Consistent force fields for saccharides

DEFF Research Database (Denmark)

Rasmussen, Kjeld

1999-01-01

Consistent force fields for carbohydrates were hitherto developed by extensive optimization ofpotential energy function parameters on experimental data and on ab initio results. A wide range of experimental data is used: internal structures obtained from gas phase electron diffraction and from x......-anomeric effects are accounted for without addition of specific terms. The work is done in the framework of the Consistent Force Field which originatedin Israel and was further developed in Denmark. The actual methods and strategies employed havebeen described previously. Extensive testing of the force field...

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.

Non-uniform current distribution in a force-cooled superconductor under changing magnetic field

International Nuclear Information System (INIS)

Koizumi, Norikiyo

2000-02-01

Strands in a large current force-cooled superconductor, referred to a CICC (cable-in-conduit conductor) hereafter, are coated with formvar (insulated layer) or chrome plating (high resistive layer) to reduce coupling current loss due to magnetic field variation. The author first carried out an experiment of the large superconducting coil consisting of such CICCs for demonstration of their applicability to a large superconducting coil. These CICCs exhibited instability, i.e. the normal zone propagation with thermal runaway (quench), at 1/20 and 1/5 of the expected conductor critical currents, respectively. The author constructed the database of this instability and studies its reason through experimental and theoretical investigations and then finds such instability is caused as a result of non-uniform current distribution in the conductor. Joule heating loss at electrical connections at the ends of the conductor should be small. Therefore, the strands in the CICC are electrically connected from each other with low resistance there. Circulation current is induced in the loop composed of the strands electrically connected at the ends of the conductor if its leakage magnetic flux is not completely vanished. The non-uniform current distribution is caused as a result of superimposition of the circulation and transport currents. The strand carrying large current becomes the normal state when it reaches or approaches to its critical current. Thus, the strands are twisted in order to vanish the leakage magnetic flux. The instability due to the current imbalance was not observed in the middle-scale coil (an element coil, such as a single double-pancake, of a large superconducting coil) consisting of the conductor in which the formvar-coated strands were twisted as above-mentioned. Consequently, it was believed that the leakage magnetic flux could be vanished by the normal twisting. However, the magnetic field increases in a large coil as a result of piling element coils

Mean-field Ohm's law and coaxial helicity injection in force-free plasmas

International Nuclear Information System (INIS)

Weening, R. H.

2011-01-01

A theoretical analysis of steady-state coaxial helicity injection (CHI) in force-free plasmas is presented using a parallel mean-field Ohm's law that includes resistivity η and hyper-resistivity Λ terms. Using Boozer coordinates, a partial differential equation is derived for the time evolution of the mean-field poloidal magnetic flux, or magnetic Hamiltonian function, from the parallel mean-field Ohm's law. A general expression is obtained from the mean-field theory for the efficiency of CHI current drive in force-free plasmas. Inductances of internal energy, magnetic helicity, and poloidal magnetic flux are used to characterize axisymmetric plasma equilibria that have a model current profile. Using the model current profile, a method is suggested to determine the level of magnetohydrodynamic activity at the magnetic axis and the consequent deviation from the completely relaxed Taylor state. The mean-field Ohm's law model suggests that steady-state CHI can be viewed most simply as a boundary layer problem.

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......, and validate the final force field, Alternatives to force field derivation are discussed briefly....

Current-induced forces: a simple derivation

International Nuclear Information System (INIS)

Todorov, Tchavdar N; Dundas, Daniel; Lü, Jing-Tao; Brandbyge, Mads; Hedegård, Per

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 aims at combining methodology with an emphasis on the underlying physics through examples. We discuss and compare two forces present only under current—the non-conservative electron wind force and a Lorentz-like velocity-dependent force. It is shown that in metallic nanowires both display significant features at the wire surface, making it a candidate for the nucleation of current-driven structural transformations and failure. Finally we discuss the problem of force noise and the limitations of Ehrenfest dynamics. (paper)

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.

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

International Nuclear Information System (INIS)

Sorin Zaharia; Cheng, C.Z.

2002-01-01

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 (gradient) 2 P = (gradient) · (J x B) in the equatorial plane, and 1-D profiles on the Sun-Earth axis by integrating (gradient)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

Near field plasmon and force microscopy

NARCIS (Netherlands)

de Hollander, R.B.G.; van Hulst, N.F.; Kooyman, R.P.H.

1995-01-01

A scanning plasmon near field optical microscope (SPNM) is presented which combines a conventional far field surface plasmon microscope with a stand-alone atomic force microscope (AFM). Near field plasmon and force images are recorded simultaneously both with a lateral resolution limited by the

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.

Ehrenfest force in inhomogeneous magnetic field

International Nuclear Information System (INIS)

Sisakyan, A.N.; Shevchenko, O.Yu.; Samojlov, V.N.

2000-01-01

The Ehrenfest force in an inhomogeneous magnetic field is calculated. It is shown that there exist such (very rare) topologically nontrivial physical situations when the Gauss theorem in its classic formulation fails and, as a consequence, apart from the usual Lorentz force an additional, purely imaginary force acts on the charged particle. This force arises only in inhomogeneous magnetic fields of special configurations, has a purely quantum origin, and disappears in the classical limit

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

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.

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...

Magnetic force microscopy method and apparatus to detect and image currents in integrated circuits

Science.gov (United States)

Campbell, Ann. N.; Anderson, Richard E.; Cole, Jr., Edward I.

1995-01-01

A magnetic force microscopy method and improved magnetic tip for detecting and quantifying internal magnetic fields resulting from current of integrated circuits. Detection of the current is used for failure analysis, design verification, and model validation. The interaction of the current on the integrated chip with a magnetic field can be detected using a cantilevered magnetic tip. Enhanced sensitivity for both ac and dc current and voltage detection is achieved with voltage by an ac coupling or a heterodyne technique. The techniques can be used to extract information from analog circuits.

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.

Post-tensioning tendon force loss detection using low power pulsed eddy current measurement

Science.gov (United States)

Kim, Ji-Min; Lee, Jun; Sohn, Hoon

2018-04-01

In the field of bridge engineering, pre-fabrication of a bridge member and its construction in site have been issued and studied, which achieves improved quality and rapid construction. For integration of those pre-fabricated segments into a structural member (i.e., a concrete slab, girder and pier), post-tensioning (PT) technique is adopted utilizing a high-strength steel tendon, and an effective investigation of the remaining PT tendon force is essential to assure an overall structural integrity. This study proposes a pulsed eddy current based tendon force loss detection system. A compact eddy current sensor is designed to be installed on the surface of an anchor holding a steel PT tendon. The intensity of the induced eddy current varies with PT tendon force alteration due to the magnetostriction effect of a ferromagnetic material. The advantages of the proposed system are as follows: (1) low power consumption, (2) rapid inspection, and (3) simple installation. Its performance was validated experimentally in a full-scale lab test of a 3.3-m long, 15.2-mm diameter mono-tendon that was tensioned using a universal testing machine. Tendon force was controlled from 20 to 180 kN with 20 kN interval, and eddy current responses were measured and analyzed at each force condition. The proposed damage index and the amount of force loss of PT tendon were monotonically related, and an excessive loss as much as 30 % of an initially-introduced tendon force was successfully predicted.

On the absorbing force of magnetic fields acting on magnetic particle under magnetic particle examination

International Nuclear Information System (INIS)

Maeda, N.

1988-01-01

During the magnetic particle examination, magnetic particles near defects are deposited by an absorbing force of magnetic fields acting on the magnetic particles. Therefore, a quantitative determination of this absorbing force is a theoretical and experimental basis for solving various problems associated with magnetic particle examinations. The absorbing force is formulated based on a magnetic dipole model, and a measuring method of the absorbing force using magnetic fields formed around linear current is proposed. Measurements according to this method produced appropriate results, verifying the validation of the concept and the measuring method

Near field plasmon and force microscopy

OpenAIRE

de Hollander, R.B.G.; van Hulst, N.F.; Kooyman, R.P.H.

1995-01-01

A scanning plasmon near field optical microscope (SPNM) is presented which combines a conventional far field surface plasmon microscope with a stand-alone atomic force microscope (AFM). Near field plasmon and force images are recorded simultaneously both with a lateral resolution limited by the probe size to about 20 nm. At variance to previous work, utilizing a scanning tunneling microscope (STM) with a metallic tip, a dielectric silicon-nitride tip is used in contact mode. This arrangement ...

Protein-Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven "Force Field" for Biomolecular Interactions.

Science.gov (United States)

Verdonk, Marcel L; Ludlow, R Frederick; Giangreco, Ilenia; Rathi, Prakash Chandra

2016-07-28

The Protein Data Bank (PDB) contains a wealth of data on nonbonded biomolecular interactions. If this information could be distilled down to nonbonded interaction potentials, these would have some key advantages over standard force fields. However, there are some important outstanding issues to address in order to do this successfully. This paper introduces the protein-ligand informatics "force field", PLIff, which begins to address these key challenges ( https://bitbucket.org/AstexUK/pli ). As a result of their knowledge-based nature, the next-generation nonbonded potentials that make up PLIff automatically capture a wide range of interaction types, including special interactions that are often poorly described by standard force fields. We illustrate how PLIff may be used in structure-based design applications, including interaction fields, fragment mapping, and protein-ligand docking. PLIff performs at least as well as state-of-the art scoring functions in terms of pose predictions and ranking compounds in a virtual screening context.

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. Copyright © 2015 the American Physiological Society.

Nuclear Forces from Effective Field Theory

International Nuclear Information System (INIS)

Krebs, H.

2011-01-01

Chiral effective field theory allows for a systematic and model-independent derivation of the forces between nucleons in harmony with the symmetries of the quantum chromodynamics. After a brief review on the current status in the development of the chiral nuclear forces I will focus on the role of the Δ-resonance contributions in the nuclear dynamics.We find improvement in the convergence of the chiral expansion of the nuclear forces if we explicitly take into account the Δ-resonance degrees of freedom. The overall results for two-nucleon forces with and without explicit Δ-resonance degrees of freedom are remarkably similar. We discussed the long- and shorter-range N 3 LO contributions to chiral three-nucleon forces. No additional free parameters appear at this order. There are five different topology classes which contribute to the forces. Three of them describe long-range contributions which constitute the first systematic corrections to the leading 2π exchange that appear at N 2 LO. Another two contributions are of a shorter range and include, additionally to an exchange of pions, also one short-range contact interaction and all corresponding 1/m corrections. The requirement of renormalizability leads to unique expressions for N 3 LO contributions to the three-nucleon force (except for 1/m-corrections). We presented the complete N 2 LO analysis of the nuclear forces with explicit Δ-isobar degrees of freedom. Although the overall results in the isospin-conserving case are very similar in the Δ-less and Δ-full theories, we found a much better convergence in all peripheral partial waves once Δ-resonance is explicitly taken into account. The leading CSB contributions to nuclear forces are proportional to nucleon- and Δ-mass splittings. There appear strong cancellations between the two contributions which at leading order yield weaker V III potentials. This effect is, however, entirely compensated at subleading order such that the results in the theories

Harmonic force field for nitro compounds.

Science.gov (United States)

Bellido, Edson P; Seminario, Jorge M

2012-06-01

Molecular simulations leading to sensors for the detection of explosive compounds require force field parameters that can reproduce the mechanical and vibrational properties of energetic materials. We developed precise harmonic force fields for alanine polypeptides and glycine oligopeptides using the FUERZA procedure that uses the Hessian tensor (obtained from ab initio calculations) to calculate precise parameters. In this work, we used the same procedure to calculate generalized force field parameters of several nitro compounds. We found a linear relationship between force constant and bond distance. The average angle in the nitro compounds was 116°, excluding the 90° angle of the carbon atoms in the octanitrocubane. The calculated parameters permitted the accurate molecular modeling of nitro compounds containing many functional groups. Results were acceptable when compared with others obtained using methods that are specific for one type of molecule, and much better than others obtained using methods that are too general (these ignore the chemical effects of surrounding atoms on the bonding and therefore the bond strength, which affects the mechanical and vibrational properties of the whole molecule).

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.

Spin force and the generation of sustained spin current in time-dependent Rashba and Dresselhaus systems

International Nuclear Information System (INIS)

Ho, Cong Son; Tan, Seng Ghee; Jalil, Mansoor B. A.

2014-01-01

The generation of spin current and spin polarization in a two-dimensional electron gas structure is studied in the presence of Dresselhaus and Rashba spin-orbit couplings (SOC), the strength of the latter being modulated in time by an ac gate voltage. By means of the non-Abelian gauge field approach, we established the relation between the Lorentz spin force and the spin current in the SOC system, and showed that the longitudinal component of the spin force induces a transverse spin current. For a constant (time-invariant) Rashba system, we recover the universal spin Hall conductivity of e/(8π) , derived previously via the Berry phase and semi-classical methods. In the case of a time-dependent SOC system, the spin current is sustained even under strong impurity scattering. We evaluated the ac spin current generated by a time-modulated Rashba SOC in the absence of any dc electric field. The magnitude of the spin current reaches a maximum when the modulation frequency matches the Larmor frequency of the electrons

Calculation of the electromagnetic forces on the ASDEX upgrade vacuum vessel on disruption of the plasma current

International Nuclear Information System (INIS)

Preis, H.

1986-01-01

This study investigates the magnetic field diffusion through the vacuum vessel of the ASDEX Upgrade tokamak that occurs on sudden disruption of the plasma current. Eddy currents are thereby produced in the vessel wall. Their time behaviour and distribution are determined. Furthermore, the vessel is permeated by various magnetic fields which, together with the eddy currents, exert magnetic forces in the vessel wall. These are also calculated. These numerical analyses are performed for two of the modes of operation envisaged for ASDEX Upgrade: the so-called limiter and single-null magnetic field configurations. (orig.)

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

Induced forces in the gravitational field

International Nuclear Information System (INIS)

Voracek, P.

1979-01-01

In this paper the expression for the magnitude of the so-called induced force, acting on a mass particle, is deduced. The origin of this force is causally connected to the increase of the rest mass of the particle in the gravitational field. (orig.)

Controlling Casimir force via coherent driving field

Science.gov (United States)

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

2016-04-01

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

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. © 2015 Wiley Periodicals, Inc.

Evaluating amber force fields using computed NMR chemical shifts.

Science.gov (United States)

Koes, David R; Vries, John K

2017-10-01

NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie these simulations. Imperfections in force fields generate flawed atomic coordinates. Chemical shifts obtained from flawed coordinates have errors that can be traced back to these imperfections. We use this approach to evaluate a series of AMBER force fields that have been refined over the course of two decades (ff94, ff96, ff99SB, ff14SB, ff14ipq, and ff15ipq). For each force field a series of MD simulations are carried out for eight model proteins. The calculated chemical shifts for the 1 H, 15 N, and 13 C a atoms are compared with experimental values. Initial evaluations are based on root mean squared (RMS) errors at the protein level. These results are further refined based on secondary structure and the types of atoms involved in nonbonded interactions. The best chemical shift for identifying force field differences is the shift associated with peptide protons. Examination of the model proteins on a residue by residue basis reveals that force field performance is highly dependent on residue position. Examination of the time course of nonbonded interactions at these sites provides explanations for chemical shift differences at the atomic coordinate level. Results show that the newer ff14ipq and ff15ipq force fields developed with the implicitly polarized charge method perform better than the older force fields. © 2017 Wiley Periodicals, Inc.

