....

  20. The effect of toroidal field on the rotating magnetic field current drive in rotamak plasmas

    Institute of Scientific and Technical Information of China (English)

    Zhong Fang-Chuan; Huang Tian-Sen; Petrov Yuri

    2007-01-01

    A rotamak is one kind of compact spherically shaped magnetic-confinement device. In a rotamak the plasma current is driven by means of rotating magnetic field (RMF). The driven current can reverse the original equilibrium field and generate a field-reversed-configuration. In a conventional rotamak, a toroidal field (TF) is not necessary for the RMF to drive plasma current, but it was found that the present of an additional TF can influence the RMF current drive. In this paper the effect of TF on the RMF current drive in a rotamak are investigated in some detail.The experimental results show that addition of TF increases the RMF driven current greatly and enhances the RMF penetration dramatically. Without TF, the RMF can only penetrate into plasma in the edge region. When a TF is added, the RMF can reach almost the whole plasma region. This is an optimal strength of toroidal magnetic field for getting maximum plasma current when Bv and radio frequency generator power are fixed. Besides driving current,the RMF generates high harmonic fields in rotamak plasma. The effect of TF on the harmonic field spectra are also reported.

  1. The Properties of Light Pressure Force with High Order in Laser Fields

    Institute of Scientific and Technical Information of China (English)

    陈险峰; 方建兴; 朱士群

    2002-01-01

    In this paper, the light pressure force in low and high intensity laser fields is derived. The exact numerical results of forces Fn∥(n=0,1,2,3,4,5,6…) through the matrix continued fraction method are presented. At low intensity field (G=1), the spatially averaged force F0∥ gives a cooling effect at the negative detuning. At high intensity (G=64), the effects of the forces with higher order (n≥2) appear and the contributes of the forces with odd or even order are opposite. It is great different from no high order force at low intensity.

  2. Birkeland current effects on high-latitude groundmagnetic field perturbations

    CERN Document Server

    Laundal, K M; Lehtinen, N; Gjerloev, J W; Østgaard, N; Tenfjord, P; Reistad, J P; Snekvik, K; Milan, S E; Ohtani, S; Anderson, B J

    2016-01-01

    Magnetic perturbations on ground at high latitudes are directly associated only with the divergence-free component of the height-integrated horizontal ionospheric current, $\\textbf{J}_{\\perp,df}$. Here we show how $\\textbf{J}_{\\perp,df}$ can be expressed as the total horizontal current $\\textbf{J}_\\perp$ minus its curl-free component, the latter being completely determined by the global Birkeland current pattern. Thus in regions where $\\textbf{J}_\\perp = 0$, the global Birkeland current distribution alone determines the local magnetic perturbation. We show with observations from ground and space that in the polar cap, the ground magnetic field perturbations tend to align with the Birkeland current contribution in darkness but not in sunlight. We also show that in sunlight, the magnetic perturbations are typically such that the equivalent overhead current is anti-parallel to the convection, indicating that the Hall current system dominates. Thus the ground magnetic field in the polar cap relates to different c...

  3. A New Authorization for Use of Military Force Against the Islamic State: Issues and Current Proposals

    Science.gov (United States)

    2017-02-21

    A New Authorization for Use of Military Force Against the Islamic State: Issues and Current Proposals Matthew C. Weed Specialist in Foreign...Policy Legislation February 21, 2017 Congressional Research Service 7-5700 www.crs.gov R43760 A New Authorization for Use of Military Force...Against the Islamic State Congressional Research Service Summary Since the United States embarked on a strategy to counter the Islamic State (also

  4. Field-aligned currents during northward IMF: Morphology and causes

    DEFF Research Database (Denmark)

    Vennerstrøm, Susanne; Moretto, T.; Rastätter, L.

    2005-01-01

    We present the results of a global MHD simulation of solar wind magnetosphere interaction during northward IMF. In particular, we emphasize the effect of the IMF B y component on the reconnection geometry and the mapping along field lines to the polar ionosphere, through field-aligned currents. We...... dayside field lines. The existence of a small nonzero IMF B y component, however, effectively acts to open up the magnetosphere. When ∣B y ∣ position of the polar cap is strongly asymmetric with respect to the noon-midnight meridian, depending on the sign of B y . In the northern hemisphere for B...... y positive(negative) the polar cap is then located mainly in the dawnside (duskside), in close accordance with what have been observed using particle precipitation data or auroral observations. The simulated NBZ currents map to major portions of the magnetopause: the flanks and the mantle. They can...

  5. Complementary numerical–experimental benchmarking for shape optimization and validation of structures subjected to wave and current forces

    DEFF Research Database (Denmark)

    Markus, D.; Ferri, Francesco; Wüchner, R.

    2015-01-01

    that focuses on differences in load curves resulting from 2D and 3D flows. It is shown that the major trends predicted by the numerical simulations are also captured in the experiment, highlighting the potential of CFD as a powerful tool for shape optimization studies. The overall aim of the paper...... variations of the structure on the resulting horizontal forces. Steady current conditions, dynamic loading due to waves, and combined wave–current scenarios are considered. A clear focus is put on simplicity and reproducibility, allowing for efficient testing of related methods and codes. This is achieved...... by defining a simple test geometry, altered in one design variable only, and by designing the test case such that a two dimensional analysis of the flow fields is possible. The force sensitivities to changes in the geometry are determined both numerically and experimentally for a great bandwidth of different...

  6. Electric field profiling by current transients in silicon diodes

    CERN Document Server

    Menichelli, D; Borchi, E; Toci, G

    2002-01-01

    A novel method, suitable to evaluate the electric field distribution in the space charge region of silicon diodes directly from the measurement of their pulse current response, is proposed. A Transient Current Technique experimental setup, based on a nano-second UV laser, is used for this purpose. It is shown that the problem of solving the basic equations, connecting the current response to the electric field distribution, can be expressed by a linear integral equation. An iterative mathematical procedure is used to obtain the solution, and a spatial resolution of about 10 mu m, comparable to the accuracy obtainable from other commonly used techniques, is deduced from the numerical tests. A preliminary analysis of measured data has also been carried out; the results are encouraging, but they point out that a refinement of the transport model is needed to reach a satisfactorily practical applicability.

  7. Electric field profiling by current transients in silicon diodes

    Energy Technology Data Exchange (ETDEWEB)

    Menichelli, D. E-mail: menichelli@ingfil.ing.unifi.it; Serafini, D.; Borchi, E.; Toci, G

    2002-01-11

    A novel method, suitable to evaluate the electric field distribution in the space charge region of silicon diodes directly from the measurement of their pulse current response, is proposed. A Transient Current Technique experimental setup, based on a nano-second UV laser, is used for this purpose. It is shown that the problem of solving the basic equations, connecting the current response to the electric field distribution, can be expressed by a linear integral equation. An iterative mathematical procedure is used to obtain the solution, and a spatial resolution of about 10 {mu}m, comparable to the accuracy obtainable from other commonly used techniques, is deduced from the numerical tests. A preliminary analysis of measured data has also been carried out; the results are encouraging, but they point out that a refinement of the transport model is needed to reach a satisfactorily practical applicability.

  8. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...

  9. Two New Theories for the Current Charge Relativity and the Electric Origin of the Magnetic Force Between Two Filamentary Current Elements

    CERN Document Server

    Shadid, Waseem G T

    2016-01-01

    This paper presents two new theories and a new current representation to explain the magnetic force between two filamentary current elements as a result of electric force interactions between current charges. The first theory states that a current has an electric charge relative to its moving observer. The second theory states that the magnetic force is an electric force in origin. The new current representation characterizes a current as equal amounts of positive and negative point charges moving in opposite directions at the speed of light. Previous work regarded electricity and magnetism as different aspects of the same subject. One effort was made by Johnson to unify the origin of electricity and magnetism, but this effort yielded a formula that is unequal to the well-known magnetic force law. The explanation provided for the magnetic force depends on three factors: 1) representing the electric current as charges moving at the speed of light, 2) considering the relative velocity between moving charges, an...

  10. A mechanism for the dynamo terms to sustain closed-flux current, including helicity balance, by driving current which crosses the magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Jarboe, T. R.; Nelson, B. A.; Sutherland, D. A. [University of Washington, Seattle, Washington 98195 (United States)

    2015-07-15

    An analysis of imposed dynamo current drive (IDCD) [T.R. Jarboe et al., Nucl. Fusion 52 083017 (2012)] reveals: (a) current drive on closed flux surfaces seems possible without relaxation, reconnection, or other flux-surface-breaking large events; (b) the scale size of the key physics may be smaller than is often computationally resolved; (c) helicity can be sustained across closed flux; and (d) IDCD current drive is parallel to the current which crosses the magnetic field to produce the current driving force. In addition to agreeing with spheromak data, IDCD agrees with selected tokamak data.

  11. Using J-coupling constants for force field validation: application to hepta-alanine.

    Science.gov (United States)

    Georgoulia, Panagiota S; Glykos, Nicholas M

    2011-12-29

    A computational solution to the protein folding problem is the holy grail of biomolecular simulation and of the corresponding force fields. The complexity of the systems used for folding simulations precludes a direct feedback between the simulations and the force fields, thus necessitating the study of simpler systems with sufficient experimental data to allow force field optimization and validation. Recent studies on short polyalanine peptides of increasing length (up to penta-alanine) indicated the presence of a systematic deviation between the experimental (NMR-derived) J-couplings and the great majority of biomolecular force fields, with the χ(2) values for even the best-performing force fields being in the 1.4-1.8 range. Here we show that by increasing the number of residues to seven and by achieving convergence through an increase of the simulation time to 2 μs, we can identify one force field (the AMBER99SB force field, out of the three force fields studied) which when compared with the experimental J-coupling data (and for a specific set of Karplus equation parameters and estimated J-coupling errors previously used in the literature) gave a value of χ(2) = 0.99, indicating that full statistical consistency between experiment and simulation is feasible. However, and as a detailed analysis of the effects of estimated errors shows, the χ(2) values may be unsuitable as indicators of the goodness of fit of the various biomolecular force fields. © 2011 American Chemical Society

  12. Distinct haptic cues do not reduce interference when learning to reach in multiple force fields.

    Directory of Open Access Journals (Sweden)

    Nicholas Cothros

    Full Text Available BACKGROUND: Previous studies of learning to adapt reaching movements in the presence of novel forces show that learning multiple force fields is prone to interference. Recently it has been suggested that force field learning may reflect learning to manipulate a novel object. Within this theoretical framework, interference in force field learning may be the result of static tactile or haptic cues associated with grasp, which fail to indicate changing dynamic conditions. The idea that different haptic cues (e.g. those associated with different grasped objects signal motor requirements and promote the learning and retention of multiple motor skills has previously been unexplored in the context of force field learning. METHODOLOGY/PRINCIPLE FINDINGS: The present study tested the possibility that interference can be reduced when two different force fields are associated with differently shaped objects grasped in the hand. Human subjects were instructed to guide a cursor to targets while grasping a robotic manipulandum, which applied two opposing velocity-dependent curl fields to the hand. For one group of subjects the manipulandum was fitted with two different handles, one for each force field. No attenuation in interference was observed in these subjects relative to controls who used the same handle for both force fields. CONCLUSIONS/SIGNIFICANCE: These results suggest that in the context of the present learning paradigm, haptic cues on their own are not sufficient to reduce interference and promote learning multiple force fields.

  13. Field-aligned currents during northward IMF: Morphology and causes

    DEFF Research Database (Denmark)

    Vennerstrøm, Susanne; Moretto, T.; Rastätter, L.

    2005-01-01

    We present the results of a global MHD simulation of solar wind magnetosphere interaction during northward IMF. In particular, we emphasize the effect of the IMF B y component on the reconnection geometry and the mapping along field lines to the polar ionosphere, through field-aligned currents. We...... find that the existence and geometry of the polar cap is closely connected to the IMF B y component. During strictly northward IMF the simulated magnetosphere can remain essentially closed because the solar wind field lines reconnect in both hemispheres, thereby creating newly reconnected closed...... dayside field lines. The existence of a small nonzero IMF B y component, however, effectively acts to open up the magnetosphere. When ∣B y ∣

  14. Power counting for nuclear forces in chiral effective field theory

    CERN Document Server

    Long, Bingwei

    2016-01-01

    The present note summarizes the discourse on power counting issues of chiral nuclear forces, with an emphasis on renormalization-group invariance. Given its introductory nature, I will lean toward narrating a coherent point of view on the concepts, rather than covering comprehensively the development of chiral nuclear forces in different approaches.

  15. Power counting for nuclear forces in chiral effective field theory

    Science.gov (United States)

    Long, Bingwei

    2016-02-01

    The present note summarizes the discourse on power counting issues of chiral nuclear forces, with an emphasis on renormalization-group invariance. Given its introductory nature, I will lean toward narrating a coherent point of view on the concepts, rather than covering comprehensively the development of chiral nuclear forces in different approaches.

  16. Determinants of the electric field during transcranial direct current stimulation.

    Science.gov (United States)

    Opitz, Alexander; Paulus, Walter; Will, Susanne; Antunes, Andre; Thielscher, Axel

    2015-04-01

    Transcranial direct current stimulation (tDCS) causes a complex spatial distribution of the electric current flow in the head which hampers the accurate localization of the stimulated brain areas. In this study we show how various anatomical features systematically shape the electric field distribution in the brain during tDCS. We constructed anatomically realistic finite element (FEM) models of two individual heads including conductivity anisotropy and different skull layers. We simulated a widely employed electrode montage to induce motor cortex plasticity and moved the stimulating electrode over the motor cortex in small steps to examine the resulting changes of the electric field distribution in the underlying cortex. We examined the effect of skull thickness and composition on the passing currents showing that thinner skull regions lead to higher electric field strengths. This effect is counteracted by a larger proportion of higher conducting spongy bone in thicker regions leading to a more homogenous current over the skull. Using a multiple regression model we could identify key factors that determine the field distribution to a significant extent, namely the thicknesses of the cerebrospinal fluid and the skull, the gyral depth and the distance to the anode and cathode. These factors account for up to 50% of the spatial variation of the electric field strength. Further, we demonstrate that individual anatomical factors can lead to stimulation "hotspots" which are partly resistant to electrode positioning. Our results give valuable novel insights in the biophysical foundation of tDCS and highlight the importance to account for individual anatomical factors when choosing an electrode montage. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Direct-current-like Phase Space Manipulation Using Chirped Alternating Current Fields

    Energy Technology Data Exchange (ETDEWEB)

    P.F. Schmit and N.J. Fisch

    2010-02-01

    Waves in plasmas can accelerate particles that are resonant with the wave. A dc electric field also accelerates particles, but without a resonance discrimination, which makes the acceleration mechanism profoundly different. Whereas wave-particle acceleration mechanisms have been widely discussed in the literature, this work discusses the direct analogy between wave acceleration and dc field acceleration in a particular parameter regime explored in previous works. Apart from the academic interest of this correspondence, there may be practical advantages in using waves to mimic dc electric fields, for example, in driving plasma current with high efficiency.

  18. Depolarization of a piezoelectric film under an alternating current field

    Science.gov (United States)

    Kwok, K. W.; Cheung, M. K.; Chan, H. L. W.; Choy, C. L.

    2007-03-01

    In this article, we demonstrate that a sol-gel-derived niobium-doped lead zirconate titanate film can be depolarized by the application of alternating current (ac) fields of diminishing amplitude and we explain the phenomenon based on the concept of the Preisach model. The amplitude of the ac fields is decreased from 20 to 2 MV/m in ten steps. The observed piezoelectric coefficient of the film decreases after each ac field step. Depending on the initial polarization and the direction of the ac fields, the piezoelectric coefficient can decrease to a very small value indicating the complete depolarization of the film. Our results reveal the existence of a distribution of the switching fields in the microdomains (Preisach dipolar units), and that because of mutual interactions the magnitudes of the switch-up and switch-down fields for each microdomain are not necessarily the same. Our results also suggest that the sputter deposition of the top electrode can induce more "down-state" microdomains, thus giving rise to an initial polarization in the film. Because of interactions with other microdomains or other effects, part of these microdomains exhibit very high switching fields.

  19. Real-space phase-field simulation of piezoresponse force microscopy accounting for stray electric fields

    Science.gov (United States)

    Yang, Lun; Dayal, Kaushik

    2012-04-01

    Piezoresponse force microscopy (PFM) is a powerful scanning-probe technique used to characterize important aspects of the microstructure in ferroelectrics. It has been widely applied to understand domain patterns, domain nucleation and the structure of domain walls. In this paper, we apply a real-space phase-field model to consistently simulate various PFM configurations. We model the PFM tip as a charged region that is external to the ferroelectric, and implement a boundary element method to efficiently and accurately account for the external stray fields that mediate the interactions between the tip and the ferroelectric. Our phase-field model and the solution method together are able to account for the electrical fields both within the specimen as well as those outside, and also consistently solve for the resulting electromechanical response with the same phase-field model. We apply this to various problems: first, the effect of crystal lattice orientation on the induced tip displacement and rotation; second, PFM scanning of a 90° domain wall that emerges at a free surface; third, the effect of closure domain microstructure on PFM response; fourth, the effect of surface modulations on PFM response; and fifth, the effect of surface charge compensation on PFM response.

  20. Normalized velocity profiles of field-measured turbidity currents

    Science.gov (United States)

    Xu, Jingping

    2010-01-01

    Multiple turbidity currents were recorded in two submarine canyons with maximum speed as high as 280 cm/s. For each individual turbidity current measured at a fixed station, its depth-averaged velocity typically decreased over time while its thickness increased. Some turbidity currents gained in speed as they traveled downcanyon, suggesting a possible self-accelerating process. The measured velocity profiles, first in this high resolution, allowed normalizations with various schemes. Empirical functions, obtained from laboratory experiments whose spatial and time scales are two to three orders of magnitude smaller, were found to represent the field data fairly well. The best similarity collapse of the velocity profiles was achieved when the streamwise velocity and the elevation were normalized respectively by the depth-averaged velocity and the turbidity current thickness. This normalization scheme can be generalized to an empirical function Y = exp(–αXβ) for the jet region above the velocity maximum. Confirming theoretical arguments and laboratory results of other studies, the field turbidity currents are Froude-supercritical.

  1. Superconducting toroidal field coil current densities for the TFCX

    Energy Technology Data Exchange (ETDEWEB)

    Kalsi, S.S.; Hooper, R.J.

    1985-04-01

    A major goal of the Tokamak Fusion Core Experiment (TFCX) study was to minimize the size of the device and achieve lowest cost. Two key factors influencing the size of the device employing superconducting magnets are toroidal field (TF) winding current density and its nuclear heat load withstand capability. Lower winding current density requires larger radial build of the winding pack. Likewise, lower allowable nuclear heating in the winding requires larger shield thickness between the plasma and coil. In order to achieve a low-cost device, it is essential to maximize the winding's current density and nuclear heating withhstand capability. To meet the above objective, the TFCX design specification adopted as goals a nominal winding current density of 3500 A/cm/sup 2/ with 10-T peak field at the winding and peak nuclear heat load limits of 1 MW/cm/sup 3/ for the nominal design and 50 MW/cm/sup 3/ for an advanced design. This study developed justification for these current density and nuclear heat load limits.

  2. Asymmetric toroidal eddy currents (ATEC) to explain sideways forces at JET

    Science.gov (United States)

    Roccella, R.; Roccella, M.; Riccardo, V.; Chiocchio, S.; Contributors, JET

    2016-10-01

    During some JET vertical displacement events (VDEs) plasma current and position are found to be toroidally asymmetric. When asymmetries lock, the vessel has been observed to move horizontally, consequently strong horizontal forces are expected following plasma asymmetries, whether locked or rotating. The cause of horizontal forces is, as already identified in previous works, the asymmetric circulation of current in the structures. The physics mechanism responsible for these asymmetric currents is instead an open issue and it is the object of the present analysis. In particular it will be shown that the asymmetry is not due to a direct exchange of current between plasma and structure (as in the case of halo currents) but to asymmetric conductive paths which arise, in the structures, when the plasma column asymmetrically wets the wall. Simulations of this phenomenon using finite element (FE) models have been conducted to reproduce the JET observation during locked and rotating asymmetric VDEs. Estimated sideways force, asymmetry (I\\text{p}\\text{asym} ) and normalized asymmetry (A\\text{p}\\text{asym} ) of plasma current, vertical position at different toroidal locations during the disruption and halo current asymmetry have been compared with measurements done at JET during upward AVDEs. The substantial match between experiments and simulations confirms the soundness of the assumptions. Furthermore, the same physical model applied to downward VDEs shows that divertor support and coils, together with the geometry of the limiting surfaces, considerably lessen asymmetric loads as experienced at JET after installing those components.

  3. The current and future status of the Concealed Information Test for field use

    Directory of Open Access Journals (Sweden)

    Izumi eMatsuda

    2012-11-01

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

  4. Nanoseconds field emitted current pulses from ZrC needles and field emitter arrays

    CERN Document Server

    Ganter, R; Betemps, R; Dehler, M; Gerber, T; Gobrecht, J; Gough, C; Johnson, M; Kirk, E; Knopp, G; Le Pimpec, F; Li, K; Paraliev, M; Pedrozzi, M; Rivkin, L; Schulz, L; Sehr, H; Wrulich, A F

    2006-01-01

    The properties of the electron source define the ultimate limit of the beam quality in linear accelerators like Free Electron Lasers (FEL). The goal is to develop an electron gun delivering beam emittance lower than current state of the art. Such a gun should reduce the cost and size of an X-ray Free Electron Laser (XFEL). In this paper we present two concepts of field emitter cathodes which could potentially produce low emittance beam. The first challenging parameter for such cathode is to emit peak current as high as 5 A. This is the minimum current requirement for the XFEL concept from Paul Scherrer Institut.1 Maximum current of 0.12 A and 0.58 A have been reached respectively with field emitter arrays (FEA) and single needle cathodes. Laser assisted field emission gave encouraging results to reach even higher peak current and to pre-bunch the beam.

  5. Telemedicine deployments within NATO military forces: a data analysis of current and projected capabilities.

    Science.gov (United States)

    Lam, David M; Poropatich, Ronald K

    2008-11-01

    Since the creation of the NATO Telemedicine Expert Panel (now renamed the TMED Expert Team) in 2000, when few nations had deployed telemedicine systems to support military field operations, this group has been encouraging the nations to deploy telemedicine (TMED) in support of their forces, and to write the use of TMED into NATO doctrine. This has been a relatively successful effort, and TMED is increasingly being used within the military medical structures of some NATO and Partnership for Peace nations to provide medical care to deployed military personnel. We report the results of a multinational survey of current and projected availability of various telemedicine modalities within the NATO medical services that are participating in the work of the TMED expert team (ET). Though only a "snapshot in time," and not representing all NATO nations, this is the first attempt to identify both current and planned TMED utilization within the multinational military medical community. Participating nations report that communication systems now in place at the lowest levels of medical support increasingly enable the routine use of Web-based teleconsultation modalities. Teleradiology is now being seen as the de facto standard for imaging support. While a number of nations report they have deployed capabilities for obtaining clinical consultations at a distance, most responding nations do not have a formal organizational structure to control and manage remote consultation and rely on informal clinical relationships (e.g., requesting consults from the deployed clinician's home hospital or from friends). Military electronic health records are in use by only a minority of nations and fewer still are capable of civilian interface. Less common TMED capabilities (e.g., tele-microbiology, tele-pathology, tele-medical maintenance) are being increasingly used, but are still rarely deployed. As a result of the findings of this survey, specific recommendations for expanding the use of

  6. On the theory of the electric field and current density in a superconductor carrying transport current

    Energy Technology Data Exchange (ETDEWEB)

    Carr, W.J. [LEI 700 Technology Dr., Pittsburgh, PA 15219 (United States)]. E-mail: wjamescarrjr@att.net

    2005-09-15

    A theory is given to explain the physics behind the flow of low-frequency ac transport current around a closed superconducting circuit, where the circuit consists of two long, straight, parallel, uniform conductors, connected to each other at one end and to an applied emf at the other end. Thus one conductor is the return path for the other. A question of interest is what drives the current at any given point in the circuit. The answer given here is a surface charge, where the purpose of the surface charge is to spread the local emf around the circuit, so that at each point in the conductor it produces, together with the electric field of the vector potential, the electric field necessary for the current to flow. But it is then necessary to explain how the surface charge gets there, which is the central problem of the present analysis. The conclusion is that the total current density consists of the superposition of a large transport current and a very much smaller current system of a different symmetry. The transport current density is defined as a two-dimensional current density with no divergence. It flows uniformly along the conductor length, but can vary over the cross-section. The small additional current density has a much different symmetry, being three-dimensional and diverging at the surface of the conductor. Based on a slightly modified Bean model the transport current is treated as supercurrent having the value {+-}J {sub c}, while the small additional system of current is like normal current, with a density given by the electric field divided by a resistivity. The electric field is computed from the sum of the negative time derivative of the vector potential and the negative gradient of the scalar potential due to the surface charge. It has components parallel and perpendicular to the long axis of the conductor. Thus the small normal current density has a perpendicular component which flows into or out of the surface thereby creating the surface charge

  7. Research on Field Emission and Dark Current in ILC Cavities

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Kexin; Li, Yongming; Palczewski, Ari; Geng, Rongli

    2013-09-01

    Field emission and dark current are issues of concern for SRF cavity performance and SRF linac operation. Complete understanding and reliable control of the issue are still needed, especially in full-scale multi-cell cavities. Our work aims at developing a generic procedure for finding an active field emitter in a multi-cell cavity and benchmarking the procedure through cavity vertical test. Our ultimate goal is to provide feedback to cavity preparation and cavity string assembly in order to reduce or eliminate filed emission in SRF cavities. Systematic analysis of behaviors of field emitted electrons is obtained by ACE3P developed by SLAC. Experimental benchmark of the procedure was carried out in a 9-cell cavity vertical test at JLab. The energy spectrum of Bremsstrahlung X-rays is measured using a NaI(Tl) detector. The end-point energy in the X-ray energy spectrum is taken as the highest kinetic electron energy to predict longitudinal position of the active field emitter. Angular location of the field emitter is determined by an array of silicon diodes around irises of the cavity. High-resolution optical inspection was conducted at the predicted field emitter location.

  8. Alternative methods for skin irritation testing: the current status : ECVAM skin irritation task force report 1

    NARCIS (Netherlands)

    Botham, P.A.; Earl, L.K.; Fentem, J.H.; Roguet, R.; Sandt, J.J.M.

    1998-01-01

    The ECVAM Skin Irritation Task Force was established in November 1996, primarily to prepare a report on the current status of the development and validation of alternative tests for skin irritation and corrosion and, in particular, to identify any appropriate non-animal tests for predicting human

  9. Alternative methods for skin irritation testing: the current status : ECVAM skin irritation task force report 1

    NARCIS (Netherlands)

    Botham, P.A.; Earl, L.K.; Fentem, J.H.; Roguet, R.; Sandt, J.J.M.

    1998-01-01

    The ECVAM Skin Irritation Task Force was established in November 1996, primarily to prepare a report on the current status of the development and validation of alternative tests for skin irritation and corrosion and, in particular, to identify any appropriate non-animal tests for predicting human sk

  10. Electrical transport properties of oligothiophene based molecular films studied by current sensing Atomic Force Microscopy

    NARCIS (Netherlands)

    Hendriksen, Bas L.M.; Martin, Florent; Qi, Yabing; Qi, Y.; Mauldin, Clayton; Vukmirovic, Nenad; Ren, JunFeng; Wormeester, Herbert; Katan, Allard J.; Altoe, Virginia; Aloni, Shaul; Frechet, Jean M.J.; Wang, Lin-Wang; Salmeron, Miquel

    2011-01-01

    Using conducting probe atomic force microscopy (CAFM) we have investigated the electrical conduction properties of monolayer films of a pentathiophene derivative on a SiO2/Si-p+ substrate. By a combination of current–voltage spectroscopy and current imaging we show that lateral charge transport

  11. Nonlinear Force-Free Magnetic Field Modeling of the Solar Corona: A Critical Assessment

    Science.gov (United States)

    De Rosa, M. L.; Schrijver, C. J.; Barnes, G.; Leka, K. D.; Lites, B. W.; Aschwanden, M. J.; McTiernan, J. M.; Régnier, S.; Thalmann, J.; Valori, G.; Wheatland, M. S.; Wiegelmann, T.; Cheung, M.; Conlon, P. A.; Fuhrmann, M.; Inhester, B.; Tadesse, T.

    2008-12-01

    Nonlinear force-free field (NLFFF) modeling promises to provide accurate representations of the structure of the magnetic field above solar active regions, from which estimates of physical quantities of interest (e.g., free energy and helicity) can be made. However, the suite of NLFFF algorithms have so far failed to arrive at consistent solutions when applied to cases using the highest-available-resolution vector magnetogram data from Hinode/SOT-SP (in the region of the modeling area of interest) and line-of-sight magnetograms from SOHO/MDI (where vector data were not been available). It is our view that the lack of robust results indicates an endemic problem with the NLFFF modeling process, and that this process will likely continue to fail until (1) more of the far-reaching, current-carrying connections are within the observational field of view, (2) the solution algorithms incorporate the measurement uncertainties in the vector magnetogram data, and/or (3) a better way is found to account for the Lorentz forces within the layer between the photosphere and coronal base. In light of these issues, we conclude that it remains difficult to derive useful and significant estimates of physical quantities from NLFFF models.

  12. Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone

    Science.gov (United States)

    Ponomarev, Sergei Y.; Kaminski, George A.