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

Science.gov (United States)

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

2012-02-14

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

Force fields of charged particles in micro-nanofluidic preconcentration systems

Science.gov (United States)

Gong, Lingyan; Ouyang, Wei; Li, Zirui; Han, Jongyoon

2017-12-01

Electrokinetic concentration devices based on the ion concentration polarization (ICP) phenomenon have drawn much attention due to their simple setup, high enrichment factor, and easy integration with many subsequent processes, such as separation, reaction, and extraction etc. Despite significant progress in the experimental research, fundamental understanding and detailed modeling of the preconcentration systems is still lacking. The mechanism of the electrokinetic trapping of charged particles is currently limited to the force balance analysis between the electric force and fluid drag force in an over-simplified one-dimensional (1D) model, which misses many signatures of the actual system. This letter studies the particle trapping phenomena that are not explainable in the 1D model through the calculation of the two-dimensional (2D) force fields. The trapping of charged particles is shown to significantly distort the electric field and fluid flow pattern, which in turn leads to the different trapping behaviors of particles of different sizes. The mechanisms behind the protrusions and instability of the focused band, which are important factors determining overall preconcentration efficiency, are revealed through analyzing the rotating fluxes of particles in the vicinity of the ion-selective membrane. The differences in the enrichment factors of differently sized particles are understood through the interplay between the electric force and convective fluid flow. These results provide insights into the electrokinetic concentration effect, which could facilitate the design and optimization of ICP-based preconcentration systems.

Scalar meson field and many-body forces. Chapter 23

International Nuclear Information System (INIS)

Nyman, E.M.

1979-01-01

In applications of field theory to the theory of the nuclear forces, one has frequently assumed that there is a scalar meson. It will then be responsible for most of the medium-range attraction between the nucleons. According to current ideas, however, it is possible to account for the medium-range attraction without an elementary sigma meson. This approach requires a careful treatment of the exchange of interacting pairs of π mesons, such as to include those ππ interactions which are responsible for the formation and decay of the sigma meson. Recently, the scalar field in the nuclear many-body problem has begun to receive more attention. There are two reasons for this change of philosophy. One reason is the discovery of neutron stars. In neutron stars, the nucleon number density can be much higher than in nuclei. One therefore wants to derive the equation of state from a relativistic many-body theory. This forces one to deal explicitly with a set of mesons, such that in the non-relativistic limit one recovers the one-boson-exchange potential. (Auth.)

Force fields for silicas and aluminophosphates based on ab initio calculations

NARCIS (Netherlands)

Beest, van B.W.H.; Kramer, G.J.; Santen, van R.A.

1990-01-01

Authors address the problem of finding interat. force fields for silicas from ab initio calcns. on small clusters. The force field cannot be detd. from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, authors derive a force

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

Current-voltage characteristics of a superconducting slab under a superimposed small AC magnetic field

International Nuclear Information System (INIS)

Matsushita, Teruo; Yamafuji, Kaoru; Sakamoto, Nobuyoshi.

1977-01-01

In case of applying superconductors to electric machinery or high intensity field magnets for fusion reactors, the superconductors are generally expected to be sensible to small field fluctuation besides DC magnetic field. The behavior of superconductors in DC magnetic field superimposed with small AC magnetic field has been investigated often experimentally, and the result has been obtained that the critical current at which DC flow voltage begins to appear extremely decreased or disappeared. Some theoretical investigations have been carried out on this phenomenon so far, however, their application has been limited to the region where frequency is sufficiently low or which is close to the critical magnetic field. Purpose of this report is to deal with the phenomenon in more unified way by analyzing the behavior of magnetic flux lines in a superconductor under a superimposed small AC field using the criticalstate model including viscous force. In order to solve the fundamental equation in this report, first the solution has been obtained in the quasi-static state neglecting viscous force, then about the cases that current density J is not more than Jc and J is larger than Jc, concerning the deviation from the quasi-static limit by employing successive approximation. Current-voltage characteristics have been determined by utilizing the above results. This method seems to be most promising at present except the case of extremely high frequency. (Wakatsuki, Y.)

Effects of lorentz force on flow fields of free burning arc and wall stabilized non-transferred arc

International Nuclear Information System (INIS)

Peng Yi; Huang Heji; Pan Wenxia

2013-01-01

The flow fields of two typical DC plasma arcs, namely the transferred free burning arc and the non-transferred arc were simulated by solving hydrodynamic equations and electromagnetic equations. The effects of the Lorentz force on the characteristics of the flow fields of these two typical DC plasma arcs were estimated. Results show that in the case of the free burning arc, the Lorentz force due to the current self-induced magnetic field has significant impact on the flow fields, as the self-induced magnetic compression is the main arc constraint mechanism. However, in the case of the non-transferred arc generated in a torch with long and narrow inter-electrode inserts and an abruptly expanded anode, the Lorentz force has limited impact on the flow fields of the plasma especially at the downstream of the inter-electrode inserts, compared with the strong wall constraints and relatively high aerodynamic force. This is because the ratio of the electromagnetic force to the aerodynamic force is only about 0.01 in this region. When the main consideration is outlet parameters of the wall stabilized non-transferred DC arc plasma generator, in order to improve the efficiency of the numerical simulation program, the Lorentz force could be neglected in the non-transferred arc in some cases. (authors)

Preface: Special Topic: From Quantum Mechanics to Force Fields

Science.gov (United States)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

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

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).

Force-field compensation in a manual tracking task.

Directory of Open Access Journals (Sweden)

Valentina Squeri

2010-06-01

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.

Vector field statistical analysis of kinematic and force trajectories.

Science.gov (United States)

Pataky, Todd C; Robinson, Mark A; Vanrenterghem, Jos

2013-09-27

When investigating the dynamics of three-dimensional multi-body biomechanical systems it is often difficult to derive spatiotemporally directed predictions regarding experimentally induced effects. A paradigm of 'non-directed' hypothesis testing has emerged in the literature as a result. Non-directed analyses typically consist of ad hoc scalar extraction, an approach which substantially simplifies the original, highly multivariate datasets (many time points, many vector components). This paper describes a commensurately multivariate method as an alternative to scalar extraction. The method, called 'statistical parametric mapping' (SPM), uses random field theory to objectively identify field regions which co-vary significantly with the experimental design. We compared SPM to scalar extraction by re-analyzing three publicly available datasets: 3D knee kinematics, a ten-muscle force system, and 3D ground reaction forces. Scalar extraction was found to bias the analyses of all three datasets by failing to consider sufficient portions of the dataset, and/or by failing to consider covariance amongst vector components. SPM overcame both problems by conducting hypothesis testing at the (massively multivariate) vector trajectory level, with random field corrections simultaneously accounting for temporal correlation and vector covariance. While SPM has been widely demonstrated to be effective for analyzing 3D scalar fields, the current results are the first to demonstrate its effectiveness for 1D vector field analysis. It was concluded that SPM offers a generalized, statistically comprehensive solution to scalar extraction's over-simplification of vector trajectories, thereby making it useful for objectively guiding analyses of complex biomechanical systems. © 2013 Published by Elsevier Ltd. All rights reserved.

Hydrodynamically enforced entropic current of Brownian particles with a transverse gravitational force

Science.gov (United States)

Li, Feng-guo; Ai, Bao-quan

2014-04-01

Transport of overdamped Brownian particles in a periodic hydrodynamical channel is investigated in the presence of an asymmetric unbiased force, a transverse gravitational force, and a pressure-driven flow. With the help of the generalized Fick-Jacobs approach, we obtain an analytical expression for the directed current and the generalized potential of mean force. It is found that, when the transverse gravitational force is larger than a certain value, the current is suppressed. Moreover, when the temporal asymmetry parameter of the unbiased force is negative, the current is always negative. However, when the temporal asymmetry parameter is positive, the transverse gravitational force and the pressure drop not only determine the direction of the current but also affect its amplitude. In particular, the competition between the asymmetric unbiased force and the pressure drop can result in multiple current reversals.

Hydrodynamically enforced entropic current of Brownian particles with a transverse gravitational force

International Nuclear Information System (INIS)

Li, Feng-guo; Ai, Bao-quan

2014-01-01

Transport of overdamped Brownian particles in a periodic hydrodynamical channel is investigated in the presence of an asymmetric unbiased force, a transverse gravitational force, and a pressure-driven flow. With the help of the generalized Fick–Jacobs approach, we obtain an analytical expression for the directed current and the generalized potential of mean force. It is found that, when the transverse gravitational force is larger than a certain value, the current is suppressed. Moreover, when the temporal asymmetry parameter of the unbiased force is negative, the current is always negative. However, when the temporal asymmetry parameter is positive, the transverse gravitational force and the pressure drop not only determine the direction of the current but also affect its amplitude. In particular, the competition between the asymmetric unbiased force and the pressure drop can result in multiple current reversals. (paper)

Lienard-Wiechert field as covariant dynamics of electric lines of force

International Nuclear Information System (INIS)

Arutyunyan, S.G.

1989-01-01

The Lienard-Wiechert field of an arbitrarily moving charge is presented as a system of Lorentz-covariant moving electric lines of force. It is shown that the 4-vector describing these lines is written as a sum of the 4-vector of the charge and the isotropic 4-vector directed to the observation point. The motion of this 4-vector is described by the equation coinciding with the equation of motion for magnetic moment in external fields provided that the intrinsic magnetic moment is zero. By the system of lines that corresponds to the complete equation of magnetic moment in external fields the electromagnetic field is restored. It turned out that the spatial magnetic current proportional to the isotropic 4-vector directed to the observation point corresponds to this field. 8 refs

Nanophotonic force microscopy: characterizing particle-surface interactions using near-field photonics.

Science.gov (United States)

Schein, Perry; Kang, Pilgyu; O'Dell, Dakota; Erickson, David

2015-02-11

Direct measurements of particle-surface interactions are important for characterizing the stability and behavior of colloidal and nanoparticle suspensions. Current techniques are limited in their ability to measure pico-Newton scale interaction forces on submicrometer particles due to signal detection limits and thermal noise. Here we present a new technique for making measurements in this regime, which we refer to as nanophotonic force microscopy. Using a photonic crystal resonator, we generate a strongly localized region of exponentially decaying, near-field light that allows us to confine small particles close to a surface. From the statistical distribution of the light intensity scattered by the particle we are able to map out the potential well of the trap and directly quantify the repulsive force between the nanoparticle and the surface. As shown in this Letter, our technique is not limited by thermal noise, and therefore, we are able to resolve interaction forces smaller than 1 pN on dielectric particles as small as 100 nm in diameter.

Electrodynamic forces and plasma conductivity inside the current sheet

International Nuclear Information System (INIS)

Bogdanov, S.Yu.; Frank, A.G.; Markov, V.S.

1985-01-01

The process of accumulation and explosive release of magnetic energy was studied in a current sheet of plasma of a high-current linear discharge. The distribution of current density and of electrodynamic forces were measured and the time evolution of these quantities was determined. The evolution of the plasma conductivity was also obtained. The measured and calculated electrodynamic forces may explain the plasma acceleration up to the velocities about 3x10 4 m/s only near the sheet edges. (D.Gy.)

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.

Software Process Improvement Using Force Field Analysis ...

African Journals Online (AJOL)

An improvement plan is then drawn and implemented. This paper studied the state of Nigerian software development organizations based on selected attributes. Force field analysis is used to partition the factors obtained into driving and restraining forces. An attempt was made to improve the software development process ...

Force-free magnetic fields - The magneto-frictional method

Science.gov (United States)

Yang, W. H.; Sturrock, P. A.; Antiochos, S. K.

1986-01-01

The problem under discussion is that of calculating magnetic field configurations in which the Lorentz force j x B is everywhere zero, subject to specified boundary conditions. We choose to represent the magnetic field in terms of Clebsch variables in the form B = grad alpha x grad beta. These variables are constant on any field line so that each field line is labeled by the corresponding values of alpha and beta. When the field is described in this way, the most appropriate choice of boundary conditions is to specify the values of alpha and beta on the bounding surface. We show that such field configurations may be calculated by a magneto-frictional method. We imagine that the field lines move through a stationary medium, and that each element of magnetic field is subject to a frictional force parallel to and opposing the velocity of the field line. This concept leads to an iteration procedure for modifying the variables alpha and beta, that tends asymptotically towards the force-free state. We apply the method first to a simple problem in two rectangular dimensions, and then to a problem of cylindrical symmetry that was previously discussed by Barnes and Sturrock (1972). In one important respect, our new results differ from the earlier results of Barnes and Sturrock, and we conclude that the earlier article was in error.

Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections

International Nuclear Information System (INIS)

Choe, G.S.; Cheng, C.Z.

2002-01-01

In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed

Nanomaterials for in vivo imaging of mechanical forces and electrical fields

Science.gov (United States)

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

2018-02-01

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

A NEW CODE FOR NONLINEAR FORCE-FREE FIELD EXTRAPOLATION OF THE GLOBAL CORONA

International Nuclear Information System (INIS)

Jiang Chaowei; Feng Xueshang; Xiang Changqing

2012-01-01

Reliable measurements of the solar magnetic field are still restricted to the photosphere, and our present knowledge of the three-dimensional coronal magnetic field is largely based on extrapolations from photospheric magnetograms using physical models, e.g., the nonlinear force-free field (NLFFF) model that is usually adopted. Most of the currently available NLFFF codes have been developed with computational volume such as a Cartesian box or a spherical wedge, while a global full-sphere extrapolation is still under development. A high-performance global extrapolation code is in particular urgently needed considering that the Solar Dynamics Observatory can provide a full-disk magnetogram with resolution up to 4096 × 4096. In this work, we present a new parallelized code for global NLFFF extrapolation with the photosphere magnetogram as input. The method is based on the magnetohydrodynamics relaxation approach, the CESE-MHD numerical scheme, and a Yin-Yang spherical grid that is used to overcome the polar problems of the standard spherical grid. The code is validated by two full-sphere force-free solutions from Low and Lou's semi-analytic force-free field model. The code shows high accuracy and fast convergence, and can be ready for future practical application if combined with an adaptive mesh refinement technique.

Martini Force Field Parameters for Glycolipids

NARCIS (Netherlands)

Lopez, Cesar A.; Sovova, Zofie; van Eerden, Floris J.; de Vries, Alex H.; Marrink, Siewert J.

We present an extension of the Martini coarse-grained force field to glycolipids. The glycolipids considered here are the glycoglycerolipids monogalactosyldiacylglycerol (MGDG), sulfoquinovosyldiacylglycerol (SQDG), digalactosyldiacylglycerol (DGDG), and phosphatidylinositol (PI) and its

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

Science.gov (United States)

Chatterjee, Prasenjit; Chow, Hwang-Cherng; Feng, Wu-Shiung

2016-08-30

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.

Relationships between the Birkeland currents, ionospheric currents, and electric fields

International Nuclear Information System (INIS)

Bleuler, E.; Li, C.H.; Nisbet, J.S.

1982-01-01

Calculations are made of the currents and electric fields in the ionosphere by using a global model of the electron densities including conjugate coupling along field lines. Incoherent scatter and rocket measurements of high-latitude electron densities have been used to derive realistic variations of the polar conductivities as a function of magnetic activity. The Birkeland currents have been specified in terms of three indices, the total current into and out of the hemisphere, the ratio of the magnitudes of the currents in the AM and PM sectors, R/sub ap/ , and R 12 , the ratio of the magnitudes of the currents in region 1 and 2. The relationship between these parameters of the Birkeland current systems and the auroral electrojet indices AE, AL, and AU is examined as well as the polar cap potential and the electric field at lower latitudes. The cusp currents have been modeled in relation to the interplanetary magnetic field and calculations are given of their effect on electric field and current patterns. One aim of this study is to produce a mathematical model of the currents, electric fields and energy inputs produced by field aligned currents that is consistent with, and specifiable in terms of, measured geophysical indices

Generalized force in classical field theory. [Euler-Lagrange equations

Energy Technology Data Exchange (ETDEWEB)

Krause, J [Universidad Central de Venezuela, Caracas

1976-02-01

The source strengths of the Euler-Lagrange equations, for a system of interacting fields, are heuristically interpreted as generalized forces. The canonical form of the energy-momentum tensor thus consistently appears, without recourse to space-time symmetry arguments. A concept of 'conservative' generalized force in classical field theory is also briefly discussed.