    2011-01-01

    A previously introduced POSSIM (POlarizable Simulations with Second order Interaction Model) force field has been extended to include parameters for alanine peptides and protein backbones. New features were introduced into the fitting protocol, as compared to the previous generation of the polarizable force field for proteins. A reduced amount of quantum mechanical data was employed in fitting the electrostatic parameters. Transferability of the electrostatics between our recently developed NMA model and the protein backbone was confirmed. Binding energy and geometry for complexes of alanine dipeptide with a water molecule were estimated and found in a good agreement with high-level quantum mechanical results (for example, the intermolecular distances agreeing within ca. 0.06Å). Following the previously devised procedure, we calculated average errors in alanine di- and tetra-peptide conformational energies and backbone angles and found the agreement to be adequate (for example, the alanine tetrapeptide extended-globular conformational energy gap was calculated to be 3.09 kcal/mol quantim mechanically and 3.14 kcal/mol with the POSSIM force field). However, we have now also included simulation of a simple alpha-helix in both gas-phase and water as the ultimate test of the backbone conformational behavior. The resulting alanine and protein backbone force field is currently being employed in further development of the POSSIM fast polarizable force field for proteins. PMID:21743799

  13. A current limiter with superconducting coil for magnetic field shielding

    Science.gov (United States)

    Kaiho, K.; Yamaguchi, H.; Arai, K.; Umeda, M.; Yamaguchi, M.; Kataoka, T.

    2001-05-01

    The magnetic shield type superconducting fault current limiter have been built and successfully tested in ABB corporate research and so on. The device is essentially a transformer in which the secondary winding is the superconducting tube. However, due to the large AC losses and brittleness of the superconducting bulk tube, they have not yet entered market. A current limiter with superconducting coil for the magnetic field shielding is considered. By using the superconducting coil made by the multi-filamentary high Tc superconductor instead of the superconducting bulk tube, the AC losses can be reduced due to the reduced superconductor thickness and the brittleness of the bulk tube can be avoidable. This paper presents a preliminary consideration of the magnetic shield type superconducting fault current limiter with superconducting coil as secondary winding and their AC losses in comparison to that of superconducting bulk in 50 Hz operation.

  14. How sensitive are nanosecond molecular dynamics simulations of proteins to changes in the force field?

    NARCIS (Netherlands)

    Villa, Alessandra; Fan, Hao; Wassenaar, Tsjerk; Mark, Alan E.

    2007-01-01

    The sensitivity of molecular dynamics simulations to variations in the force field has been examined in relation to a set of 36 structures corresponding to 31 proteins simulated by using different versions of the GROMOS force field. The three parameter sets used (43a1, 53a5, and 53a6) differ signifi

  15. Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

    NARCIS (Netherlands)

    García-Pérez, E.; Serra-Crespo,P.; Hamad, S.; Kapteijn, F.; Gascon, J.

    2014-01-01

    Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations o

  16. Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

    NARCIS (Netherlands)

    García-Pérez, E.; Serra-Crespo,P.; Hamad, S.; Kapteijn, F.; Gascon, J.

    2014-01-01

    Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations

  17. Artificial force fields for multi-agent simulations of maritime traffic and risk estimation

    NARCIS (Netherlands)

    Xiao, F.; Ligteringen, H.; Van Gulijk, C.; Ale, B.J.M.

    2012-01-01

    A probabilistic risk model is designed to estimate probabilities of collisions for shipping accidents in busy waterways. We propose a method based on multi-agent simulation that uses an artificial force field to model ship maneuvers. The artificial force field is calibrated by AIS data (Automatic Id

  18. Pilot Field Demonstration of Alternative Fuels in Force Projection Petroleum and Water Distribution Equipment

    Science.gov (United States)

    2014-09-04

    UNCLASSIFIED UNCLASSIFIED PILOT FIELD DEMONSTRATION OF ALTERNATIVE FUELS IN FORCE PROJECTION PETROLEUM AND WATER DISTRIBUTION EQUIPMENT...Fort Belvoir, Virginia 22060- 6218. Disposition Instructions Destroy this report when no longer needed. Do not return it to the originator ...UNCLASSIFIED UNCLASSIFIED PILOT FIELD DEMONSTRATION OF ALTERNATIVE FUELS IN FORCE PROJECTION PETROLEUM AND WATER DISTRIBUTION EQUIPMENT

  19. Optical Characterization of Lorentz Force Based CMOS-MEMS Magnetic Field Sensor

    Directory of Open Access Journals (Sweden)

    John Ojur Dennis

    2015-07-01

    Full Text Available Magnetic field sensors are becoming an essential part of everyday life due to the improvements in their sensitivities and resolutions, while at the same time they have become compact, smaller in size and economical. In the work presented herein a Lorentz force based CMOS-MEMS magnetic field sensor is designed, fabricated and optically characterized. The sensor is fabricated by using CMOS thin layers and dry post micromachining is used to release the device structure and finally the sensor chip is packaged in DIP. The sensor consists of a shuttle which is designed to resonate in the lateral direction (first mode of resonance. In the presence of an external magnetic field, the Lorentz force actuates the shuttle in the lateral direction and the amplitude of resonance is measured using an optical method. The differential change in the amplitude of the resonating shuttle shows the strength of the external magnetic field. The resonance frequency of the shuttle is determined to be 8164 Hz experimentally and from the resonance curve, the quality factor and damping ratio are obtained. In an open environment, the quality factor and damping ratio are found to be 51.34 and 0.00973 respectively. The sensitivity of the sensor is determined in static mode to be 0.034 µm/mT when a current of 10 mA passes through the shuttle, while it is found to be higher at resonance with a value of 1.35 µm/mT at 8 mA current. Finally, the resolution of the sensor is found to be 370.37 µT.

  20. Optical Characterization of Lorentz Force Based CMOS-MEMS Magnetic Field Sensor.

    Science.gov (United States)

    Dennis, John Ojur; Ahmad, Farooq; Khir, M Haris Bin Md; Bin Hamid, Nor Hisham

    2015-07-27

    Magnetic field sensors are becoming an essential part of everyday life due to the improvements in their sensitivities and resolutions, while at the same time they have become compact, smaller in size and economical. In the work presented herein a Lorentz force based CMOS-MEMS magnetic field sensor is designed, fabricated and optically characterized. The sensor is fabricated by using CMOS thin layers and dry post micromachining is used to release the device structure and finally the sensor chip is packaged in DIP. The sensor consists of a shuttle which is designed to resonate in the lateral direction (first mode of resonance). In the presence of an external magnetic field, the Lorentz force actuates the shuttle in the lateral direction and the amplitude of resonance is measured using an optical method. The differential change in the amplitude of the resonating shuttle shows the strength of the external magnetic field. The resonance frequency of the shuttle is determined to be 8164 Hz experimentally and from the resonance curve, the quality factor and damping ratio are obtained. In an open environment, the quality factor and damping ratio are found to be 51.34 and 0.00973 respectively. The sensitivity of the sensor is determined in static mode to be 0.034 µm/mT when a current of 10 mA passes through the shuttle, while it is found to be higher at resonance with a value of 1.35 µm/mT at 8 mA current. Finally, the resolution of the sensor is found to be 370.37 µT.

  1. Structural tuning of nanogaps using electromigration induced by field emission current with bipolar biasing

    Energy Technology Data Exchange (ETDEWEB)

    Yagi, Mamiko; Ito, Mitsuki; Shirakashi, Jun-ichi, E-mail: shrakash@cc.tuat.ac.jp [Department of Electrical and Electronic Engineering, Tokyo University of Agriculture and Technology, Koganei, Tokyo 184-8588 (Japan)

    2015-07-07

    We report a new method for fabrication of Ni nanogaps based on electromigration induced by a field emission current. This method is called “activation” and is demonstrated here using a current source with alternately reversing polarities. The activation procedure with alternating current bias, in which the current source polarity alternates between positive and negative bias conditions, is performed with planar Ni nanogaps defined on SiO{sub 2}/Si substrates at room temperature. During negative biasing, a Fowler-Nordheim field emission current flows from the source (cathode) to the drain (anode) electrode. The Ni atoms at the tip of the drain electrode are thus activated and then migrate across the gap from the drain to the source electrode. In contrast, in the positive bias case, the field emission current moves the activated atoms from the source to the drain electrode. These two procedures are repeated until the tunnel resistance of the nanogaps is successively reduced from 100 TΩ to 48 kΩ. Scanning electron microscopy and atomic force microscopy studies showed that the gap separation narrowed from approximately 95 nm to less than 10 nm because of the Ni atoms that accumulated at the tips of both the source and drain electrodes. These results show that the alternately biased activation process, which is a newly proposed atom transfer technique, can successfully control the tunnel resistance of the Ni nanogaps and is a suitable method for formation of ultrasmall nanogap structures.

  2. Force and torque on an electric dipole by spinning light fields

    CERN Document Server

    Canaguier-Durand, Antoine; Genet, Cyriaque; Ebbesen, Thomas W

    2013-01-01

    We calculate the optical force and torque applied to an electric dipole by a spinning light field. We prove that the dissipative part of the force depends on the orbital energy flow of the field only, while the spin energy flow is involved in the applied torque. The resulting change in the optical force is detailed for different experimentally relevant configurations, and we show in particular how this change is critical when surface plasmon modes are involved.

  3. Novel system for bite-force sensing and monitoring based on magnetic near field communication.

    Science.gov (United States)

    Lantada, Andres Diaz; Bris, Carlos González; Morgado, Pilar Lafont; Maudes, Jesús Sanz

    2012-01-01

    Intraoral devices for bite-force sensing have several applications in odontology and maxillofacial surgery, as bite-force measurements provide additional information to help understand the characteristics of bruxism disorders and can also be of help for the evaluation of post-surgical evolution and for comparison of alternative treatments. A new system for measuring human bite forces is proposed in this work. This system has future applications for the monitoring of bruxism events and as a complement for its conventional diagnosis. Bruxism is a pathology consisting of grinding or tight clenching of the upper and lower teeth, which leads to several problems such as lesions to the teeth, headaches, orofacial pain and important disorders of the temporomandibular joint. The prototype uses a magnetic field communication scheme similar to low-frequency radio frequency identification (RFID) technology (NFC). The reader generates a low-frequency magnetic field that is used as the information carrier and powers the sensor. The system is notable because it uses an intra-mouth passive sensor and an external interrogator, which remotely records and processes information regarding a patient's dental activity. This permits a quantitative assessment of bite-force, without requiring intra-mouth batteries, and can provide supplementary information to polysomnographic recordings, current most adequate early diagnostic method, so as to initiate corrective actions before irreversible dental wear appears. In addition to describing the system's operational principles and the manufacture of personalized prototypes, this report will also demonstrate the feasibility of the system and results from the first in vitro and in vivo trials.

  4. Novel System for Bite-Force Sensing and Monitoring Based on Magnetic Near Field Communication

    Directory of Open Access Journals (Sweden)

    Jesús Sanz Maudes

    2012-08-01

    Full Text Available Intraoral devices for bite-force sensing have several applications in odontology and maxillofacial surgery, as bite-force measurements provide additional information to help understand the characteristics of bruxism disorders and can also be of help for the evaluation of post-surgical evolution and for comparison of alternative treatments. A new system for measuring human bite forces is proposed in this work. This system has future applications for the monitoring of bruxism events and as a complement for its conventional diagnosis. Bruxism is a pathology consisting of grinding or tight clenching of the upper and lower teeth, which leads to several problems such as lesions to the teeth, headaches, orofacial pain and important disorders of the temporomandibular joint. The prototype uses a magnetic field communication scheme similar to low-frequency radio frequency identification (RFID technology (NFC. The reader generates a low-frequency magnetic field that is used as the information carrier and powers the sensor. The system is notable because it uses an intra-mouth passive sensor and an external interrogator, which remotely records and processes information regarding a patient’s dental activity. This permits a quantitative assessment of bite-force, without requiring intra-mouth batteries, and can provide supplementary information to polysomnographic recordings, current most adequate early diagnostic method, so as to initiate corrective actions before irreversible dental wear appears. In addition to describing the system’s operational principles and the manufacture of personalized prototypes, this report will also demonstrate the feasibility of the system and results from the first in vitro and in vivo trials.

  5. Novel System for Bite-Force Sensing and Monitoring Based on Magnetic Near Field Communication

    Science.gov (United States)

    Lantada, Andres Diaz; Bris, Carlos González; Morgado, Pilar Lafont; Maudes, Jesús Sanz

    2012-01-01

    Intraoral devices for bite-force sensing have several applications in odontology and maxillofacial surgery, as bite-force measurements provide additional information to help understand the characteristics of bruxism disorders and can also be of help for the evaluation of post-surgical evolution and for comparison of alternative treatments. A new system for measuring human bite forces is proposed in this work. This system has future applications for the monitoring of bruxism events and as a complement for its conventional diagnosis. Bruxism is a pathology consisting of grinding or tight clenching of the upper and lower teeth, which leads to several problems such as lesions to the teeth, headaches, orofacial pain and important disorders of the temporomandibular joint. The prototype uses a magnetic field communication scheme similar to low-frequency radio frequency identification (RFID) technology (NFC). The reader generates a low-frequency magnetic field that is used as the information carrier and powers the sensor. The system is notable because it uses an intra-mouth passive sensor and an external interrogator, which remotely records and processes information regarding a patient's dental activity. This permits a quantitative assessment of bite-force, without requiring intra-mouth batteries, and can provide supplementary information to polysomnographic recordings, current most adequate early diagnostic method, so as to initiate corrective actions before irreversible dental wear appears. In addition to describing the system's operational principles and the manufacture of personalized prototypes, this report will also demonstrate the feasibility of the system and results from the first in vitro and in vivo trials. PMID:23112669

  6. Nonlinear longitudinal current in degenerate plasma, arising under the influence of the transversal electromagnetic field

    CERN Document Server

    Latyshev, A V

    2015-01-01

    Kinetic Vlasov-Boltzmann equation for degenerate collisional plasmas with integral of collisions of relaxation type BGK (Bhatnagar, Gross and Krook) is used. Square-law expansion on size of intensity of electric field for kinetic equation, Lorentz's force and integral of collisions is considered. It is shown, that nonlinearity leads to generation of the longitudinal electric current directed along a wave vector. Longitudinal current is perpendicular to the known transversal classical current received at the linear analysis. The case of small values of wave number is considered. When frequency of collisions tends to the zero, all received results for collisional pass plasmas in corresponding results for collisionless plasmas. Graphic research of the real and imaginary part current density is carried out.

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

    Energy Technology Data Exchange (ETDEWEB)

    Hoang Viet, Man [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France); Institut Universitaire de France, 103 Bvd Saint-Germain, 75005 Paris (France); Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France)

    2015-07-14

    The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.

  8. Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

    DEFF Research Database (Denmark)

    Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.

    2004-01-01

    A quantitative evaluation of 20 second-generation carbohydrate force fields was carried out using ab initio and density functional methods. Geometry-optimized structures (B3LYP/6-31G(d)) and relative energies using augmented correlation consistent basis sets were calculated in gas phase...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error......-generation carbohydrate force fields. No single force field is consistently better than the others for all the test cases. A statistical assessment of the performance of the force fields indicates that CHEAT(95), CFF, certain versions of Amber and of MM3 have the best overall performance, for these gas phase...

  9. Linear Response of Field-Aligned Currents to the Interplanetary Electric Field

    DEFF Research Database (Denmark)

    Weimer, D. R.; R. Edwards, T.; Olsen, Nils

    2017-01-01

    Many studies that have shown that the ionospheric, polar cap electric potentials (PCEP) exhibit a “saturation” behavior in response to the level of the driving by the solar wind. As the magnitude of the interplanetary magnetic field (IMF) and electric field (IEF) increase, the PCEP response...... of the field-aligned currents (FAC) with the solar wind/magnetosphere/ionosphere system has a role. As the FAC are more difficult to measure, their behavior in response to the level of the IEF has not been investigated as thoroughly. In order to resolve the question of whether or not the FAC also exhibit...... saturation, we have processed the magnetic field measurements from the Ørsted, CHAMP, and Swarm missions, spanning more than a decade. As the amount of current in each region needs to be known, a new technique is used to separate and sum the current by region, widely known as R0, R1, and R2. These totals...

  10. A viable non-axisymmetric non-force-free field to represent solar active regions

    CERN Document Server

    Prasad, A

    2016-01-01

    A combination of analytical calculations and vectormagnetogram data are utilized to develop a non-axisymmetric non-force-free magnetic field and asses its viability in describing solar active regions. For the purpose, we construct a local spherical shell where a planar surface, tangential to the inner sphere, represents a Cartesian cutout of an active region. The magnetic field defined on the surface is then correlated with magnetograms. The analysis finds the non-axisymmetric non-force-free magnetic field, obtained by a superposition of two linear-force-free fields, correlates reasonably well with magnetograms.

  11. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.

    Science.gov (United States)

    Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W; Ren, Pengyu

    2013-01-01

    Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic multipole electrostatic parameters for each amino acid residue type are derived from high-level gas phase quantum mechanical calculations via a consistent and extensible protocol. Molecular polarizability is modeled via a Thole-style damped interactive induction model based upon distributed atomic polarizabilities. Inter- and intramolecular polarization is treated in a consistent fashion via the Thole model. The intramolecular polarization model ensures transferability of electrostatic parameters among different conformations, as demonstrated by the agreement between QM and AMOEBA electrostatic potentials, and dipole moments of dipeptides. The backbone and side chain torsional parameters were determined by comparing to gas-phase QM (RI-TRIM MP2/CBS) conformational energies of dipeptides and to statistical distributions from the Protein Data Bank. Molecular dynamics simulations are reported for short peptides in explicit water to examine their conformational properties in solution. Overall the calculated conformational free energies and J-coupling constants are consistent with PDB statistics and experimental NMR results, respectively. In addition, the experimental crystal structures of a number of proteins are well maintained during molecular dynamics (MD) simulation. While further calculations are necessary to fully validate the force field, initial results suggest the AMOEBA polarizable multipole force field is able to describe the structure and energetics of peptides and proteins, in both gas-phase and solution environments.

  12. Modeling Studies of Eddies in the Leeuwin Current: The Role of Thermal Forcing

    OpenAIRE

    Batteen, Mary L.; Rutherford, Martin J.

    1990-01-01

    A high resolution, multilevel, primitive equation (PE) model is used to investigate the generation and stability of the Leeuwin Current and eddies off the west coast of Australia. Two numerical experiments are conducted to investigate the roles of the Indian Ocean temperature field and the North West (NW) Shelf waters in generating both the current and eddies. In the first experiment an alongshore temperature gradient, typical of the Indian Ocean temperature field, is imposed, whi...

  13. Dirac Field in FRW Spacetime: Current and Energy Momentum

    CERN Document Server

    Dhungel, P R

    2011-01-01

    The behaviour of the Dirac field in FRW space-time is investigated. The relevant equations are solved to determine the particle and energy distribution. The angular and radial parts are solved in terms of Jacobi polynomials. The time dependence of the massive field is solved in terms of known function only for the radiation filled flat space. WKB method is used for approximate solution in general Friedmann-Le Maitre space. The negative energy solution is found decay in time as the Universe expands, while the positive energy solution grows. This could be the source of the local particle current. The behaviour of the particle number and energy density are also investigated. It is found that the particles arrange themselves in a number and density distribution pattern that produces a constant Newtonian potential as required for the flat rotation curves of galaxies. Further, density contrast is found to grow with the expansion.

  14. Controlled Levitation of Colloids through Direct Current Electric Fields.

    Science.gov (United States)

    Silvera Batista, Carlos A; Rezvantalab, Hossein; Larson, Ronald G; Solomon, Michael J

    2017-07-07

    We report the controlled levitation of surface-modified colloids in direct current (dc) electric fields at distances as far as 75 μm from an electrode surface. Instead of experiencing electrophoretic deposition, colloids modified through metallic deposition or the covalent bonding of poly(ethylene glycol) (PEG) undergo migration and focusing that results in levitation at these large distances. The levitation is a sensitive function of the surface chemistry and magnitude of the field, thus providing the means to achieve control over the levitation height. Experiments with particles of different surface charge show that levitation occurs only when the absolute zeta potential is below a threshold value. An electrodiffusiophoretic mechanism is proposed to explain the observed large-scale levitation.

  15. Modified pulsar current analysis: probing magnetic field evolution

    CERN Document Server

    Igoshev, A P

    2014-01-01

    We use a modified pulsar current analysis to study magnetic field decay in radio pulsars. In our approach we analyse the flow, not along the spin period axis as has been performed in previous studies, but study the flow along the direction of growing characteristic age, $\\tau=P/(2\\dot P)$. We perform extensive tests of the method and find that in most of the cases it is able to uncover non-negligible magnetic field decay (more than a few tens of per cent during the studied range of ages) in normal radio pulsars for realistic initial properties of neutron stars. However, precise determination of the magnetic field decay timescale is not possible at present. The estimated timescale may differ by a factor of few for different sets of initial distributions of neutron star parameters. In addition, some combinations of initial distributions and/or selection effects can also mimic enhanced field decay. We apply our method to the observed sample of radio pulsars at distances $<10$ kpc in the range of characteristi...

  16. The initial transient of natural convection during copper electrolysis in the presence of an opposing Lorentz force: Current dependence

    Science.gov (United States)

    Yang, Xuegeng; Mühlenhoff, Sascha; Nikrityuk, Petr A.; Eckert, Kerstin

    2013-03-01

    Magnetic fields are well-established in electrochemistry as an attractive tool to improve both the quality of the deposit as well as the deposition rate. The key mechanism is a mass transfer enhancement by Lorentz-force-driven convection. However, during electrolysis this convection interacts with buoyancy-driven convection, which arises from concentration differences, in a sometimes intriguing way. In the case of a Lorentz force opposing buoyancy, this is due to the growth of a bubble-like zone of less-concentrated cupric ion solution at the lower part of the vertical cathode when copper electrolysis is performed. If buoyancy is strong enough to compete with the Lorentz force, this zone rises along the cathode and causes surprisingly unsteady initial transient behaviour. We explore this initial transient under galvanostatic conditions by analyzing the development of the concentration and velocity boundary layers obtained by Mach-Zehnder interferometry and particle image velocimetry. Particular attention is also paid to higher current densities above the limiting current, obtained from potentiodynamic measurements, at which a chaotic advection takes place. The results are compared by scaling analysis.

  17. Fitting of dihedral terms in classical force fields as an analytic linear least-squares problem.

    Science.gov (United States)

    Hopkins, Chad W; Roitberg, Adrian E

    2014-07-28

    The derivation and optimization of most energy terms in modern force fields are aided by automated computational tools. It is therefore important to have algorithms to rapidly and precisely train large numbers of interconnected parameters to allow investigators to make better decisions about the content of molecular models. In particular, the traditional approach to deriving dihedral parameters has been a least-squares fit to target conformational energies through variational optimization strategies. We present a computational approach for simultaneously fitting force field dihedral amplitudes and phase constants which is analytic within the scope of the data set. This approach completes the optimal molecular mechanics representation of a quantum mechanical potential energy surface in a single linear least-squares fit by recasting the dihedral potential into a linear function in the parameters. We compare the resulting method to a genetic algorithm in terms of computational time and quality of fit for two simple molecules. As suggested in previous studies, arbitrary dihedral phases are only necessary when modeling chiral molecules, which include more than half of drugs currently in use, so we also examined a dihedral parametrization case for the drug amoxicillin and one of its stereoisomers where the target dihedral includes a chiral center. Asymmetric dihedral phases are needed in these types of cases to properly represent the quantum mechanical energy surface and to differentiate between stereoisomers about the chiral center.

  18. Advances in RNA molecular dynamics: a simulator's guide to RNA force fields.

    Science.gov (United States)

    Vangaveti, Sweta; Ranganathan, Srivathsan V; Chen, Alan A

    2017-03-01

    Molecular simulations have become an essential tool for biochemical research. When they work properly, they are able to provide invaluable interpretations of experimental results and ultimately provide novel, experimentally testable predictions. Unfortunately, not all simulation models are created equal, and with inaccurate models it becomes unclear what is a bona fide prediction versus a simulation artifact. RNA models are still in their infancy compared to the many robust protein models that are widely in use, and for that reason the number of RNA force field revisions in recent years has been rapidly increasing. As there is no universally accepted 'best' RNA force field at the current time, RNA simulators must decide which one is most suited to their purposes, cognizant of its essential assumptions and their inherent strengths and weaknesses. Hopefully, armed with a better understanding of what goes inside the simulation 'black box,' RNA biochemists can devise novel experiments and provide crucial thermodynamic and structural data that will guide the development and testing of improved RNA models. WIREs RNA 2017, 8:e1396. doi: 10.1002/wrna.1396 For further resources related to this article, please visit the WIREs website. © 2016 Wiley Periodicals, Inc.

  19. Limitations of force-free magnetic field extrapolations: revisiting basic assumptions

    CERN Document Server

    Peter, H; Chitta, L P; Cameron, R H

    2015-01-01

    Force-free extrapolations are widely used to study the magnetic field in the solar corona based on surface measurements. The extrapolations assume that the ratio of internal energy of the plasma to magnetic energy, the plasma-beta is negligible. Despite the widespread use of this assumption observations, models, and theoretical considerations show that beta is of the order of a few percent to more than 10%, and thus not small. We investigate what consequences this has for the reliability of extrapolation results. We use basic concepts starting with the force and the energy balance to infer relations between plasma-beta and free magnetic energy, to study the direction of currents in the corona with respect to the magnetic field, and to estimate the errors in the free magnetic energy by neglecting effects of the plasma (beta<<1). A comparison with a 3D MHD model supports our basic considerations. If plasma-beta is of the order of the relative free energy (the ratio of the free magnetic energy to the total...

  20. Fracture behaviors of thin superconducting films with field-dependent critical current density

    Science.gov (United States)

    He, An; Xue, Cun; Yong, Huadong; Zhou, Youhe

    2013-09-01

    The fracture behaviors under electromagnetic force with field-dependent critical current density in thin superconducting film are investigated. Applying finite element method, the energy release rates and stress intensity factors of one central crack versus applied field and crack length are obtained for the Bean model and Kim model. It is interesting that the profile of the stress intensity factor is generally the same as the magnetostrictive behavior during one full cycle applied field. Furthermore, the crack problem of two collinear cracks with respect to crack length and distance is also researched for the Kim model. The results show that the energy release rates and stress intensity factors of the two collinear cracks at left tip and right tip are remarkably different for relatively small crack distance and long crack length. This work can offer good estimations and provide a basis for interpretation of cracking and mechanical failure of HTS thin films in numerous real situations.

  1. A test on reactive force fields for the study of silica dimerization reactions

    Energy Technology Data Exchange (ETDEWEB)

    Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat T.; Åstrand, Per-Olof; Erp, Titus S. van, E-mail: titus.van.erp@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Realfagbygget D3-117, 7491 Trondheim (Norway)

    2015-11-14

    We studied silica dimerization reactions in the gas and aqueous phase by density functional theory (DFT) and reactive force fields based on two parameterizations of ReaxFF. For each method (both ReaxFF force fields and DFT), we performed constrained geometry optimizations, which were subsequently evaluated in single point energy calculations using the other two methods. Standard fitting procedures typically compare the force field energies and geometries with those from quantum mechanical data after a geometry optimization. The initial configurations for the force field optimization are usually the minimum energy structures of the ab initio database. Hence, the ab initio method dictates which structures are being examined and force field parameters are being adjusted in order to minimize the differences with the ab initio data. As a result, this approach will not exclude the possibility that the force field predicts stable geometries or low transition states which are realistically very high in energy and, therefore, never considered by the ab initio method. Our analysis reveals the existence of such unphysical geometries even at unreactive conditions where the distance between the reactants is large. To test the effect of these discrepancies, we launched molecular dynamics simulations using DFT and ReaxFF and observed spurious reactions for both ReaxFF force fields. Our results suggest that the standard procedures for parameter fitting need to be improved by a mutual comparative method.

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

    Science.gov (United States)

    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.

  3. Bearingless motor's radial suspension force control based on flux equivalent with virtual winding current analysis method

    Institute of Scientific and Technical Information of China (English)

    ZHU HuangQiu; CHENG OiuLiang

    2009-01-01

    A bearingless motor has two sets of intercoupling stator windings, namely torque windings and sus-pension force windings. The decoupling control of the two sets is difficult and a key technology to stable operation for a bearingless motor. In this paper, a simple, reliable and accurate analysis method is put forward using the concept of flux equivalent with virtual winding currents. By this method, the suspension operation condition PB=PM±1 for bearingless motors is testified, and under the rotation condition of the motor, it is also proved that currents in suspension force windings must have the same phase sequence and frequency as torque windings to generate a stable single direction radial force in the rotor's whole circumference. On this basis, the control strategy of realizing the suspension opera-tion of the bearingless motor is presented, and a prototype of the bearingless surface-mounted per-manent magnet synchronous motor is tested. The research results have indicated that the experimen-tal results correspond with theoretical analysis adopting this method, a stable and reliable radial sus-pension force can be generated, and the validity and feasibility of this control strategy are confirmed.

  4. AAPM/SNMMI Joint Task Force: report on the current state of nuclear medicine physics training.

    Science.gov (United States)

    Harkness, Beth A; Allison, Jerry D; Clements, Jessica B; Coffey, Charles W; Fahey, Frederic H; Gress, Dustin A; Kinahan, Paul E; Nickoloff, Edward L; Mawlawi, Osama R; MacDougall, Robert D; Pizzutiello, Robert J

    2015-09-08

    The American Association of Physicists in Medicine (AAPM) and the Society of Nuclear Medicine and Molecular Imaging (SNMMI) recognized the need for a review of the current state of nuclear  medicine physics training and the need to explore pathways for improving nuclear medicine physics training opportunities. For these reasons, the two organizations formed a joint AAPM/SNMMI Ad Hoc Task Force on Nuclear Medicine Physics  Training. The mission of this task force was to assemble a representative group of stakeholders to:• Estimate the demand for board-certified nuclear medicine physicists in the next 5-10 years,• Identify the critical issues related to supplying an adequate number of physicists who have received the appropriate level of training in nuclear medicine physics, and• Identify approaches that may be considered to facilitate the training of nuclear medicine physicists.As a result, a task force was appointed and chaired by an active member of both organizations that included representation from the AAPM, SNMMI, the American Board of Radiology (ABR), the American Board of Science in Nuclear Medicine (ABSNM), and the Commission for the Accreditation of Medical Physics Educational Programs (CAMPEP). The Task Force first met at the AAPM Annual Meeting in Charlotte in July 2012 and has met regularly face-to-face, online, and by conference calls. This manuscript reports the findings of the Task Force, as well as recommendations to achieve the stated mission.

  5. Temporal and spatial relationship of flare signatures and the force-free coronal magnetic field

    CERN Document Server

    Thalmann, Julia K; Su, Yang

    2016-01-01

    We investigate the plasma and magnetic environment of active region NOAA 11261 on 2 August 2011 around a GOES M1.4 flare/CME (SOL2011-08-02T06:19). We compare coronal emission at (extreme) ultraviolet and X-ray wavelengths, using SDO AIA and RHESSI images, in order to identify the relative timing and locations of reconnection-related sources. We trace flare ribbon signatures at ultraviolet wavelengths, in order to pin down the intersection of previously reconnected flaring loops at the lower solar atmosphere. These locations are used to calculate field lines from 3D nonlinear force-free magnetic field models, established on the basis of SDO HMI photospheric vector magnetic field maps. With this procedure, we analyze the quasi-static time evolution of the coronal model magnetic field previously involved in magnetic reconnection. This allows us, for the first time, to estimate the elevation speed of the current sheet's lower tip during an on-disk observed flare, as a few kilometers per second. Comparison to pos...

  6. Asymmetric field-aligned currents in the conjugate hemispheres

    Science.gov (United States)

    Reistad, J. P.; Ostgaard, N.; Oksavik, K.; Laundal, K. M.

    2012-12-01

    Earlier studies using simultaneous imaging from space of the Aurora Borealis (Northern Hemisphere) and Aurora Australis (Southern Hemisphere) have revealed that the aurora can experience a high degree of asymmetry between the two hemispheres. Using 19 hours of simultaneous global imaging from both hemispheres (IMAGE satellite in north and Polar satellite in south) in conjunction with the entire IMAGE WIC database, we investigate the importance of various mechanisms thought to generate the asymmetries seen in global imaging. In terms of asymmetric or interhemispheric field-aligned currents, three candidate mechanisms have been suggested: 1) Hemispheric differences in solar wind dynamo efficiency mainly controlled by IMF Bx leading to asymmetric region 1 currents; 2) conductivity differences in conjugate areas; and 3) penetration of IMF By into the closed magnetosphere possibly generating a pair of oppositely directed interhemispheric currents. From the 19 hour conjugate dataset we find that the solar wind dynamo is likely to be the most important controlling mechanism for asymmetric bright aurora in the polar part of the nightside oval. Here we present statistical analyses of candidates 1) and 3). Using the entire IMAGE WIC database, a statistical analysis of the auroral brightness distribution along and across the Northern Hemisphere oval is carried out. For each candidate, two extreme cases (+/- IMF Bx for 1) and +/- IMF By for 3)) are compared during times non-favorable for the other two mechanisms. Our results indicate that solar wind dynamo induced currents play an important role for the nightside auroral brightness in an average sense. Also, signatures of interhemispheric currents due to IMF By penetration are seen in our statistics, although this effect is somehow weaker.

  7. Experimental demonstration of a fifth force due to chameleon field via cold atoms

    OpenAIRE

    Zhang, Hai-Chao

    2017-01-01

    We tested a fifth force using cold atom experiments. The accelerated expansion of the universe implies the possibility of the presence of a scalar field throughout the universe driving the acceleration. This field would result in a detectable force between normal-matter objects. Theory of the chameleon field states that the force should be strong in a thin shell near the surface of a source object but greatly suppressed inside and outside of the source object. We used two atom clouds: one as ...

  8. Scalar self-force on a static particle in Schwarzschild spacetime using the massive field approach

    Science.gov (United States)

    Rosenthal, Eran

    2004-12-01

    I use the recently developed massive field approach to calculate the scalar self-force on a static particle in a Schwarzschild spacetime. In this approach the scalar self-force is obtained from the difference between the (massless) scalar field, and an auxiliary massive scalar field combined with a certain limiting process. By applying this approach to a static particle in Schwarzschild I show that the scalar self-force vanishes in this case. This result conforms with a previous analysis [A. G. Wiseman, Phys. Rev. D612000084014].

  9. Pull-in control due to Casimir forces using external magnetic fields

    CERN Document Server

    Esquivel-Sirvent, R; Cocoletzi, G H

    2009-01-01

    We present a theoretical calculation of the pull-in control in capacitive micro switches actuated by Casimir forces, using external magnetic fields. The external magnetic fields induces an optical anisotropy due to the excitation of magneto plasmons, that reduces the Casimir force. The calculations are performed in the Voigt configuration, and the results show that as the magnetic field increases the system becomes more stable. The detachment length for a cantilever is also calculated for a cantilever, showing that it increases with increasing magnetic field. At the pull-in separation, the stiffness of the system decreases with increasing magnetic field.

  10. Formation and disruption of current paths of anodic porous alumina films by conducting atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oyoshi, K., E-mail: oyoshi.keiji@nims.go.jp [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Nigo, S.; Inoue, J.; Sakai, O.; Kitazawa, H.; Kido, G. [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan)

    2010-11-15

    Anodic porous alumina (APA) films have a honeycomb cell structure of pores and a voltage-induced bi-stable switching effect. We have applied conducting atomic force microscopy (CAFM) as a method to form and to disrupt current paths in the APA films. A bi-polar switching operation was confirmed. We have firstly observed terminals of current paths as spots or areas typically on the center of the triangle formed by three pores. In addition, though a part of the current path showed repetitive switching, most of them were not observed again at the same position after one cycle of switching operations in the present experiments. This suggests that a part of alumina structure and/or composition along the current paths is modified during the switching operations.

  11. Current panorama of temporomandibular disorders' field in Brazil

    Directory of Open Access Journals (Sweden)

    Naila Aparecida de Godoi MACHADO

    2014-06-01

    Full Text Available In 2012, the recognition of the specialty of Temporomandibular Disorders and Orofacial Pain completed ten years. Given this scenario, it is extremely important to track the current situation of this field of knowledge in Brazil, specifically in the area of research and training. We hope to discuss the importance of the recognition of this specialty and the inclusion of these subjects in undergraduate programs in Dentistry. Objective: The objective of this study is to perform a bibliometric survey of researches regarding Temporomandibular Disorders and Orofacial Pain conducted in the country, determine the number of specialization courses in Orofacial Pain and the number of specialists in the field. Methods: The bibliometric survey was conducted based on the Dissertations Portal of Coordination for the Improvement of Higher education Personnel (CAPES and on PubMed. The panorama of the field of Orofacial Pain and Temporomandibular disorders in Brazil was determined by searching on the website of the Brazilian Council of Dentistry. Results: We found 731 theses and dissertations with Temporomandibular Disorders and Orofacial Pain as the main subjects; 81 accredited/recognized Courses on Orofacial Pain and Temporomandibular Dysfunction completed; 8 accredited/recognized Specialization Courses on Orofacial Pain and Temporomandibular Dysfunction still in progress, and 1,064 registered specialists in Orofacial Pain and Temporomandibular Dysfunction in the Brazilian Council of Dentistry. Search in the PUBMED database yielded 576 articles published with the participation of Brazilian researchers as first authors and/or co-authors in the period from 2000 to 2013. From this amount, only 5 were published in Portuguese, while all the others were published in english. We can also notice that the number of published articles increases over time. Conclusion: The number of researches related to temporomandibular disorders has increased over the last ten years, as

  12. Predator Force Structure Changes at Indian Springs Air Force Auxiliary Field, Nevada Environmental Assessment

    Science.gov (United States)

    2003-07-01

    the North Las Vegas Library (Main Branch), the Indian Springs Library, and online at www.cevp.com and www.nellis.af.mil. A Notice of Availability...USGS (U.S. Geological Survey). 2001. Online Table of Seismic Hazards. http://geohazards.cr.usgs.gov/eq/faults/fsrpage11.html Predator Force...Sincerely, __ ~~~-~ Heather K. Elliott Nevada State Clearinghouse/ SPOC NEVADA STATE CLEARINGHOUSE Department of Administration Budget and Planning

  13. Combining simulations and solution experiments as a paradigm for RNA force field refinement

    CERN Document Server

    Cesari, Andrea; Bussi, Giovanni

    2016-01-01

    Recent computational efforts have shown that the current potential energy models used in molecular dynamics are not accurate enough to describe the conformational ensemble of RNA oligomers and suggest that molecular dynamics should be complemented with experimental data. We here propose a scheme based on the maximum entropy principle to combine simulations with bulk experiments. In the proposed scheme the noise arising from both the measurements and the forward models used to back calculate the experimental observables is explicitly taken into account. The method is tested on RNA nucleosides and is then used to construct chemically consistent corrections to the Amber RNA force field that allow a large set of experimental data on nucleosides and dinucleosides to be correctly reproduced. The transferability of these corrections is assessed against independent data on tetranucleotides and displays a previously unreported agreement with experiments. This procedure can be applied to enforce multiple experimental d...

  14. Thermohaline forcing of eastern boundary currents: With application to the circulation off the west coast of Australia

    Digital Repository Service at National Institute of Oceanography (India)

    McCreary, J.P.; Shetye, S.R.; Kundu, P.K.

    . This interior current forces downwelling at an eastern ocean boundary, and generates a poleward surface coastal current and an equatorward undercurrent. For realistic choices of model parameters the coastal circulation is as strong as, and opposite in direction...

  15. Force

    CERN Document Server

    Graybill, George

    2007-01-01

    Forces are at work all around us. Discover what a force is, and different kinds of forces that work on contact and at a distance. We use simple language and vocabulary to make this invisible world easy for students to ""see"" and understand. Examine how forces ""add up"" to create the total force on an object, and reinforce concepts and extend learning with sample problems.

  16. High Field Emission Current Density from Patterned Carbon Nanotube Field Emitter Arrays with Random Growth.

    Science.gov (United States)

    Khaneja, Mamta; Ghosh, Santanu; Gautam, Seema; Kumar, Prashant; Rawat, J S; Chaudhury, P K; Vankar, V D; Kumar, Vikram

    2015-05-01

    High field emission (FE) current density from carbon nanotube (CNT) arrays grown on lithographically patterned silicon substrates is reported. A typical patterned field emitter array consists of bundles of nanotubes separated by a fixed gap and spread over the entire emission area. Emission performance from such an array having randomly oriented nanotube growth within each bundle is reported for different bundle sizes and separations. One typical sample with aligned CNTs within the bundle is also examined for comparison. It is seen that the current density from an array having random nanotube growth within the bundles is appreciably higher as compared to its aligned counterpart. The influence of structure on FE current densities as revealed by Raman spectroscopy is also seen. It is also observed that current density depends on edge length and increases with the same for all samples under study. Highest current density of -100 mA cm(-2) at an applied field of 5 V/μm is achieved from the random growth patterned sample with a bundle size of 2 μm and spacing of 4 μm between the bundles.

  17. Cortical current source connectivity by means of partial coherence fields

    CERN Document Server

    Pascual-Marqui, Roberto D; Valdes-Sosa, Pedro A; Bosch-Bayard, Jorge; Riera-Diaz, Jorge J

    2011-01-01

    An important field of research in functional neuroimaging is the discovery of integrated, distributed brain systems and networks, whose different regions need to work in unison for normal functioning. The EEG is a non-invasive technique that can provide information for massive connectivity analyses. Cortical signals of time varying electric neuronal activity can be estimated from the EEG. Although such techniques have very high time resolution, two cortical signals even at distant locations will appear to be highly similar due to the low spatial resolution nature of the EEG. In this study a method for eliminating the effect of common sources due to low spatial resolution is presented. It is based on an efficient estimation of the whole-cortex partial coherence matrix. Using as a starting point any linear EEG tomography that satisfies the EEG forward equation, it is shown that the generalized partial coherences for the cortical grey matter current density time series are invariant to the selected tomography. I...

  18. Principal physics of rotating magnetic-field current drive of field reversed configurations

    Science.gov (United States)

    Hoffman, A. L.; Guo, H. Y.; Miller, K. E.; Milroy, R. D.

    2006-01-01

    After extensive experimentation on the Translation, Confinement, and Sustainment rotating magnetic-field (RMF)-driven field reversed configuration (FRC) device [A. L. Hoffman et al., Fusion Sci. Technol. 41, 92 (2002)], the principal physics of RMF formation and sustainment of standard prolate FRCs inside a flux conserver is reasonably well understood. If the RMF magnitude Bω at a given frequency ω is high enough compared to other experimental parameters, it will drive the outer electrons of a plasma column into near synchronous rotation, allowing the RMF to penetrate into the plasma. If the resultant azimuthal current is strong enough to reverse an initial axial bias field Bo a FRC will be formed. A balance between the RMF applied torque and electron-ion friction will determine the peak plasma density nm∝Bω/η1/2ω1/2rs, where rs is the FRC separatrix radius and η is an effective weighted plasma resistivity. The plasma total temperature Tt is free to be any value allowed by power balance as long as the ratio of FRC diamagnetic current, I'dia≈2Be/μo, is less than the maximum possible synchronous current, I'sync=⟨ne⟩eωrs2/2. The RMF will self-consistently penetrate a distance δ* governed by the ratio ζ =I'dia/I'sync. Since the FRC is a diamagnetic entity, its peak pressure pm=nmkTt determines its external magnetic field Be≈(2μopm)1/2. Higher FRC currents, magnetic fields, and poloidal fluxes can thus be obtained, with the same RMF parameters, simply by raising the plasma temperature. Higher temperatures have also been noted to reduce the effective plasma resistivity, so that these higher currents can be supported with surprisingly little increase in absorbed RMF power.

  19. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

    Science.gov (United States)

    2016-01-01

    In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges. PMID:28008758

  20. Global optimization of parameters in the reactive force field ReaxFF for SiOH.

    Science.gov (United States)

    Larsson, Henrik R; van Duin, Adri C T; Hartke, Bernd

    2013-09-30

    We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to SiOH data, using an in-house GA code that is parallelized across reference data items via the message-passing interface (MPI). Details of GA tuning turn-ed out to be far less important for global optimization efficiency than using suitable ranges within which the parameters are varied. To establish these ranges, either prior knowledge can be used or successive stages of GA optimizations, each building upon the best parameter vectors and ranges found in the previous stage. We have finally arrive-ed at optimized force fields with smaller error measures than those published previously. Hence, this optimization approach will contribute to converting force-field fitting from a specialist task to an everyday commodity, even for the more difficult case of reactive force fields.

  1. The Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO

    Science.gov (United States)

    Muller, Holger S. P.; Sorensen, G.; Birk, Manfred; Friedl, Randy R.

    1997-01-01

    The ground state rotational and quartic centrifugal distortion constants, their vibrational changes, and the sextic centrifugal distortion constants were used in a calculation of the quartic force field together with data from infrared studies.

  2. Magneto-elastic behaviour of thin type-II superconducting strip with field-dependent critical current

    Science.gov (United States)

    Xue, Cun; He, An; Yong, Huadong; Zhou, Youhe

    2013-01-01

    The magneto-elastic behavior of thin superconducting strip in perpendicular magnetic field with field-dependent critical current is studied. We calculate numerically the body force, strain, displacement, and thickness changes in the strip for the Bean model and Kim model during the field ascent and descent. The differences in magnetostriction between the Bean model and the Kim model are analyzed. The magnetostriction during one full cycle of the applied field for both models is presented. The results show that magnetostriction loops are different in these models, and at low temperatures Kim model is in better agreement with experiment than Bean model.

  3. Additional force field in cooling process of cellular Al alloy

    Institute of Scientific and Technical Information of China (English)

    郑明军; 何德坪; 戴戈

    2002-01-01

    The foaming process of Al alloy is similar to that of Al, but there is a solid-liquid state zone in the solidification process of cellular Al alloy which does not exist in the case of Al. In the unidirectional solidification of cellular Al alloy, the proportion of the solid phase gradually reduces from the solid front to the liquid front. This will introduce a force and result in a serious quick shrinkage. By the mathematic and physical mode, the solidification of the cellular Al alloy is studied. The data measured by experiment are close to the result calculated by the mode. This kind of shrinkage can be solved by suitable cooling method in appropriate growth stage. The compressive strength of the cellular Al alloy made by this way is 40% higher than that of cellular Al.

  4. A combined near field optical and force microscope

    NARCIS (Netherlands)

    Moers, M.H.P.; Tack, R.G.; Hulst, van N.F.; Bölger, B.

    1993-01-01

    Scanning near field optical microscopy (SNOM) is the optical alternative of the scanning probe microscopical techniques which enables a lateral resolution down to about 10 nm, unlimited by diffraction. Moreover, the potential of non- destructive imaging of chemical and biological samples with nanome

  5. Disruption forces on the tokamak wall with and without poloidal currents

    Science.gov (United States)

    Pustovitov, V. D.

    2017-05-01

    The contributions into the disruption radial force on the tokamak vacuum vessel wall are calculated and analyzed. One is due to the induced toroidal current in the wall, and another is due to the poloidal current. The latter is not accounted for in the models that represent the wall as a set of isolated toroidal filaments. It is shown that such modeling must lead to significant errors in the evaluation of the force during either thermal or current quench. The analytical derivations are performed here for an arbitrary tokamak configuration with final estimates for a circular large-aspect-ratio plasma and a coaxial wall reacting on perturbations as a perfect conductor. The results are compared with those recently obtained numerically by the codes DINA, MAXFEA and CarMa0NL. The discrepancies between the DINA simulations (Khayrutdinov et al 2016 Plasma Phys. Control. Fusion 58 115012) and earlier analytical predictions are explained. The recent conclusion (Villone et al 2015 Fusion Eng. Des. 93 57) on the role of the disruption-induced poloidal current in the wall is confirmed and extended to a wider area.

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

    Directory of Open Access Journals (Sweden)

    James P. Ewen

    2016-08-01

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

  7. MATCH: an atom-typing toolset for molecular mechanics force fields.

    Science.gov (United States)

    Yesselman, Joseph D; Price, Daniel J; Knight, Jennifer L; Brooks, Charles L

    2012-01-15

    We introduce a toolset of program libraries collectively titled multipurpose atom-typer for CHARMM (MATCH) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion of multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges, and force field parameters are achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In this work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond charge increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM general force field (Vanommeslaeghe, et al., J Comput Chem 2010, 31, 671), one million molecules from the PubChem database of small molecules are typed, parameterized, and minimized.

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

    Science.gov (United States)

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

    2014-11-01

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

  9. An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.

    Science.gov (United States)

    Malde, Alpeshkumar K; Zuo, Le; Breeze, Matthew; Stroet, Martin; Poger, David; Nair, Pramod C; Oostenbrink, Chris; Mark, Alan E

    2011-12-13

    The Automated force field Topology Builder (ATB, http://compbio.biosci.uq.edu.au/atb ) is a Web-accessible server that can provide topologies and parameters for a wide range of molecules appropriate for use in molecular simulations, computational drug design, and X-ray refinement. The ATB has three primary functions: (1) to act as a repository for molecules that have been parametrized as part of the GROMOS family of force fields, (2) to act as a repository for pre-equilibrated systems for use as starting configurations in molecular dynamics simulations (solvent mixtures, lipid systems pre-equilibrated to adopt a specific phase, etc.), and (3) to generate force field descriptions of novel molecules compatible with the GROMOS family of force fields in a variety of formats (GROMOS, GROMACS, and CNS). Force field descriptions of novel molecules are derived using a multistep process in which results from quantum mechanical (QM) calculations are combined with a knowledge-based approach to ensure compatibility (as far as possible) with a specific parameter set of the GROMOS force field. The ATB has several unique features: (1) It requires that the user stipulate the protonation and tautomeric states of the molecule. (2) The symmetry of the molecule is analyzed to ensure that equivalent atoms are assigned identical parameters. (3) Charge groups are assigned automatically. (4) Where the assignment of a given parameter is ambiguous, a range of possible alternatives is provided. The ATB also provides several validation tools to assist the user to assess the degree to which the topology generated may be appropriate for a given task. In addition to detailing the steps involved in generating a force field topology compatible with a specific GROMOS parameter set (GROMOS 53A6), the challenges involved in the automatic generation of force field parameters for atomic simulations in general are discussed.

  10. Adaptation of multi-joint balance coordination to whole body force fields

    OpenAIRE

    Engelhart, Denise; Schouten, Alfred; Aarts, Ronald; Pasma, J.; Meskers, Carel; Maier, Andrea; Kooij, van der, Marieke

    2014-01-01

    Background and aim: The ankles and the hips play an important role in standing balance. Multi-joint coordination adapts with task, the magnitude and type of disturbance [1]. Arm studies show that postural responses are highly dependent on externally applied force fields [2]. Our aim is to study how multi-joint postural responses in standing depend on such force fields, using closed loop system identification techniques (CLSIT) where two disturbances are applied [3]. This offers knowledge abou...

  11. LABOUR FORCE EFFECTS TO CURRENT ACCOUNT MOVEMENT OF ASEAN + 6 COUNTRIES

    Directory of Open Access Journals (Sweden)

    NI PUTU WIWIN SETYARI

    2016-12-01

    Full Text Available Heckscher-Ohlin-Mundell framework suggests that if a country has unexpectedly increased the permanent labour force, there will be a change in the production structure. Increases in the relative proportion of labour-intensive product demand occur and, hence, decrease the need for investment relative to domestic saving, and encourage the current account surplus. This paper tries to fill the empirical studies gap on the effects of the labour force, especially its utilization in the data panel of ASEAN + 6 countries using the generalized method of moments (GMM used to capture the unobserved heterogeneity and endogeneity across countries that often arise in a panel data model. The estimation result shows that the labour force has an asymmetric shock and it only affects the country of origin, even when the financial institution deepening as a control variable is included. The analysis also indicates that labour regulations in these countries tend to be rigid because the speed with which the current account adjusts is relatively slow.

  12. Electromagnetic fields and electrical currents in deep turbulent convective clouds

    Science.gov (United States)

    Benmoshe, Nir; Khain, Alexander

    2013-04-01

    Charge separation and lightning formation in a thunderstorm is explicitly simulated using spectral bin microphysics the Hebrew University Cloud Model (HUCM) with resolution of 50 m. The model microphysics is based on solving equations for eight size distribution functions for aerosols, drops, three types of ice crystals, aggregates, graupel and hail. Each size distribution is defined on a mass grid containing 43 bins. The model describes the processes of nucleation of cloud particles, diffusion growth, collisions between all types of hydrometeors, differential sedimentation, freezing, melting, breakup of droplets and aggregates, etc' using the equations basing on the first principles, without any parameterization assumptions. Turbulence effects on droplet collisions are taken into account. Charge separation is calculated by collisions between graupel, hail and ice crystals in the presence of liquid water. The charge obtained by particles as a result of collisions depends on the particle size, the temperature, the presence of liquid water, following laboratory results by Takahashi. These charges are transported by convective motions and differential sedimentation depending on mass and type of particles air density. The charges are redistributed between different hydrometeors in course of particle collisions, as well as during freezing, melting and breakup. These charge transformations create time dependent electricity field. The field of electrical potential is determined by solving the Poisson equation. The recursive procedure similar to that developed by Mansell (2002) is used to calculate the lightning path with connects zones where the potential gradients exceeded the breakdown threshold. The electric currents in the clouds are being calculated. The magnetic field near and inside the clouds are shown. The relationship between lightning intensity and cloud microstructure is investigated. It is shown, for instance, that increase in aerosol concentration leads to

  13. Cosmic Ray Acceleration by E-Parallel Reconnection of Force-Free Fields

    CERN Document Server

    Colgate, S A; Colgate, Stirling A.; Li, Hui

    2004-01-01

    We propose that nearly every accelerated CR was part of the parallel current that maintains all force-free (f-f) magnetic fields. Charged particles are accelerated by the E-parallel (to the magnetic filed B) produced by reconnection. The inferred total energy in extra-galactic cosmic rays is 10^(60) ergs per galaxy spacing volume, provided that acceleration mechanisms assumed do not preferentially only accelerate ultra high energy cosmic rays (UHECRs). This total energy is about 10^5 times the parent galactic CR or magnetic energy. The formation energy of supermassive black holes (SMBHs) at galaxy centers, 10^(62) ergs, becomes the only feasible source. An efficient dynamo process converts gravitational free energy into magnetic energy in an accretion disk around a SMBH. Aided by Keplerian winding, this dynamo converts a poloidal seed field into f-f fields, which are transported into the general inter-galactic medium (IGM). This magnetic energy is also efficiently converted into particle energies, as evidence...

  14. Scalar field self-force effects on a particle orbiting a Reissner-Nordstrom black hole

    CERN Document Server

    Bini, Donato; Geralico, Andrea

    2016-01-01

    Scalar field self-force effects on a scalar charge orbiting a Reissner-Nordstr\\"om black hole are investigated. The scalar wave equation is solved analytically in a post-Newtonian framework, and the solution is used to compute the self-field as well as the components of the self-force at the particle's location up to 7.5 post-Newtonian order. The energy fluxes radiated to infinity and down the hole are also evaluated. Comparison with previous numerical results in the Schwarzschild case shows a good agreement in both strong-field and weak-field regimes.

  15. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    Science.gov (United States)

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  16. The Self-Force Problem: Local Behaviour of the Detweiler-Whiting Singular Field

    CERN Document Server

    Heffernan, Anna

    2014-01-01

    The growing reality of gravitational wave astronomy is giving age-old problems a new lease of life; one such problem is that of the self-force. A charged or massive particle moving in a curved background space-time produces a field that affects its motion, pushing it off its expected geodesic. This self-field gives rise to a so-called self-force acting on the particle. In modelling this motion, the self-force approach uses a perturbative expansion in the mass ratio. One of the most interesting sources of gravitational waves are extreme mass ratio inspirals - systems perfectly suited to self-force modelling. One of the key problems within the self-force model is the divergence of the field at the particle. To resolve this, the field is split into a singular component and a smooth regular field. This regular-singular split, introduced by Detweiler and Whiting, is used in most modern self-force calculations. In this thesis, we derive high-order expansions of the Detweiler-Whiting singular field, and use these to...

  17. First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites.

    Science.gov (United States)

    Fang, Hanjun; Kamakoti, Preeti; Ravikovitch, Peter I; Aronson, Matthew; Paur, Charanjit; Sholl, David S

    2013-08-21

    The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeolites are chosen for demonstrating the approach. These methods account for several structural complexities including Al distribution, cation positions and cation mobility, all of which are important for predicting adsorption. The simulation results are validated with high-resolution experimental measurements of isotherms and microcalorimetric heats of adsorption on well-characterized materials. The choice of first-principles method has a significant influence on the ability of force fields to accurately describe CO2-zeolite interactions. The PBE-D2 derived force field, which performed well for CO2 adsorption in siliceous zeolites, does not do so for Na-exchanged zeolites; the PBE-D2 method overestimates CO2 adsorption energies on multi-cation sites that are common in cationic zeolites with low Si/Al ratios. In contrast, a force field derived from the DFT/CC method performed well. Agreement was obtained between simulation and experiment not only for LTA-4A on which the force field fitting is based, but for other two common adsorbents, NaX and NaY.

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

    Science.gov (United States)

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

    2014-12-28

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

  19. Near-field light detection of a photo induced force by atomic force microscopy with frequency modulation

    Science.gov (United States)

    Satoh, Nobuo; Kobayashi, Kei; Matsushige, Kazumi; Yamada, Hirofumi

    2017-08-01

    We demonstrated near-field light detection using a non contact-mode atomic force microscope (nc-AFM). This system obtains molecular-level resolution by reducing noise in the displacement detection of a Si cantilever. The Si cantilever probe tip was brought close to a glass with a patterned chromium film on a dove prism. The backside of the prism was irradiated by an intensity-modulated laser light to create an evanescent field at the glass surface. We obtained a near-field optical image of the chromium-patterned glass by detecting the amplitude modulation induced by the near-field light while the tip-sample distance was regulated by the frequency modulation method under atmospheric conditions.

  20. Quantum force of nanomagnets loosely fastened to the matrix in a magnetic field gradient

    Science.gov (United States)

    Kim, Gwang-Hee

    2016-11-01

    We study nanomagnets that exhibit quantum forces, but are not firmly fixed to the substrate. The Hamiltonian of a rotating spin system is derived in the presence of a microwave field and a transverse field gradient, and analytic expressions for the forces are obtained. We show that the period of the oscillating force depends upon the coupling constant of the system to the matrix and the total angular momentum, and we discuss the conditions under which they can be observed within the framework of experimentally controllable parameters.

  1. Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Schoenbauer, Ben [NorthernSTAR, St. Paul, MN (United States); Bohac, Dave [NorthernSTAR, St. Paul, MN (United States); McAlpine, Jack [NorthernSTAR, St. Paul, MN (United States); Hewett, Martha [NorthernSTAR, St. Paul, MN (United States)

    2017-06-01

    This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called "combi" systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.

  2. Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Schoenbauer, Ben [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Bohac, Dave [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; McAlpine, Jake [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Hewett, Martha [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership

    2017-06-23

    This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called 'combi' systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.