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

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.

Dynamics of solar magnetic fields. VI. Force-free magnetic fields and motions of magnetic foot-points

International Nuclear Information System (INIS)

Low, B.C.; Nakagawa, Y.

1975-01-01

A mathematical model is developed to consider the evolution of force-free magnetic fields in relation to the displacements of their foot-points. For a magnetic field depending on only two Cartesian coordinates and time, the problem reduces to solving a nonlinear elliptic partial differential equation. As illustration of the physical process, two specific examples of evolving force-free magnetic fields are examined in detail, one evolving with rising and the other with descending field lines. It is shown that these two contrasting behaviors of the field lines correspond to sheared motions of their foot-points of quite different characters. The physical implications of these two examples of evolving force-free magnetic fields are discussed. (auth)

Analysis of Biot-Savart’s law in comparison with Ampère’s force between current elements

Directory of Open Access Journals (Sweden)

Hugo Shigueo Tanaka dos Santos

2017-12-01

Full Text Available Nowadays, we use Biot-Savart’s Law and Grassmann’s force to study the magnetic fields effects. We can observe that this force apparently do not always satisfy the principle of action and reaction. In contrast, Ampère’s force always satisfies this principle explicitly and always along the straight line connecting the two currents elements. The present work presents a historic analysis of the development of these two forces, which have been developed based on interpretations of the Ørsted’s experiment. We also compare these two forces in order to verify if both have the same result. We show that the Grassmann’s expression, in fact, does not satisfy to the principle of action and reaction. Ampère’s force not only follows the principle of action and reaction in the strongest way, but it also explains the phenomena based action at a distance, which is easier to be observed and has many other powerful results, not only in the electromagnetism. In order to compare these two approaches, we calculate the force that an infinite rectilinear wire exerts on a loop of conductive material, both with current.

Field dependence of the current density of superconductors at high temperatures

International Nuclear Information System (INIS)

Hiergeist, R.; Hergt, R.; Erb, A.; Kummeth, P.; Winzer, K.

1993-01-01

An essential drawback of the high-T c superconductors (HTS) with respect to technical applications at liquid nitrogen temperature is the large degradation of their pinning properties in magnetic fields. For the field dependence of the volume pinning force often a high field tail due to thermally activated flux flow is observed. An exponential decay of the irreversible magnetization with increasing field was reported in the case of sintered material (YBCO) for the intergranular part of the magnetization while a power law decay was found for the intragranular part. Song et al. observed an exponential field dependence of the critical current density for proton-irradiated material which before irradiation showed a power law decay. Gladun et al. found an exponential decay for BSCCO-2223 tapes. The high field behaviour of BSCCO was shown to be governed by thermally activated flux creep with a logarithmic pinning barrier, which may result in an exponential decrease of the current with the external magnetic field, as argued recently by Ries et al. We will show in the present paper that the different HTS substance classes (YBCO, BSCCO, TBCCO) behave qualitatively in a similar way. (orig.)

Perspective: Ab initio force field methods derived from quantum mechanics

Science.gov (United States)

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

2018-03-01

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

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

Science.gov (United States)

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

2018-06-01

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

Quadrature transmit coil for breast imaging at 7 tesla using forced current excitation for improved homogeneity.

Science.gov (United States)

McDougall, Mary Preston; Cheshkov, Sergey; Rispoli, Joseph; Malloy, Craig; Dimitrov, Ivan; Wright, Steven M

2014-11-01

To demonstrate the use of forced current excitation (FCE) to create homogeneous excitation of the breast at 7 tesla, insensitive to the effects of asymmetries in the electrical environment. FCE was implemented on two breast coils: one for quadrature (1) H imaging and one for proton-decoupled (13) C spectroscopy. Both were a Helmholtz-saddle combination, with the saddle tuned to 298 MHz for imaging and 75 MHz for spectroscopy. Bench measurements were acquired to demonstrate the ability to force equal currents on elements in the presence of asymmetric loading to improve homogeneity. Modeling and temperature measurements were conducted per safety protocol. B1 mapping, imaging, and proton-decoupled (13) C spectroscopy were demonstrated in vivo. Using FCE to ensure balanced currents on elements enabled straightforward tuning and maintaining of isolation between quadrature elements of the coil. Modeling and bench measurements confirmed homogeneity of the field, which resulted in images with excellent fat suppression and in broadband proton-decoupled carbon-13 spectra. FCE is a straightforward approach to ensure equal currents on multiple coil elements and a homogeneous excitation field, insensitive to the effects of asymmetries in the electrical environment. This enabled effective breast imaging and proton-decoupled carbon-13 spectroscopy at 7T. © 2014 Wiley Periodicals, Inc.

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...

High current superconductors for tokamak toroidal field coils

International Nuclear Information System (INIS)

Fietz, W.A.

1976-01-01

Conductors rated at 10,000 A for 8 T and 4.2 K are being purchased for the first large coil segment tests at ORNL. Requirements for these conductors, in addition to the high current rating, are low pulse losses, cryostatic stability, and acceptable mechanical properties. The conductors are required to have losses less than 0.4 W/m under pulsed fields of 0.5 T with a rise time of 1 sec in an ambient 8-T field. Methods of calculating these losses and techniques for verifying the performance by direct measurement are discussed. Conductors stabilized by two different cooling methods, pool boiling and forced helium flow, have been proposed. Analysis of these conductors is presented and a proposed definition and test of stability is discussed. Mechanical property requirements, tensile and compressive, are defined and test methods are discussed

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

Solitons in a random force field

International Nuclear Information System (INIS)

Bass, F.G.; Konotop, V.V.; Sinitsyn, Y.A.

1985-01-01

We study the dynamics of a soliton of the sine-Gordon equation in a random force field in the adiabatic approximation. We obtain an Einstein-Fokker equation and find the distribution function for the soliton parameters which we use to evaluate its statistical characteristics. We derive an equation for the averaged functions of the soliton parameters. We determine the limits of applicability of the delta-correlated in time random field approximation

A magnetic vector potential corresponding to a centrally conservative current element force

International Nuclear Information System (INIS)

Minteer, Timothy M

2015-01-01

The magnetic vector potential (Coulomb gauge) is commonly introduced in magnetostatic chapters of electromagnetism textbooks. However, what is not typically presented are the infinite subsets of the Coulomb gauge associated with differential current elements. This work provides a comparison of various differential magnetic vector potentials, differential magnetostatic potential energies, as well as differential current element forces as a collective work not available elsewhere. The differential magnetic vector potential highlighted in this work is the Coulomb–Ampère gauge corresponding to the centrally conservative Ampère current element force. The centrally conservative force is modeled as a mean valued continual exchange of energy carrier mediators accounting for both the differential magnetostatic potential energy and Ampère current element force of two differential current elements. (paper)

Rigorous force field optimization principles based on statistical distance minimization

Energy Technology Data Exchange (ETDEWEB)

Vlcek, Lukas, E-mail: vlcekl1@ornl.gov [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States); Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173 (United States); Chialvo, Ariel A. [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)

2015-10-14

We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. We exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of the approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.

Relativistic derivation of the ponderomotive force produced by two intense laser fields

International Nuclear Information System (INIS)

Stroscio, M.A.

1985-01-01

The ponderomotive force plays a fundamental role in the absorption of laser light on self-consistent plasma density profiles, in multiple-photon ionization, and in intense field electrodynamics. The relativistic corrections to the ponderomotive force of a transversely polarized electromagnetic wave lead to an approximately 20-percent reduction in the single particle ponderomotive force produced by a 10-γm 10 16 -W/cm 2 laser field. Recent experimental investigations are based on using two intense laser fields to produce desired lasermatter interactions. This paper presents the first derivation of the nonlinear relativistic ponderomotive force produced by two intense laser fields. The results demonstrate that relativistic ponderomotive forces are not additive

Improved Parameters for the Martini Coarse-Grained Protein Force Field

NARCIS (Netherlands)

de Jong, Djurre H.; Singh, Gurpreet; Bennett, W. F. Drew; Arnarez, Clement; Wassenaar, Tsjerk A.; Schafer, Lars V.; Periole, Xavier; Tieleman, D. Peter; Marrink, Siewert J.

The Martini coarse-grained force field has been successfully used for simulating a wide range of (bio)molecular systems. Recent progress in our ability to test the model against fully atomistic force fields, however, has revealed some shortcomings. Most notable, phenylalanine and proline were too

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.

Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections; TOPICAL

International Nuclear Information System (INIS)

G.S. Choe; C.Z. Cheng

2002-01-01

In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed

Fluxball magnetic field analysis using a hybrid analytical/FEM/BEM with equivalent currents

International Nuclear Information System (INIS)

Fernandes, João F.P.; Camilo, Fernando M.; Machado, V. Maló

2016-01-01

In this paper, a fluxball electric machine is analyzed concerning the magnetic flux, force and torque. A novel method is proposed based in a special hybrid FEM/BEM (Finite Element Method/Boundary Element Method) with equivalent currents by using an analytical treatment for the source field determination. The method can be applied to evaluate the magnetic field in axisymmetric problems, in the presence of several magnetic materials. Same results obtained by a commercial Finite Element Analysis tool are presented for validation purposes with the proposed method. - Highlights: • The Fluxball machine magnetic field is analyzed by a new FEM/BEM/Analytical method. • The method is adequate for axisymmetric non homogeneous magnetic field problems. • The source magnetic field is evaluated considering a non-magnetic equivalent problem. • Material magnetization vectors are accounted by using equivalent currents. • A strong reduction of the finite element domain is achieved.

Novel concepts in near-field optics: from magnetic near-field to optical forces

Science.gov (United States)

Yang, Honghua

Driven by the progress in nanotechnology, imaging and spectroscopy tools with nanometer spatial resolution are needed for in situ material characterizations. Near-field optics provides a unique way to selectively excite and detect elementary electronic and vibrational interactions at the nanometer scale, through interactions of light with matter in the near-field region. This dissertation discusses the development and applications of near-field optical imaging techniques, including plasmonic material characterization, optical spectral nano-imaging and magnetic field detection using scattering-type scanning near-field optical microscopy (s-SNOM), and exploring new modalities of optical spectroscopy based on optical gradient force detection. Firstly, the optical dielectric functions of one of the most common plasmonic materials---silver is measured with ellipsometry, and analyzed with the Drude model over a broad spectral range from visible to mid-infrared. This work was motivated by the conflicting results of previous measurements, and the need for accurate values for a wide range of applications of silver in plasmonics, optical antennas, and metamaterials. This measurement provides a reference for dielectric functions of silver used in metamaterials, plasmonics, and nanophotonics. Secondly, I implemented an infrared s-SNOM instrument for spectroscopic nano-imaging at both room temperature and low temperature. As one of the first cryogenic s-SNOM instruments, the novel design concept and key specifications are discussed. Initial low-temperature and high-temperature performances of the instrument are examined by imaging of optical conductivity of vanadium oxides (VO2 and V2O 3) across their phase transitions. The spectroscopic imaging capability is demonstrated on chemical vibrational resonances of Poly(methyl methacrylate) (PMMA) and other samples. The third part of this dissertation explores imaging of optical magnetic fields. As a proof-of-principle, the magnetic

Lorentz force actuation of a heated atomic force microscope cantilever.

Science.gov (United States)

Lee, Byeonghee; Prater, Craig B; King, William P

2012-02-10

We report Lorentz force-induced actuation of a silicon microcantilever having an integrated resistive heater. Oscillating current through the cantilever interacts with the magnetic field around a NdFeB permanent magnet and induces a Lorentz force that deflects the cantilever. The same current induces cantilever heating. With AC currents as low as 0.2 mA, the cantilever can be oscillated as much as 80 nm at resonance with a DC temperature rise of less than 5 °C. By comparison, the AC temperature variation leads to a thermomechanical oscillation that is about 1000 times smaller than the Lorentz deflection at the cantilever resonance. The cantilever position in the nonuniform magnetic field affects the Lorentz force-induced deflection, with the magnetic field parallel to the cantilever having the largest effect on cantilever actuation. We demonstrate how the cantilever actuation can be used for imaging, and for measuring the local material softening temperature by sensing the contact resonance shift.

Ponderomotive force, magnetic fields and hydrodynamics of laser produced plasmas

International Nuclear Information System (INIS)

Bobin, J.-L.; Wee Woo; Degroot, J.-S.

1977-01-01

Nonlinear effects deeply change the structure of a laser driven plasma flow. For high intensities, the radiation pressure should be taken into account. It acts through a ponderomotive force proportional to the electron density and to the gradient of the mean electric field energy density of the incident wave. Static magnetic fields originate from a term in the ponderomotive force which includes radiation absorption and whose curl is non zero. The basic properties of the structure are determined analytically in the absence of thermal conductivity and magnetic fields: steep density gradient close to the cut-off density, shelf at lower densities. The conditions of a steady state regime are set up. The isothermal case is specially investigated. It is shown that the cavities which are created in a motionless plasma may disappear due to the onset of a flow. Regions in which electromagnetic forces arising from the static field compensate the ponderomotive force are determined. The subsequent effects on the flow itself are studied [fr

A code for calculating force and temperature of a bitter plate type toroidal field coil system

International Nuclear Information System (INIS)

Christensen, U.

1989-01-01

To assist the design effort of the TF coils for CIT, a set of programs was developed to calculate the transient spatial distribution of the current density, the temperature and the forces in the TF coil conductor region. The TF coils are of the Bitter (disk) type design and therefore have negligible variation of current density in the toroidal direction. During the TF pulse, voltages are induced which cause the field and current to diffuse in the minor radial direction. This penetration, combined with the increase of resistance due to the temperature rise determines the distribution of the current. After the current distribution has been determined, the in-plane (TF-TF) and the out-of-plane (TF-PF) forces in the conductor are computed. The predicted currents and temperatures have been independently corroborated using the SPARK code which has been modified for this type of problem. 6 figs

Excitation of surface waves and electrostatic fields by a RF (radiofrequency systems) wave in a plasma sheath with current

International Nuclear Information System (INIS)

Gutierrez Tapia, C.

1990-01-01

It is shown in a one-dimensional model that when a current in a plasma sheath is present, the excitation of surface waves and electrostatic fields by a RF wave is possible in the sheath. This phenomena depends strongly on the joint action of Miller's and driven forces. It is also shown that the action of these forces are carried out at different characteristic times when the wave front travels through the plasma sheath. The influence of the current, in the steady limit, is taken into account by a small functional variation of the density perturbations and generated electrostatic field. (Author)

Localization of the phantom force induced by the tunneling current

Science.gov (United States)

Wutscher, Thorsten; Weymouth, Alfred J.; Giessibl, Franz J.

2012-05-01

The phantom force is an apparently repulsive force, which can dominate the atomic contrast of an AFM image when a tunneling current is present. We described this effect with a simple resistive model, in which the tunneling current causes a voltage drop at the sample area underneath the probe tip. Because tunneling is a highly local process, the areal current density is quite high, which leads to an appreciable local voltage drop that in turn changes the electrostatic attraction between tip and sample. However, Si(111)-7×7 has a metallic surface state and it might be proposed that electrons should instead propagate along the surface state, as through a thin metal film on a semiconducting surface, before propagating into the bulk. In this paper, we first measure the phantom force on a sample that displays a metallic surface state [here, Si(111)-7×7] using tips with various radii. If the metallic surface state would lead to a constant electrostatic potential on the surface, we would expect a direct dependence of the phantom force with tip radius. In a second set of experiments, we study H/Si(100), a surface that does not have a metallic surface state. We conclude that a metallic surface state does not suppress the phantom force, but that the local resistance Rs has a strong effect on the magnitude of the phantom force.