  3. Low-frequency variability of Western Boundary Currents in the turbulent ocean: intrinsic modes and atmospheric forcing

    Science.gov (United States)

    Sérazin, Guillaume; Penduff, Thierry; Terray, Laurent; Grégorio, Sandy; Barnier, Bernard; Molines, Jean-Marc

    2015-04-01

    Ocean-atmosphere heat fluxes are particularly strong in Western Boundary Current (WBC) regions where SST front variations influence basin-scale climate variability. Observed low-frequency fluctuations in latitude and strength of these oceanic jets are classically thought to be essentially atmospherically-driven by wind stress curl variability via the oceanic Rossby wave adjustment. Yet academic eddy-resolving process-oriented models with double-gyre configurations have revealed that an idealized WBC may exhibit low-frequency intrinsic fluctuations without low-frequency external forcing (e.g. Berloff et al., 2007, Dijkstra and Ghil, 2005, etc). Experiments with eddying Ocean General Circulation Models (OGCMs) have also shown that the amount of low-frequency Sea Level Anomaly (SLA) variability is largely intrinsic in WBCs (Penduff et al. 2011; Sérazin et al 2014) and that the frontal-scale (<10°) pattern of the Kuroshio Extension (KE) variability is similar to intrinsic modes (Taguchi et al. 2010). Based on a pair of atmospherically-forced 1/12° OGCM experiments that simulate with accuracy either the intrinsic variability (seasonally-forced) or the observed total variability (forced with the full range of atmospheric timescales), Empirical Orthogonal Function analysis is performed on zonally-averaged SLA fields of four main WBCs (e.g. Gulf Stream, Kuroshio Extension, Agulhas Current and East Australian Current). The first two modes of the KE and GS exhibit a similar spatial structure that is shaped by oceanic intrinsic processes. The frequency content is however different between the intrinsic and total Principal Components, the former containing a wide range of timescales similar to a red noise and the latter being more autocorrelated at interannual-to-decadal timescales. These modes are compared with those obtained from the 20 years of altimetry observation and relationships with low-frequency westward propagative features in the respective oceanic basin are

  4. Vibrational analysis of ferrocyanide complex ion based on density functional force field

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sun Kyung; Lee, Choong Keun; Lee, Nam Soo [Chungbuk National Univ., Cheongju (Korea, Republic of); Lee, Sang Ho [The University of Michigan, Ann Arbor (United States)

    2002-02-01

    Vibrational properties of ferrocyanide complex ion, [Fe(CN){sub 6}]{sup 4-}, have been studied based on the force constants obtained from the density functional calculations at B3LYP/6-31G level by means of the normal mode analysis using new bond angle and linear angle internal coordinates recently developed. Vibrations of ferrocyanide were manipulated by twenty-three symmetry force constants. The angled bending deformations of C-Fe-C, the linear bending deformations of Fe-C{identical_to}N and the stretching vibrations of Fe-C have been quantitatively assigned to the calculated frequencies. The force constants in the internal coordinates employed in the modified Urey-Bradley type potential were evaluated on the density functional force field applied, and better interaction force constants in the internal coordinates have been proposed. The valence force constants in the general quadratic valence force field were also given. The stretch-stretch interaction and stretch-bending interaction constants are not sensitive to the geometrical displacement in the valence force field.

  5. Photonic forces in the near field of statistically homogeneous fluctuating sources

    CERN Document Server

    Aunon, Juan Miguel

    2012-01-01

    Electromagnetic sources, as e.g. lasers, antennas, diffusers or thermal sources, produce a wavefield that interacts with objects to transfer them its momentum. We show that the photonic force exerted on a small particle in the near field of a planar statistically homogeneous fluctuating source uniquely depends and acts along the coordinate perpendicular to its surface. The gradient part of this force is contributed by only the evanescent components of the emitted field, its sign being opposite to that of the real part of the particle polarizability. The non-conservative force part is uniquely due to the propagating components, being repulsive and constant. Also, the source coherence length adds a degree of freedom since it largely affects these forces. The excitation of plasmons in the source surface drastically enhances the gradient force. Hence, partially coherent wavefields from fluctuating sources constitute new concepts for particle manipulation at the subwavelength scale

  6. New wrinkling substrate assay reveals traction force fields of leader and follower cells undergoing collective migration.

    Science.gov (United States)

    Yokoyama, Sho; Matsui, Tsubasa S; Deguchi, Shinji

    2017-01-22

    Physical forces play crucial roles in coordinating collective migration of epithelial cells, but details of such force-related phenomena remain unclear partly due to the lack of robust methodologies to probe the underlying force fields. Here we develop a method for fabricating silicone substrates that detect cellular traction forces with a high sensitivity. Specifically, a silicone elastomer is exposed to oxygen plasma under heating. Removal of the heat shrinks the substrate so as to reduce its critical buckling strain in a spatially uniform manner. Thus, even small cellular traction forces can be visualized as micro-wrinkles that are reversibly emerged on the substrate in a direction orthogonal to the applied forces. Using this technique, we show that so-called leader cells in MDCK-II cell clusters exert significant magnitudes of traction forces distinct from those of follower cells. We reveal that the direction of traction forces is highly correlated with the long axis of the local, individual cells within clusters. These results suggest that the force fields in collective migration of MDCK-II cells are predominantly determined locally at individual cell scale rather than globally at the whole cell cluster scale. Copyright © 2016 Elsevier Inc. All rights reserved.

  7. Kinetic model of force-free current sheets with non-uniform temperature

    Science.gov (United States)

    Kolotkov, D. Y.; Vasko, I. Y.; Nakariakov, V. M.

    2015-11-01

    The kinetic model of a one-dimensional force-free current sheet (CS) developed recently by Harrison and Neukirch [Phys. Rev. Lett. 102(13), 135003 (2009)] predicts uniform distributions of the plasma temperature and density across the CS. However, in realistic physical systems, inhomogeneities of these plasma parameters may arise quite naturally due to the boundary conditions or local plasma heating. Moreover, as the CS spatial scale becomes larger than the characteristic kinetic scales (the regime often referred to as the MHD limit), it should be possible to set arbitrary density and temperature profiles. Thus, an advanced model has to allow for inhomogeneities of the macroscopic plasma parameters across the CS, to be consistent with the MHD limit. In this paper, we generalise the kinetic model of a force-free current sheet, taking into account the inhomogeneity of the density and temperature across the CS. In the developed model, the density may either be enhanced or depleted in the CS central region. The temperature profile is prescribed by the density profile, keeping the plasma pressure uniform across the CS. All macroscopic parameters, as well as the distribution functions for the protons and electrons, are determined analytically. Applications of the developed model to current sheets observed in space plasmas are discussed.

  8. MHD Calculation of halo currents and vessel forces in NSTX VDEs

    Science.gov (United States)

    Breslau, J. A.; Strauss, H. R.; Paccagnella, R.

    2012-10-01

    Research tokamaks such as ITER must be designed to tolerate a limited number of disruptions without sustaining significant damage. It is therefore vital to have numerical tools that can accurately predict the effects of these events. The 3D nonlinear extended MHD code M3D [1] can be used to simulate disruptions and calculate the associated wall currents and forces. It has now been validated against halo current data from NSTX experiments in which vertical displacement events (VDEs) were deliberately induced by turning off vertical feedback control. The results of high-resolution numerical simulations at realistic Lundquist numbers show reasonable agreement with the data, supporting a model in which the most dangerously asymmetric currents and heat loads, and the largest horizontal forces, arise in situations where a fast-growing ideal 2,1 external kink mode is destabilized by the scraping-off of flux surfaces with safety factor q>2 during the course of the VDE. [4pt] [1] W. Park, et al., Phys. Plasmas 6 (1999) 1796.

  9. Thermodynamic properties for applications in chemical industry via classical force fields.

    Science.gov (United States)

    Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

    2012-01-01

    Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

  10. The field line topology of a uniform magnetic field superposed on the field of a distributed ring current

    Energy Technology Data Exchange (ETDEWEB)

    Chance, M.S. (Princeton Univ., NJ (USA). Plasma Physics Lab.); Greene, J.M.; Jensen, T.H. (General Atomics, San Diego, CA (USA))

    1991-07-01

    A magnetic field line topology with nulls, generated by superimposing a uniform magnetic field onto the field from a distributed ring current, is analyzed. This simple model is amenable to substantial analytical progress and also facilitates the visualization of the three dimensional field geometry. Four nulls are seen to exist and representative field lines and tubes of flux found by numerical integration are presented. An infinite number of topologically distinct flux bundles is found. A convenient mapping is defined which proves very useful in distinguishing between and following the paths of the different tubes of flux as they traverse through the null system. The complexities already present in this simple but nontrivial configuration serve to emphasize the difficulties in analyzing more complicated geometries, but the intuition gained from this study proves beneficial in those cases. One such example is the application to a model of plasmoid formations in the earth's magnetotail. 7 refs., 19 figs.

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

    Science.gov (United States)

    Müller, Julian; Hartke, Bernd

    2016-08-09

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

  12. Learning Styles of Pilots Currently Qualified in United States Air Force Aircraft

    Science.gov (United States)

    Kanske, Craig A.

    2001-01-01

    Kolb's Learning Style Inventory was used to identify the predominant learning styles of pilots currently qualified in United States Air Force aircraft. The results indicate that these pilots show a significant preference for facts and things over people and feelings. By understanding the preferred learning styles of the target population, course material can be developed that take advantage of the strengths of these learning styles. This information can be especially useful in the future design of cockpit resource management training. The training program can be developed to demonstrate both that there are different learning styles and that it is possible to take advantage of the relative strengths of each of these learning styles.

  13. The R.E.D. Tools: Advances in RESP and ESP charge derivation and force field library building

    Science.gov (United States)

    Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr

    2010-01-01

    Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure, because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, http://q4md-forcefieldtools.org/RED/) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed. PMID:20574571

  14. The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.

    Science.gov (United States)

    Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr

    2010-07-28

    Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, ) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed.

  15. Three-dimensional evolution of a relativistic current sheet: triggering of magnetic reconnection by the guide field.

    Science.gov (United States)

    Zenitani, S; Hoshino, M

    2005-08-26

    The linear and nonlinear evolution of a relativistic current sheet of pair (e(+/-)) plasmas is investigated by three-dimensional particle-in-cell simulations. In a Harris configuration, it is obtained that the magnetic energy is fast dissipated by the relativistic drift kink instability (RDKI). However, when a current-aligned magnetic field (the so-called "guide field") is introduced, the RDKI is stabilized by the magnetic tension force and it separates into two obliquely propagating modes, which we call the relativistic drift-kink-tearing instability. These two waves deform the current sheet so that they trigger relativistic magnetic reconnection at a crossover thinning point. Since relativistic reconnection produces a lot of nonthermal particles, the guide field is of critical importance to study the energetics of a relativistic current sheet.

  16. Bead-on-string structure printed by electrohydrodynamic jet under alternating current electric field

    Science.gov (United States)

    Liu, Juan; Lin, Yihuang; Jiang, Jiaxin; Liu, Haiyan; Zhao, Yang; Zheng, Gaofeng

    2016-09-01

    Electrohydrodynamic printing (EHDP) under alternating current (AC) electric field provides a novel way for the precise micro-/nano-droplet printing. The AC electric field induces the free charge to reciprocate along the EHDP jet and changes the electric field force on the jet periodically. The stability of jet can be enhanced by increasing the voltage frequency, and the regular bead-on-string structure is direct-written along the trajectory of collector. The deposition frequency of bead structure increases with the increasing of voltage frequency, due to the short period of AC electric field. As the voltage frequency is increased from 10 to 60 Hz, the diameter of bead structure decreases from 200 to 110 µm. As the duty ration increased from 10 to 60 %, the diameter of bead structure increased from 100 to 140 µm. This work would accelerate the development and the application of micro-/nano-printing technology in the fields of flexible electronic and micro-/nano-system.

  17. Effect of Coriolis force on counter-current chromatographic separation by centrifugal partition chromatography.

    Science.gov (United States)

    Ikehata, Jun-Ichi; Shinomiya, Kazufusa; Kobayashi, Koji; Ohshima, Hisashi; Kitanaka, Susumu; Ito, Yoichiro

    2004-02-06

    The effect of Coriolis force on the counter-current chromatographic separation was studied using centrifugal partition chromatography (CPC) with four different two-phase solvent systems including n-hexane-acetonitrile (ACN); tert-butyl methyl ether (MtBE)-aqueous 0.1% trifluoroacetic acid (TFA) (1:1); MtBE-ACN-aqueous 0.1% TFA (2:2:3); and 12.5% (w/w) polyethylene glycol (PEG) 1000-12.5% (w/w) dibasic potassium phosphate. Each separation was performed by eluting either the upper phase in the ascending mode or the lower phase in the descending mode, each in clockwise (CW) and counterclockwise column rotation. Better partition efficiencies were attained by the CW rotation in both mobile phases in all the two-phase solvent systems examined. The mathematical analysis also revealed the Coriolis force works favorably under the CW column rotation for both mobile phases. The overall results demonstrated that the Coriolis force produces substantial effects on CPC separation in both organic-aqueous and aqueous-aqueous two-phase systems.

  18. Dependence of levitation force on frequency of an oscillating magnetic levitation field in a bulk YBCO superconductor

    Energy Technology Data Exchange (ETDEWEB)

    Carter, Hamilton, E-mail: hcarter3@nmsu.edu [Department of Physics, New Mexico State University, Las Cruces, NM 88003 (United States); Pate, Stephen, E-mail: pate@nmsu.edu [Department of Physics, New Mexico State University, Las Cruces, NM 88003 (United States); Goedecke, George, E-mail: ggoedeck@nmsu.edu [Department of Physics, New Mexico State University, Las Cruces, NM 88003 (United States)

    2013-02-14

    Highlights: ► AC magnetic field strength required for levitation is independent of frequency. ► RMS magnetic field strength is in good agreement with DC magnetic field strength. ► Dependence of YBCO levitation force on AC magnetic field frequency is investigated. -- Abstract: The dependence of the magnetic field strength required for levitation of a melt textured, single domain YBCO superconductor disk on the frequency of the current generating the levitating magnetic field has been investigated. The magnetic field strength is found to be independent of frequency between 10 and 300 Hz. This required field strength is found to be in good experimental and theoretical agreement with the field strength required to levitate the same superconductor with a non-oscillating magnetic field. Hysteretic losses within the superconductor predicted by Bean’s critical-state model were also calculated. The measured data rules out any significant Bean’s model effects on the required levitation field strength within the measured frequency range.

  19. Generation of magnetic fields by the ponderomotive force of electromagnetic waves in dense plasmas

    OpenAIRE

    Shukla, P K; Shukla, Nitin; Stenflo, Lennart

    2010-01-01

    We show that the non-stationary ponderomotive force of a, large-amplitude electromagnetic move in a very dense quantum plasma wall streaming degenerate electrons can spontaneously create d.c. magnetic fields. The present result can account for the seed magnetic fields in compact astrophysical objects and in the next-generation intense laser-solid density, plasma interaction experiments.

  20. Study of the leakage field of magnetic force microscopy thin-film tips using electron holography

    NARCIS (Netherlands)

    Frost, B.G.; Hulst, van N.F.; Lunedei, E.; Matteucci, G.; Rikkers, E.

    1996-01-01

    Electron holography is applied for the study of the leakage field of thin-film ferromagnetic tips used as probes in magnetic force microscopy. We used commercially available pyramidal tips covered o­n o­ne face with a thin NiCo film, which were then placed in a high external magnetic field directed

  1. Current and Future Constraints on Primordial Magnetic Fields

    Science.gov (United States)

    Sutton, Dylan R.; Feng, Chang; Reichardt, Christian L.

    2017-09-01

    We present new limits on the amplitude of potential primordial magnetic fields (PMFs) using temperature and polarization measurements of the cosmic microwave background (CMB) from Planck, the BICEP2/Keck Array, Polarbear, and SPTpol. We reduce twofold the 95% confidence upper limit on the CMB anisotropy power due to a nearly scale-invariant PMF, with an allowed B-mode power at ℓ = 1500 of {D}{\\ell =1500}{BB}< 0.071 μ {K}2 for Planck versus {D}{\\ell =1500}{BB}< 0.034 μ {K}2 for the combined data set. We also forecast the expected limits from soon-to-deploy CMB experiments (like SPT-3G, Adv. ACTpol, or the Simons Array) and the proposed CMB-S4 experiment. Future CMB experiments should dramatically reduce the current uncertainties by one order of magnitude for the near-term experiments and two orders of magnitude for the CMB-S4 experiment. The constraints from CMB-S4 have the potential to rule out much of the parameter space for PMFs.

  2. Meditative analgesia: the current state of the field.

    Science.gov (United States)

    Grant, Joshua A

    2014-01-01

    Since the first demonstrations that mindfulness-based therapies could have a positive influence on chronic pain patients, numerous studies have been conducted with healthy individuals in an attempt to understand meditative analgesia. This review focuses explicitly on experimental pain studies of meditation and attempts to draw preliminary conclusions based on the work completed in this new field over the past 6 years. Dividing meditative practices into the broad categories of focused attention (FA) and open monitoring (OM) techniques allowed several patterns to emerge. The majority of evidence for FA practices suggests they are not particularly effective in reducing pain. OM, on the other hand, seems to influence both sensory and affective pain ratings depending on the tradition or on whether the practitioners were meditating. The neural pattern underlying pain modulation during OM suggests meditators actively focus on the noxious stimulation while inhibiting other mental processes, consistent with descriptions of mindfulness. A preliminary model is presented for explaining the influence of mindfulness practice on pain. Finally, the potential analgesic effect of the currently unexplored technique of compassion meditation is discussed.

  3. VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems.

    Science.gov (United States)

    Zheng, Suqing; Tang, Qing; He, Jian; Du, Shiyu; Xu, Shaofang; Wang, Chaojie; Xu, Yong; Lin, Fu

    2016-04-25

    Force fields are fundamental to molecular dynamics simulations. However, the incompleteness of force field parameters has been a long-standing problem, especially for metal-related systems. In our previous work, we adopted the Seminario method based on the Hessian matrix to systematically derive the zinc-related force field parameters for AMBER. In this work, in order to further simplify the whole protocol, we have implemented a user-friendly Visual Force Field Derivation Toolkit (VFFDT) to derive the force field parameters via simply clicking on the bond or angle in the 3D viewer, and we have further extended our previous program to support the Hessian matrix output from a variety of quantum mechanics (QM) packages, including Gaussian 03/09, ORCA 3.0, QChem, GAMESS-US, and MOPAC 2009/2012. In this toolkit, a universal VFFDT XYZ file format containing the raw Hessian matrix is available for all of the QM packages, and an instant force field parametrization protocol based on a semiempirical quantum mechanics (SQM) method is introduced. The new function that can automatically obtain the relevant parameters for zinc, copper, iron, etc., which can be exported in AMBER Frcmod format, has been added. Furthermore, our VFFDT program can read and write files in AMBER Prepc, AMBER Frcmod, and AMBER Mol2 format and can also be used to customize, view, copy, and paste the force field parameters in the context of the 3D viewer, which provides utilities complementary to ANTECHAMBER, MCPB, and MCPB.py in the AmberTools.

  4. Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

    Science.gov (United States)

    Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M.

    2016-04-01

    Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures - while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.

  5. Modeling of Centrifugal Force Field and the Effect on Filling and Solidification in Centrifugal Casting

    Science.gov (United States)

    Sheng, Wenbin; Ma, Chunxue; Gu, Wanli

    2011-06-01

    Based on the steady flow in a tube, a mathematical model has been established for the consideration of centrifuging force field by combining the equations of continuity, conservation of momentum and general energy. Effects of centrifugal field on the filling and solidification are modeled by two accessional terms: centrifugal force and Chorios force. In addition, the transfer of heat by convection is considered to achieve a coupling calculation of velocity field and temperature field. The solution of pressure item is avoided by introducing the stream function ψ(x,y) and the eddy function ξ(x,y). Corresponding difference formats for the simultaneous equations of centrifugal filling, the accessional terms and the solidifying latent heat have been established by the finite difference technique. Furthermore, the centrifugal filling and solidification processes in a horizontal tube are summarized to interpret the mechanism by which internal defects are formed in centrifugal castings.

  6. Gravitational self-force in non-vacuum spacetimes: an effective field theory derivation

    CERN Document Server

    Zimmerman, Peter

    2015-01-01

    In this paper we investigate the motion of small compact objects in non-vacuum spacetimes using methods from effective field theory in curved spacetime. Although a vacuum formulation is sufficient in many astrophysical contexts, there are applications such as the role of the self-force in enforcing cosmic-censorship in the context of the overcharging problem, which necessitate an extension into the non-vacuum regime. The defining feature of the self-force problem in non-vacuum spacetimes is the coupling between gravitational and non-gravitational field perturbations. The formulation of the self-force problem for non-vacuum spacetimes was recently provided in simultaneous papers by Zimmerman and Poisson [1] and Linz, Friedmann, Wiseman [2]. Here we distinguish ourselves by working with the effective action rather than the field equations. The formalism utilizes the multi-index notation developed by Zimmerman and Poisson [1] to accommodate the coupling between the different fields. Using dimensional regularizat...

  7. Visual information about past, current and future properties of irregular target paths in isometric force tracking.

    Science.gov (United States)

    Mazich, Molly M; Studenka, Breanna E; Newell, Karl M

    2015-01-01

    In visual-motor tracking, information about past, current, and future properties of a target path can be available but, because they are typically manipulated independently, the relative contribution of these information categories to tracking performance is not well understood. The aim of the current study was to investigate the role of visual information pertaining to past, current, and future states of the target path in guiding isometric tracking performance as a function of the irregularity of the target path (sine wave, brown/pink noise, white noise). The findings from local and global properties of the force output showed that the role of visual information about the past, current, and future states of target paths is dependent on the regularity of the signal to be tracked. The brown/pink noise pathway condition was most strongly influenced by future and past-future visual information for both local error properties (lead/lag, root mean square error (RMSE)) and global properties of the force output (ApEn, cross correlation). The highly irregular white noise pathway did not benefit from past or future information and the highly regular sine wave was only influenced for the local error properties of RMSE and lead/lag. It appears that visual information about past and future tracking states is more effective with a pathway that is middling with respect to regularity/irregularity. This is consistent with the role of visual information in tracking to be dependent on the potential adaptability for change in the dimension of the motor output.

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

    Science.gov (United States)

    di Marco, P.; Grassi, W.

    2009-05-01

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

  9. Computation of a Single-phase Shell-Type Transformer Windings Forces Caused by Inrush and Short-circuit Currents

    Directory of Open Access Journals (Sweden)

    M. B.B. Sharifian

    2008-01-01

    Full Text Available This research studies the forces on the windings of transformer due to inrush current. These forces are compared with the corresponding forces due to short-circuit of the windings. Two-dimensional finite element computation of a single-phase shell-type transformer is carried out based on the maximum permissible inrush current value where its amplitude is the same as the rated short-circuit current. To verify the computation results, they are compared with those recently obtained using Artificial Neural Network (ANN.

  10. Optimizations of force-field parameters for protein systems with the secondary-structure stability and instability

    CERN Document Server

    Sakae, Yoshitake

    2013-01-01

    We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those obtained by molecular dynamics simulations is used as a criterion for the optimization of force-field parameters. As an example of the applications of the present method, we refined the force-field parameter set of the AMBER ff99SB force field by searching the torsion-energy parameter spaces of $\\psi$ (N-C$^{\\alpha}$-C-N) and $\\zeta$ (C$^{\\beta}$-C$^{\\alpha}$-C-N) of the backbone dihedral angles. We then performed folding simulations of $\\alpha$-helical and $\\beta$-hairpin peptides, using the optimized force field. The results showed that the new force-field parameters gave structures more consistent with the experimental implications than the original AMBER ff99SB force field.

  11. POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins.

    Science.gov (United States)

    Li, Xinbi; Ponomarev, Sergei Y; Sigalovsky, Daniel L; Cvitkovic, John P; Kaminski, George A

    2014-11-11

    Previously, we reported development of a fast polarizable force field and software named POSSIM (POlarizable Simulations with Second order Interaction Model). The second-order approximation permits the speed up of the polarizable component of the calculations by ca. an order of magnitude. We have now expanded the POSSIM framework to include a complete polarizable force field for proteins. Most of the parameter fitting was done to high-level quantum mechanical data. Conformational geometries and energies for dipeptides have been reproduced within average errors of ca. 0.5 kcal/mol for energies of the conformers (for the electrostatically neutral residues) and 9.7° for key dihedral angles. We have also validated this force field by running Monte Carlo simulations of collagen-like proteins in water. The resulting geometries were within 0.94 Å root-mean-square deviation (RMSD) from the experimental data. We have performed additional validation by studying conformational properties of three oligopeptides relevant in the context of N-glycoprotein secondary structure. These systems have been previously studied with combined experimental and computational methods, and both POSSIM and benchmark OPLS-AA simulations that we carried out produced geometries within ca. 0.9 Å RMSD of the literature structures. Thus, the performance of POSSIM in reproducing the structures is comparable with that of the widely used OPLS-AA force field. Furthermore, our fitting of the force field parameters for peptides and proteins has been streamlined compared with the previous generation of the complete polarizable force field and relied more on transferability of parameters for nonbonded interactions (including the electrostatic component). The resulting deviations from the quantum mechanical data are similar to those achieved with the previous generation; thus, the technique is robust, and the parameters are transferable. At the same time, the number of parameters used in this work was

  12. Relationship between the magnetic field distribution and attractive force of single domain YBCO bulk under different field cooling processes

    Institute of Scientific and Technical Information of China (English)

    Yang Wan-Min; Zhou Lian; Feng Yong; Zhang Ping-Xiang; R. Nicolsky

    2004-01-01

    The levitation forces under different field cooling states were measured at 77K by changing the field cooling distance 0Zfc between a YBCO bulk and a permanent magnet. It is found that the relationship between the absolute maximum attractive force (Fmaf) and the corresponding gap distance (Zmaf) to Fmaf can be well described by exponential laws as a function of Zfc, which allow us to predict these values according to Zfc. It is also found that the distance between the Z0fa (gap distance corresponding to the zero force) and Zmaf in the ascending process is a constant value, which is closely related to the constant reduction factor of the axial component of flux density along the axial line of the magnet if Zmaf - Z0fa is a constant value. These results are very interesting for fundamental research and helpful in practical designing and applications.

  13. CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.

    Science.gov (United States)

    Kim, Seonghoon; Lee, Jumin; Jo, Sunhwan; Brooks, Charles L; Lee, Hui Sun; Im, Wonpil

    2017-06-05

    Reading ligand structures into any simulation program is often nontrivial and time consuming, especially when the force field parameters and/or structure files of the corresponding molecules are not available. To address this problem, we have developed Ligand Reader & Modeler in CHARMM-GUI. Users can upload ligand structure information in various forms (using PDB ID, ligand ID, SMILES, MOL/MOL2/SDF file, or PDB/mmCIF file), and the uploaded structure is displayed on a sketchpad for verification and further modification. Based on the displayed structure, Ligand Reader & Modeler generates the ligand force field parameters and necessary structure files by searching for the ligand in the CHARMM force field library or using the CHARMM general force field (CGenFF). In addition, users can define chemical substitution sites and draw substituents in each site on the sketchpad to generate a set of combinatorial structure files and corresponding force field parameters for throughput or alchemical free energy simulations. Finally, the output from Ligand Reader & Modeler can be used in other CHARMM-GUI modules to build a protein-ligand simulation system for all supported simulation programs, such as CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Ligand Reader & Modeler is available as a functional module of CHARMM-GUI at http://www.charmm-gui.org/input/ligandrm. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Magnetic Helicity of Self-Similar Axisymmetric Force-free Fields

    CERN Document Server

    Zhang, Mei; Low, Boon Chye

    2012-01-01

    In this paper we continue our theoretical studies on addressing what are the possible consequences of magnetic helicity accumulation in the solar corona. Our previous studies suggest that coronal mass ejections (CMEs) are natural products of coronal evolution as a consequence of magnetic helicity accumulation and the triggering of CMEs by surface processes such as flux emergence also have their origin in magnetic helicity accumulation. Here we use the same mathematical approach to study the magnetic helicity of axisymmetric power-law force-free fields, but focus on a family whose surface flux distributions are defined by self-similar force-free fields. The semi-analytical solutions of the axisymmetric self-similar force-free fields enable us to discuss the properties of force-free fields possessing a huge amount of accumulated magnetic helicity. Our study suggests that there may be an absolute upper bound on the total magnetic helicity of all bipolar axisymmetric force-free fields. And with the increase of ac...

  15. Ionic force field optimization based on single-ion and ion-pair solvation properties

    CERN Document Server

    Fyta, Maria; Dzubiella, Joachim; Vrbka, Lubos; Netz, Roland R

    2009-01-01

    Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly describe ion-specific effects, it is clear that accurate force fields are necessary. In the past, optimization strategies for ionic force fields either considered single-ion properties (such as the solvation free energy at infinite dilution or the ion-water structure) or ion-pair properties (in the form of ion-ion distribution functions). In this paper we investigate strategies to optimize ionic force fields based on single-ion and ion-pair properties simultaneously. To that end, we simulate five different salt solutions, namely CsCl, KCl, NaI, KF, and CsI, at finite ion concentration. The force fields of these ions are systematically varied under the constraint that the single-ion solvation free energy matches the experimental value, which reduces the two-dimensional $\\{\\sigma,\\e...

  16. Parameterization and optimization of the menthol force field for molecular dynamics simulations.

    Science.gov (United States)

    Jasik, Mateusz; Szefczyk, Borys

    2016-10-01

    Menthol's various biological properties render it a useful component for medical and cosmetological applications, while its three centers of asymmetry mean that it can be used in a range of organic reactions. Menthol-substituted ionic liquids (ILs) have been found to exhibit promising antimicrobial and antielectrostatic properties, as well as being useful in organic catalysis and biochemical studies. However, so far, a force field designed and validated specifically for the menthol molecule has not been constructed. In the present work, the validation and optimization of force field parameters with regard to the ability to reproduce the macroscopic properties of menthol is presented. The set of optimized potentials for liquid simulations all atom (OPLS-AA) compatible parameters was tested and carefully tuned. The refinement of parameters included fitting of partial atomic charges, optimization of Lennard-Jones parameters, and recalculation of the dihedral angle parameters needed to reproduce quantum energy profiles. To validate the force field, a variety of physicochemical properties were calculated for liquid menthol. Both thermodynamic and kinetic properties were taken into account, including density, surface tension, enthalpy of vaporization, and shear viscosity. The obtained force field was proven to accurately reproduce the properties of the investigated compound while being fully compatible with the OPLS-AA force field.

  17. Force-field parameterization of the galactic cosmic ray spectrum: Validation for Forbush decreases

    Science.gov (United States)

    Usoskin, I. G.; Kovaltsov, G. A.; Adriani, O.; Barbarino, G. C.; Bazilevskaya, G. A.; Bellotti, R.; Boezio, M.; Bogomolov, E. A.; Bongi, M.; Bonvicini, V.; Bottai, S.; Bruno, A.; Cafagna, F.; Campana, D.; Carbone, R.; Carlson, P.; Casolino, M.; Castellini, G.; De Donato, C.; De Santis, C.; De Simone, N.; Di Felice, V.; Formato, V.; Galper, A. M.; Karelin, A. V.; Koldashov, S. V.; Koldobskiy, S.; Krutkov, S. Y.; Kvashnin, A. N.; Leonov, A.; Malakhov, V.; Marcelli, L.; Martucci, M.; Mayorov, A. G.; Menn, W.; Mergé, M.; Mikhailov, V. V.; Mocchiutti, E.; Monaco, A.; Mori, N.; Munini, R.; Osteria, G.; Palma, F.; Panico, B.; Papini, P.; Pearce, M.; Picozza, P.; Pizzolotto, C.; Ricci, M.; Ricciarini, S. B.; Rossetto, L.; Sarkar, R.; Scotti, V.; Simon, M.; Sparvoli, R.; Spillantini, P.; Stozhkov, Y. I.; Vacchi, A.; Vannuccini, E.; Vasilyev, G. I.; Voronov, S. A.; Yurkin, Y. T.; Zampa, G.; Zampa, N.; Zverev, V. G.