A simulation of a multifilamentary wire carrying a transport current in an AC applied field

International Nuclear Information System (INIS)

Rem, P.C.; Hartmann, R.A.; Dijkstra, D.; Van Beckum, F.P.H.; Van de Klundert, L.J.M.

1986-01-01

The problem of calculating the current distribution in a multi-filamentary wire subjected to a time-dependent field becomes difficult as soon as the non-linearity due to the saturation of layers of filaments can be neglected no more. Such a problem can be solved approximately if the shape of the boundaries between unsaturated regions can be prescribed on the basis of general considerations such as symmetry arguments. For cases involving both a transport current and an applied field, however, little is known about the boundaries and their time-dependence behaviour. For such cases a brute force numerical calculation may provide an answer. The results presented below were calculated for a combination of DC transport current and AC applied field

Optical Near-field Interactions and Forces for Optoelectronic Devices

Science.gov (United States)

Kohoutek, John Michael

Throughout history, as a particle view of the universe began to take shape, scientists began to realize that these particles were attracted to each other and hence came up with theories, both analytical and empirical in nature, to explain their interaction. The interaction pair potential (empirical) and electromagnetics (analytical) theories, both help to explain not only the interaction between the basic constituents of matter, such as atoms and molecules, but also between macroscopic objects, such as two surfaces in close proximity. The electrostatic force, optical force, and Casimir force can be categorized as such forces. A surface plasmon (SP) is a collective motion of electrons generated by light at the interface between two mediums of opposite signs of dielectric susceptibility (e.g. metal and dielectric). Recently, surface plasmon resonance (SPR) has been exploited in many areas through the use of tiny antennas that work on similar principles as radio frequency (RF) antennas in optoelectronic devices. These antennas can produce a very high gradient in the electric field thereby leading to an optical force, similar in concept to the surface forces discussed above. The Atomic Force Microscope (AFM) was introduced in the 1980s at IBM. Here we report on its uses in measuring these aforementioned forces and fields, as well as actively modulating and manipulating multiple optoelectronic devices. We have shown that it is possible to change the far field radiation pattern of an optical antenna-integrated device through modification of the near-field of the device. This modification is possible through change of the local refractive index or reflectivity of the "hot spot" of the device, either mechanically or optically. Finally, we have shown how a mechanically active device can be used to detect light with high gain and low noise at room temperature. It is the aim of several of these integrated and future devices to be used for applications in molecular sensing

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

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.

Magnetohydrodynamic effects of current profile control in reversed field pinches

International Nuclear Information System (INIS)

Sovinec, C.R.; Prager, S.C.

1999-01-01

Linear and non-linear MHD computations are used to investigate reversed field pinch configurations with magnetic fluctuations reduced through current profile control. Simulations with reduced ohmic drive and moderate auxiliary current drive, represented generically with an electron force term, applied locally in radius near the plasma edge show magnetic fluctuation energies that are orders of magnitude smaller than those in simulations without profile control. The core of the improved configurations has reduced magnetic shear and closed flux surfaces in some cases, and reversal is sustained through the auxiliary current drive. Modes resonant near the edge may become unstable with auxiliary drive, but their saturation levels can be controlled. The space of auxiliary drive parameters is explored, and the ill effects of deviating far from optimal conditions is demonstrated in non-linear simulations. (author)

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.

Valence force fields and the lattice dynamics of beryllium oxide

International Nuclear Information System (INIS)

Ramani, R.; Mani, K.K.; Singh, R.P.

1976-01-01

The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics

Nonequilibrium forces between neutral atoms mediated by a quantum field

International Nuclear Information System (INIS)

Behunin, Ryan O.; Hu, Bei-Lok

2010-01-01

We study forces between two neutral atoms, modeled as three-dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow as dynamical variables the center-of-mass motion of the atom, its internal degrees of freedom, and the quantum field treated relativistically. We adopt the method of nonequilibrium quantum field theory which can provide a first-principles, systematic, and unified description including the intrinsic and induced dipole fluctuations. The inclusion of self-consistent back-actions makes possible a fully dynamical description of these forces valid for general atom motion. In thermal equilibrium we recover the known forces--London, van der Waals, and Casimir-Polder--between neutral atoms in the long-time limit. We also reproduce a recently reported force between atoms when the system is out of thermal equilibrium at late times. More noteworthy is the discovery of the existence of a type of (or identification of the source of some known) interatomic force which we call the ''entanglement force,'' originating from the quantum correlations of the internal degrees of freedom of entangled atoms.

Researching Refugee and Forced Migration Studies: An Introduction to the Field and the Reference Literature.

Science.gov (United States)

Mason, Elisa

1999-01-01

Describes the evolution of refugee and forced migration studies, identifies factors that render it a challenging field to research, and highlights a variety of Internet-based and other electronic resources that can be used to locate monographs, periodicals, grey literature, and current information. Provides a bibliography of reference materials in…

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.

Analysis of electromagnetic field of direct action solenoid valve with current changing

International Nuclear Information System (INIS)

Liu Qianfeng; Bo Hanliang; Qin Benke

2009-01-01

Control rod hydraulic drive mechanism(CRHDM) is a newly invented patent of Institute of Nuclear and New Energy Technology of Tsinghua University. The direct action solenoid valve is the key part of this technology, so the performance of the solenoid valve directly affects the function of the CRHDM. With the current and the air gap changing,the electromagnetic field of the direct action solenoid valve was analyzed using the ANSYS software,which was validated by the experiment. The result shows that the electromagnetic force of the solenoid valve increases with the current increasing or the gap between the two armatures decreasing. Further more, the working current was confirmed. (authors)

Calculation of electromagnetic fields and forces in coil systems of arbitrary geometry

International Nuclear Information System (INIS)

Sackett, S.J.

1975-01-01

A computer program, EFFI, is described which calculates the electric and magnetic fields due to an arbitrary spatial distribution of current-carrying circular loops, circular arcs, and straight lines. The electric field is assumed to arise solely from the time variation of the magnetic field, and the magnetic field due to the changing electric field is assumed to be negligible. In addition, the conductor bundle elements (loops, arcs, lines) are assumed to be absent. Electric and magnetic flux lines and magnetic forces and inductances are also calculated by the program. The algorithm used in the code, which is based on a combination of direct and numerical integration using the Biot-Savart law, is discussed. The methods used to maintain accuracy in calculating fields within the conductor bundle, in particular, are detailed. Several examples are then presented to illustrate the input and output features as well as the accuracy obtained and the running time required

Oscillating field current drive for reversed field pinch discharges

International Nuclear Information System (INIS)

Schoenberg, K.F.; Gribble, R.F.; Baker, D.A.

1984-06-01

Oscillating Field Current Drive (OFCD), also known as F-THETA pumping, is a steady-state current-drive technique proposed for the Reversed Field Pinch (RFP). Unlike other current-drive techniques, which employ high-technology, invasive, and power intensive schemes using radio frequency or neutral particle injection, F-THETA pumping entails driving the toroidal and poloidal magnetic field circuits with low-frequency (audio) oscillating voltage sources. Current drive by this technique is a consequence of the strong nonlinear plasma coupling in the RFP. Because of its low frequency and efficient plasma coupling, F-THETA pumping shows excellent promise as a reactor-relevant current-drive technique. A conceptual and computational study of this concept, including its experimental and reactor relevance, is explored in this paper

Critical current density and upper critical field of the PbMo6S8 Chevrel phase

International Nuclear Information System (INIS)

Seeber, B.; Decroux, M.; Fischer, O.

1988-01-01

A detailed discussion of critical current density and upper critical field for PbMo 6 S 8 (PMS) is given. It is shown that PMS bulk as well as wire samples can be prepared with sufficient quality to observe the scaling law for the volume pinning force. Using the scaling law an estimation for the critical current density as a function of field and temperature was made. The study also indicates that a substantial improvement of the critical current density can be expected by optimizing the upper critical field without changing the microstructure. It is shown that the availability of high quality samples of EuMo 6 S 8 , to which PMS is similar, makes it possible to study separately the different physical parameters which determine the upper critical field in PMS

Electromagnetic torques and forces due to misalignment effects and eddy currents in the homopolar generator, power supply for the Texas Experimental Tokamak (TEXT)

International Nuclear Information System (INIS)

Driga, M.D.; Bird, W.L.; Tolk, K.M.; Weldon, W.F.; Rylander, H.G.; Woodson, H.H.

1977-01-01

Asymmetries in the applied magnetic field due to manufacturing tolerances and rotor-stator misalignments can cause significant forces and moments in a homopolar generator. Parasitic eddy-currents in the rotor, brushes and bearings are also important effects of such asymmetries. The finite element method is used to calculate the magnetic flux distributions in the TEXT homopolar generators. The axial magnetic thrust force and the magnetic tilt moment acting on the rotor are calculated. Eddy-current torques opposing rotor motion are determined using the theory for eddy-current brakes. The results have been used in the design of the TEXT homopolar generator which have been proposed to provide the energy store and conversion for the toroidal field and ohmic heating coils of the new Texas Experimental Tokamak

Three-dimensional computation of magnetic fields and Lorentz forces of an LHC dipole magnet

International Nuclear Information System (INIS)

Daum, C.; Avest, D. ter

1989-07-01

Magnetic fields and Lorentz forces of an LHC dipole magnet are calculated using the method of image currents to represent the effect of the iron shield. The calculation is performed for coils of finite length using a parametrization for coil heads of constant perimeter. A comparison with calculations based on POISSON and TOSCA is made. (author). 5 refs.; 31 figs.; 6 tabs

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

International Nuclear Information System (INIS)

Ai Baoquan; Xie Huizhang; Liu Lianggang

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.

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

International Nuclear Information System (INIS)

Morante, S.; Rossi, G.C.

2017-01-01

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.

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.

Rapid parameterization of small molecules using the Force Field Toolkit.

Science.gov (United States)

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

2013-12-15

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

Phantom force induced by tunneling current: a characterization on Si(111).

Science.gov (United States)

Weymouth, A J; Wutscher, T; Welker, J; Hofmann, T; Giessibl, F J

2011-06-03

Simultaneous measurements of tunneling current and atomic forces provide complementary atomic-scale data of the electronic and structural properties of surfaces and adsorbates. With these data, we characterize a strong impact of the tunneling current on the measured force on samples with limited conductivity. The effect is a lowering of the effective gap voltage through sample resistance which in turn lowers the electrostatic attraction, resulting in an apparently repulsive force. This effect is expected to occur on other low-conductance samples, such as adsorbed molecules, and to strongly affect Kelvin probe measurements when tunneling occurs.

Kirkwood-Buff Approach Rescues Overcollapse of a Disordered Protein in Canonical Protein Force Fields.

Science.gov (United States)

Mercadante, Davide; Milles, Sigrid; Fuertes, Gustavo; Svergun, Dmitri I; Lemke, Edward A; Gräter, Frauke

2015-06-25

Understanding the function of intrinsically disordered proteins is intimately related to our capacity to correctly sample their conformational dynamics. So far, a gap between experimentally and computationally derived ensembles exists, as simulations show overcompacted conformers. Increasing evidence suggests that the solvent plays a crucial role in shaping the ensembles of intrinsically disordered proteins and has led to several attempts to modify water parameters and thereby favor protein-water over protein-protein interactions. This study tackles the problem from a different perspective, which is the use of the Kirkwood-Buff theory of solutions to reproduce the correct conformational ensemble of intrinsically disordered proteins (IDPs). A protein force field recently developed on such a basis was found to be highly effective in reproducing ensembles for a fragment from the FG-rich nucleoporin 153, with dimensions matching experimental values obtained from small-angle X-ray scattering and single molecule FRET experiments. Kirkwood-Buff theory presents a complementary and fundamentally different approach to the recently developed four-site TIP4P-D water model, both of which can rescue the overcollapse observed in IDPs with canonical protein force fields. As such, our study provides a new route for tackling the deficiencies of current protein force fields in describing protein solvation.

Edge effects on forces and magnetic fields produced by a conductor moving past a magnet

Energy Technology Data Exchange (ETDEWEB)

Mulcahy, T.M.; Hull, J.R.; Almer, J.D. (Argonne National Lab., IL (United States)); Rossing, T.D. (Northern Illinois Univ., De Kalb, IL (United States))

1992-01-01

Experiments have been performed to further understand the forces acting on magnets moving along and over the edge of a continuous conducting sheet and to produce a comprehensive data set for the validation of analysis methods. Mapping the magnetic field gives information about the eddy currents induced in the conductor, which agrees with numerical calculations.

Edge effects on forces and magnetic fields produced by a conductor moving past a magnet

Energy Technology Data Exchange (ETDEWEB)

Mulcahy, T.M.; Hull, J.R.; Almer, J.D. [Argonne National Lab., IL (United States); Rossing, T.D. [Northern Illinois Univ., De Kalb, IL (United States)

1992-04-01

Experiments have been performed to further understand the forces acting on magnets moving along and over the edge of a continuous conducting sheet and to produce a comprehensive data set for the validation of analysis methods. Mapping the magnetic field gives information about the eddy currents induced in the conductor, which agrees with numerical calculations.

Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations.

Science.gov (United States)

Kukic, Predrag; Kannan, Arvind; Dijkstra, Maurits J J; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele

2015-10-01

It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a 'tube model' approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the 'CamTube' force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost.

A passive eddy current damper for vibration suppression of a force sensor

International Nuclear Information System (INIS)

Chen Weihai; Jiang Jun; Liu Jingmeng; Bai Shaoping; Chen Wenjie

2013-01-01

High performance force sensors often encounter the problem of vibrations during the process of calibration and measurement. To address this problem, this paper presents a novel passive eddy current damper (ECD) for vibration suppression. The conceived ECD utilizes eight tubular permanent magnets, arranged in Halbach array, and a conductive copper rod to generate damping. The ECD does not require an external power supply or any other electronic devices. In this paper, an accurate, analytical model for calculating the magnetic field distribution and damping coefficient is developed. The dynamics of the system is obtained by applying an energy method and an equivalent pseudo-rigid-body model. Moreover, finite element simulations are conducted to optimize the design. Experiments are carried out to validate the effectiveness of the design. The results indicate that the proposed ECD has a damping coefficient of 4.3 N s m −1 , which can provide a sufficient damping force to quickly suppress the sensor's vibration within 0.1 s. (paper)

Electric fields and field-aligned current generation in the magnetosphere

International Nuclear Information System (INIS)

Alexeev, I.I.; Belenkaya, E.S.; Kalegaev, V.V.; Lyutov, Yu.G.

1993-01-01

The authors present a calculation of the electric potential, field-aligned currents, and plasma convection caused by the penetration of the solar wind electric field into the magnetosphere. Ohm's law and the continuity equation of ionospheric currents are used. It is shown that the large-scale convection system is reversed in the plasma sheet flanks. In this region the plasma flow is antisunward earthward of the neutral line and sunward tailward of it. The interplanetary magnetic field (IMF) B z dependences on the dimension of the magnetopause open-quotes windowsclose quotes which are intersected by open field lines, on the potential drop across the polar cap, and on the distance to the neutral line are determined. Because of the IMF effect and the effect of seasonal or daily variations of the geomagnetic field which violate its symmetry relative to the equatorial plane, there may arise a potential drop along field lines which causes field-aligned currents. The values and directions of these currents, the field-aligned potential drop, and a self-consistent solution for the potential at the ionosphere level for high field-aligned conductivity have been determined. 41 refs., 7 figs

Magnetoelectric force microscopy based on magnetic force microscopy with modulated electric field.

Science.gov (United States)

Geng, Yanan; Wu, Weida

2014-05-01

We present the realization of a mesoscopic imaging technique, namely, the Magnetoelectric Force Microscopy (MeFM), for visualization of local magnetoelectric effect. The basic principle of MeFM is the lock-in detection of local magnetoelectric response, i.e., the electric field-induced magnetization, using magnetic force microscopy. We demonstrate MeFM capability by visualizing magnetoelectric domains on single crystals of multiferroic hexagonal manganites. Results of several control experiments exclude artifacts or extrinsic origins of the MeFM signal. The parameters are tuned to optimize the signal to noise ratio.

Electric field mapping and auroral Birkeland currents

International Nuclear Information System (INIS)

Kaufmann, R.L.; Larson, D.J.

1989-01-01

Magnetic field lines, electric fields and equipotentials have been mapped throughout the magnetosphere in the vicinity of strong Birkeland currents. It was found that a uniform electric field at either the ionospheric or the equatorial end of a field line can map to a highly structured field at the other end if strong Birkeland currents are located nearby. The initiation of sheet currents of the region 1 - region 2 scale size and intensity resulted in magnetic field line displacements of about 1/2 hour in local time between equatorial and ionospheric end points. As a result, a uniform dawn to dusk electric field at the equator mapped to an ionospheric electric field with strong inward pointing components in the dusk hemisphere. Similar distortions were produced by Birkeland currents associated with narrow east-west-aligned auroral arcs. A specific model for the auroral current system, based on ionospheric measurements during a large substorm, was used to study effects seen during disturbed periods. An iterative procedure was developed to generate a self-consistent current system even in the presence of highly twisted field lines. The measured ionospheric electric field was projected tot he equatorial plane in the presence of the model Birkeland current system. Several physical processes were seen to influence ionospheric and equatorial electric fields, and the associated plasma convection, during a substorm

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.

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.

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

Energy Technology Data Exchange (ETDEWEB)

Kelley, Anne Myers [Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States)

2016-06-07

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

Rapid changes in corticospinal excitability during force field adaptation of human walking

DEFF Research Database (Denmark)

Barthélemy, Dorothy; Alain, S; Grey, Michael James

2012-01-01

measured changes in motor-evoked potentials (MEPs) elicited by transcranial magnetic stimulation (TMS) in the tibialis anterior (TA) muscle before, during, and after subjects adapted to a force field applied to the ankle joint during treadmill walking. When the force field assisted dorsiflexion during...... the swing phase of the step cycle, subjects adapted by decreasing TA EMG activity. In contrast, when the force field resisted dorsiflexion, they increased TA EMG activity. After the force field was removed, normal EMG activity gradually returned over the next 5 min of walking. TA MEPs elicited in the early...... be explained by changes in background TA EMG activity. These effects seemed specific to walking, as similar changes in TA MEP were not seen when seated subjects were tested during static dorsiflexion. These observations suggest that the corticospinal tract contributes to the adaptation of walking...

Topological and statistical properties of nonlinear force-free fields

Science.gov (United States)

Mangalam, A.; Prasad, A.

2018-01-01

We use our semi-analytic solution of the nonlinear force-free field equation to construct three-dimensional magnetic fields that are applicable to the solar corona and study their statistical properties for estimating the degree of braiding exhibited by these fields. We present a new formula for calculating the winding number and compare it with the formula for the crossing number. The comparison is shown for a toy model of two helices and for realistic cases of nonlinear force-free fields; conceptually the formulae are nearly the same but the resulting distributions calculated for a given topology can be different. We also calculate linkages, which are useful topological quantities that are independent measures of the contribution of magnetic braiding to the total free energy and relative helicity of the field. Finally, we derive new analytical bounds for the free energy and relative helicity for the field configurations in terms of the linking number. These bounds will be of utility in estimating the braided energy available for nano-flares or for eruptions.

Charm production and the confining force field

International Nuclear Information System (INIS)

Andersson, B.; Bengtsson, H.-U.; Gustafson, G.

1983-03-01

We show that charm production at SPS energies can be understood simply from O(α 2 sub (s)) QCD processes when combined with fragmentation of the colour fields stretched by the final state partons. The tension of the confining force field responsible for particle production is found to pull the charmed particles away from the reaction centre, giving rise to a harder x sub (F)-spectrum than would be expected from the bare QCD matrix elements. (Authors)

Remote field eddy current testing

International Nuclear Information System (INIS)

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

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

Science.gov (United States)

Riniker, Sereina

2018-03-26

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

Driving reconnection in sheared magnetic configurations with forced fluctuations

Science.gov (United States)

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

2018-02-01

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

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...

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.

Nonlinear nonresonant forces by radio-frequency waves in plasmas

International Nuclear Information System (INIS)

Gao Zhe; Fisch, Nathaniel J.; Qin, Hong; Myra, J. R.

2007-01-01

Nonresonant forces by applied rf waves in plasmas are analyzed. Along the background dc magnetic field, the force arises from the gradient of the ponderomotive potential. Only when the dc magnetic field is straight, however, is this parallel force completely consistent with that from the single particle picture, where the ponderomotive force depends on the gradients of rf fields only. Across the dc magnetic field, besides the ponderomotive force from the particle picture, additional Reynolds stress and polarization stress contribute to the total force. For waves with frequency much lower than the cyclotron frequency, the perpendicular forces from the particle and fluid pictures can have opposite signs. In plasmas with a symmetry angle (e.g., toroidal systems), nonresonant forces cannot drive net flow or current in the flux surface, but the radial force may influence macroscopic behavior of plasma. Moreover, nonresonant forces may drive flow or current in linear plasmas or in a localized region of toroidal plasmas

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

Energy Technology Data Exchange (ETDEWEB)

Usui, Kota; Nagata, Yuki, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de; Hunger, Johannes; Bonn, Mischa [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany); Sulpizi, Marialore, E-mail: sulpizi@uni-mainz.de, E-mail: nagata@mpip-mainz.mpg.de [Johannes Gutenberg University Mainz, Staudingerweg 7, 55099 Mainz (Germany)

2016-08-14

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

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

International Nuclear Information System (INIS)

Usui, Kota; Nagata, Yuki; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

2016-01-01

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

Centrifugal Force Based Magnetic Micro-Pump Driven by Rotating Magnetic Fields

International Nuclear Information System (INIS)

Kim, S H; Hashi, S; Ishiyama, K

2011-01-01

This paper presents a centrifugal force based magnetic micro-pump for the pumping of blood. Most blood pumps are driven by an electrical motor with wired control. To develop a wireless and battery-free blood pump, the proposed pump is controlled by external rotating magnetic fields with a synchronized impeller. Synchronization occurs because the rotor is divided into multi-stage impeller parts and NdFeB permanent magnet. Finally, liquid is discharged by the centrifugal force of multi-stage impeller. The proposed pump length is 30 mm long and 19 mm in diameter which much smaller than currently pumps; however, its pumping ability satisfies the requirement for a blood pump. The maximum pressure is 120 mmHg and the maximum flow rate is 5000ml/min at 100 Hz. The advantage of the proposed pump is that the general mechanical problems of a normal blood pump are eliminated by the proposed driving mechanism.

Centrifugal Force Based Magnetic Micro-Pump Driven by Rotating Magnetic Fields

Science.gov (United States)

Kim, S. H.; Hashi, S.; Ishiyama, K.

2011-01-01

This paper presents a centrifugal force based magnetic micro-pump for the pumping of blood. Most blood pumps are driven by an electrical motor with wired control. To develop a wireless and battery-free blood pump, the proposed pump is controlled by external rotating magnetic fields with a synchronized impeller. Synchronization occurs because the rotor is divided into multi-stage impeller parts and NdFeB permanent magnet. Finally, liquid is discharged by the centrifugal force of multi-stage impeller. The proposed pump length is 30 mm long and19 mm in diameter which much smaller than currently pumps; however, its pumping ability satisfies the requirement for a blood pump. The maximum pressure is 120 mmHg and the maximum flow rate is 5000ml/min at 100 Hz. The advantage of the proposed pump is that the general mechanical problems of a normal blood pump are eliminated by the proposed driving mechanism.

Dusty plasmas in a constant electric field: Role of the electron drag force

International Nuclear Information System (INIS)

Khrapak, S.A.; Morfill, G.E.

2004-01-01

We investigate the forces experienced by a microparticle immersed in a weakly ionized plasma with constant electric field. These are electric force and the forces associated with the momentum transfer from electrons and ions drifting in the field (electron and ion drag forces). It is shown that the effect of the electron drag, which is often neglected, can be substantial in a certain parameter range. Numerical calculation of the forces for a reasonable set of plasma parameters is performed to illustrate the importance of this effect

Eddy currents in pulsed field measurements

International Nuclear Information System (INIS)

Kuepferling, M.; Groessinger, R.; Wimmer, A.; Taraba, M.; Scholz, W.

2002-01-01

Full text: One problem of pulsed field magnetometry is an error in magnetization, which appears in measurements of conducting samples. This error is due to eddy currents induced by a time varying field. To allow predictions how eddy currents exert influence on the hysteresis loop, systematic experimental and theoretical studies of pulsed field measurements of metallic samples were performed. The theoretical studies include analytical calculations as well as numerical ones using a 2D finite element software. In the measurements three physical parameters have been varied: i) the conductivity of the sample by using two different materials, in this case technical Cu and Al ii) size and shape of the sample by using cylinders, spheres and cuboids iii) the pulse duration of the external field by changing the capacitor battery from 8mF ( =9.1ms) to 24mF ( =15.7ms). The time dependence of the external field corresponds with a pulsed damped harmonic oscillation with a maximum value of 5.2T. The samples were studied in the as cast state (after machining) as well as after heat treatment. Theoretical calculations showed not only good agreement with the absolute values of the measured eddy current m agnetization , they also gave an explanation of the shape of the eddy current hysteresis and the dependence of the eddy current 'magnetization' on parameters as pulse duration of the external field and conductivity of the sample. (author)

Critical current enhancement by Lorentz force reduction in superconductor-ferromagnet nanocomposites

International Nuclear Information System (INIS)

Blamire, M G; Dinner, R B; Wimbush, S C; MacManus-Driscoll, J L

2009-01-01

Ferromagnetic pinning centres in superconductors form much deeper potential wells than equivalent insulating or metallic non-superconducting inclusions. However, the resultant pinning forces arising from magnetic inclusions are low because the magnetic interaction takes place over the length scale of the magnetic penetration depth which is large in technological superconductors. Nonetheless, we show that a magnetic inclusion can also reduce the Lorentz force on a vortex, yielding a substantially enhanced critical current density for a given pinning force. We calculate this enhancement for a single vortex pinned by a paramagnetic cylinder as well as a vortex lattice interacting with magnetic inclusions, and find that the inclusion of ferromagnetic particles or rods offers a practical means of enhancing the critical currents in oxide high temperature superconductors.

Local eddy current measurements in pulsed fields

Energy Technology Data Exchange (ETDEWEB)

Espina-Hernandez, J.H. [SEPI-Electronica, ESIME-IPN, UPALM Edif. ' Z' . Zacatenco, Mexico DF 07738 (Mexico)], E-mail: jhespina@gmail.com; Groessinger, R. [Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10, A-1040 Vienna (Austria); Hallen, J.M. [Departamento de Ingenieria Metalurgica, IPN-ESIQIE, UPALM Edif. 7, Zacatenco, Mexico DF 07738 (Mexico)

2008-07-15

This work presents new eddy current measurements in pulsed fields. A commercial point pick-up coil is used to detect the induction signal along the radius of Cu and Al samples with cylindrical shape and diameters between 5 and 35 mm. Local eddy current measurements were performed on the surface of conducting materials due to the small dimensions of the coil. A simple electrical circuit, used as a model, is proposed to describe the local eddy current effect in pulsed fields. The proposed model allows to calculate the phase shift angle between the signal proportional to eddy currents and the applied external field in a pulsed field magnetometer.

Van der Waals Forces and Photon-Less Effective Field Theory

International Nuclear Information System (INIS)

Arriola, E.R.

2011-01-01

In the ultra-cold regime Van der Waals forces between neutral atoms can be represented by short range effective interactions. We show that universal low energy scaling features of the underlying vdW long range force stemming from two photon exchange impose restrictions on an Effective Field Theory without explicit photons. The role of naively redundant operators, relevant to the definition of three body forces, is also analyzed. (author)

Explicit polarization: a quantum mechanical framework for developing next generation force fields.

Science.gov (United States)

Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

2014-09-16

Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples

Force Balance and Substorm Effects in the Magnetotail

Science.gov (United States)

Kaufmann, Richard L.; Larson, Douglas J.; Kontodinas, Ioannis D.; Ball, Bryan M.

1997-01-01

A model of the quiet time middle magnetotail is developed using a consistent orbit tracing technique. The momentum equation is used to calculate geocentric solar magnetospheric components of the particle and electromagnetic forces throughout the current sheet. Ions generate the dominant x and z force components. Electron and ion forces almost cancel in the y direction because the two species drift earthward at comparable speeds. The force viewpoint is applied to a study of some substorm processes. Generation of the rapid flows seen during substorm injection and bursty bulk flow events implies substantial force imbalances. The formation of a substorm diversion loop is one cause of changes in the magnetic field and therefore in the electromagnetic force. It is found that larger forces are produced when the cross-tail current is diverted to the ionosphere than would be produced if the entire tail current system simply decreased. Plasma is accelerated while the forces are unbalanced resulting in field lines within a diversion loop becoming more dipolar. Field lines become more stretched and the plasma sheet becomes thinner outside a diversion loop. Mechanisms that require thin current sheets to produce current disruption then can create additional diversion loops in the newly thinned regions. This process may be important during multiple expansion substorms and in differentiating pseudoexpansions from full substorms. It is found that the tail field model used here can be generated by a variety of particle distribution functions. However, for a given energy distribution the mixture of particle mirror or reflection points is constrained by the consistency requirement. The study of uniqueness also leads to the development of a technique to select guiding center electrons that will produce charge neutrality all along a flux tube containing nonguiding center ions without the imposition of a parallel electric field.

On a role of the Bsub(z) component of interplanetary magnetic field in a force balance in the day time magnetopause

International Nuclear Information System (INIS)

Kuznetsova, T.V.

1980-01-01

The role of interplanetary magnetic field (IMF) in the force balance in the day time magnetopause is discussed. The effect of the circular DR-current on the balance of pressures in the magnetopause is taken into account in the calculations. It is shown that IMF plays a significant role in the balance of forces in the day time magnetopause. The ratio of magnetic pressure to the thermal pressure of solar wind in subsolar point is k=0.5. The field observed in magnetosphere near the neutral line is lower by the value of transition region field. All the conclusions are obtained for Bsub(z) [ru

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

Science.gov (United States)

1968-03-01

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

Effects of polar field-aligned currents on the distribution of the electric field and current in the middle and low latitudes ionosphere

International Nuclear Information System (INIS)

Maekawa, Koichiro

1978-01-01

According to the analysis of the magnetic records from the Triad satellite, it has been found that there are two regions of the field-aligned current of magnetospheric origin along the auroral oval; Region 1 in higher latitude and Region 2 in lower latitude. These currents seem to have important effect on the distribution of electric field and current in the ionosphere, in addition to the Sq electric field and current of ionospheric origin. The global current systems generated by the field-aligned current were calculated, using some simplified ionospheric models. The effect of the field-aligned current on the distribution of electric field and current of the ionosphere at middle and low latitudes was investigated. (Yoshimori, M.)

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

Science.gov (United States)

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

2010-01-01

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

Radiation reaction force and unification of electromagnetic and gravitational fields

International Nuclear Information System (INIS)

Lo, C.Y.; Goldstein, G.R.; Napier, A.