    2015-06-01

    A useful parametrization of the energy spectrum of galactic cosmic rays (GCR) near Earth is offered by the so-called force-field model which describes the shape of the entire spectrum with a single parameter, the modulation potential. While the usefulness of the force-field approximation has been confirmed for regular periods of solar modulation, it was not tested explicitly for disturbed periods, when GCR are locally modulated by strong interplanetary transients. Here we use direct measurements of protons and α -particles performed by the PAMELA space-borne instrument during December 2006, including a major Forbush decrease, in order to directly test the validity of the force-field parameterization. We conclude that (1) The force-field parametrization works very well in describing the energy spectra of protons and α -particles directly measured by PAMELA outside the Earths atmosphere; (2) The energy spectrum of GCR can be well parameterized by the force-field model also during a strong Forbush decrease; (3) The estimate of the GCR modulation parameter, obtained using data from the world-wide neutron monitor network, is in good agreement with the spectra directly measured by PAMELA during the studied interval. This result is obtained on the basis of a single event analysis, more events need to be analyzed.

  18. First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

    Science.gov (United States)

    Choi, Eunsong; McDaniel, Jesse G; Schmidt, J R; Yethiraj, Arun

    2014-08-07

    Molecular simulations play an important role in establishing structure-property relations in complex fluids such as room-temperature ionic liquids. Classical force fields are the starting point when large systems or long times are of interest. These force fields must be not only accurate but also transferable. In this work, we report a physically motivated force field for the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) based on symmetry-adapted perturbation theory. The predictions (from molecular dynamics simulations) of the liquid density, enthalpy of vaporization, diffusion coefficients, viscosity, and conductivity are in excellent agreement with experiment, with no adjustable parameters. The explicit energy decomposition inherent in the force field enables a quantitative analysis of the important physical interactions in these systems. We find that polarization is crucial and there is little evidence of charge transfer. We also argue that the often used procedure of scaling down charges in molecular simulations of ionic liquids is unphysical for [BMIM][BF4]. Because all intermolecular interactions in the force field are parametrized from first-principles, we anticipate good transferability to other ionic liquid systems and physical conditions.

  19. Dipeptide Aggregation in Aqueous Solution from Fixed Point-Charge Force Fields.

    Science.gov (United States)

    Götz, Andreas W; Bucher, Denis; Lindert, Steffen; McCammon, J Andrew

    2014-04-08

    The description of aggregation processes with molecular dynamics simulations is a playground for testing biomolecular force fields, including a new generation of force fields that explicitly describe electronic polarization. In this work, we study a system consisting of 50 glycyl-l-alanine (Gly-Ala) dipeptides in solution with 1001 water molecules. Neutron diffraction experiments have shown that at this concentration, Gly-Ala aggregates into large clusters. However, general-purpose force fields in combination with established water models can fail to correctly describe this aggregation process, highlighting important deficiencies in how solute-solute and solute-solvent interactions are parametrized in these force fields. We found that even for the fully polarizable AMOEBA force field, the degree of association is considerably underestimated. Instead, a fixed point-charge approach based on the newly developed IPolQ scheme [Cerutti et al. J. Phys. Chem.2013, 117, 2328] allows for the correct modeling of the dipeptide aggregation in aqueous solution. This result should stimulate interest in novel fitting schemes that aim to improve the description of the solvent polarization effect within both explicitly polarizable and fixed point-charge frameworks.

  20. Unsteady hydrodynamic forces acting on a robotic hand and its flow field.

    Science.gov (United States)

    Takagi, Hideki; Nakashima, Motomu; Ozaki, Takashi; Matsuuchi, Kazuo

    2013-07-26

    This study aims to clarify the mechanism of generating unsteady hydrodynamic forces acting on a hand during swimming in order to directly measure the forces, pressure distribution, and flow field around the hand by using a robotic arm and particle image velocimetry (PIV). The robotic arm consisted of the trunk, shoulder, upper arm, forearm, and hand, and it was independently computer controllable in five degrees of freedom. The elbow-joint angle of the robotic arm was fixed at 90°, and the arm was moved in semicircles around the shoulder joint in a plane perpendicular to the water surface. Two-component PIV was used for flow visualization around the hand. The data of the forces and pressure acting on the hand were sampled at 200Hz and stored on a PC. When the maximum resultant force acting on the hand was observed, a pair of counter-rotating vortices appeared on the dorsal surface of the hand. A vortex attached to the hand increased the flow velocity, which led to decreased surface pressure, increasing the hydrodynamic forces. This phenomenon is known as the unsteady mechanism of force generation. We found that the drag force was 72% greater and the lift force was 4.8 times greater than the values estimated under steady flow conditions. Therefore, it is presumable that swimmers receive the benefits of this unsteady hydrodynamic force.

  1. A Loop Current experiment: Field and remote measurements

    Science.gov (United States)

    Hamilton, Peter; Lugo-Fernández, Alexis; Sheinbaum, Julio

    2016-12-01

    An overview of a new comprehensive observational study of the Loop Current (LC) in the eastern Gulf of Mexico that encompassed full-depth and near-bottom moorings, pressure-equipped inverted echo sounders (PIES) and remote sensing is presented. The study array was designed to encompass the LC from the Campeche Bank to the west Florida escarpment. This overview centers about principal findings as they pertain to mesoscale dynamics. Two companion papers provide in-depth analyses. Three LC anticyclonic eddy separation events were observed with good 3D spatial coverage over the 2½ year extent of the field study; the three separations exhibited similar processes after the LC had extended into the eastern Gulf. Large scale (∼300 km wavelength, 40-60 day periods) southward propagating meanders developed on the eastern side of the LC over deep (∼3000 m) water that were the result of baroclinic instability between the upper layer meandering jet and lower layer cyclones and anticyclones. The lower layer was only highly energetic during relatively short (∼2-3 months) intervals just prior to or during eddy detachments because of baroclinic instability. The steepening of the meanders lead to a pinch-off of LC eddies. The deep lower-layer eddies, constrained by the closed topography of the southeastern Gulf, propagated westward across the detachment zone and appear to assist in achieving separation. Small scale (∼50-100 km, periods ∼10 days) frontal eddies, observed on the western side of the LC along the Campeche Bank slope, decay over the deep water of the northern part of an extended LC, and have little influence on lower layer eddies, the east side meanders and the eddy detachment processes.

  2. The Sensitivity of Simulated Ocean Biogeochemistry to Forcing Fields Derived from NCEP and MERRA Reanalysis Products

    Science.gov (United States)

    Gregg, Watson; Casey, Nancy

    2010-01-01

    Ocean biogeochemistry models are typically forced by atmospheric and oceanic data derived from reanalysis products. For the NASA Ocean Biogeochemistry Model (NOBM) such reanalysis forcing fields include: surface wind stress, sea surface temperature, ice distributions, shortwave radiation, surface wind speeds and surface atmospheric pressure. Additionally, proper computation of ocean irradiance requires reanalysis products of relative humidity and precipitable water (in addition to aerosol and cloud information which is derived from satellite data). The question posed here is, does the choice of reanalysis products make a difference in the representation of ocean biology and biogeochemistry? NOBM was forced by NCEP and MERRA reanalysis products for the period 2002-2009. We find that in 2009 global distributions and abundances of biological variables (total chlorophyll and nutrients) and carbon (dissolved inorganic and organic carbon and surface pCO2) were similar between the two different forcing fields. Global statistical comparisons with satellite and in situ data also showed negligible differences.

  3. Controlling dispersion forces between small particles with artificially created random light fields

    CERN Document Server

    Bruegger, Georges; Scheffold, Frank; Saenz, Juan Jose

    2015-01-01

    Appropriate combinations of laser beams can be used to trap and manipulate small particles with "optical tweezers" as well as to induce significant "optical binding" forces between particles. These interaction forces are usually strongly anisotropic depending on the interference landscape of the external fields. This is in contrast with the familiar isotropic, translationally invariant, van der Waals and, in general, Casimir-Lifshitz interactions between neutral bodies arising from random electromagnetic waves generated by equilibrium quantum and thermal fluctuations. Here we show, both theoretically and experimentally, that dispersion forces between small colloidal particles can also be induced and controlled using artificially created fluctuating light fields. Using optical tweezers as gauge, we present experimental evidence for the predicted isotropic attractive interactions between dielectric microspheres induced by laser-generated, random light fields. These light induced interactions open a path towards...

  4. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.

    Science.gov (United States)

    Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui

    2016-03-05

    The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc.

  5. Fusing heterogeneous data for the calibration of molecular dynamics force fields using hierarchical Bayesian models.

    Science.gov (United States)

    Wu, Stephen; Angelikopoulos, Panagiotis; Tauriello, Gerardo; Papadimitriou, Costas; Koumoutsakos, Petros

    2016-12-28

    We propose a hierarchical Bayesian framework to systematically integrate heterogeneous data for the calibration of force fields in Molecular Dynamics (MD) simulations. Our approach enables the fusion of diverse experimental data sets of the physico-chemical properties of a system at different thermodynamic conditions. We demonstrate the value of this framework for the robust calibration of MD force-fields for water using experimental data of its diffusivity, radial distribution function, and density. In order to address the high computational cost associated with the hierarchical Bayesian models, we develop a novel surrogate model based on the empirical interpolation method. Further computational savings are achieved by implementing a highly parallel transitional Markov chain Monte Carlo technique. The present method bypasses possible subjective weightings of the experimental data in identifying MD force-field parameters.

  6. Measurement of interaction force between small distances sandwiched with magnetic fluid under magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, T.; Shibayama, A.; Sato, T.; Fujita, T. E-mail: fujita@ipc.akita-u.ac.jp

    2002-11-01

    In this contribution, the interactive force measurement between 10 nm distance under magnetic field is carried out. Previous measurement of the interactive force is reported by Israelachivili et al. However, its measurement under magnetic field has not been performed. The methodology described in this paper is easier as the distance between two surfaces is not measured optically but dynamically. Therefore, it is different from the previous reported studies. Based on the results of the measurement of the interactive force, the diameter of the particle suspended in a solution under magnetic field is also estimated. Moreover, it may be predictable how the clusters have been formed. The method described will be very useful for new productions based on magnetic fluid.

  7. Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.

    Science.gov (United States)

    Yin, Jian; Fenley, Andrew T; Henriksen, Niel M; Gilson, Michael K

    2015-08-13

    Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by nonoptimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery.

  8. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  9. Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives.

    Science.gov (United States)

    Naumov, Vladimir S; Ignatov, Stanislav K

    2017-08-01

    The GROMOS 56ACARBO force field for the description of carbohydrates was modified for calculations of chitosan (poly-1,4-(N-acetyl)-β-D-glucopyranosamine-2) with protonated and non-protonated amino groups and its derivatives. Additional parameterization was developed on the basis of quantum chemical calculations. The modified force field (56ACARBO_CHT) allows performing the molecular dynamic calculations of chitosans with different degrees of protonation corresponding to various acidity of medium. Test calculations of the conformational transitions in the chitosan rings and polymeric chains as well as the chitosan nanocrystal dissolution demonstrate good agreement with experimental data. Graphical abstract The GROMOS 56ACARBO_CHT force field allows performing the molecular dynamic calculations of chitosans with different types of amio-group: free, protonated, substituted.

  10. Materials Bound by Non-Chemical Forces: External Fields and the Quantum Vacuum

    CERN Document Server

    Swain, John; Srivastava, Yogendra

    2014-01-01

    We discuss materials which owe their stability to external fields. These include: 1) external electric or magnetic fields, and 2) quantum vacuum fluctuations in these fields induced by suitable boundary conditions (the Casimir effect). Instances of the first case include the floating water bridge and ferrofluids in magnetic fields. An example of the second case is taken from biology where the Casimir effect provides an explanation of the formation of stacked aggregations or "rouleaux" by negatively charged red blood cells. We show how the interplay between electrical and Casimir forces can be used to drive self-assembly of nano-structured materials, and could be generalized both as a probe of Casimir forces and as a means of manufacturing nanoscale structures. Interestingly, all the cases discussed involve the generation of the somewhat exotic negative pressures. We note that very little is known about the phase diagrams of most materials in the presence of external fields other than those represented by the ...

  11. Effect of Electric Field on Spin Polarized Current in Ferromagnetic/ Organic Semiconductor Systems

    Institute of Scientific and Technical Information of China (English)

    MA Yan-Ni; REN Jun-Feng; ZHANG Yu-Bin; LIU De-Sheng; XIE Shi-Jie

    2007-01-01

    Considering the special carriers in organic semiconductors, the spin polarized current under electric field in a ferromagnetic/organic semiconductor system is theoretically studied. Based on the spin-diffusion theory, the current spin polarization under the electric field is obtained. It is found that electric field can enhance the current spin polarization.

  12. Dynamics of the east India coastal current. 1. Analytic solutions forced by interior Ekman pumping and local alongshore winds

    Digital Repository Service at National Institute of Oceanography (India)

    Shankar, D.; McCreary, J.P.; Han, W.; Shetye, S.R.

    OF GEOPHYSICAL RESEARCH, VOL. 101, NO. C6, PAGES 13,975-13,991, JUNE 15, 1996 Dynamics of the East India Coastal Current 1. Analytic solutions forced by interior Ekman pumping and local alongshore winds D. Snankar Centre for Mathematical Modelling... linear, continuously stratified model is used to investigate how forcing by interior Ekman pumping and local alongshore winds affects the East India Coastal Current (EICC). Solutions are found analytically to an approximate version of the equations...

  13. IM-UFF: Extending the universal force field for interactive molecular modeling.

    Science.gov (United States)

    Jaillet, Léonard; Artemova, Svetlana; Redon, Stephane

    2017-09-05

    The universal force field (UFF) is a broadly applicable classical force field that contains parameters for almost every atom type of the periodic table. This force field is non-reactive, i.e. the topology of the system under study is considered as fixed and no creation or breaking of covalent bonds is possible. This paper introduces interactive modeling-UFF (IM-UFF), an extension of UFF that combines the possibility to significantly modify molecular structures (as with reactive force fields) with a broad diversity of supported systems thanks to the universality of UFF. Such an extension lets the user easily build and edit molecular systems interactively while being guided by physics based inter-atomic forces. This approach introduces weighted atom types and weighted bonds, used to update topologies and atom parameterizations at every time step of a simulation. IM-UFF has been evaluated on a large set of benchmarks and is proposed as a self-contained implementation integrated in a new module for the SAMSON software platform for computational nanoscience available at http://www.samson-connect.net. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Paramfit: automated optimization of force field parameters for molecular dynamics simulations.

    Science.gov (United States)

    Betz, Robin M; Walker, Ross C

    2015-01-15

    The generation of bond, angle, and torsion parameters for classical molecular dynamics force fields typically requires fitting parameters such that classical properties such as energies and gradients match precalculated quantum data for structures that scan the value of interest. We present a program, Paramfit, distributed as part of the AmberTools software package that automates and extends this fitting process, allowing for simplified parameter generation for applications ranging from single molecules to entire force fields. Paramfit implements a novel combination of a genetic and simplex algorithm to find the optimal set of parameters that replicate either quantum energy or force data. The program allows for the derivation of multiple parameters simultaneously using significantly fewer quantum calculations than previous methods, and can also fit parameters across multiple molecules with applications to force field development. Paramfit has been applied successfully to systems with a sparse number of structures, and has already proven crucial in the development of the Assisted Model Building with Energy Refinement Lipid14 force field.

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

    Science.gov (United States)

    Vanommeslaeghe, K.; MacKerell, A. D.

    2012-01-01

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

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

    Science.gov (United States)

    Vanommeslaeghe, K; MacKerell, A D

    2012-12-21

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

  17. First use of synoptic vector magnetograms for global nonlinear force free coronal magnetic field models

    OpenAIRE

    Tadesse, Tilaye; Wiegelmann, T.; Gosain, S.; Macneice, P.; Pevtsov, Alexei A.

    2013-01-01

    The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently there are several modelling techniques being used to calculate three-dimension of the field lines into the solar atmosphere. For the ...

  18. A new model of repulsive force in eddy current separation for recovering waste toner cartridges.

    Science.gov (United States)

    Ruan, Jujun; Xu, Zhenming

    2011-08-15

    Eddy current separation (ECS) is an efficient method for separating aluminum from plastic in crushed waste toner cartridge (TCs). However, in China, ECS quality of aluminum from plastic is rather low in production practice. Repeating separation even manual sorting is required in the production. Improving separation quality of aluminum has been the pressing problem in the recovery of waste TCs. Furthermore, improving ECS quality can reduce the secondary-pollution (furan and dioxin) brought by plastic in later smelting process for the purification of recovered aluminum. Thus, a new model of repulsive force containing impact factors (machine: B(r), k, R, S(m), B(m); material: S(p), V, γ; and operation: ω(m), v, δ) of the separation process was constructed for guiding the ECS process of waste TCs recovering in this paper. For testing whether the model of repulsive force was suitable to guide the ECS, calculation and experiment of detachment angle of aluminum flake were studied. The calculation results of the detachment angles were agreed with the testing experiment. It indicates that the model is suitable for guiding the ECS of waste TCs recovering. Copyright © 2011 Elsevier B.V. All rights reserved.

  19. Trace Contraband Detection Field-Test by the South Texas Specialized Crimes and Narcotics Task Force

    Energy Technology Data Exchange (ETDEWEB)

    Hannum, David W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.; Shannon, Gary W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.

    2006-04-01

    This report describes the collaboration between the South Texas Specialized Crimes and Narcotics Task Force (STSCNTF) and Sandia National Laboratories (SNL) in a field test that provided prototype hand-held trace detection technology for use in counter-drug operations. The National Institute of Justice (NIJ)/National Law Enforcement and Corrections Technology Center (NLECTC)/Border Research and Technology Center (BRTC) was contacted by STSCNTF for assistance in obtaining cutting-edge technology. The BRTC created a pilot project for Sandia National Laboratories (SNL) and the STSCNTF for the use of SNL’s Hound, a hand-held sample collection and preconcentration system that, when combined with a commercial chemical detector, can be used for the trace detection of illicit drugs and explosives. The STSCNTF operates in an area of high narcotics trafficking where methods of concealment make the detection of narcotics challenging. Sandia National Laboratories’ (SNL) Contraband Detection Department personnel provided the Hound system hardware and operational training. The Hound system combines the GE VaporTracer2, a hand-held commercial chemical detector, with an SNL-developed sample collection and preconcentration system. The South Texas Task force reported a variety of successes, including identification of a major shipment of methamphetamines, the discovery of hidden compartments in vehicles that contained illegal drugs and currency used in drug deals, and the identification of a suspect in a nightclub shooting. The main advantage of the hand-held trace detection unit is its ability to quickly identify the type of chemical (drugs or explosives) without a long lag time for laboratory analysis, which is the most common analysis method for current law enforcement procedures.

  20. Trace Contraband Detection Field-Test by the South Texas Specialized Crimes and Narcotics Task Force

    Energy Technology Data Exchange (ETDEWEB)

    Hannum, David W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.; Shannon, Gary W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Contraband Detection Dept.

    2006-04-01

    This report describes the collaboration between the South Texas Specialized Crimes and Narcotics Task Force (STSCNTF) and Sandia National Laboratories (SNL) in a field test that provided prototype hand-held trace detection technology for use in counter-drug operations. The National Institute of Justice (NIJ)/National Law Enforcement and Corrections Technology Center (NLECTC)/Border Research and Technology Center (BRTC) was contacted by STSCNTF for assistance in obtaining cutting-edge technology. The BRTC created a pilot project for Sandia National Laboratories (SNL) and the STSCNTF for the use of SNL’s Hound, a hand-held sample collection and preconcentration system that, when combined with a commercial chemical detector, can be used for the trace detection of illicit drugs and explosives. The STSCNTF operates in an area of high narcotics trafficking where methods of concealment make the detection of narcotics challenging. Sandia National Laboratories’ (SNL) Contraband Detection Department personnel provided the Hound system hardware and operational training. The Hound system combines the GE VaporTracer2, a hand-held commercial chemical detector, with an SNL-developed sample collection and preconcentration system. The South Texas Task force reported a variety of successes, including identification of a major shipment of methamphetamines, the discovery of hidden compartments in vehicles that contained illegal drugs and currency used in drug deals, and the identification of a suspect in a nightclub shooting. The main advantage of the hand-held trace detection unit is its ability to quickly identify the type of chemical (drugs or explosives) without a long lag time for laboratory analysis, which is the most common analysis method for current law enforcement procedures.

  1. Prediction of adsorption of small molecules in porous materials based on ab initio force field method

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied research in chemical engineering and material sciences. In this work,we report an approach based on grand canonical ensemble Monte Carlo(GCMC) simulations and ab initio force fields. We calculated the adsorption curves of ammonia in ZSM-5 zeolite and hydrogen in MOF-5(a metal-organic-framework material). The predictions agree well with experimental data. Because the predictions are based on the first principle force fields,this approach can be used for the adsorption prediction of new molecules or materials without experimental data as guidance.

  2. The force density and the kinetic energy-momentum tensor of electromagnetic fields in matter

    CERN Document Server

    Medina, Rodrigo

    2014-01-01

    We determine the invariant expression for the force density that the electromagnetic field exerts on dipolar matter. We construct the non-symmetric energy-momentum tensor of the electromagnetic field in matter which is consistent with that force and with Maxwell equations. We recover Minkowski's expression for the momentum density. We use our results to discuss momentum exchange of an electromagnetic wave-packet which falls into a dielectric block. In particular we show that the wave-packet pulls the block when it enters and drags it when it leaves.

  3. Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

    Science.gov (United States)

    Barcaro, Giovanni; Monti, Susanna; Sementa, Luca; Carravetta, Vincenzo

    2017-08-08

    A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.

  4. The acoustic force density acting on inhomogeneous fluids in acoustic fields

    CERN Document Server

    Karlsen, Jonas T; Bruus, Henrik

    2016-01-01

    We present a theory for the acoustic force density acting on inhomogeneous fluids in acoustic fields on time scales that are slow compared to the acoustic oscillation period. The acoustic force density depends on gradients in the density and compressibility of the fluid. For microfluidic systems, the theory predicts a relocation of the inhomogeneities into stable field-dependent configurations, which are qualitatively different from the horizontally layered configurations due to gravity. Experimental validation is obtained by confocal imaging of aqueous solutions in a glass-silicon microchip.

  5. A first-principles based force-field for Li+ and OH- in ethanolic solution.

    Science.gov (United States)

    Milek, Theodor; Meyer, Bernd; Zahn, Dirk

    2013-10-14

    We report on the development of force-field parameters for accurately modeling lithium and hydroxide ions in ethanol in solution. Based on quantum calculations of small molecular clusters mimicking the solvent structure of individual ions as well as the solvated LiOH dimer, significant improvements of off-the-shelf force-fields are obtained. The quality of our model is demonstrated by comparison to ab initio molecular dynamics of the bulk solution and to experimental data available for ethanol/water mixtures.

  6. Non-mean-field effects in systems with long-range forces in competition.

    Science.gov (United States)

    Bachelard, R; Staniscia, F

    2012-11-01

    We investigate the canonical equilibrium of systems with long-range forces in competition. These forces create a modulation in the interaction potential and modulated phases appear at the system scale. The structure of these phases differentiate this system from monotonic potentials, where only the mean-field and disordered phases exist. With increasing temperature, the system switches from one ordered phase to another through a first-order phase transition. Both mean-field and modulated phases may be stable, even at zero temperature, and the long-range nature of the interaction will lead to metastability characterized by extremely long time scales.

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

    OpenAIRE

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

    2014-01-01

    A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and C...

  8. Constructing a Mass-Current Radiation-Reaction Force For Numerical Simulations

    CERN Document Server

    Rezzolla, L; Asada, H; Baumgarte, T W; Shapiro, S L

    1999-01-01

    We present a new set of 3.5 Post-Newtonian equations in which Newtonian hydrodynamics is coupled to the nonconservative effects of gravitational radiation emission. Our formalism differs in two significant ways from a similar 3.5 Post-Newtonian approach proposed by Blanchet (1993, 1997). Firstly we concentrate only on the radiation-reaction effects produced by a time-varying mass-current quadrupole $S_{ij}$. Secondly, we adopt a gauge in which the radiation-reaction force densities depend on the fourth time derivative of $S_{ij}$, rather than on the fifth, as in Blanchet's approach. This difference makes our formalism particularly well-suited to numerical implementation and could prove useful in performing fully numerical simulations of the recently discovered $r$-mode instability for rotating neutron stars subject to axial perturbations.

  9. Evaluation of Sulfide Control by Air-Injection in Sewer Force Mains: Field and Laboratory Study

    Directory of Open Access Journals (Sweden)

    Juan T. García

    2017-03-01

    Full Text Available Chemical and biological processes consume dissolved oxygen (DO in urban wastewater during transportation along sewer systems. Anaerobic conditions (DO < 0.2 mg/L are easily reached, leading to sulfide (S2− generation. Release of free sulfide, hydrogen sulfide gas (H2S, from the liquid to the gaseous phase, causes odor, corrosion of pipes and supposes a risk for health of people working in sewers. These issues get worse in force mains, due to inability to take oxygen from the gaseous phase of pipe. Air injection is a suggested practice to control H2S emission in force mains. That technique aims to keep aerobic conditions in wastewater in order to avoid sulfide generation and favor a decrease of Biochemical Organic Demand (BOD. However, several force mains with air injection are not achieving their goals due to a limited oxygen transfer. Field measurements of dissolved oxygen in urban wastewater are presented in an existing force main with air injection during the summer of 2014 in the southeast of Spain. A laboratory scale model is constructed to quantify two-phase flow conditions in pipe due to air injection for different incoming flows rates of water and air. Particularly, for the case of plug flow, also known as elongated bubble flow. Velocity field measurement of water phase in laboratory allows estimating turbulent diffusivity of oxygen in the water, Em, and inter-phase mass transfer coefficient KL(T. In the laboratory, flow and air depth, bubble length, water velocity field, pressure inside force main and water and airflow rates are determined experimentally. These variables are used to assess DO in water phase of force main by comparison with those obtained from field measurements. This work allows assessing air injection efficiency in wastewater, and, therefore, to predict DO in wastewater in force mains.

  10. Electron transport in dodecylamine capped gold nanocluster films using current sensing atomic force microscope (C-AFM).

    Science.gov (United States)

    Chaudhary, Minakshi; Dey, Shirshendu; Date, Kalyani; Iyyer, S B; Dharmadhikaril, C V

    2009-09-01

    Electron transport across cataphoretically deposited dodecylamine capped gold nanocluster rough films on Si(111) substrate is investigated using current sensing atomic force microscopy. Contact mode images depict uniform deposition of agglomerates of gold nanoparticles. The current images display strong correlation with topographic images. The I-V measurement on a single agglomerate of approximately = 250 nm size at different forces exhibits force dependent threshold voltage. The electron transport from tip to sample is found to be ohmic in contrast to that from sample to tip which, exhibits Fowler-Nordheim behavior up to 35 nN force. At higher forces, the I-V behavior could be attributed to other electron transfer processes such as Schottky/Poole-Frenkel or trapping/detrapping, although no exact mechanism could be identified. The results are discussed in the light of models based on Coulomb blockaded collective charge transport in nanoparticle arrays duly accounting for the potential role of the capping layer.

  11. Field and material stresses predict observable surface forces in optical and electrostatic manipulation

    Science.gov (United States)

    Kemp, Brandon A.; Sheppard, Cheyenne J.

    2016-09-01

    The momentum of light in media has been one of the most debated topics in physics over the past one hundred years. Originally a theoretical debate over the electrodynamics of moving media, practical applications have emerged over the past few decades due to interest in optical manipulation and nanotechnology. Resolution of the debate identifies a kinetic momentum as the momentum of the fields responsible for center of mass translations and a canonical momentum related to the coupled field and material system. The optical momentum resolution has been considered incomplete because it did not uniquely identify the full stress-energy-momentum (SEM) tensor of the field-kinetic subsystem. A consequence of this partial resolution is that the field-kinetic momentum could be described by three of the leading formulations found in the literature. The Abraham, Einstein-Laub, and Chu SEM tensors share the field-kinetic momentum, but their SEM tensors differ resulting in competing force densities. We can show now that the Abraham and Einstein-Laub formulations are invalid since their SEM tensors are not frame invariant, whereas the Chu SEM tensor satisfies relativistic principles as the field-kinetic formulation. However, a number of reports indicate that the force distribution in matter may not accurately represent experimental observations. In this correspondence, we show that the field-kinetic SEM tensor can be used along with the corresponding material subsystem to accurately predict experimental force and stress distributions. We model experimental examples from optical and static manipulation of particles and fluids.

  12. Extended magnetohydrodynamic simulations of field reversed configuration formation and sustainment with rotating magnetic field current drive

    Science.gov (United States)

    Milroy, R. D.; Kim, C. C.; Sovinec, C. R.

    2010-06-01

    Three-dimensional simulations of field reversed configuration (FRC) formation and sustainment with rotating magnetic field (RMF) current drive have been performed with the NIMROD code [C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004)]. The Hall term is a zeroth order effect with strong coupling between Fourier components, and recent enhancements to the NIMROD preconditioner allow much larger time steps than was previously possible. Boundary conditions to capture the effects of a finite length RMF antenna have been added, and simulations of FRC formation from a uniform background plasma have been performed with parameters relevant to the translation, confinement, and sustainment-upgrade experiment at the University of Washington [H. Y. Guo, A. L. Hoffman, and R. D. Milroy, Phys. Plasmas 14, 112502 (2007)]. The effects of both even-parity and odd-parity antennas have been investigated, and there is no evidence of a disruptive instability for either antenna type. It has been found that RMF effects extend considerably beyond the ends of the antenna, and that a large n =0 Bθ can develop in the open-field line region, producing a back torque opposing the RMF.