1981-04-01

A unified theory of electromagnetic and gravitational fields should modify classical electrodynamics such that the radiation reaction force is accounted for. The analysis leads to a five-dimensional unified theory of five variables. The theory is supported by showing that, for the case of a charged particle moving in a constant magnetic field, the radiation reaction force is indeed included. Moreover, this example shows explicitly that physical changes are associated with the fifth variable. Thus, the notion of a physical five-dimensional space should be seriously taken into consideration

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

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.

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

Science.gov (United States)

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

2017-09-05

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

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

International Nuclear Information System (INIS)

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

2016-01-01

An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. 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%

Electromotive force analysis of current transformer during lightning surge inflow using Fourier series expansion

Directory of Open Access Journals (Sweden)

Youngsun Kim

2017-05-01

Full Text Available The most common structure used for current transformers (CTs consists of secondary windings around a ferromagnetic core past the primary current being measured. A CT used as a surge protection device (SPD may experience large inrushes of current, like surges. However, when a large current flows into the primary winding, measuring the magnitude of the current is difficult because the ferromagnetic core becomes magnetically saturated. Several approaches to reduce the saturation effect are described in the literature. A Rogowski coil is representative of several devices that measure large currents. It is an electrical device that measures alternating current (AC or high-frequency current. However, such devices are very expensive in application. In addition, the volume of a CT must be increased to measure sufficiently large currents, but for installation spaces that are too small, other methods must be used. To solve this problem, it is necessary to analyze the magnetic field and electromotive force (EMF characteristics when designing a CT. Thus, we proposed an analysis method for the CT under an inrush current using the time-domain finite element method (TDFEM. The input source current of a surge waveform is expanded by a Fourier series to obtain an instantaneous value. An FEM model of the device is derived in a two-dimensional system and coupled with EMF circuits. The time-derivative term in the differential equation is solved in each time step by the finite difference method. It is concluded that the proposed algorithm is useful for analyzing CT characteristics, including the field distribution. Consequently, the proposed algorithm yields a reference for obtaining the effects of design parameters and magnetic materials for special shapes and sizes before the CT is designed and manufactured.

Electromotive force analysis of current transformer during lightning surge inflow using Fourier series expansion

Science.gov (United States)

Kim, Youngsun

2017-05-01

The most common structure used for current transformers (CTs) consists of secondary windings around a ferromagnetic core past the primary current being measured. A CT used as a surge protection device (SPD) may experience large inrushes of current, like surges. However, when a large current flows into the primary winding, measuring the magnitude of the current is difficult because the ferromagnetic core becomes magnetically saturated. Several approaches to reduce the saturation effect are described in the literature. A Rogowski coil is representative of several devices that measure large currents. It is an electrical device that measures alternating current (AC) or high-frequency current. However, such devices are very expensive in application. In addition, the volume of a CT must be increased to measure sufficiently large currents, but for installation spaces that are too small, other methods must be used. To solve this problem, it is necessary to analyze the magnetic field and electromotive force (EMF) characteristics when designing a CT. Thus, we proposed an analysis method for the CT under an inrush current using the time-domain finite element method (TDFEM). The input source current of a surge waveform is expanded by a Fourier series to obtain an instantaneous value. An FEM model of the device is derived in a two-dimensional system and coupled with EMF circuits. The time-derivative term in the differential equation is solved in each time step by the finite difference method. It is concluded that the proposed algorithm is useful for analyzing CT characteristics, including the field distribution. Consequently, the proposed algorithm yields a reference for obtaining the effects of design parameters and magnetic materials for special shapes and sizes before the CT is designed and manufactured.

Rotating field current drive in spherical plasmas

International Nuclear Information System (INIS)

Brotherton-Ratcliffe, D.; Storer, R.G.

1988-01-01

The technique of driving a steady Hall current in plasmas using a rotating magnetic field is studied both numerically and analytically in the approximation of negligible ion flow. A spherical plasma bounded by an insulating wall and immersed in a uniform magnetic field which has both a rotating component (for current drive) and a constant ''vertical'' component (for MHD equilibrium) is considered. The problem is formulated in terms of an expansion of field quantities in vector spherical harmonics. The numerical code SPHERE solves the resulting pseudo-harmonic equations by a multiple shooting technique. The results presented, in addition to being relevant to non-inductive current drive generally, have a direct relevance to the rotamak experiments. For the case of no applied vertical field the steady state toroidal current driven by the rotating field per unit volume of plasma is several times less than in the long cylinder limit for a plasma of the same density, resistivity and radius. The application of a vertical field, which for certain parameter regimes gives rise to a compact torus configuration, improves the current drive dramatically and in many cases gives ''better'' current drive than the long cylinder limit. This result is also predicted by a second order perturbation analysis of the pseudo-harmonic equations. A steady state toroidal field is observed which appears consistent with experimental observations in rotamaks regarding magnitude and spatial dependence. This is an advance over previous analytical theory which predicted an oppositely directed toroidal field of undefined magnitude. (author)

Nonequilibrium forces between atoms and dielectrics mediated by a quantum field

International Nuclear Information System (INIS)

Behunin, Ryan O.; Hu, Bei-Lok

2011-01-01

In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three-dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators coupled to a reservoir. We assume no direct interaction between the atom and the medium but there exist mutual influences transmitted via a common electromagnetic field. By employing concepts and techniques of open quantum systems we introduce coarse-graining to the physical variables--the medium, the quantum field, and the atom's internal degrees of freedom, in that order--to extract their averaged effects from the lowest tier progressively to the top tier. The first tier of coarse-graining provides the averaged effect of the medium upon the field, quantified by a complex permittivity (in the frequency domain) describing the response of the dielectric to the field in addition to its back action on the field through a stochastic forcing term. The last tier of coarse-graining over the atom's internal degrees of freedom results in an equation of motion for the atom's center of mass from which we can derive the force on the atom. Our nonequilibrium formulation provides a fully dynamical description of the atom's motion including back-action effects from all other relevant variables concerned. In the long-time limit we recover the known results for the atom-dielectric force when the combined system is in equilibrium or in a nonequilibrium stationary state.

The force-free configuration of flux ropes in geomagnetotail: Cluster observations

Science.gov (United States)

Yang, Y. Y.; Shen, C.; Zhang, Y. C.; Rong, Z. J.; Li, X.; Dunlop, M.; Ma, Y. H.; Liu, Z. X.; Carr, C. M.; Rème, H.

2014-08-01

Unambiguous knowledge of magnetic field structure and the electric current distribution is critical for understanding the origin, evolution, and related dynamic properties of magnetic flux ropes (MFRs). In this paper, a survey of 13 MFRs in the Earth's magnetotail are conducted by Cluster multipoint analysis, so that their force-free feature, i.e., the kind of magnetic field structure satisfying J × B = 0, can be probed directly. It is showed that the selected flux ropes with the bipolar signature of the south-north magnetic field component generally lie near the equatorial plane, as expected, and that the magnetic field gradient is rather weak near the axis center, where the curvature radius is large. The current density (up to several tens of nA/m2) reaches their maximum values as the center is approached. It is found that the stronger the current density, the smaller the angles between the magnetic field and current in MFRs. The direct observations show that only quasi force-free structure is observed, and it tends to appear in the low plasma beta regime (in agreement with the theoretic results). The quasi force-free region is generally found to be embedded in the central portion of the MFRs, where the current is approximately field aligned and proportional to the strength of core field. It is shown that ~60% of surveyed MFRs can be globally approximated as force free. The force-free factor α is found to be nonconstantly varied through the quasi force-free MFR, suggesting that the force-free structure is nonlinear.

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...

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 B_x and B_y 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 B_z 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.

Force and light tuning vertical tunneling current in the atomic layered MoS2.

Science.gov (United States)

Li, Feng; Lu, Zhixing; Lan, Yann-Wen; Jiao, Liying; Xu, Minxuan; Zhu, Xiaoyang; Zhang, Xiankun; Wu, Hualin; Qi, Junjie

2018-07-06

In this work, the vertical electrical transport behavior of bilayer MoS 2 under the coupling of force and light was explored by the use of conductive atomic force microscopy. We found that the current-voltage behavior across the tip-MoS 2 -Pt junction is a tunneling current that can be well fitted by a Simmons approximation. The transport behavior is direct tunneling at low bias and Fowler-Nordheim tunneling at high bias, and the transition voltage and tunnel barrier height are extracted. The effect of force and light on the effective band gap of the junction is investigated. Furthermore, the source-drain current drops surprisingly when we continually increase the force, and the dropping point is altered by the provided light. This mechanism is responsible for the tuning of tunneling barrier height and width by force and light. These results provide a new way to design devices that take advantage of ultrathin two-dimensional materials. Ultrashort channel length electronic components that possess tunneling current are important for establishing high-efficiency electronic and optoelectronic systems.

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...... of the TS geometry on the flexibility of the system has been probed by fixing layers of atoms around the active site and using increasingly larger nonbonded cutoffs. The variability over the 20 structures is found to decrease as the system is made more flexible. Relative energies have been calculated...... 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...

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 λ_e, 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 λ_e. On larger scales, the evolution of B (and hence also of ∇×B is governed by

Development of a reactive force field for iron-oxyhydroxide systems.

Science.gov (United States)

Aryanpour, Masoud; van Duin, Adri C T; Kubicki, James D

2010-06-03

We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.

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...

Martini Coarse-Grained Force Field : Extension to DNA

NARCIS (Netherlands)

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

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

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

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

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.

Building machine learning force fields for nanoclusters

Science.gov (United States)

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

2018-06-01

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

Nonequivalence of the magnetostatic potential energy corresponding to the Ampère and Grassmann current element force formulas

International Nuclear Information System (INIS)

Minteer, Timothy M

2013-01-01

The equivalence of the Ampère and Grassmann (Biot–Savart/Lorentz) current element force formulas is well established. However, when the magnetostatic potential energy corresponding to these force formulas is evaluated, the formulas are found to be nonequivalent. The historical current element force formulas are first presented. The magnetostatic potential energy corresponding to these historical current element force formulas are then analysed. The end result establishes the Grassmann and Neumann current element force formulas as the only commonly referenced formulas giving the correct magnetostatic potential energy for circuital currents. (paper)

A levitation force and magnetic field distribution measurement system in three dimensions

International Nuclear Information System (INIS)

Yang, W.M.; Chao, X.X.; Shu, Z.B.; Zhu, S.H.; Wu, X.L.; Bian, X.B.; Liu, P.

2006-01-01

A levitation force and magnetic field distribution measurement system in three dimension has been designed and constructed, which can be used for the levitation force measurement between a superconductor and a magnet, or magnet to magnet in three dimensions; and for the measurement of magnetic field distribution in three dimensions according to your need in space. It can also give out the dynamical changing result of magnetic field density with time during levitation force measurement. If we change the sensor of the detector of the measurement system, it also can be used for other kinds of measurement of physical properties. It is a good device for the measurement of magnetic properties of materials. In addition the device can also be used to work at carving in three dimensions

Field emission current from a junction field-effect transistor

International Nuclear Information System (INIS)

Monshipouri, Mahta; Abdi, Yaser

2015-01-01

Fabrication of a titanium dioxide/carbon nanotube (TiO 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 2 nanoparticles 2–5 nm in size, using an atmospheric pressure CVD technique. In this device, TiO 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 2 /CNT hetero-structure is also investigated, and well modeled

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.

Generation of zonal magnetic fields by drift waves in a current carrying nonuniform magnetoplasma

International Nuclear Information System (INIS)

Shukla, Nitin; Shukla, P.K.

2010-01-01

It is shown that zonal magnetic fields (ZMFs) can be nonlinearly excited by incoherent drift waves (DWs) in a current carrying nonuniform magnetoplasma. The dynamics of incoherent DWs in the presence of ZMFs is governed by a wave-kinetic equation. The governing equation for ZMFs in the presence of nonlinear advection force of the DWs is obtained from the parallel component of the electron momentum equation and the Faraday law. Standard techniques are used to derive a nonlinear dispersion relation, which depicts instability via which ZMFs are excited in plasmas. ZMFs may inhibit the turbulent cross-field particle and energy transport in a nonuniform magnetoplasma.

Sultan - forced flow, high field test facility

International Nuclear Information System (INIS)

Horvath, I.; Vecsey, G.; Weymuth, P.; Zellweger, J.

1981-01-01

Three European laboratories: CNEN (Frascati, I) ECN (Petten, NL) and SIN (Villigen, CH) decided to coordinate their development efforts and to install a common high field forced flow test facility at Villigen Switzerland. The test facility SULTAN (Supraleiter Testanlage) is presently under construction. As a first step, an 8T/1m bore solenoid with cryogenic periphery will be ready in 1981. The cryogenic system, data acquisition system and power supplies which are contributed by SIN are described. Experimental feasibilities, including cooling, and instrumentation are reviewed. Progress of components and facility construction is described. Planned extension of the background field up to 12T by insert coils is outlined. 5 refs

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

Science.gov (United States)

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

2018-04-10

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

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

Science.gov (United States)

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

2018-04-01

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

The impact of capacitor bank inrush current on field emission current in vacuum

NARCIS (Netherlands)

Koochack-Zadeh, M.; Hinrichsen, V.; Smeets, R.P.P.; Lawall, A.

2010-01-01

Field emission current measurements during the recovery voltage are investigated to understand the origin of restrikes in vacuum interrupters in case of the interruption of capacitive loads. Measurement and analysis of very small field emission currents (0.01 - 1 mA) from the current zero crossing

Wind Forced Variability in Eddy Formation, Eddy Shedding, and the Separation of the East Australian Current

Science.gov (United States)

Bull, Christopher Y. S.; Kiss, Andrew E.; Jourdain, Nicolas C.; England, Matthew H.; van Sebille, Erik

2017-12-01

The East Australian Current (EAC), like many other subtropical western boundary currents, is believed to be penetrating further poleward in recent decades. Previous observational and model studies have used steady state dynamics to relate changes in the westerly winds to changes in the separation behavior of the EAC. As yet, little work has been undertaken on the impact of forcing variability on the EAC and Tasman Sea circulation. Here using an eddy-permitting regional ocean model, we present a suite of simulations forced by the same time-mean fields, but with different atmospheric and remote ocean variability. These eddy-permitting results demonstrate the nonlinear response of the EAC to variable, nonstationary inhomogeneous forcing. These simulations show an EAC with high intrinsic variability and stochastic eddy shedding. We show that wind stress variability on time scales shorter than 56 days leads to increases in eddy shedding rates and southward eddy propagation, producing an increased transport and southward reach of the mean EAC extension. We adopt an energetics framework that shows the EAC extension changes to be coincident with an increase in offshore, upstream eddy variance (via increased barotropic instability) and increase in subsurface mean kinetic energy along the length of the EAC. The response of EAC separation to regional variable wind stress has important implications for both past and future climate change studies.

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.

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.

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....

Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

Science.gov (United States)

Furman, David; Dubnikova, Faina; van Duin, Adri; Zeiri, Yehuda; Kosloff, Ronnie

The development of a reactive force field (ReaxFF formalism) for Hydrazoic acid (HN3), a highly sensitive liquid energetic material, is reported. The force field accurately reproduces results of density functional theory (DFT) calculations. The quality and performance of the force field are examined by detailed comparison with DFT calculations related to uni, bi and trimolecular thermal decomposition routes. Reactive molecular dynamics (RMD) simulations are performed to reveal the initial chemical events governing the detonation chemistry of liquid HN3. The outcome of these simulations compares very well with recent results of tight-binding DFT molecular dynamics and thermodynamic calculations. Based on our RMD simulations, predictions were made for the activation energies and volumes in a broad range of temperatures and initial material compressions. Work Supported by The Center of Excellence for Explosives Detection, Mitigation and Response, Department of Homeland Security.

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.

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

Energy Technology Data Exchange (ETDEWEB)

Hölzl, Christoph; Horinek, Dominik, E-mail: dominik.horinek@ur.de [Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040 Regensburg (Germany); Kibies, Patrick; Frach, Roland; Kast, Stefan M., E-mail: stefan.kast@tu-dortmund.de [Physikalische Chemie III, Technische Universität Dortmund, 44227 Dortmund (Germany); Imoto, Sho, E-mail: sho.imoto@theochem.rub.de; Marx, Dominik [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany); Suladze, Saba; Winter, Roland [Physikalische Chemie I, Technische Universität Dortmund, 44227 Dortmund (Germany)

2016-04-14

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

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

2016-04-14

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

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

International Nuclear Information System (INIS)

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

2016-01-01

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.

Quantum mechanical force field for water with explicit electronic polarization.

Science.gov (United States)

Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

2013-08-07

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

Nanosecond field emitted and photo-field emitted current pulses from ZrC tips

International Nuclear Information System (INIS)

Ganter, R.; Bakker, R.J.; Gough, C.; Paraliev, M.; Pedrozzi, M.; Le Pimpec, F.; Rivkin, L.; Wrulich, A.

2006-01-01

In order to find electron sources with low thermal emittance, cathodes based on single tip field emitter are investigated. Maximum peak current, measured from single tip in ZrC with a typical apex radius around 1 μm, are presented. Voltage pulses of 2 ns duration and up to 50 kV amplitude lead to field emission current up to 470 mA from one ZrC tip. Combination of high applied electric field with laser illumination gives the possibility to modulate the emission with laser pulses. Nanoseconds current pulses have been emitted with laser pulses at 1064 nm illuminating a ZrC tip under high-DC electric field. The dependence of photo-field emitted current with the applied voltage can be explained by the Schottky effect

Nanosecond field emitted and photo-field emitted current pulses from ZrC tips

Energy Technology Data Exchange (ETDEWEB)

Ganter, R. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland)]. E-mail: romain.ganter@psi.ch; Bakker, R.J. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Gough, C. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Paraliev, M. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Pedrozzi, M. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Le Pimpec, F. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Rivkin, L. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland); Wrulich, A. [Paul Scherrer Institut, Villigen, CH 5232 (Switzerland)

2006-09-15

In order to find electron sources with low thermal emittance, cathodes based on single tip field emitter are investigated. Maximum peak current, measured from single tip in ZrC with a typical apex radius around 1 {mu}m, are presented. Voltage pulses of 2 ns duration and up to 50 kV amplitude lead to field emission current up to 470 mA from one ZrC tip. Combination of high applied electric field with laser illumination gives the possibility to modulate the emission with laser pulses. Nanoseconds current pulses have been emitted with laser pulses at 1064 nm illuminating a ZrC tip under high-DC electric field. The dependence of photo-field emitted current with the applied voltage can be explained by the Schottky effect.

Electric fields in plasmas under pulsed currents

International Nuclear Information System (INIS)

Tsigutkin, K.; Doron, R.; Stambulchik, E.; Bernshtam, V.; Maron, Y.; Fruchtman, A.; Commisso, R. J.

2007-01-01

Electric fields in a plasma that conducts a high-current pulse are measured as a function of time and space. The experiment is performed using a coaxial configuration, in which a current rising to 160 kA in 100 ns is conducted through a plasma that prefills the region between two coaxial electrodes. The electric field is determined using laser spectroscopy and line-shape analysis. Plasma doping allows for three-dimensional spatially resolved measurements. The measured peak magnitude and propagation velocity of the electric field is found to match those of the Hall electric field, inferred from the magnetic-field front propagation measured previously

The growth of the concept of forces and fields

International Nuclear Information System (INIS)

Mukherji, Visvapriya

1979-01-01

The history and development of the concept of forces and fields in nature as was existing since two millenia ago to the ones that are being proposed and modified in the present day schools of field theorists have been traced. The concepts of Aristotle, Galileo, Democritus, Roemer, Newton, etc. which are considered classical in nature are outlined. The modern idea of field theories which owes its origin to the hypothesis propounded by Euler and the later developments by Laplace, Kelvin and Maxwell are described. Finally, Einstein's theory of relativity which projected a very novel interpretation of the gravitational field has also been explained in brief. Some of the hitherto unanswered questions in the field are also posed. (K.B.)

Alfven-wave current drive and magnetic field stochasticity

International Nuclear Information System (INIS)

Litwin, C.; Hegna, C.C.

1993-01-01

Propagating Alfven waves can generate parallel current through an alpha effect. In resistive MHD however, the dynamo field is proportional to resistivity and as such cannot drive significant currents for realistic parameters. In the search for an enhancement of this effect the authors investigate the role of magnetic field stochasticity. They show that the presence of a stochastic magnetic field, either spontaneously generated by instabilities or induced externally, can enhance the alpha effect of the wave. This enhancement is caused by an increased wave dissipation due to both current diffusion and filamentation. For the range of parameters of current drive experiments at Phaedrus-T tokamak, a moderate field stochasticity leads to significant modifications in the loop voltage

Calculation of the radiation force on a cylinder in a standing wave acoustic field

Energy Technology Data Exchange (ETDEWEB)

Haydock, David [Unilever R and D Colworth, Sharnbrook, Bedford MK44 1LQ (United Kingdom); Department of Physics, Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP (United Kingdom)

2005-04-15

We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space.

Calculation of the radiation force on a cylinder in a standing wave acoustic field

International Nuclear Information System (INIS)

Haydock, David

2005-01-01

We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space

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

Calibration of magnetic force microscopy tips by using nanoscale current-carrying parallel wires

International Nuclear Information System (INIS)

Kebe, Th.; Carl, A.

2004-01-01

Experimental results on the characterization of commercially available magnetic force microscopy (MFM) thin film tips as a function of an external magnetic field are presented. Magnetic stray fields with a definitive z-component (perpendicular to the substrate) and a magnetic field strength of up to H z =±45 Oe are produced with current carrying parallel nanowires with a thickness of t=60 nm, which are fabricated by electron-beam lithography. The magnetic fields are generated by electrical dc-currents of up to ±6 mA which are directed antiparallel through the nanowires. The geometry and the dimensions of the nanowires are systematically varied by choosing different wire widths w as well as separations b between the parallel wires for two different sets of samples. On the one hand, the wire width w is varied within 380 nm< w<2460 nm while the separation b≅450 nm between the wires is kept constant. On the other hand the separation b between the parallel wires is varied within 120 nm< b<5100 nm, while the wire width w=960 nm is kept constant. For all the geometrical configurations of parallel wires the resulting magnetic contrast is imaged by MFM at various tip lift-heights. By treating the MFM tip as a point probe, the analysis of the image contrast as a function of both the magnetic field strength and the tip lift height allows one to quantitatively determine the effective magnetic dipole and monopole moments of the tip as well as their imaginary locations within the real physical tip. Our systematic study quantitatively relates the above point-probe parameters to (i) the dimensions of the parallel wires and (ii) to the characteristic decay length of the z-component of the magnetic field of parallel wires. From this the effective tip-volume of the real thin film tip is determined which is relevant in MFM-imaging. Our results confirm the reliability of earlier tip calibration schemes for which nanofabricated current carrying rings were used instead of parallel

Volume pinning force and upper critical field of irradiated Nb3Sn

International Nuclear Information System (INIS)

Maier, P.; Seibt, E.

1981-01-01

Irradiation by neutrons and ions in A15 superconductors (Nb 3 Sn, V 3 Ga) exerts a stronger influence on the pinning behavior than in nonordered alloys (NbTi). In this work it is shown for deuteron irradiated Nb 3 /Sn wires prepared by the bronze process that the dose curve of the volume pinning force P/sub V/ can be conveniently described by a sum of two terms, due to the grain boundary pinning and to the radiation pinning, respectively. After deduction of the contribution by the radiation-induced pinning centers, good agreement is obtained between the measured P/sub V/ values and those calculated using the upper critical field B/sub c/2 and the transition temperature T/sub c/ on the basis of the irradiation fluence. The use of a theoretical relationship between B/sub c/2 and T/sub c/ is supported by measured values. Application to multifilamentary superconductors with high current carrying capabilities simplifies the calculation of P/sub V/, since the radiation induced volume pinning force can be neglected

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.

2014-12-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Fan, Zhaochuan; Vlugt, Thijs J. H., E-mail: t.j.h.vlugt@tudelft.nl [Process and Energy Department, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft,The Netherlands (Netherlands); Koster, Rik S.; Fang, Changming; Huis, Marijn A. van [Debye Institute for Nanomaterials Science and Center for Extreme Matter and Emergent Phenomena, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Wang, Shuaiwei [Institute of Nanostructured Functional Materials, Huanghe Science and Technology College, Zhengzhou, Henan 450006 (China); Yalcin, Anil O.; Tichelaar, Frans D.; Zandbergen, Henny W. [Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands)

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.

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

Science.gov (United States)

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

1977-01-01

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

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....... We find that the existence and geometry of the polar cap is closely connected to the IMF By 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...... both on open and closed field lines and are created by the shear of the newly reconnected field lines against the mantle field as they are convected tailward by the solar wind. When the IMF rotates from northward toward east, the magnetospheric mapping regions of the NBZ currents likewise rotates...

Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations.

Science.gov (United States)

Dokur, Derya; Keskin, Seda

2018-02-14

Metal-organic frameworks (MOFs) have been considered as highly promising materials for adsorption-based CO 2 separations. The number of synthesized MOFs has been increasing very rapidly. High-throughput molecular simulations are very useful to screen large numbers of MOFs in order to identify the most promising adsorbents prior to extensive experimental studies. Results of molecular simulations depend on the force field used to define the interactions between gas molecules and MOFs. Choosing the appropriate force field for MOFs is essential to make reliable predictions about the materials' performance. In this work, we performed two sets of molecular simulations using the two widely used generic force fields, Dreiding and UFF, and obtained adsorption data of CO 2 /H 2 , CO 2 /N 2 , and CO 2 /CH 4 mixtures in 100 different MOF structures. Using this adsorption data, several adsorbent evaluation metrics including selectivity, working capacity, sorbent selection parameter, and percent regenerability were computed for each MOF. MOFs were then ranked based on these evaluation metrics, and top performing materials were identified. We then examined the sensitivity of the MOF rankings to the force field type. Our results showed that although there are significant quantitative differences between some adsorbent evaluation metrics computed using different force fields, rankings of the top MOF adsorbents for CO 2 separations are generally similar: 8, 8, and 9 out of the top 10 most selective MOFs were found to be identical in the ranking for CO 2 /H 2 , CO 2 /N 2 , and CO 2 /CH 4 separations using Dreiding and UFF. We finally suggested a force field factor depending on the energy parameters of atoms present in the MOFs to quantify the robustness of the simulation results to the force field selection. This easily computable factor will be highly useful to determine whether the results are sensitive to the force field type or not prior to performing computationally demanding

High field, low current operation of engineering test reactors

International Nuclear Information System (INIS)

Schwartz, J.; Cohn, D.R.; Bromberg, L.; Williams, J.E.C.

1987-06-01

Steady state engineering test reactors with high field, low current operation are investigated and compared to high current, lower field concepts. Illustrative high field ETR parameters are R = 3 m, α ∼ 0.5 m, B ∼ 10 T, β = 2.2% and I = 4 MA. For similar wall loading the fusion power of an illustrative high field, low current concept could be about 50% that of a lower field device like TIBER II. This reduction could lead to a 50% decrease in tritium consumption, resulting in a substantial decrease in operating cost. Furthermore, high field operation could lead to substantially reduced current drive requirements and cost. A reduction in current drive source power on the order of 40 to 50 MW may be attainable relative to a lower field, high current design like TIBER II implying a possible cost savings on the order of $200 M. If current drive is less efficient than assumed, the savings could be even greater. Through larger β/sub p/ and aspect ratio, greater prospects for bootstrap current operation also exist. Further savings would be obtained from the reduced size of the first wall/blanket/shield system. The effects of high fields on magnet costs are very dependent on technological assumptions. Further improvements in the future may lie with advances in superconducting and structural materials

ON ESTIMATING FORCE-FREENESS BASED ON OBSERVED MAGNETOGRAMS

International Nuclear Information System (INIS)

Zhang, X. M.; Zhang, M.; Su, J. T.

2017-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Lerche, I. [Institut für Geowissenschaften, Naturwissenschaftliche Fakultät III, Martin-Luther Universität, D-06099 Halle (Germany); Low, B. C. [High Altitude Observatory, National Center for Atmospheric Research, Boulder, Colorado 80307 (United States)

2014-10-15

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

Light-field-driven currents in graphene

Science.gov (United States)

Higuchi, Takuya; Heide, Christian; Ullmann, Konrad; Weber, Heiko B.; Hommelhoff, Peter

2017-10-01

The ability to steer electrons using the strong electromagnetic field of light has opened up the possibility of controlling electron dynamics on the sub-femtosecond (less than 10-15 seconds) timescale. In dielectrics and semiconductors, various light-field-driven effects have been explored, including high-harmonic generation, sub-optical-cycle interband population transfer and the non-perturbative change of the transient polarizability. In contrast, much less is known about light-field-driven electron dynamics in narrow-bandgap systems or in conductors, in which screening due to free carriers or light absorption hinders the application of strong optical fields. Graphene is a promising platform with which to achieve light-field-driven control of electrons in a conducting material, because of its broadband and ultrafast optical response, weak screening and high damage threshold. Here we show that a current induced in monolayer graphene by two-cycle laser pulses is sensitive to the electric-field waveform, that is, to the exact shape of the optical carrier field of the pulse, which is controlled by the carrier-envelope phase, with a precision on the attosecond (10-18 seconds) timescale. Such a current, dependent on the carrier-envelope phase, shows a striking reversal of the direction of the current as a function of the driving field amplitude at about two volts per nanometre. This reversal indicates a transition of light-matter interaction from the weak-field (photon-driven) regime to the strong-field (light-field-driven) regime, where the intraband dynamics influence interband transitions. We show that in this strong-field regime the electron dynamics are governed by sub-optical-cycle Landau-Zener-Stückelberg interference, composed of coherent repeated Landau-Zener transitions on the femtosecond timescale. Furthermore, the influence of this sub-optical-cycle interference can be controlled with the laser polarization state. These coherent electron dynamics in

Field and current amplification in the SSPX spheromak

International Nuclear Information System (INIS)

Hill, D.N. . hilld@llnl.gov; Bulmer, R.H.; Cohen, B.I.

2003-01-01

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, e >∼4% and core χ e ∼30m 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. (author)

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...

Force balance near an X line along which E x J is less than 0. [plasma transfer from closed to open field lines in geomagnetic tail

Science.gov (United States)

Lyons, L. R.; Pridmore-Brown, D. C.

1992-01-01

Conditions for which particle motion within the current sheet in the vicinity of an X line can give a current in the direction appropriate for E x J is less than 0. The way in which the balance between gyroviscosity and the electric force along an X line is maintained for any E x J is shown. It is concluded that observational evidence for the occasional existence of E x J is less than 0 along an X line provides support for the suggestion that collisionless graviscosity, rather than resistivity, balances the electric force along an X line. It is found that there is a maximum electric field magnitude for particles to be able to carry a significant current. For parameters typical of the distant magnetotail, the critical electric field magnitude was found to be about 0.15 mV/m, which is of the order of, though somewhat less than, the potential electric field magnitudes expected in the magnetotail. This maximum allowable field magnitude is about the same for protons as it is for electrons in the magnetotail.

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

Energy Technology Data Exchange (ETDEWEB)

Sun, Jiajia [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Shi, Zongqian, E-mail: zqshi@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Jia, Shenli [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 Xianning West Road, Xi’an, Shaanxi Province 710049 (China); Zhang, Pengbo [Department of Anesthesiology, Second Affiliated Hospital of Xi’an Jiaotong University School of Medicine, No.157 West 5 Road, Xi’an, Shaanxi Province 710004 (China)

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. - Highlights: • We compare the results of the ECS method and FEA method with the commercial software, Ansys. • We analyze the physic mechanism of the oscillating motion of the particles in the presence of an oscillating magnet. • We discuss the influence of the oscillating amplitude of the magnet on the behavior of the particle.