  13. Impact of current on static and kinetic depinning fields of domain wall in ferromagnetic nanostrip

    Indian Academy of Sciences (India)

    R Arun; P Sabareesan; M Daniel

    2015-11-01

    The impact of current on static and kinetic depinning fields of a domain wall in a onedimensional ferromagnetic nanostrip is investigated analytically and numerically by solving the Landau–Lifshitz–Gilbert equation with adiabatic and non-adiabatic spin-transfer torques. The results show that in the absence of current, the static depinning field is greater than the kinetic depinning field. Both the depinning fields decrease by increasing the current applied in a direction opposite to the direction of the applied field. Both the depinning fields can also be tuned by the current to make them equal.

  14. Brushless direct-current motor with stationary armature and field

    Science.gov (United States)

    Studer, P. A.

    1970-01-01

    Electronically commutated dc motor has an active fixed field winding, and active fixed armature winding, and passive rotor. By use of brushless dc motor switching technique, motor provides continuous controllable and reversible torque without use of sliding contacts.

  15. Influence of an external magnetic field on forced turbulence in a swirling flow of liquid metal

    CERN Document Server

    Gallet, Basile; Mordant, Nicolas

    2009-01-01

    We report an experimental investigation on the influence of an external magnetic field on forced 3D turbulence of liquid gallium in a closed vessel. We observe an exponential damping of the turbulent velocity fluctuations as a function of the interaction parameter N (ratio of Lorentz force over inertial terms of the Navier-Stokes equation). The flow structures develop some anisotropy but do not become bidimensional. From a dynamical viewpoint, the damping first occurs homogeneously over the whole spectrum of frequencies. For larger values of N, a very strong additional damping occurs at the highest frequencies. However, the injected mechanical power remains independent of the applied magnetic field. The simultaneous measurement of induced magnetic field and electrical potential differences shows a very weak correlation between magnetic field and velocity fluctuations. The observed reduction of the fluctuations is in agreement with a previously proposed mechanism for the saturation of turbulent dynamos and wit...

  16. Motion in classical field theories and the foundations of the self-force problem

    CERN Document Server

    Harte, Abraham I

    2014-01-01

    This article serves as a pedagogical introduction to the problem of motion in classical field theories. The primary focus is on self-interaction: How does an object's own field affect its motion? General laws governing the self-force and self-torque are derived using simple, non-perturbative arguments. The relevant concepts are developed gradually by considering motion in a series of increasingly complicated theories. Newtonian gravity is discussed first, then Klein-Gordon theory, electromagnetism, and finally general relativity. Linear and angular momenta as well as centers of mass are defined in each of these cases. Multipole expansions for the force and torque are then derived to all orders for arbitrarily self-interacting extended objects. These expansions are found to be structurally identical to the laws of motion satisfied by extended test bodies, except that all relevant fields are replaced by effective versions which exclude the self-fields in a particular sense. Regularization methods traditionally ...

  17. A Fluid Dynamics Approach for the Computation of Non-linear Force-Free Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    Jing-Qun Li; Jing-Xiu Wang; Feng-Si Wei

    2003-01-01

    Inspired by the analogy between the magnetic field and velocity fieldof incompressible fluid flow, we propose a fluid dynamics approach for comput-ing nonlinear force-free magnetic fields. This method has the advantage that thedivergence-free condition is automatically satisfied, which is a sticky issue for manyother algorithms, and we can take advantage of modern high resolution algorithmsto process the force-free magnetic field. Several tests have been made based on thewell-known analytic solution proposed by Low & Lou. The numerical results arein satisfactory agreement with the analytic ones. It is suggested that the newlyproposed method is promising in extrapolating the active region or the whole sunmagnetic fields in the solar atmosphere based on the observed vector magnetic fieldon the photosphere.

  18. Fracture behaviors of thin superconducting films with field-dependent critical current density

    Energy Technology Data Exchange (ETDEWEB)

    He, An; Xue, Cun; Yong, Huadong; Zhou, Youhe, E-mail: zhouyh@lzu.edu.cn

    2013-09-15

    Highlights: • The fracture behaviors of superconducting films for the Kim model are studied. • The profile of stress intensity factor is generally the same as magnetostriction. • The crack problem of two collinear cracks is also researched for the Kim model. -- Abstract: The fracture behaviors under electromagnetic force with field-dependent critical current density in thin superconducting film are investigated. Applying finite element method, the energy release rates and stress intensity factors of one central crack versus applied field and crack length are obtained for the Bean model and Kim model. It is interesting that the profile of the stress intensity factor is generally the same as the magnetostrictive behavior during one full cycle applied field. Furthermore, the crack problem of two collinear cracks with respect to crack length and distance is also researched for the Kim model. The results show that the energy release rates and stress intensity factors of the two collinear cracks at left tip and right tip are remarkably different for relatively small crack distance and long crack length. This work can offer good estimations and provide a basis for interpretation of cracking and mechanical failure of HTS thin films in numerous real situations.

  19. Dark current measurements at field gradients above 1 GV/m

    Energy Technology Data Exchange (ETDEWEB)

    Srinivasan-Rao, T.; Smedley, J.; Schill, J. [Brookhaven National Lab., Upton, NY (United States); Batchelor, K.; Farrell, J.P. [Brookhaven Technology Group Inc., Stony Brook, NY (United States)

    1998-07-01

    In this paper, the authors report the results of dark current studies on copper cathodes and stainless steel anodes held at a field gradient > 1 GV/m. The field emission current is , 1 A for fields less than 1 GV/m. As the field is increased, the dark current increases rapidly to 150 A for applied fields of {approximately} 1.7 GV/m. Fowler-Nordheim plots in this range of applied fields indicate a field enhancement factor of 10--20 for a copper cathode with a work function of 4.6 eV.

  20. The scaled-charge additive force field for amino acid based ionic liquids

    DEFF Research Database (Denmark)

    Fileti, E. E.; Chaban, V. V.

    2014-01-01

    Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs com...... the CHARMM36 FF with minor modifications. Compatibility between our parameters and CHARMM36 parameters is preserved. (C) 2014 Elsevier B.V. All rights reserved....

  1. Force-Free Magnetic Fields on AN Extreme Reissner-Nordström Spacetime and the Meissner Effect

    Science.gov (United States)

    Takamori, Yousuke; Ken-Ichi, Nakao; Hideki, Ishihara; Masashi, Kimura; Chul-Moon, Yoo

    It is known that the Meissner effect of black holes is seen in the vacuum solutions of blackhole magnetosphere: no non-monopole component of magnetic flux penetrates the event horizon if the black hole is extreme. In this article, in order to see the effects of charge currents, we study the force-free magnetic field on the extreme Reissner-Nordström background. In this case, we should solve one elliptic differential equation called the Grad-Shafranov equation which has singular points called light surfaces. In order to see the Meissner effect, we consider the region near the event horizon and try to solve the equation by Taylor expansion about the event horizon. Moreover, we assume that the small rotational velocity of the magnetic field, and then, we construct a perturbative method to solve the Grad-Shafranov equation considering the efftect of the inner light surface and study the behavior of the magnetic field near the event horizon.

  2. The Current Legal Framework of the Use of Force against Terrorist Organizations

    Directory of Open Access Journals (Sweden)

    Petra PERISIC

    2013-11-01

    Full Text Available Events that took place on 9/11, when symbols of American nation were destroyed by hijacked civilian airplanes, raised the issue of the effectiveness of the currently existing legal framework which regulates terrorist activities. Prior to that event, dealing with terrorist activities was mostly regulated by conventions, many of which were ratified by no more than couple of states. However, it became questionable whether these instruments are sufficient to fight terrorists who are not only immune to a threat of sanctions, but are even ready to sacrifice their lives. After the attacks took place, the United States launched against Afghanistan an armed action, ending up in a more than a decade long occupation, holding Taliban regime responsible for the attacks undertaken by Al-Qaida. The United States response to the 9/11 raised an important question: what is the legal response to terrorist attacks? This article explores the current legal framework of the use of force in response to terrorist attacks, especially with regard to distinguishing terrorist acts which are attributable to a certain state, from those which are undertaken by a terrorist group, not associated with any particular state.

  3. Radiation force on a spherical object in the field of a focused cylindrical transducer.

    Science.gov (United States)

    Chen, X; Apfel, R E

    1997-05-01

    An exact solution of the radiation force on a spherical object, when positioned on the acoustic axis of a cylindrical transducer, is provided. The solution is valid for any type of sphere of any size. The radiation force function allows the calibration of high-frequency focused ultrasound fields from radiation force measurements and expands the utility of the elastic sphere radiometer developed by Dunn et al. [Acustica 38, 58-61 (1977)]. Numeral results reveal an oscillatory behavior of the radiation force function for small spheres near the transducer surface and this behavior may present an opportunity for particle sorting based on the mechanical properties of the particle and other types of manipulation.

  4. Analysis of the magnetic field, force, and torque for two-dimensional Halbach cylinders

    CERN Document Server

    Bjørk, R; Smith, A; Pryds, N

    2014-01-01

    The Halbach cylinder is a construction of permanent magnets used in applications such as nuclear magnetic resonance apparatus, accelerator magnets and magnetic cooling devices. In this paper the analytical expression for the magnetic vector potential, magnetic flux density and magnetic field for a two dimensional Halbach cylinder are derived. The remanent flux density of a Halbach magnet is characterized by the integer $p$. For a number of applications the force and torque between two concentric Halbach cylinders are important. These quantities are calculated and the force is shown to be zero except for the case where $p$ for the inner magnet is one minus $p$ for the outer magnet. Also the force is shown never to be balancing. The torque is shown to be zero unless the inner magnet $p$ is equal to minus the outer magnet $p$. Thus there can never be a force and a torque in the same system.

  5. An inverse finite element method for determining residual and current stress fields in solids

    Science.gov (United States)

    Tartibi, M.; Steigmann, D. J.; Komvopoulos, K.

    2016-11-01

    The life expectancy of a solid component is traditionally predicted by assessing its expected stress cycle and comparing it to experimentally determined stress states at failure. The accuracy of this procedure is often compromised by unforeseen extremes in the loading cycle or material degradation. Residually stressed parts may either have longer or shorter lifespans than predicted. Thus, determination of the current state of stress (i.e., the residual stress in the absence of external loading) and material properties is particularly important. Typically, the material properties of a solid are determined by fitting experimental data obtained from the measured deformation response in the stress-free configuration. However, the characterization of the mechanical behavior of a residually stressed body requires, in principle, a method that is not restricted to specific constitutive models. Complementing a recently developed technique, known as the reversed updated Lagrangian finite element method (RULFEM), a new method called estimating the current state of stress (ECSS) is presented herein. ECSS is based on three-dimensional full-field displacement and force data of a body perturbed by small displacements and complements the first step of the incremental RULFEM method. The present method generates the current state of stress (or residual stress in the absence of external tractions) and the incremental elasticity tensor of each finite element used to discretize the deformable body. The validity of the ECSS method is demonstrated by two noise-free simulation cases.

  6. An inverse finite element method for determining residual and current stress fields in solids

    Science.gov (United States)

    Tartibi, M.; Steigmann, D. J.; Komvopoulos, K.

    2016-08-01

    The life expectancy of a solid component is traditionally predicted by assessing its expected stress cycle and comparing it to experimentally determined stress states at failure. The accuracy of this procedure is often compromised by unforeseen extremes in the loading cycle or material degradation. Residually stressed parts may either have longer or shorter lifespans than predicted. Thus, determination of the current state of stress (i.e., the residual stress in the absence of external loading) and material properties is particularly important. Typically, the material properties of a solid are determined by fitting experimental data obtained from the measured deformation response in the stress-free configuration. However, the characterization of the mechanical behavior of a residually stressed body requires, in principle, a method that is not restricted to specific constitutive models. Complementing a recently developed technique, known as the reversed updated Lagrangian finite element method (RULFEM), a new method called estimating the current state of stress (ECSS) is presented herein. ECSS is based on three-dimensional full-field displacement and force data of a body perturbed by small displacements and complements the first step of the incremental RULFEM method. The present method generates the current state of stress (or residual stress in the absence of external tractions) and the incremental elasticity tensor of each finite element used to discretize the deformable body. The validity of the ECSS method is demonstrated by two noise-free simulation cases.

  7. A 16-channel receive, forced current excitation dual-transmit coil for breast imaging at 7T.

    Directory of Open Access Journals (Sweden)

    Samantha By

    Full Text Available To enable high spatial and temporal breast imaging resolution via combined use of high field MRI, array coils, and forced current excitation (FCE multi channel transmit.A unilateral 16-channel receive array insert was designed for use in a transmit volume coil optimized for quadrature operation with dual-transmit RF shimming at 7 T. Signal-to-noise ratio (SNR maps, g-factor maps, and high spatial and temporal resolution in vivo images were acquired to demonstrate the utility of the coil architecture.The dual-transmit FCE coil provided homogeneous excitation and the array provided an increase in average SNR of 3.3 times (max 10.8, min 1.5 compared to the volume coil in transmit/receive mode. High resolution accelerated in vivo breast imaging demonstrated the ability to achieve isotropic spatial resolution of 0.5 mm within clinically relevant 90 s scan times, as well as the ability to perform 1.0 mm isotropic resolution imaging, 7 s per dynamics, with the use of bidirectional SENSE acceleration of up to R = 9.The FCE design of the transmit coil easily accommodates the addition of a sixteen channel array coil. The improved spatial and temporal resolution provided by the high-field array coil with FCE dual-channel transmit will ultimately be beneficial in lesion detection and characterization.

  8. A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers.

    Science.gov (United States)

    Ferrando, Nicolas; Lachet, Véronique; Pérez-Pellitero, Javier; Mackie, Allan D; Malfreyt, Patrice; Boutin, Anne

    2011-09-15

    We propose a new transferable force field to simulate phase equilibrium and interfacial properties of systems involving ethers and glycol ethers. On the basis of the anisotropic united-atom force field, only one new group is introduced: the ether oxygen atom. The optimized Lennard-Jones (LJ) parameters of this atom are identical whatever the molecule simulated (linear ether, branched ether, cyclic ether, aromatic ether, diether, or glycol ether). Accurate predictions are achieved for pure compound saturated properties, critical properties, and surface tensions of the liquid-vapor interface, as well as for pressure-composition binary mixture diagrams. Multifunctional molecules (1,2-dimethoxyethane, 2-methoxyethanol, diethylene glycol) have also been studied using a recently proposed methodology for the calculation of the intramolecular electrostatic energy avoiding the use of additional empirical parameters. This new force field appears transferable for a wide variety of molecules and properties. It is furthermore worth noticing that binary mixtures have been simulated without introducing empirical binary parameters, highlighting also the transferability to mixtures. Hence, this new force field gives future opportunities to simulate complex systems of industrial interest involving molecules with ether functions.

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

    Science.gov (United States)

    Lee, M.W.; Meuwly, M.

    2013-01-01

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

  10. An Energy Conservative Ray-Tracing Method With a Time Interpolation of the Force Field

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Jin [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-02-10

    A new algorithm that constructs a continuous force field interpolated in time is proposed for resolving existing difficulties in numerical methods for ray-tracing. This new method has improved accuracy, but with the same degree of algebraic complexity compared to Kaisers method.

  11. Gravitomagnetic Field of the Universe and Coriolis Force on the Rotating Earth

    Science.gov (United States)

    Veto, B.

    2011-01-01

    The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe--deduced from a simple…

  12. Hybrid simulations : combining atomistic and coarse-grained force fields using virtual sites

    NARCIS (Netherlands)

    Rzepiela, Andrzej J.; Louhivuori, Martti; Peter, Christine; Marrink, Siewert J.

    2011-01-01

    Hybrid simulations, in which part of the system is represented at atomic resolution and the remaining part at a reduced, coarse-grained, level offer a powerful way to combine the accuracy associated with the atomistic force fields to the sampling speed obtained with coarse-grained (CG) potentials. I

  13. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

    Science.gov (United States)

    Harder, Edward; Damm, Wolfgang; Maple, Jon; Wu, Chuanjie; Reboul, Mark; Xiang, Jin Yu; Wang, Lingle; Lupyan, Dmitry; Dahlgren, Markus K; Knight, Jennifer L; Kaus, Joseph W; Cerutti, David S; Krilov, Goran; Jorgensen, William L; Abel, Robert; Friesner, Richard A

    2016-01-12

    The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version (OPLS2.1) include the addition of off-atom charge sites to represent halogen bonding and aryl nitrogen lone pairs as well as a complete refit of peptide dihedral parameters to better model the native structure of proteins. To adequately cover medicinal chemical space, OPLS3 employs over an order of magnitude more reference data and associated parameter types relative to other commonly used small molecule force fields (e.g., MMFF and OPLS_2005). As a consequence, OPLS3 achieves a high level of accuracy across performance benchmarks that assess small molecule conformational propensities and solvation. The newly fitted peptide dihedrals lead to significant improvements in the representation of secondary structure elements in simulated peptides and native structure stability over a number of proteins. Together, the improvements made to both the small molecule and protein force field lead to a high level of accuracy in predicting protein-ligand binding measured over a wide range of targets and ligands (less than 1 kcal/mol RMS error) representing a 30% improvement over earlier variants of the OPLS force field.

  14. Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

    DEFF Research Database (Denmark)

    Rossi, G.; Monticelli, L.; Puisto, S. R.

    2011-01-01

    in the parameterization. We refine the MARTINI procedure by including one additional target property related to the structure of the polymer, namely the radius of gyration. The force-field optimization is mainly based on experimental data. We test our procedure on polystyrene, a standard benchmark for coarse-grained (CG...

  15. Transferable force field for carboxylate esters: application to fatty acid methylic ester phase equilibria prediction.

    Science.gov (United States)

    Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne

    2012-03-15

    In this work, a new transferable united-atoms force field for carboxylate esters is proposed. All Lennard-Jones parameters are reused from previous parametrizations of the AUA4 force field, and only a unique set of partial electrostatic charges is introduced for the ester chemical function. Various short alkyl-chain esters (methyl acetate, ethyl acetate, methyl propionate, ethyl propionate) and two fatty acid methylic esters (methyl oleate and methyl palmitate) are studied. Using this new force field in Monte Carlo simulations, we show that various pure compound properties are accurately predicted: saturated liquid densities, vapor pressures, vaporization enthalpies, critical properties, liquid-vapor surface tensions. Furthermore, a good accuracy is also obtained in the prediction of binary mixture pressure-composition diagrams, without introducing empirical binary interaction parameters. This highlights the transferability of the proposed force field and gives the opportunity to simulate mixtures of industrial interest: a demonstration is performed through the simulation of the methyl oleate + methanol mixture involved in the purification sections of biodiesel production processes.

  16. Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units.

    Science.gov (United States)

    Lindert, Steffen; Bucher, Denis; Eastman, Peter; Pande, Vijay; McCammon, J Andrew

    2013-11-12

    The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling.

  17. Locally varying particle masses due to a scalar fifth-force field

    Energy Technology Data Exchange (ETDEWEB)

    Fujii, Yasunori (Tokyo Univ. (Japan). Inst. of Physics)

    1991-02-14

    If a scalar field mediates a fifth force, masses of elementary particles will be affected locally by massive sources, resulting in a change of size of macroscopic objects. The effect is shown to be testable by using an ultra-sensitive laser interferometric technique when it is fully developed for the use in gravity-wave detectors. (orig.).

  18. Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes.

    Science.gov (United States)

    Schmid, Maurus H; Ward, Thomas R; Meuwly, Markus

    2013-05-14

    Three-legged piano stool complexes are prototypical organometallic complexes relevant to a wide range of chemically relevant questions. Force field parametrization of transition-metal complexes is difficult and underdeveloped, and metal-specific force fields and software are required. Here we report our efforts to derive parameters for the conventional CHARMM and the Valbond-CHARMM force fields for d(6)-piano stool complexes. In Valbond-CHARMM, the usual angular term is replaced with hybrid orbital strength functions. These functions describe the energy not only of distorted bond angles around the minimum but also at very large distortions. Structure optimizations led to a good agreement between the calculated force field and the X-ray structures. They were comparable to RMSDs obtained between X-ray and DFT structures. In addition, and contrary to treating the systems with DFT, molecular dynamics simulations on the multiple nanosecond time scale are possible and allow to compute meaningful structural and energetic observables. Explicit solvent simulations of the complexes in methanol and water allow to determine the solvent distribution around the complexes. The parametrization presented here will be a useful starting point for dynamics investigations of catalysts in structurally more demanding environments.

  19. Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

    Science.gov (United States)

    García-Pérez, E; Serra-Crespo, P; Hamad, S; Kapteijn, F; Gascon, J

    2014-08-14

    Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out using a linear combination of two crystallographic structures with rigid force fields. Once the interactions of carbon dioxide molecules and the bridging hydroxyls groups of the framework are optimized, an excellent match is found for simulations and experimental data for the adsorption of methane and carbon dioxide, including the stepwise uptake due to the breathing effect. In addition, diffusivities of pure components are calculated. The pore expansion by the breathing effect influences the self-diffusion mechanism and much higher diffusivities are observed at relatively high adsorbate loadings. This work demonstrates that using a rigid force field combined with a minimum number of experiments, reproduces adsorption and simulates diffusion of carbon dioxide and methane in the flexible metal-organic framework NH2-MIL-53(Al).

  20. Gravitomagnetic Field of the Universe and Coriolis Force on the Rotating Earth

    Science.gov (United States)

    Veto, B.

    2011-01-01

    The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe--deduced from a simple…

  1. Atomic Radii in Molecules for Use in a Polarizable Force Field

    NARCIS (Netherlands)

    Swart, Marcel; Van Duijnen, Piet Th

    2011-01-01

    We report here the results for an ab initio approach to obtain the parameters needed for molecular simulations using a polarizable force field. These parameters consist of the atomic charges, polarizabilities, and radii. The former two are readily obtained using methods reported previously (van Duij

  2. An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.

    Science.gov (United States)

    Sibaev, M; Crittenden, D L

    2016-06-01

    In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode coordinates to 4 mode representation sextic force fields in rectilinear normal modes. Using this reduced mode-representation strategy introduces an error of only 1 cm(-1) in fundamental frequencies, on average, across a sizable test set of molecules. We demonstrate that if it is feasible to generate an initial semi-quartic force field in curvilinear normal mode coordinates from ab initio data, then the subsequent coordinate transformation procedure will be relatively fast with modest memory demands. This procedure facilitates solving the nuclear vibrational problem, as all required integrals can be evaluated analytically. Our coordinate transformation code is implemented within the extensible PyPES library program package, at http://sourceforge.net/projects/pypes-lib-ext/.

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

    CERN Document Server

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

    2016-01-01

    The computer-aided folding of biomolecules, particularly RNAs, is one of the most difficult challenges in computational structural biology. RNA tetraloops are fundamental RNA motifs playing key roles in RNA folding and RNA-RNA and RNA-protein interactions. Although state-of-the-art Molecular Dynamics (MD) force fields correctly describe the native state of these tetraloops as a stable free-energy basin on the microsecond time scale, enhanced sampling techniques reveal that the native state is not the global free energy minimum, suggesting yet unidentified significant imbalances in the force fields. Here, we tested our ability to fold the RNA tetraloops in various force fields and simulation settings. We employed three different enhanced sampling techniques, namely, temperature replica exchange MD (T-REMD), replica exchange with solute tempering (REST2), and well-tempered metadynamics (WT-MetaD). We aimed to separate problems caused by limited sampling from those due to force-field inaccuracies. We found that ...

  4. Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase.

    Science.gov (United States)

    Eichenberger, Andreas P; Huang, Wei; Riniker, Sereina; van Gunsteren, Wilfred F

    2015-07-14

    A supra-atomic coarse-grained (CG) force field for liquid n-alkanes is presented. The model was calibrated using experimental thermodynamic data and structural as well as energetic properties for 14 n-alkanes as obtained from atomistic fine-grained (FG) simulations of the corresponding hydrocarbons using the GROMOS 45A3 biomolecular force field. A variation of the nonbonded force-field parameters obtained from mapping the FG interactions onto the CG degrees of freedom to fit the density and heat of vaporization to experimental values turned out to be mandatory for a correct reproduction of these data by the CG model, while the bonded force-field parameters for the CG model could be obtained from a Boltzmann-weighted fit with some variations with respect to the corresponding properties from the FG simulations mapped onto the CG degrees of freedom. The model presents 6 different CG bead types, for bead sizes from 2 to 4 distinguishing between terminal and nonterminal beads within an alkane chain (end or middle). It contains different nonbonded Lennard-Jones parameters for the interaction of CG alkanes with CG water. The CG alkane model was further tested by comparing predictions of the excess free energy, the self-diffusion constant, surface tension, isothermal compressibility, heat capacity, thermal expansion coefficient, and shear viscosity for n-alkanes to experimental values. The CG model offers a thermodynamically calibrated basis for the development of CG models of lipids.

  5. Zeolite force fields and experimental siliceous frameworks in a comparative infrared study

    NARCIS (Netherlands)

    Bueno-Perez, R.; Calero, S.; Dubbeldam, D.; Ania, C.O.; Parra, J.B.; Zaderenko, A.P.; Merkling, P.J.

    2012-01-01

    Infrared spectra (IR) of a great variety of zeolite frameworks in the limit of pure silica composition are calculated by molecular dynamics and also recorded experimentally. This enables us to study and assess the effect of three flexible force fields from the literature developed for zeolites in

  6. Adaptation of multi-joint balance coordination to whole body force fields

    NARCIS (Netherlands)

    Engelhart, Denise; Schouten, Alfred; Aarts, Ronald; Pasma, J.; Meskers, Carel; Maier, Andrea; Kooij, van der Herman

    2014-01-01

    Background and aim: The ankles and the hips play an important role in standing balance. Multi-joint coordination adapts with task, the magnitude and type of disturbance [1]. Arm studies show that postural responses are highly dependent on externally applied force fields [2]. Our aim is to study how

  7. Active contour external force using vector field convolution for image segmentation.

    Science.gov (United States)

    Li, Bing; Acton, Scott T

    2007-08-01

    Snakes, or active contours, have been widely used in image processing applications. Typical roadblocks to consistent performance include limited capture range, noise sensitivity, and poor convergence to concavities. This paper proposes a new external force for active contours, called vector field convolution (VFC), to address these problems. VFC is calculated by convolving the edge map generated from the image with the user-defined vector field kernel. We propose two structures for the magnitude function of the vector field kernel, and we provide an analytical method to estimate the parameter of the magnitude function. Mixed VFC is introduced to alleviate the possible leakage problem caused by choosing inappropriate parameters. We also demonstrate that the standard external force and the gradient vector flow (GVF) external force are special cases of VFC in certain scenarios. Examples and comparisons with GVF are presented in this paper to show the advantages of this innovation, including superior noise robustness, reduced computational cost, and the flexibility of tailoring the force field.

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

    NARCIS (Netherlands)

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

    2014-01-01

    A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heterona

  9. A field guide to current advances in paediatric movement disorders.

    Science.gov (United States)

    Silveira-Moriyama, Laura; Lin, Jean-Pierre

    2015-08-01

    Recent advances in neurogenetics, neuroimmunology and nonpharmacological treatments have reshaped the field of paediatric movement disorders. In this review, we put recent findings into context providing a framework to enable navigation of the expanding literature in this field. Anti-NMDA receptor encephalitis has proven to be a significant cause of treatable movement disorder in children and to present a multifaceted link with herpes simplex encephalitis. The growing use of next-generation sequencing in both research and clinical practice has unravelled an expanding number of genes related to paediatric movement disorders as well as expanding spectrums of variable expressivity and phenotypic pleiotropy for various genes. Behavioural therapies have been proven efficacious in Tourette's syndrome and are likely to be helpful in complex motor stereotypies. Management of dystonia remains a clinical priority and challenge. The rapid advance of translational medicine has had major impacts on the field of paediatric movement disorders including diagnosis and treatment of these conditions.

  10. Magnetic domain-wall creep driven by field and current in Ta/CoFeB/MgO

    Directory of Open Access Journals (Sweden)

    S. DuttaGupta

    2017-05-01

    Full Text Available Creep motion of magnetic domain wall (DW, thermally activated DW dynamics under subthreshold driving forces, is a paradigm to understand the interaction between driven interfaces and applied external forces. Previous investigation has shown that DW in a metallic system interacts differently with current and magnetic field, manifesting itself as different universality classes for the creep motion. In this article, we first review the experimental determination of the universality classes for current- and field-driven DW creeps in a Ta/CoFeB/MgO wire, and then elucidate the underlying factors governing the obtained results. We show that the nature of torque arising from current in association with DW configuration determines universality class for the current-induced creep in this system. We also discuss the correlation between the field-induced DW creep characteristics and structure observed by a transmission electron microscope. The observed results are expected to provide a deeper understanding for physics of DW motion in various magnetic materials.

  11. Distortions of the magnetic field by storm-time current systems in Earth's magnetosphere

    Directory of Open Access Journals (Sweden)

    N. Yu. Ganushkina

    2010-01-01

    Full Text Available Magnetic field and current system changes in Earth's inner magnetosphere during storm times are studied using two principally different modeling approaches: on one hand, the event-oriented empirical magnetic field model, and, on the other, the Space Weather Modeling Framework (SWMF built around a global MHD simulation. Two storm events, one moderate storm on 6–7 November 1997 with Dst minimum about −120 nT and one intense storm on 21–23 October 1999 with Dst minimum about −250 nT were modeled. Both modeling approaches predicted a large ring current (first partial, later symmetric contribution to the magnetic field perturbation for the intense storm. For the moderate storm, the tail current plays a dominant role in the event-oriented model results, while the SWMF results showed no strong tail current in the main phase, which resulted in a poorly timed storm peak relative to the observations. These results imply that the the development of a ring current depends on a strong force to inject the particles deep into the inner magnetosphere, and that the tail current is an important external source for the distortions of the inner magnetospheric magnetic field for both storms. Neither modeling approach was able to reproduce all the variations in the Bx and By components observed at geostationary orbit by GOES satellites during these two storms: the magnetopause current intensifications are inadequate, and the field-aligned currents are not sufficiently represented. While the event-oriented model reproduces rather well the Bz component at geostationary orbit, including the substorm-associated changes, the SWMF field is too dipolar at these locations. The empirical model is a useful tool for validation of the first-principle based models such as the SWMF.

  12. Current issues in libraries, information science and related fields

    CERN Document Server

    Woodsworth, Anne

    2015-01-01

    This volume is unusual in that the theme is quite broad in scope yet focused on a specific topic; innovations and boundary-pushing studies in areas not usually found in library literature. It examines the periphery of the field surveyed in previous volumes. The chapters are grouped in two categories: professional issues and transforming services.

  13. Anomalous current transients in organic field-effect transistors

    Science.gov (United States)

    Sharma, A.; Mathijssen, S. G. J.; Cramer, T.; Kemerink, M.; de Leeuw, D. M.; Bobbert, P. A.

    2010-03-01

    Here we study the origin of the gate bias-stress effect in organic p-type transistors. Based on water-mediated exchange between holes in the semiconductor and protons in the gate dielectric, we predict anomalous current transients for a non-constant gate bias, while ensuring accumulation. When applying a strongly negative gate bias followed by a less negative bias a back-transfer of protons to holes and an increase of the current is expected. We verify this counterintuitive behavior experimentally and can quantitatively model the transients with the same parameters as used to describe the threshold voltage shift.

  14. High sensitive space electric field sensing based on micro fiber interferometer with field force driven gold nanofilm

    Science.gov (United States)

    Zhu, Tao; Zhou, Liming; Liu, Min; Zhang, Jingdong; Shi, Leilei

    2015-10-01

    The traditional electrical field sensing can be realized by utilizing electro-optic materials or liquid crystals, and has limitations of easy breakdown, free assembly and difficult measurement of low-frequency. Here, we propose a new method to realize safe measurement of spatial dynamic electric field by using a micro fiber interferometer integrated with gold nanofilm. The energy of the electric charge received through antenna forms the intrinsic electric field with two micro electrodes, one of which is the 120 nm gold film vibration beam micromachined by femtosecond lasers and integrated with the micro fiber. The change of the intrinsic electric field force due to the spatial electric field will cause the vibration of the film beam. By demodulating the output signal of the micro fiber interferometer, the electric field can be measured. We demonstrate the detectable frequency ranges from tens of Hz to tens of KHz, and the minimum electric field intensity is ~200 V/m at 1 KHz. Our electric field measurement technology combining optical fiber interference with gold nanostructures shows the advantages of security, high sensitivity, compact size, and multiplexed multi-point and remote detection.

  15. Nonlinear response of superconductors to alternating fields and currents

    Energy Technology Data Exchange (ETDEWEB)

    McDonald, Jason [Iowa State Univ., Ames, IA (United States)

    1997-10-08

    This report discusses the following topics on superconductivity: nonlinearities in hard superconductors such as surface impedance of a type II superconductimg half space and harmonic generation and intermodulation due to alternating transport currents; and nonlinearities in superconducting weak links such as harmonic generation by a long Josephson Junction in a superconducting slab.

  16. Convergence of Phase-Field Free Energy and Boundary Force for Molecular Solvation

    Science.gov (United States)

    Dai, Shibin; Li, Bo; Lu, Jianfeng

    2017-08-01

    We study a phase-field variational model for the solvation of charged molecules with an implicit solvent. The solvation free-energy functional of all phase fields consists of the surface energy, solute excluded volume and solute-solvent van der Waals dispersion energy, and electrostatic free energy. The surface energy is defined by the van der Waals-Cahn-Hilliard functional with squared gradient and a double-well potential. The electrostatic part of free energy is defined through the electrostatic potential governed by the Poisson-Boltzmann equation in which the dielectric coefficient is defined through the underlying phase field. We prove the continuity of the electrostatics—its potential, free energy, and dielectric boundary force—with respect to the perturbation of the dielectric boundary. We also prove the {Γ} -convergence of the phase-field free-energy functionals to their sharp-interface limit, and the equivalence of the convergence of total free energies to that of all individual parts of free energy. We finally prove the convergence of phase-field forces to their sharp-interface limit. Such forces are defined as the negative first variations of the free-energy functional; and arise from stress tensors. In particular, we obtain the force convergence for the van der Waals-Cahn-Hilliard functionals with minimal assumptions.

  17. Multi-scale analysis of the electromagnetic self-force in a weak gravitational field

    CERN Document Server

    Pound, Adam

    2007-01-01

    We examine the motion of a charged particle in a weak gravitational field. In addition to the Newtonian gravity exerted by a large central body, the particle is subjected to an electromagnetic self-force that contains both a conservative piece and a radiation-reaction piece. This toy problem shares many of the features of the strong-field gravitational self-force problem, and it is sufficiently simple that it can be solved exactly with numerical methods, and approximately with analytical methods. We submit the equations of motion to a multi-scale analysis, and we examine the roles of the conservative and radiation-reaction pieces of the self-force. We show that the radiation-reaction force drives secular changes in the orbit's semilatus rectum and eccentricity, while the conservative force drives a secular regression of the periapsis and affects the orbital time function; neglect of the conservative term can hence give rise to an important phasing error. We next examine what might be required in the formulati...

  18. Acoustics forces on a solid sphere in focused sound fields and their use for acoustical traps

    DEFF Research Database (Denmark)

    Cutanda Henriquez, Vicente; Juhl, Peter Møller; Kristensen, Søren H.

    2009-01-01

    It is known that stationary sound fields can be used to levitate small objects in air; this phenomenon has potential applications in containerless processing of materials. Recently the use of acoustic forces have been considered for the manipulation of small samples, which offers several advantages...... as the medium for the propagation of the acoustic waves. The objective of the work to be presented has been to study the extent to which it is possible to use focused sound fields for the manipulation of a rigid sphere in air. The possibility of developing acoustical tweezers has been the main motivation...... of the work. A theoretical investigation based on the boundary element method (BEM) is first described, where the acoustical forces on a rigid sphere are analyzed. It is assumed that the focused sound field is generated by means of a piezoelectric transducer with a shape of a section of a sphere, which...

  19. New respirator fit test panels representing the current U.S. civilian work force.

    Science.gov (United States)

    Zhuang, Ziqing; Bradtmiller, Bruce; Shaffer, Ronald E

    2007-09-01

    The fit test panels currently used for respirator research, design, and certification are 25-subject panels developed by Los Alamos National Laboratory (LANL) and are based on data from the 1967 and 1968 anthropometric surveys of U.S. Air Force personnel. Military data do not represent the great diversity in face size and shape seen in civilian populations. In addition, the demographics of the U.S. population have changed over the last 30 years. Thus, it is necessary to assess and refine the LANL fit test panels. This paper presents the development of new respirator fit test panels representative of current U.S. civilian workers based on an anthropometric survey of 3,997 respirator users conducted in 2003. One panel was developed using face length and face width (bivariate approach) and weighting subjects to match the age and race distribution of the U.S. population as determined from the 2000 census. Another panel was developed using the first two principal components obtained from a set of 10 facial dimensions (age and race adjusted). These 10 dimensions are associated with respirator fit and leakage and can predict the remaining face dimensions well. Respirators designed to fit these panels are expected to accommodate more than 95% of the current U.S. civilian workers. Both panels are more representative of the U.S. population than the existing LANL panel and may be appropriate for testing both half-masks and full-face piece respirators. Respirator manufacturers, standards development organizations, and government respirator certification bodies need to select the appropriate fit test panel for their particular needs. The bivariate panel is simpler to use than the principal component analysis (PCA) panel and is most similar to the LANL panel currently used. The inclusion of the eight additional facial measurements allows the PCA panel to provide better criteria for excluding extreme face sizes from being used. Because the boundaries of the two new panels are

  20. Extension of the GLYCAM06 Biomolecular Force Field to Lipids, Lipid Bilayers and Glycolipids.

    Science.gov (United States)

    Tessier, Matthew B; Demarco, Mari L; Yongye, Austin B; Woods, Robert J

    2008-01-01

    GLYCAM06 is a generalisable biomolecular force field that is extendible to diverse molecular classes in the spirit of a small-molecule force field. Here we report parameters for lipids, lipid bilayers and glycolipids for use with GLYCAM06. Only three lipid-specific atom types have been introduced, in keeping with the general philosophy of transferable parameter development. Bond stretching, angle bending, and torsional force constants were derived by fitting to quantum mechanical data for a collection of minimal molecular fragments and related small molecules. Partial atomic charges were computed by fitting to ensemble-averaged quantum-computed molecular electrostatic potentials.In addition to reproducing quantum mechanical internal rotational energies and experimental valence geometries for an array of small molecules, condensed-phase simulations employing the new parameters are shown to reproduce the bulk physical properties of a DMPC lipid bilayer. The new parameters allow for molecular dynamics simulations of complex systems containing lipids, lipid bilayers, glycolipids, and carbohydrates, using an internally consistent force field. By combining the AMBER parameters for proteins with the GLYCAM06 parameters, it is also possible to simulate protein-lipid complexes and proteins in biologically relevant membrane-like environments.

  1. Force between a magnetic tip and an inhomogeneous superconductor at zero field

    Energy Technology Data Exchange (ETDEWEB)

    Carneiro, Gilson, E-mail: gmc@if.ufrj.b [Instituto de Fisica, Universidade Federal do Rio de Janeiro, C.P. 68528, 21941-972, Rio de Janeiro-RJ (Brazil)

    2010-10-01

    The force exerted by a semi-infinite inhomogeneous superconductor with a planar interface to vacuum on a magnetic tip is studied theoretically in the absence of external magnetic fields. It is shown that the force has a contribution from inhomogeneities due to material defects with unique characteristics. Defects are taken into account in the London limit by allowing the mass parameter to vary spatially. The contribution from defects to the force is calculated analytically to first order in the deviation of the mass parameter from its constant value for the homogeneous superconductor, assuming that the tip is a point dipole perpendicular to the interface, and that it does not spontaneously create vortex matter. Random point defects and linear localized defects are considered phenomenologically. For each defect type the force dependence on the dipole position coordinates is obtained, and the force magnitudes are estimated numerically. The predictions for the dependence of the linear defect force on the dipole lateral position are found to agree qualitatively with experiment.

  2. Casimir force between two parallel semiconductor slabs: Magnetic field effects in the Voigt geometry

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Serrano, R.; Palomino-Ovando, M. [Facultad de Ciencias Fisico-Matematicas, Universidad Autonoma de Puebla, Puebla (Mexico); Martinez, G.; Hernandez, P.H.; Cocoletzi, Gregorio H. [Instituto de Fisica, Universidad Autonoma de Puebla, Puebla (Mexico)

    2009-06-15

    We investigate the Casimir force F between two parallel semiconductor slabs taking into account magnetoplasmon effects. For our calculations we consider an external magnetic field applied in the Voigt geometry. Studies are carried out using the formula of F, which is written in terms of the reflectivities of the incident electromagnetic (EM) waves onto the surfaces of the semiconductor slabs, in the vacuum gap between slabs. Results show that the Casimir force depends strongly on the slab thickness as well as on the magnetic-field strength (or equivalently on the cyclotron frequency). At a constant cyclotron frequency and for small slab thickness F/F{sub 0} (F{sub 0} is the ideal force) displays a dip at small separation distances L between slabs. F/F{sub 0} increases with L up to saturation as the slab thickness increases. The curve with the strongest value of F/F{sub 0} corresponds to the semi-infinite medium geometry. For a constant slab thickness and small cyclotron frequency, F/F{sub 0} as a function of L shows a monotonic increase as L increases, and eventually reaches saturation. At high cyclotron frequency F/F{sub 0} displays a dip. The curve of F/F{sub 0} with no applied external field corresponds to the one with the strongest Casimir force. Therefore, magnetoplasmon effects, with an applied magnetic field in the Voigt geometry may inhibit the Casimir force. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  3. Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites.

    Science.gov (United States)

    Rzepiela, Andrzej J; Louhivuori, Martti; Peter, Christine; Marrink, Siewert J

    2011-06-14

    Hybrid simulations, in which part of the system is represented at atomic resolution and the remaining part at a reduced, coarse-grained, level offer a powerful way to combine the accuracy associated with the atomistic force fields to the sampling speed obtained with coarse-grained (CG) potentials. In this work we introduce a straightforward scheme to perform hybrid simulations, making use of virtual sites to couple the two levels of resolution. With the help of these virtual sites interactions between molecules at different levels of resolution, i.e. between CG and atomistic molecules, are treated the same way as the pure CG-CG interactions. To test our method, we combine the Gromos atomistic force field with a number of coarse-grained potentials, obtained through several approaches that are designed to obtain CG potentials based on an existing atomistic model, namely iterative Boltzmann inversion, force matching, and a potential of mean force subtraction procedure (SB). We also explore the use of the MARTINI force field for the CG potential. A simple system, consisting of atomistic butane molecules dissolved in CG butane, is used to study the performance of our hybrid scheme. Based on the potentials of mean force for atomistic butane in CG solvent, and the properties of 1:1 mixtures of atomistic and CG butane which should exhibit ideal mixing behavior, we conclude that the MARTINI and SB potentials are particularly suited to be combined with the atomistic force field. The MARTINI potential is subsequently used to perform hybrid simulations of atomistic dialanine peptides in both CG butane and water. Compared to a fully atomistic description of the system, the hybrid description gives similar results provided that the dielectric screening of water is accounted for. Within the field of biomolecules, our method appears ideally suited to study e.g. protein-ligand binding, where the active site and ligand are modeled in atomistic detail and the rest of the protein

  4. Empirical studies of magnetosheath and tail field and current structure, and model comparisons. Ph.D. Thesis

    Energy Technology Data Exchange (ETDEWEB)

    Kaymaz, Z.

    1993-12-31

    In this dissertation, the authors present the observational results obtained with IMP-8 in the magnetosheath and magnetotail, and compare them with the results from the gas dynamic (GD) and global magnetohydrodynamic (MHD) models. Although the magnetotail has been investigated by many others, the magnetosheath is one of the least studied regions of space despite its importance in solar wind-magnetosphere coupling. In this study, by utilizing a large magnetometer data set obtained simultaneously from IMP-8 and ISEE-3, the authors construct average magnetic field vector maps of the magnetosheath and tail in the cross-sectional plane. They determine how this average structure is influenced by the IMF, the Earth`s dipole tilt angle, and geomagnetic activity. For equatorial IMF`s, the magnetosheath field drapes asymmetrically around the magnetosphere causing a rotation of the field draping pattern, the tail current sheet twists, and plasma sheet field lines cease to show north-south symmetry. The magnetic field structure for north/south IMF`s is also shown to exhibit different properties including irregularities in the sheath (for southward) and placement of the dipolar and flaring regions in the tail. An IMF related perturbation field is observed in the tail which is strongest on the plasma sheet dawn and dusk sides for equatorial IMF, and on the flanks for north-south IMF. The Earth`s dipole tilt with respect to the geomagnetic equator affects the magnetotail current structure by causing its displacement from the geomagnetic equator. The authors examine the structure of the current sheet shape and location extensively using 16-years of IMP-8 magnetic field data. They show how geomagnetic activity affects this displacement. Many other field and current properties of the tail structure are also investigated such as the spatial distribution of the current density vectors and the (J x B) forces.

  5. Direct current force sensing device based on compressive spring, permanent magnet, and coil-wound magnetostrictive/piezoelectric laminate.

    Science.gov (United States)

    Leung, Chung Ming; Or, Siu Wing; Ho, S L

    2013-12-01

    A force sensing device capable of sensing dc (or static) compressive forces is developed based on a NAS106N stainless steel compressive spring, a sintered NdFeB permanent magnet, and a coil-wound Tb(0.3)Dy(0.7)Fe(1.92)/Pb(Zr, Ti)O3 magnetostrictive∕piezoelectric laminate. The dc compressive force sensing in the device is evaluated theoretically and experimentally and is found to originate from a unique force-induced, position-dependent, current-driven dc magnetoelectric effect. The sensitivity of the device can be increased by increasing the spring constant of the compressive spring, the size of the permanent magnet, and/or the driving current for the coil-wound laminate. Devices of low-force (20 N) and high-force (200 N) types, showing high output voltages of 262 and 128 mV peak, respectively, are demonstrated at a low driving current of 100 mA peak by using different combinations of compressive spring and permanent magnet.

  6. Mean field approaches for $\\Xi^-$ hypernuclei and current experimental data

    CERN Document Server

    Sun, T T; Sagawa, H; Schulze, H -J; Meng, J

    2016-01-01

    Motivated by the recently observed hypernucleus (Kiso event) $^{15}_{\\Xi}$C ($^{14}$N$+\\Xi^-$), we identify the state of this system theoretically within the framework of the relativistic-mean-field and Skyrme-Hartree-Fock models. The $\\Xi N$ interactions are constructed to reproduce the two possibly observed $\\Xi^-$ removal energies, $4.38\\pm 0.25$ MeV or $1.11\\pm 0.25$ MeV. The present result is preferable to be $^{14}{\\rm N}({\\rm g.s.})+\\Xi^-(1p)$, corresponding to the latter value.

  7. Design of a superconducting insert to obtain a high and quasi-uniform magnetic force field

    Energy Technology Data Exchange (ETDEWEB)

    Leveque, Jean [GREEN, University of Nancy BP 239, 54506 Vandoeuvre (France); Netter, Denis [GREEN, University of Nancy BP 239, 54506 Vandoeuvre (France); Quettier, Lionel [DAPNIA, CEA Saclay (France); Mailfert, Alain [INPL, 2 av de la foret de Haye, 54516 Vandoeuvre (France)

    2005-10-01

    In this paper, we study the magnetic force generated by the combination of a solenoid and a superconducting ring insert. We have focused our study on the uniformity of the magnetic force. We use a genetic algorithm to determine the optimal shape of the superconducting ring. We are able to obtain uniformity of 0.5% variance. We also study the influence of several factors on uniformity, such as the critical current of the coil, the ring, and the size of the working area.

  8. Electrochemical cells: linking fields and currents with products and reactants

    Science.gov (United States)

    Hutchison, Douglas

    2016-11-01

    The interplay between the electromagnetism and chemistry within an electrochemical cell (a ‘battery’) is modelled in such a way so as to describe both open and closed circuit conditions. It is found that a classical field theory coupled with a generic model of the chemistry can consistently explain the behaviour of the cell and reproduce standard results. But this model also reveals an interesting interplay between time scales (field and chemical) that leads to a capacitive impedance within the cell. The assumption that the stasis associated with the emf results from the inability of ions to overcome the potential barriers near each electrode is abandoned. Rather, the equilibrium is viewed as dynamic and results from a balance between forward and reverse chemical reactions. Ions are able borrow enough energy to overcome the barriers as predicted by quantum theory to fuel the forward reactions. The probability of transmission (i.e. ‘tunnelling’) is calculated using a method based on the energy-time uncertainty principle.

  9. Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Trondheim (Norway)

    2015-12-31

    A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities.

  10. On the Shape of Force-Free Field Lines in the Solar Corona

    KAUST Repository

    Prior, C.

    2012-02-02

    This paper studies the shape parameters of looped field lines in a linear force-free magnetic field. Loop structures with a sufficient amount of kinking are generally seen to form S or inverse S (Z) shapes in the corona (as viewed in projection). For a single field line, we can ask how much the field line is kinked (as measured by the writhe), and how much neighbouring flux twists about the line (as measured by the twist number). The magnetic helicity of a flux element surrounding the field line can be decomposed into these two quantities. We find that the twist helicity contribution dominates the writhe helicity contribution, for field lines of significant aspect ratio, even when their structure is highly kinked. These calculations shed light on some popular assumptions of the field. First, we show that the writhe of field lines of significant aspect ratio (the apex height divided by the footpoint width) can sometimes be of opposite sign to the helicity. Secondly, we demonstrate the possibility of field line structures which could be interpreted as Z-shaped, but which have a helicity value sign expected of an S-shaped structure. These results suggest that caution should be exercised in using two-dimensional images to draw conclusions on the helicity value of field lines and flux tubes. © 2012 Springer Science+Business Media B.V.

  11. International human rights law aspects of forced migrations, evictions and displacement: current issues and challenges

    OpenAIRE

    Scholten, Andrew

    2016-01-01

    The aim of this paper is an analysis of the categories of evictions, forced migrations and internal displacement in the context of international human rights law. Forced migrations and selected categories of internal displacement are important issues of international human rights law and international humanitarian law for more than forty years. The UDHR, adopted in 1948, does not contain any provisions related to forced human mobility and internal displacement. Despite this fact ...

  12. Zinc oxide nanorod field effect transistor for long-time cellular force measurement.

    Science.gov (United States)

    Zong, Xianli; Zhu, Rong

    2017-03-08

    Mechanical forces generated by cells are known to influence a vast range of cellular functions ranging from receptor signaling and transcription to differentiation and proliferation. We report a novel measurement approach using zinc oxide nanorods as a peeping transducer to monitor dynamic mechanical behavior of cellular traction on surrounding substrate. We develop a ZnO nanorod field effect transistor (FET) as an ultrasensitive force sensor to realize long-time, unstained, and in-situ detection of cell cycle phases, including attachment, spread, and mitosis. Excellent biocompatibility and ultra-sensitivity of the biomechanical measurement is ensured by coating a parylene film on the FET sensor as a concealment, which provides complete electronic isolation between the sensor and cell. With unique features of ultra-sensitivity, label-free, easy handling, and good biocompatibility, the force sensor allows feasible for tracking cellular dynamics in physiological contexts and understanding their contribution to biological processes.

  13. A coarse-grain force field for RDX: Density dependent and energy conserving

    Science.gov (United States)

    Moore, Joshua D.; Barnes, Brian C.; Izvekov, Sergei; Lísal, Martin; Sellers, Michael S.; Taylor, DeCarlos E.; Brennan, John K.

    2016-03-01

    We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.

  14. Spatial information recognizing of ocean eddies based on virtual force field and its application

    Institute of Scientific and Technical Information of China (English)

    LI Ce; DU Yunyan; SU Fenzhen; YANG Xiaomei; XU Jun

    2007-01-01

    A new approach to detecting ocean eddies automatically from remote sensing imageries based on the ocean eddy's eigen-pattern in remote sensing imagery and "force field-based shape extracting method" is proposed. First, the analysis on extracting eddies' edges from remote sensing imagery using conventional edge detection arithmetic operators is performed and returns digitized vector edge data as a result. Second, attraction forces and fusion forces between edge curves were analyzed and calculated based on the vector eddy edges. Thirdly, the virtual significant spatial patterns of eddy were detected automatically using iterative repetition followed by optimized rule. Finally, the spatial form auto-detection of different types of ocean eddies was done using satellite images.The study verified that this is an effective way to identify and detect the ocean eddy with a complex form.

  15. Current Status Of Velocity Field Surveys: A Consistency Check

    CERN Document Server

    Sarkar, D; Watkins, R; Sarkar, Devdeep; Feldman, Hume A.

    2006-01-01

    We present a statistical analysis comparing the bulk--flow measurements for six recent peculiar velocity surveys, namely, ENEAR, SFI, RFGC, SBF and the Mark III singles and group catalogs. We study whether the bulk--flow estimates are consistent with each other and construct the full three dimensional bulk--flow vectors. The method we discuss could be used to test the consistency of all velocity field surveys. We show that although these surveys differ in their geometry and measurement errors, their bulk flow vectors are expected to be highly correlated and in fact show impressive agreement in all cases. Our results suggest that even though the surveys we study target galaxies of different morphology and use different distance measures, they all reliably reflect the same underlying large-scale flow.

  16. Non-invasively measured cardiac magnetic field maps improve the estimation of the current distribution

    OpenAIRE

    Kosch, Olaf; Steinhoff, Uwe; Trahms, Lutz; Trontelj, Zvonko; Jazbinšek, Vojko

    2015-01-01

    Comprehensive body surface potential mapping (BSPM) and magnetic field mapping (MFM) measurements have been carried out in order to improve the estimation of the current distribution generated by the human heart. Electric and magnetic fields and also the planar gradient of the magnetic field during the QRS complex were imaged as a time series of field maps. A model of the current distribution should explain the features of both BSPM and MFM. Simulated maps generated by a single dipole or a st...

  17. Hall current effects in mean-field dynamo theory

    CERN Document Server

    Lingam, Manasvi

    2016-01-01

    The role of the Hall term on large scale dynamo action is investigated by means of the First Order Smoothing Approximation. It is shown that the standard $\\alpha$ coefficient is altered, and is zero when a specific double Beltrami state is attained, in contrast to the Alfv\\'enic state for MHD dynamos. The $\\beta$ coefficient is no longer positive definite, and thereby enables dynamo action even if $\\alpha$-quenching were to operate. The similarities and differences with the (magnetic) shear-current effect are pointed out, and a mechanism that may be potentially responsible for $\\beta < 0$ is advanced. The results are compared against previous studies, and their astrophysical relevance is also highlighted.

  18. Behavior of magnetic field and eddy current in a magnetostriction based bi-layered composite

    Directory of Open Access Journals (Sweden)

    Kewei Zhang

    2016-12-01

    Full Text Available In this paper, we presented a theoretical method for studying the behavior of magnetic field intensity and eddy current inside a magnetostriction based bi-layered composite. Firstly, the mathematical model for the electromagnetic field in the composite was established. Then, the governing equation for determining the magnetic field intensity and eddy current was solved. Furthermore, the effect of the composite’s conductivity on the magnetic field intensity and eddy current were discussed. Lastly, by comparing with the well known R.L. Stoll’s equation, the magnetic field intensity calculated based on our equation showed a less than 0.5% error.

  19. Behavior of magnetic field and eddy current in a magnetostriction based bi-layered composite

    Science.gov (United States)

    Zhang, Kewei; Zhang, Kehao; Liu, Huifeng; Li, Junlin

    2016-12-01

    In this paper, we presented a theoretical method for studying the behavior of magnetic field intensity and eddy current inside a magnetostriction based bi-layered composite. Firstly, the mathematical model for the electromagnetic field in the composite was established. Then, the governing equation for determining the magnetic field intensity and eddy current was solved. Furthermore, the effect of the composite's conductivity on the magnetic field intensity and eddy current were discussed. Lastly, by comparing with the well known R.L. Stoll's equation, the magnetic field intensity calculated based on our equation showed a less than 0.5% error.

  20. Statistical field theory with constraints: Application to critical Casimir forces in the canonical ensemble.

    Science.gov (United States)

    Gross, Markus; Gambassi, Andrea; Dietrich, S

    2017-08-01

    The effect of imposing a constraint on a fluctuating scalar order parameter field in a system of finite volume is studied within statistical field theory. The canonical ensemble, corresponding to a fixed total integrated order parameter (e.g., the total number of particles), is obtained as a special case of the theory. A perturbative expansion is developed which allows one to systematically determine the constraint-induced finite-volume corrections to the free energy and to correlation functions. In particular, we focus on the Landau-Ginzburg model in a film geometry (i.e., in a rectangular parallelepiped with a small aspect ratio) with periodic, Dirichlet, or Neumann boundary conditions in the transverse direction and periodic boundary conditions in the remaining, lateral directions. Within the expansion in terms of ε=4-d, where d is the spatial dimension of the bulk, the finite-size contribution to the free energy of the confined system and the associated critical Casimir force are calculated to leading order in ε and are compared to the corresponding expressions for an unconstrained (grand canonical) system. The constraint restricts the fluctuations within the system and it accordingly modifies the residual finite-size free energy. The resulting critical Casimir force is shown to depend on whether it is defined by assuming a fixed transverse area or a fixed total volume. In the former case, the constraint is typically found to significantly enhance the attractive character of the force as compared to the grand canonical case. In contrast to the grand canonical Casimir force, which, for supercritical temperatures, vanishes in the limit of thick films, in the canonical case with fixed transverse area the critical Casimir force attains for thick films a negative value for all boundary conditions studied here. Typically, the dependence of the critical Casimir force both on the temperaturelike and on the fieldlike scaling variables is different in the two ensembles.

  1. A Novel Approach for Deriving Force Field Torsion Angle Parameters Accounting for Conformation-Dependent Solvation Effects.

    Science.gov (United States)

    Zgarbová, Marie; Luque, F Javier; Šponer, Jiří; Otyepka, Michal; Jurečka, Petr

    2012-09-11

    A procedure for deriving force field torsion parameters including certain previously neglected solvation effects is suggested. In contrast to the conventional in vacuo approaches, the dihedral parameters are obtained from the difference between the quantum-mechanical self-consistent reaction field and Poisson-Boltzmann continuum solvation models. An analysis of the solvation contributions shows that two major effects neglected when torsion parameters are derived in vacuo are (i) conformation-dependent solute polarization and (ii) solvation of conformation-dependent charge distribution. Using the glycosidic torsion as an example, we demonstrate that the corresponding correction for the torsion potential is substantial and important. Our approach avoids double counting of solvation effects and provides parameters that may be used in combination with any of the widely used nonpolarizable discrete solvent models, such as TIPnP or SPC/E, or with continuum solvent models. Differences between our model and the previously suggested solvation models are discussed. Improvements were demonstrated for the latest AMBER RNA χOL3 parameters derived with inclusion of solvent effects in a previous publication (Zgarbova et al. J. Chem. Theory Comput.2011, 7, 2886). The described procedure may help to provide consistently better force field parameters than the currently used parametrization approaches.

  2. Analysis of the forces acting on the saltating particles in the coupled wind-sand-electricity fields

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Based on the theoretical model describing the saltation of sand particles in the coupled wind-sand- electricity fields, the numerical simulations of the forces acting on saltating particles, such as the aerodynamic drag force, Magnus effect, Saffman force and electrostatic force, are analyzed in com- parison to the gravity force of the particles in the steady windblown sand movement. Furthermore, the laws of the above forces vary with the friction velocity, the diameter of the sand particle, the initial an- gular velocity and the lift-off velocity are discussed.

  3. Analysis of the forces acting on the saltating particles in the coupled wind-sand-electricity fields

    Institute of Scientific and Technical Information of China (English)

    WU JianJun; YAN GuangHu

    2009-01-01

    Based on the theoretical model describing the saltation of sand particles in the coupled wind-sand-electricity fields, the numerical simulations of the forces acting on saltating particles, such as the aerodynamic drag force, Magnus effect, Saffman force and electrostatic force, are analyzed in com-parison to the gravity force of the particles in the steady windblown sand movement. Furthermore, the laws of the above forces vary with the friction velocity, the diameter of the sand particle, the initial an-gular velocity and the lift-off velocity are discussed.

  4. Eddy current heating of irregularly shaped plates by slow ramped fields

    Energy Technology Data Exchange (ETDEWEB)

    Dresner, L.

    1979-09-01

    Eddy current heating of thin conducting plates of various shapes by a perpendicular field is studied, assuming that the magnetic field created by the eddy currents is negligible in comparison with the external field. The method is to introduce the stream function of the eddy currents, which is shown to satisfy Poisson's equation, and then employ a pair of complementary variational principles (i.e., a minimum principle and a maximum principle), the extrema of which equal the eddy current heating. Two such complementary principles give not only an estimate of the eddy current heating, but a bound on the error of the estimate as well.

  5. A Basic Experiment on Two-Dimensional Force of HTSC-Bulk in DC Magnetic-Field

    OpenAIRE

    吉田, 欣二郎; 松田, 茂雄; 松本, 洋和

    2000-01-01

    High temperature superconducting (HTSC) bulk can levitate stably on a track which consists of permanent magnets of the same polarity. This is because HTSC-bulk has a pinning force which keeps from vertical displacement due to the weight. We have proposed a new LSM theory which is based on an idea of considering the pinning force as synchronizing force in using armature travelling-magnetic-field instead of permanent magnets. However, the lift force enough to levitate the vehicle on the ground ...

  6. A method to study precision grip control in viscoelastic force fields using a robotic gripper.

    Science.gov (United States)

    Lambercy, Olivier; Metzger, Jean-Claude; Santello, Marco; Gassert, Roger

    2015-01-01

    Instrumented objects and multipurpose haptic displays have commonly been used to investigate sensorimotor control of grasping and manipulation. A major limitation of these devices, however, is the extent to which the experimenter can vary the interaction dynamics to fully probe sensorimotor control mechanisms. We propose a novel method to study precision grip control using a grounded robotic gripper with two moving, mechanically coupled finger pads instrumented with force sensors. The device is capable of stably rendering virtual mechanical properties with a wide dynamic range of achievable impedances. Eight viscoelastic force fields with different combinations of stiffness and damping parameters were implemented, and tested on eight healthy subjects performing 30 consecutive repetitions of a grasp, hold, and release task with time and position constraints. Rates of thumb and finger force were found to be highly correlated (r>0.9) during grasping, revealing that, despite the mechanical coupling of the two finger pads, subjects performed grasping movements in a physiological fashion. Subjects quickly adapted to the virtual dynamics (within seven trials), but, depending on the presented force field condition, used different control strategies to correctly perform the task. The proof of principle presented in this paper underscores the potential of such a one-degree-of-freedom robotic gripper to study neural control of grasping, and to provide novel insights on sensorimotor control mechanisms.

  7. Probing three-dimensional surface force fields with atomic resolution: Measurement strategies, limitations, and artifact reduction

    Directory of Open Access Journals (Sweden)

    Mehmet Z. Baykara

    2012-09-01

    Full Text Available Noncontact atomic force microscopy (NC-AFM is being increasingly used to measure the interaction force between an atomically sharp probe tip and surfaces of interest, as a function of the three spatial dimensions, with picometer and piconewton accuracy. Since the results of such measurements may be affected by piezo nonlinearities, thermal and electronic drift, tip asymmetries, and elastic deformation of the tip apex, these effects need to be considered during image interpretation.In this paper, we analyze their impact on the acquired data, compare different methods to record atomic-resolution surface force fields, and determine the approaches that suffer the least from the associated artifacts. The related discussion underscores the idea that since force fields recorded by using NC-AFM always reflect the properties of both the sample and the probe tip, efforts to reduce unwanted effects of the tip on recorded data are indispensable for the extraction of detailed information about the atomic-scale properties of the surface.

  8. Automation of the CHARMM General Force Field (CGenFF) II: Assignment of bonded parameters and partial atomic charges

    Science.gov (United States)

    Vanommeslaeghe, K.; Raman, E. Prabhu; MacKerell, A. D.

    2012-01-01

    Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters and partial atomic charges is required. In the present article, algorithms for the assignment of parameters and charges for the CHARMM General Force Field (CGenFF) are presented. These algorithms rely on the existing parameters and charges that were determined as part of the parametrization of the force field. Bonded parameters are assigned based on the similarity between the atom types that define said parameters, while charges are determined using an extended bond-charge increment scheme. Charge increments were optimized to reproduce the charges on model compounds that were part of the parametrization of the force field. A “penalty score” is returned for every bonded parameter and charge, allowing the user to quickly and conveniently assess the quality of the force field representation of different parts of the compound of interest. Case studies are presented to clarify the functioning of the algorithms and the significance of their output data. PMID:23145473

  9. Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites.

    NARCIS (Netherlands)

    Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T.J.H.; Denayer, J.F.M.; Martens, J.A.; Maesen, T.L.M.

    2004-01-01

    We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. This force field successfully reproduces experimental adsorption properties of n-alkanes over a wide range of sodium cation densities,

  10. Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites.

    NARCIS (Netherlands)

    Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T.J.H.; Denayer, J.F.M.; Martens, J.A.; Maesen, T.L.M.

    2004-01-01

    We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. This force field successfully reproduces experimental adsorption properties of n-alkanes over a wide range of sodium cation densities, temperat

  11. Strong IMF By-Related Plasma Convection in the Ionosphere and Cusp Field-Aligned Currents Under Northward IMF Conditions

    Science.gov (United States)

    Le, G.; Lu, G.; Strangeway, R. J.; Pfaff, R. F., Jr.; Vondrak, Richard R. (Technical Monitor)

    2001-01-01

    We present in this paper an investigation of IMF-By related plasma convection and cusp field-aligned currents using FAST data and AMIE model during a prolonged interval with large positive IMF By and northward Bz conditions (By/Bz much greater than 1). Using the FAST single trajectory observations to validate the global convection patterns at key times and key locations, we have demonstrated that the AMIE procedure provides a reasonably good description of plasma circulations in the ionosphere during this interval. Our results show that the plasma convection in the ionosphere is consistent with the anti-parallel merging model. When the IMF has a strongly positive By component under northward conditions, we find that the global plasma convection forms two cells oriented nearly along the Sun-earth line in the ionosphere. In the northern hemisphere, the dayside cell has clockwise convection mainly circulating within the polar cap on open field lines. A second cell with counterclockwise convection is located in the nightside circulating across the polar cap boundary, The observed two-cell convection pattern appears to be driven by the reconnection along the anti-parallel merging lines poleward of the cusp extending toward the dusk side when IMF By/Bz much greater than 1. The magnetic tension force on the newly reconnected field lines drives the plasma to move from dusk to dawn in the polar cusp region near the polar cap boundary. The field-aligned currents in the cusp region flow downward into the ionosphere. The return field-aligned currents extend into the polar cap in the center of the dayside convection cell. The field-aligned currents are closed through the Peterson currents in the ionosphere, which flow poleward from the polar cap boundary along the electric field direction.

  12. Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields

    CERN Document Server

    Rudzinski, Joseph F

    2016-01-01

    The parametrization of coarse-grained (CG) simulation models for molecular systems often aims at reproducing static properties alone. The reduced molecular friction of the CG representation usually results in faster, albeit inconsistent, dynamics. In this work, we rely on Markov state models to simultaneously characterize the static and kinetic properties of two CG peptide force fields---one top-down and one bottom-up. Instead of a rigorous evolution of CG dynamics (e.g., using a generalized Langevin equation), we attempt to improve the description of kinetics by simply altering the existing CG models, which employ standard Langevin dynamics. By varying masses and relevant force-field parameters, we can improve the timescale separation of the slow kinetic processes, achieve a more consistent ratio of mean-first-passage times between metastable states, and refine the relative free-energies between these states. Importantly, we show that the incorporation of kinetic information into a structure-based parametriz...

  13. CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field.

    Science.gov (United States)

    Qi, Yifei; Ingólfsson, Helgi I; Cheng, Xi; Lee, Jumin; Marrink, Siewert J; Im, Wonpil

    2015-09-08

    Coarse-grained simulations are widely used to study large biological systems. Nonetheless, building such simulation systems becomes nontrivial, especially when membranes with various lipid types are involved. Taking advantage of the frameworks in all-atom CHARMM-GUI modules, we have developed CHARMM-GUI Martini Maker for building solution, micelle, bilayer, and vesicle systems as well as systems with randomly distributed lipids using the Martini force field. Martini Maker supports 82 lipid types and different flavors of the Martini force field, including polar and nonpolar Martini, Dry Martini, and ElNeDyn (an elastic network model for proteins). The qualities of the systems generated by Martini Maker are validated by simulations of various examples involving proteins and lipids. We expect Martini Maker to be a useful tool for modeling large, complicated biomolecular systems in a user-friendly way.

  14. Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

    DEFF Research Database (Denmark)

    Voroshylova, I. V.; Chaban, V. V.

    2014-01-01

    Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)......Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis......(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cationanion interactions in the liquid phase. Once these interactions are described accurately, all experimentally determined transport properties can be reproduced. We prove...

  15. The force-field derivation and application of explosive/additive interfaces

    Science.gov (United States)

    Long, Yao; Chen, Jun

    2016-10-01

    The inter-molecular force-field across RDX/(paraffin, fluoropolymer) interfaces are derived from first-principles calculated energies under the GGA+vdW functional. Based on the force-field, the polycrystal structures of mixture explosives are obtained, and a set of thermodynamic properties are calculated, including the elastic constants, thermal expansion coefficient, heat capacity, isothermal curve and the Hugoniot curve. The results are in good agreement with the available experiments, and provide a reasonable prediction about the properties of plastic bonded explosives. We find that the thermal expansion coefficient of a multi-component explosive is not only determined by the properties of the components, but is also affected by the thermal stress at the explosive/additive interfaces.

  16. An All-Atom Force Field for Tertiary Structure Prediction of Helical Proteins

    Science.gov (United States)

    Herges, T.; Wenzel, W.

    2004-01-01

    We have developed an all-atom free-energy force field (PFF01) for protein tertiary structure prediction. PFF01 is based on physical interactions and was parameterized using experimental structures of a family of proteins believed to span a wide variety of possible folds. It contains empirical, although sequence-independent terms for hydrogen bonding. Its solvent-accessible surface area solvent model was first fit to transfer energies of small peptides. The parameters of the solvent model were then further optimized to stabilize the native structure of a single protein, the autonomously folding villin headpiece, against competing low-energy decoys. Here we validate the force field for five nonhomologous helical proteins with 20–60 amino acids. For each protein, decoys with 2–3 Å backbone root mean-square deviation and correct experimental Cβ–Cβ distance constraints emerge as those with the lowest energy. PMID:15507688

  17. Simulations of room temperature ionic liquids: From polarizable to coarse-grained force fields

    CERN Document Server

    Salanne, Mathieu

    2015-01-01

    Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations have therefore been essential in our understanding of these systems. Depending on the target property and on the necessity to account for fine details of the molecular structure of the ions, a large range of simulation techniques are available. Here I focus on classical molecular dynamics, in which the level of complexity of the simulation, and therefore the computational cost, mostly depends on the force field. Depending on the representation of the ions, these are either classified as all-atom or coarse-grained. In addition, all-atom force fields may account for polarization effects if necessary. The most widely used methods for RTILs are described together with their main achievements and limitations.

  18. On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.

    Science.gov (United States)

    Antila, Hanne S; Salonen, Emppu

    2015-04-15

    The Thole induced point dipole model is combined with three different point charge fitting methods, Merz-Kollman (MK), charges from electrostatic potentials using a grid (CHELPG), and restrained electrostatic potential (RESP), and two multipole algorithms, distributed multipole analysis (DMA) and Gaussian multipole model (GMM), which can be used to describe the electrostatic potential (ESP) around molecules in molecular mechanics force fields. This is done to study how the different methods perform when intramolecular polarizability contributions are self-consistently removed from the fitting done in the force field parametrization. It is demonstrated that the polarizable versions of the partial charge models provide a good compromise between accuracy and computational efficiency in describing the ESP of small organic molecules undergoing conformational changes. For the point charge models, the inclusion of polarizability reduced the the average root mean square error of ESP over the test set by 4-10%.

  19. Empirical corrections to the Amber RNA force field with Target Metadynamics

    CERN Document Server

    Gil-Ley, Alejandro; Bussi, Giovanni

    2016-01-01

    The computational study of conformational transitions in nucleic acids still faces many challenges. For example, in the case of single stranded RNA tetranucleotides, agreement between simulations and experiments is not satisfactory due to inaccuracies in the force fields commonly used in molecular dynamics simulations. We here use experimental data collected from high-resolution X-ray structures to attempt an improvement of the latest version of the AMBER force field. A modified metadynamics algorithm is used to calculate correcting potentials designed to enforce experimental distributions of backbone torsion angles. Replica-exchange simulations of tetranucleotides including these correcting potentials show significantly better agreement with independent solution experiments for the oligonucleotides containing pyrimidine bases. Although the proposed corrections do not seem to be portable to generic RNA systems, the simulations revealed the importance of the alpha and beta backbone angles on the modulation of ...

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

    Science.gov (United States)

    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

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

    Science.gov (United States)

    Bristow, Jessica K; Tiana, Davide; Walsh, Aron

    2014-10-14

    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.

  2. Magnetic Field Due to a Finite Length Current-Carrying Wire Using the Concept of Displacement Current

    Science.gov (United States)

    Buschauer, Robert

    2014-01-01

    In undergraduate E&M courses the magnetic field due to a finite length, current-carrying wire can be calculated using the Biot-Savart law. However, to the author's knowledge, no textbook presents the calculation of this field using the Ampere-Maxwell law: ?B [multiplied by] dl = µ[subscript 0] (I + e[subscript 0] dF/dt) [multiplied by] 1

  3. A novel hybrid FEM-BEM method for 3D eddy current field calculation using current density J

    Institute of Scientific and Technical Information of China (English)

    LIU; Zhizhen(刘志珍); WANG; Yanzhang(王衍章); JIA; Zhiping(贾智平); SUN; Yingming(孙英明)

    2003-01-01

    This paper introduces a novel hybrid FEM-BEM method for calculating 3D eddy current field. In the eddy current region, the eddy current density J is solved by the finite element method (FEM) which is discretized by brick finite element mesh, while in the eddy current free region, the magnetic field intensity H is solved by the boundary element method (BEM) which is discretized by rectangular boundary element mesh. Under the boundary conditions, an algebraic equation group is obtained that only includes J by eliminating H. This method has many advantages over traditional ones, such as fewer variables, more convenient coupling between the FEM and the BEM and wider application to multiply-connected regions. The calculated values of two models are in good agreement with experimental results. This shows the validity of our method.

  4. Female Labour Force Participation in Developing Countries: A Critique of Current Definitions and Data Collection Methods.

    Science.gov (United States)

    Anker, Richard

    1983-01-01

    This article discusses the difficulties involved in obtaining accurate labor force data for Third World women, from the point of view of interviewers, respondents, and labor statisticians or economists. Suggestions are then made regarding alternative definitions of the labor force and survey questionnaire structures in order to overcome some of…

  5. Rolling Force and Rolling Moment in Spline Cold Rolling Using Slip-line Field Method

    Institute of Scientific and Technical Information of China (English)

    ZHANG Dawei; LI Yongtang; FU Jianhua; ZHENG Quangang

    2009-01-01

    Rolling force and rolling moment are prime process parameter of external spline cold rolling. However, the precise theoretical formulae of rolling force and rolling moment are still very fewer, and the determination of them depends on experience. In the present study, the mathematical models of rolling force and rolling moment are established based on stress field theory of slip-line. And the isotropic hardening is used to improve the yield criterion. Based on MATLAB program language environment, calculation program is developed according to mathematical models established. The rolling force and rolling moment could be predicted quickly via the calculation program, and then the reliability of the models is validated by FEM. Within the range of module of spline m=0.5-1.5 mm, pressure angle of reference circle α=30.0°-45.0°, and number of spline teeth Z=19-54, the rolling force and rolling moment in rolling process (finishing rolling is excluded) are researched by means of virtualizing orthogonal experiment design. The results of the present study indicate that:the influences of module and number of spline teeth on the maximum rolling force and rolling moment in the process are remarkable;in the case of pressure angle of reference circle is little, module of spline is great, and number of spline teeth is little, the peak value of rolling force in rolling process may appear in the midst of the process;the peak value of rolling moment in rolling process appears in the midst of the process, and then oscillator weaken to a stable value. The results of the present study may provide guidelines for the determination of power of the motor and the design of hydraulic system of special machine, and provide basis for the farther researches on the precise forming process of external spline cold rolling.

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

    Science.gov (United States)

    Limacher, Eric; Morton, Chris; Wood, David

    2016-11-01

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

  7. Inverse problem of pulsed eddy current field of ferromagnetic plates

    Science.gov (United States)

    Chen, Xing-Le; Lei, Yin-Zhao

    2015-03-01

    To determine the wall thickness, conductivity and permeability of a ferromagnetic plate, an inverse problem is established with measured values and calculated values of time-domain induced voltage in pulsed eddy current testing on the plate. From time-domain analytical expressions of the partial derivatives of induced voltage with respect to parameters, it is deduced that the partial derivatives are approximately linearly dependent. Then the constraints of these parameters are obtained by solving a partial linear differential equation. It is indicated that only the product of conductivity and wall thickness, and the product of relative permeability and wall thickness can be determined accurately through the inverse problem with time-domain induced voltage. In the practical testing, supposing the conductivity of the ferromagnetic plate under test is a fixed value, and then the relative variation of wall thickness between two testing points can be calculated via the ratio of the corresponding inversion results of the product of conductivity and wall thickness. Finally, this method for wall thickness measurement is verified by the experiment results of a carbon steel plate. Project supported by the National Defense Basic Technology Research Program of China (Grant No. Z132013T001).

  8. Flow Field of Metallic Fluid Acted by Electromagnetic and Centrifugal Force

    Institute of Scientific and Technical Information of China (English)

    QIU Yi-qing; LUO Zong-an; JIA Guang-lin; LIU Xiang-hua; WANG Guo-dong

    2004-01-01

    According to the principle of electromagnetism and hydrodynamics, a mathematical model of flow field for metallic fluid acted by electromagnetic and centrifugal forces was established. The calculation results showed that the relative velocity between metallic fluid layers rises and the absolute rotational velocity of metallic fluid falls with the increase of magnetic induction intensity. The increase of centrifugal revolution hardly affects the relative velocity between metallic fluid layers, but can enhance the absolute rotational velocity of metallic fluid.

  9. Reply to ``Comment on Conservative Force Fields in Nonextensive Kinetic Theory"

    OpenAIRE

    Lima, J. A. S.; Bezerra, J. R.; Silva, R.

    2003-01-01

    It is shown that the comment by Costa and Meneses [1] did not point any technical or conceptual flaw in our paper titled ``Conservative Force Fields in Nonextensive Kinetic Theory" (Physica A 316, 289 (2002)). In particular, the application of the nonextensive distribution to the historical problem of the unbounded isothermal atmosphere under constant gravity is theoretically correct. It should be stressed that our solution is somewhat connected with a similar solution to a problem appearing ...

  10. Solvation structure and dynamics of Ni{sup 2+}(aq) from a polarizable force field

    Energy Technology Data Exchange (ETDEWEB)

    Mareš, Jiří, E-mail: jiri.mares@oulu.fi; Vaara, Juha

    2014-10-31

    Highlights: • We parameterize the Ni{sup 2+} ion within the AMOEBA polarizable forcefield. • Besides vdW parameters, we fit also polarizability, Thole damping and charge. • We use an empirical adjustment to account for the transition into condensed phase. • Very good structural and dynamical properties of Ni{sup 2+}(aq) are demonstrated. - Abstract: An aqueous solution of Ni{sup 2+} has often been used as a prototypic transition-metal system for experimental and theoretical studies in nuclear and electron-spin magnetic resonance (NMR and ESR). Molecular dynamics (MD) simulation of Ni{sup 2+}(aq) has been a part of many of these studies. As a transition metal complex, its MD simulation is particularly difficult using common force fields. In this work, we parameterize the Ni{sup 2+} ion for a simulation of the aqueous solution within the modern polarizable force field AMOEBA. We show that a successful parameterization is possible for this specific case when releasing the physical interpretation of the electrostatic and polarization parameters of the force field. In doing so, particularly the Thole damping parameter and also the ion charge and polarizability were used as fitting parameters. The resulting parameterizations give in a MD simulation good structural and dynamical properties of the [Ni(H{sub 2}O){sub 6}]{sup 2+} complex, along with the expected excellent performance of AMOEBA for the water solvent. The presented parameterization is appropriate for high-accuracy simulations of both structural and dynamic properties of Ni{sup 2+}(aq). This work documents possible approaches of parameterization of a transition metal within the AMOEBA force field.

  11. Plastic changes in hand proprioception following force-field motor learning.

    Science.gov (United States)

    Goble, Daniel J; Anguera, Joaquin A

    2010-09-01

    Motor neurophysiologists are placing greater emphasis on sensory feedback processing than ever before. In line with this shift, a recent article by Ostry and colleagues provided timely new evidence that force-field motor learning influences not only motor output, but also proprioceptive sense. In this Neuro Forum, the merits and limitations of Ostry and colleagues are explored in the context of recent work on proprioceptive function, including several recent studies from this journal.

  12. Effects of Anodal Transcranial Direct Current Stimulation on Visually Guided Learning of Grip Force Control

    Directory of Open Access Journals (Sweden)

    Tamas Minarik

    2015-03-01

    Full Text Available Anodal transcranial Direct Current Stimulation (tDCS has been shown to be an effective non-invasive brain stimulation method for improving cognitive and motor functioning in patients with neurological deficits. tDCS over motor cortex (M1, for instance, facilitates motor learning in stroke patients. However, the literature on anodal tDCS effects on motor learning in healthy participants is inconclusive, and the effects of tDCS on visuo-motor integration are not well understood. In the present study we examined whether tDCS over the contralateral motor cortex enhances learning of grip-force output in a visually guided feedback task in young and neurologically healthy volunteers. Twenty minutes of 1 mA anodal tDCS were applied over the primary motor cortex (M1 contralateral to the dominant (right hand, during the first half of a 40 min power-grip task. This task required the control of a visual signal by modulating the strength of the power-grip for six seconds per trial. Each participant completed a two-session sham-controlled crossover protocol. The stimulation conditions were counterbalanced across participants and the sessions were one week apart. Performance measures comprised time-on-target and target-deviation, and were calculated for the periods of stimulation (or sham and during the afterphase respectively. Statistical analyses revealed significant performance improvements over the stimulation and the afterphase, but this learning effect was not modulated by tDCS condition. This suggests that the form of visuomotor learning taking place in the present task was not sensitive to neurostimulation. These null effects, together with similar reports for other types of motor tasks, lead to the proposition that tDCS facilitation of motor learning might be restricted to cases or situations where the motor system is challenged, such as motor deficits, advanced age, or very high task demand.

  13. Potential Magnetic Field around a Helical Flux-rope Current Structure in the Solar Corona

    CERN Document Server

    Petrie, G J D

    2007-01-01

    We consider the potential magnetic field associated with a helical electric line current flow, idealizing the near-potential coronal field within which a highly localized twisted current structure is embedded. It is found that this field has a significant axial component off the helical magnetic axis where there is no current flow, such that the flux winds around the axis. The helical line current field, in including the effects of flux rope writhe, is therefore more topologically complex than straight line and ring current fields sometimes used in solar flux rope models. The axial flux in magnetic fields around confined current structures may be affected by the writhe of these current structures such that the field twists preferentially with the same handedness as the writhe. This property of fields around confined current structures with writhe may be relevant to classes of coronal magnetic flux rope, including structures observed to have sigmoidal forms in soft X-rays and prominence magnetic fields. For ex...

  14. How to optimize nonlinear force-free coronal magnetic field extrapolations from SDO/HMI vector magnetograms?

    CERN Document Server

    Wiegelmann, T; Inhester, B; Tadesse, T; Sun, X; Hoeksema, J T

    2012-01-01

    The SDO/HMI instruments provide photospheric vector magnetograms with a high spatial and temporal resolution. Our intention is to model the coronal magnetic field above active regions with the help of a nonlinear force-free extrapolation code. Our code is based on an optimization principle and has been tested extensively with semi-analytic and numeric equilibria and been applied before to vector magnetograms from Hinode and ground based observations. Recently we implemented a new version which takes measurement errors in photospheric vector magnetograms into account. Photospheric field measurements are often due to measurement errors and finite nonmagnetic forces inconsistent as a boundary for a force-free field in the corona. In order to deal with these uncertainties, we developed two improvements: 1.) Preprocessing of the surface measurements in order to make them compatible with a force-free field 2.) The new code keeps a balance between the force-free constraint and deviation from the photospheric field m...

  15. Baryonic forces and hyperons in nuclear matter from SU(3) chiral effective field theory

    Energy Technology Data Exchange (ETDEWEB)

    Petschauer, Stefan Karl

    2016-02-12

    In this work the baryon-baryon interaction is studied at next-to-leading order in SU(3) chiral effective field theory and applied to hyperon-nucleon scattering. The properties of hyperons in isospin-symmetric as well as asymmetric nuclear matter are calculated within the Bruecker-Hartree-Fock formalism. Moreover, the leading three-baryon interaction is derived and its low-energy constants are estimated from decuplet intermediate states. We conclude, that chiral effective field theory is a well-suited tool to describe the baryonic forces.

  16. A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

    Directory of Open Access Journals (Sweden)

    Giuliano Malloci

    2015-08-01

    Full Text Available We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors. For each compound, we provide the General Amber Force Field parameters for the major species at physiological pH, together with an analysis of properties of interest as extracted from µs-long molecular dynamics simulations in explicit water solution. The properties include number and population of structural clusters, molecular flexibility, hydrophobic and hydrophilic molecular surfaces, the statistics of intraand inter-molecular H-bonds, as well as structural and dynamical properties of solvent molecules within first and second solvation shells. In addition, the database contains several key molecular parameters, such as energy of the frontier molecular orbitals, vibrational properties, rotational constants, atomic partial charges and electric dipole moment, computed by Density Functional Theory. The present database (to our knowledge the first extensive one including dynamical properties is part of a wider project aiming to build-up a database containing structural, physico-chemical and dynamical properties of medicinal compounds using different force-field parameters with increasing level of complexity and reliability. The database is freely accessible at http://www.dsf.unica.it/translocation/db/.

  17. Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

    Science.gov (United States)

    He, Xibing; Lopes, Pedro E M; Mackerell, Alexander D

    2013-10-01

    A polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator is presented. The model is optimized with an emphasis on the transferability of the developed parameters among molecules of different sizes in this series and on the condensed-phase properties validated against experimental data. The importance of the explicit treatment of electronic polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra- and intermolecular hydrogen bonds. Compared to the CHARMM additive force field, improved treatment of the electrostatic interactions avoids overestimation of the gas-phase dipole moments resulting in significant improvement in the treatment of the conformational energies and leads to the correct balance of intra- and intermolecular hydrogen bonding of glycerol as evidenced by calculated heat of vaporization being in excellent agreement with experiment. Computed condensed phase data, including crystal lattice parameters and volumes and densities of aqueous solutions are in better agreement with experimental data as compared to the corresponding additive model. Such improvements are anticipated to significantly improve the treatment of polymers in general, including biological macromolecules.

  18. Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

    Science.gov (United States)

    Künzel, Daniela; Markert, Thomas; Gross, Axel; Benoit, David M

    2009-10-21

    Host-guest networks formed by ordered organic layers are promising candidates for applications in molecular storage and quantum computing. We have studied 2-dimensionally ordered surface template structures of bis(terpyridine)-derived molecules (BTPs) on graphite using force field and DFT methods and compared the results to recent experimental observations. In order to determine the force field best suited for surface calculations, bond lengths and angles, torsional potentials, adsorption and stacking energies of smaller aromatic molecules were calculated with different force fields (Compass, UFF, Dreiding and CVFF). Density functional perturbation theory calculations were used to study the intermolecular interactions between 3,3'-BTP molecules. Structural properties, adsorption energies and rotational barriers of the 3,3'-BTP surface structure and its host-guest systems with phthalocyanine (PcH(2)) or excess 3,3'-BTP as guest molecules have been addressed. In addition, STM images of oligopyridine and phthalocyanine molecules were simulated based on periodic and local density functional theory calculations.

  19. Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field.

    Science.gov (United States)

    Bradshaw, Richard T; Essex, Jonathan W

    2016-08-09

    Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed-point-charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard but showed substantially worse results than those using the fixed-point-charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 data set, we evaluate the cumulative effects of a series of incremental improvements in parametrization protocol, including both solute and solvent model changes. Ultimately, the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein-ligand binding studies.

  20. Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.

    Science.gov (United States)

    Becker, Tim M; Heinen, Jurn; Dubbeldam, David; Lin, Li-Chiang; Vlugt, Thijs J H

    2017-03-02

    The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential. Here, we quantitatively highlight the importance of polarization by comparing the proposed polarizable force field to orbital interaction energies from DFT calculations. Adsorption isotherms and heats of adsorption are computed for CO2, CH4, and their mixtures in M-MOF-74 with all 10 metal ions. The results are compared to experimental data, and to previous simulation results using nonpolarizable force fields derived from quantum mechanics. To the best of our knowledge, the developed polarizable force field is the only one so far trying to cover such a large set of possible metal ions. For the majority of metal ions, our simulations are in good agreement with experiments, demonstrating the effectiveness of our polarizable potential and the transferability of the adopted approach.