Field-aligned currents near the magnetosphere boundary

International Nuclear Information System (INIS)

Hones, E.W. Jr.

1984-01-01

This paper describes present thinking about the structure of magnetospheric boundary layers and their roles in the generation of the field-aligned currents that are observed in the polar regions. A principal effect of the momentum loss by magnetosheath plasma to the magnetosphere boundary regions just within the magnetopause, whether it be by a diffusive process or by magnetic reconnection, is the tailward pulling of the surface flux tubes relative to those deeper below the surface. The dayside region 1 currents at low altitudes flow along field lines in the resulting regions of magnetic shear. The direction of the shear and its magnitude, actually measured in the boundary region, confirm that the polarities and intensities of the dayside region 1 currents can be accounted for by this process. The low latitude boundary layer, formerly thought to be threaded entirely by closed field lines, now appears to contain at least some open field lines, newly reconnected, that are in the process of being swept into the high latitude tail to form the plasma mantle. The open flux tubes of the flux transfer events, thought to be the product of patchy reconnection have a spiral magnetic structure whose helicity is such as to suggest currents having the polarities of the region 1 currents. 13 references

Field-aligned currents near the magnetosphere boundary

International Nuclear Information System (INIS)

Hones, E.W. Jr.

1983-01-01

This paper reviews present thinking about the structure of magnetospheric boundary layers and their roles in the generation of the field-aligned currents that are observed in the polar regions. A principal effect of the momentum loss by magnetosheath plasma to the magnetosphere boundary regions just within the magnetopause, whether it be by a diffusive process or by magnetic reconnection, is the tailward pulling of surface flux tubes relative to those deeper below the surface. The dayside region 1 currents at low altitudes flow along field lines in the resulting regions of magnetic shear. The direction of the shear and its magnitude, measured in the boundary region, confirm tht the polarities and intensities of the dayside region 1 currents can be accounted for by this process. The low latitude boundary layer, formerly thought to be threaded entirely by closed field lines, now appears to contain at least some open field lines, newly reconnected, that are in the process of being swept into the high latitude tail to form the plasma mantle. The open flux tubes of the flux transfer events, thought to be the product of patchy reconnection have a spiral magnetic structure whose helicity is such as to suggest currents having the polarities of the region 1 currents

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.

Self-consistent Optomechanical Dynamics and Radiation Forces in Thermal Light Fields

International Nuclear Information System (INIS)

Sonnleitner, M.

2014-01-01

We discuss two different aspects of the mechanical interaction between neutral matter and electromagnetic radiation.The first part addresses the complex dynamics of an elastic dielectric deformed by optical forces. To do so we use a one-dimensional model describing the medium by an array of beam splitters such that the interaction with the incident waves can be described with a transfer-matrix approach. Since the force on each individual beam splitter is known we thus obtain the correct volumetric force density inside the medium. Sending a light field through an initially homogeneous dielectric then results in density modulations which in turn alter the optical properties of this medium.The second part is concerned with mechanical light-effects on atoms in thermal radiation fields. At hand of a generic setup of an atom interacting with a hot sphere emitting blackbody radiation we show that the emerging gradient force may surpass gravity by several orders of magnitude. The strength of the repulsive scattering force strongly depends on the spectrum of the involved atoms and can be neglected in some setups. A special emphasis lies on possible implications on astrophysical scenarios where the interactions between heated dust and atoms, molecules or nanoparticles are of crucial interest. (author) [de

Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.

Science.gov (United States)

Saito, Minoru; Okazaki, Isao

2009-12-01

The Psi and Phi torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force-field parameters for Psi and Phi torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein-sugar and protein-inhibitor complexes. First, we extracted the Psi or Phi torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force-field components except for the Psi or Phi torsion angle. The Psi and Phi energy components extracted (hereafter called "the remaining energy components") were calculated for simple sugar models and plotted as functions of the Psi and Phi angles. The remaining energy component curves of Psi and Phi were well represented by the torsion force-field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force-field parameters and to confirm its compatibility with other force-fields, we calculated adiabatic potential curves as functions of Psi and Phi for the model glycosides by adopting the Psi and Phi force-field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Psi and Phi well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Psi and Phi force-fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force-field. (c) 2009 Wiley Periodicals, Inc.

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.

2015-01-01

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 non-optimal 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. PMID:26181208

Applying inversion techniques to derive source currents and geoelectric fields for geomagnetically induced current calculations

Directory of Open Access Journals (Sweden)

J. S. de Villiers

2014-10-01

Full Text Available This research focuses on the inversion of geomagnetic variation field measurement to obtain source currents in the ionosphere. During a geomagnetic disturbance, the ionospheric currents create magnetic field variations that induce geoelectric fields, which drive geomagnetically induced currents (GIC in power systems. These GIC may disturb the operation of power systems and cause damage to grounded power transformers. The geoelectric fields at any location of interest can be determined from the source currents in the ionosphere through a solution of the forward problem. Line currents running east–west along given surface position are postulated to exist at a certain height above the Earth's surface. This physical arrangement results in the fields on the ground having the magnetic north and down components, and the electric east component. Ionospheric currents are modelled by inverting Fourier integrals (over the wavenumber of elementary geomagnetic fields using the Levenberg–Marquardt technique. The output parameters of the inversion model are the current strength, height and surface position of the ionospheric current system. A ground conductivity structure with five layers from Quebec, Canada, based on the Layered-Earth model is used to obtain the complex skin depth at a given angular frequency. This paper presents preliminary and inversion results based on these structures and simulated geomagnetic fields. The results show some interesting features in the frequency domain. Model parameters obtained through inversion are within 2% of simulated values. This technique has applications for modelling the currents of electrojets at the equator and auroral regions, as well as currents in the magnetosphere.

Electric field and dielectrophoretic force on a dielectric particle chain in a parallel-plate electrode system

International Nuclear Information System (INIS)

Techaumnat, B; Eua-arporn, B; Takuma, T

2004-01-01

This paper presents results of calculations of the electric field and dielectrophoretic force on a dielectric particle chain suspended in a host liquid lying between parallel-plate electrodes. The method of calculation is based on the method of multipole images using the multipole re-expansion technique. We have investigated the effect of the particle permittivity, the tilt angle (between the chain and the applied field) and the chain arrangement on the electric field and force. The results show that the electric field intensification rises in accordance with the increase in the ratio of the particle-to-liquid permittivity, Γ ε . The electric field at the contact point between the particles decreases with increasing tilt angle, while the maximal field at the contact point between the particles and the plate electrodes is almost unchanged. The maximal field can be approximated by a simple formula, which is a quadratic function of Γ ε . The dielectrophoretic force depends significantly on the distance from other particles or an electrode. However, for the tilt angles in this paper, the horizontal force on the upper particle of the chain always has the direction opposite to the shear direction. The maximal horizontal force of a chain varies proportional to (Γ ε - 1) 1.7 if the particles in the chain are still in contact with each other. The approximated force, based on the force on an isolated chain, has been compared with our calculation results. The comparison shows that no approximation model agrees well with our results throughout the range of permittivity ratios

Numerical simulations of plasma equilibrium in a one-dimensional current sheet with a nonzero normal magnetic field component

International Nuclear Information System (INIS)

Mingalev, O. V.; Mingalev, I. V.; Malova, Kh. V.; Zelenyi, L. M.

2007-01-01

The force balance in a thin collisionless current sheet in the Earth's magnetotail with a given constant magnetic field component B z across the sheet is numerically studied for the first time in a self-consistent formulation of the problem. The current sheet is produced by oppositely directed plasma flows propagating from the periphery of the sheet toward the neutral plane. A substantially improved version of a macroparticle numerical model is used that makes it possible to simulate on the order of 10 7 macroparticles even with a personal computer and to calculate equilibrium configurations with a sufficiently low discrete noise level in the first-and second-order moments of the distribution function, which determine the stress tensor elements. Quasisteady configurations were calculated numerically for several sets of plasma parameters in some parts of the magnetotail. The force balance in the sheet was checked by calculating the longitudinal and transverse pressures as well as the elements of the full stress tensor. The stress tensor in the current sheet is found to be nondiagonal and to differ appreciably from the gyrotropic stress tensor in the Chew-Goldberger-Low model, although the Chew-Goldberger-Low theory and numerical calculations yield close results for large distances from the region of reversed magnetic field

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).

ATK-ForceField: a new generation molecular dynamics software package

Science.gov (United States)

Schneider, Julian; Hamaekers, Jan; Chill, Samuel T.; Smidstrup, Søren; Bulin, Johannes; Thesen, Ralph; Blom, Anders; Stokbro, Kurt

2017-12-01

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.

Mechanisms explaining Coulomb's electric force & Lorentz's magnetic force from a classical perspective

Science.gov (United States)

Correnti, Dan S.

2018-06-01

The underlying mechanisms of the fundamental electric and magnetic forces are not clear in current models; they are mainly mathematical constructs. This study examines the underlying physics from a classical viewpoint to explain Coulomb's electric force and Lorentz's magnetic force. This is accomplished by building upon already established physics. Although no new physics is introduced, extension of existing models is made by close examination. We all know that an electron carries a bound cylindrical B-field (CBF) as it translates. Here, we show how the electron CBF plays an intrinsic role in the generation of the electric and magnetic forces.

Special Forces Medical Sergeants' perceptions and beliefs regarding their current medical sustainment program: implications for the field.

Science.gov (United States)

Wilson, Ramey L; DeZee, Kent J

2014-01-01

Special Forces Medical Sergeants (SFMS) are trained to provide trauma and medical care in support of military operations and diplomatic missions throughout the world with indirect physician oversight. This study assessed their perceptions of the current program designed to sustain their medical skills. An Internet-based survey was developed using the constructs of the Theory of Reasoned Action/Planned Behavior and validated through survey best practices. Of the 334 respondents, 92.8% had deployed at least once as an SFMS. Respondents reported spending 4 hours per week sustaining their medical skills and were highly confident that they could perform their duties on a no-notice deployment. On a 5-point, Likert-type response scale, SFMS felt that only slight change is needed to the Special Operations Medical Skills Sustainment Course (mean: 2.17; standard deviation [SD]: 1.05), while moderate change is needed to the Medical Proficiency Training (mean: 2.82; SD: 1.21) and nontrauma modules (mean: 3.02; SD: 1.22). Respondents desire a medical sustainment program that is provided by subject matter experts, involves actual patient care, incorporates new technology, uses hands-on simulation, and is always available. SFMS are challenged to sustain their medical skills in the current operational environment, and barriers to medical training should be minimized to facilitate sustainment training. Changes to the current medical sustainment program should incorporate operator-level perspectives to ensure acceptability and utility but must be balanced with organizational realities. Improving the medical sustainment program will prepare SFMS for the challenges of future missions. 2014.

Relationship of scattering phase shifts to special radiation force conditions for spheres in axisymmetric wave-fields.

Science.gov (United States)

Marston, Philip L; Zhang, Likun

2017-05-01

When investigating the radiation forces on spheres in complicated wave-fields, the interpretation of analytical results can be simplified by retaining the s-function notation and associated phase shifts imported into acoustics from quantum scattering theory. For situations in which dissipation is negligible, as taken to be the case in the present investigation, there is an additional simplification in that partial-wave phase shifts become real numbers that vanish when the partial-wave index becomes large and when the wave-number-sphere-radius product vanishes. By restricting attention to monopole and dipole phase shifts, transitions in the axial radiation force for axisymmetric wave-fields are found to be related to wave-field parameters for traveling and standing Bessel wave-fields by considering the ratio of the phase shifts. For traveling waves, the special force conditions concern negative forces while for standing waves, the special force conditions concern vanishing radiation forces. An intermediate step involves considering the functional dependence on phase shifts. An appendix gives an approximation for zero-force plane standing wave conditions. Connections with early investigations of acoustic levitation are mentioned and some complications associated with viscosity are briefly noted.

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/ .

On deriving the Maxwell stress tensor method for calculating the optical force and torque on an object in harmonic electromagnetic fields

Science.gov (United States)

Ye, Qian; Lin, Haoze

2017-07-01

Though extensively used in calculating optical force and torque acting on a material object illuminated by laser, the Maxwell stress tensor (MST) method follows the electromagnetic linear and angular momentum balance that is usually derived in most textbooks for a continuous volume charge distribution in free space, if not resorting to the application of Noether’s theorem in electrodynamics. To cast the conservation laws into a physically appealing form involving the current densities of linear and angular momentum, on which the MST method is based, the divergence theorem is employed to transform a volume integral into a surface integral. When a material object of finite volume is put into the field, it brings about a discontinuity of field across its surface, due to the presence of induced surface charge and surface current. Ambiguity arises among students in whether the divergence theorem can still be directly used without any justification. By taking into account the effect of the induced surface charge and current, we present a simple pedagogical derivation for the MST method for calculating the optical force and torque on an object immersed in monochromatic optical field, without resorting to Noether’s theorem. Although the results turn out to be identical to those given in the standard textbooks, our derivation avoids the direct use of the divergence theorem on a discontinuous function.

On deriving the Maxwell stress tensor method for calculating the optical force and torque on an object in harmonic electromagnetic fields

International Nuclear Information System (INIS)

Ye, Qian; Lin, Haoze

2017-01-01

Though extensively used in calculating optical force and torque acting on a material object illuminated by laser, the Maxwell stress tensor (MST) method follows the electromagnetic linear and angular momentum balance that is usually derived in most textbooks for a continuous volume charge distribution in free space , if not resorting to the application of Noether’s theorem in electrodynamics. To cast the conservation laws into a physically appealing form involving the current densities of linear and angular momentum, on which the MST method is based, the divergence theorem is employed to transform a volume integral into a surface integral. When a material object of finite volume is put into the field, it brings about a discontinuity of field across its surface, due to the presence of induced surface charge and surface current. Ambiguity arises among students in whether the divergence theorem can still be directly used without any justification. By taking into account the effect of the induced surface charge and current, we present a simple pedagogical derivation for the MST method for calculating the optical force and torque on an object immersed in monochromatic optical field, without resorting to Noether’s theorem. Although the results turn out to be identical to those given in the standard textbooks, our derivation avoids the direct use of the divergence theorem on a discontinuous function. (paper)

New approaches and solutions of the nonlinear force-free field

International Nuclear Information System (INIS)

Xie Baisong; Yin Xintao; Luo Xia

2006-01-01

New approaches to nonlinear force-free field equations are presented and new exact solutions are found analytically. Examples are given and some implications of the results to astrophysical solar plasmas as well as tokamak plasmas are discussed

Spinomotive force induced by a transverse displacement current in a thin metal or doped-semiconductor sheet: Classical and quantum views.

Science.gov (United States)

Hu, Chia-Ren

2004-03-01

We present classical macroscopic, microscopic, and quantum mechanical arguments to show that in a metallic or electron/hole-doped semiconducting sheet thinner than the screening length, a displacement current applied normal to it can induce a spinomotive force along it. The magnitude is weak but clearly detectable. The classical arguments are purely electromagnetic. The quantum argument, based on the Dirac equation, shows that the predicted effect originates from the spin-orbit interaction, but not of the usual kind. That is, it relies on an external electric field, whereas the usual S-O interaction involves the electric field generated by the ions. Because the Dirac equation incorporatesThomas precession, which is due to relativistic kinematics, the quantum prediction is a factor of two smaller than the classical prediction. Replacing the displacement current by a charge current, and one obtains a new source for the spin-Hall effect. Classical macroscopic argument also predicts its existence, but the other two views are controversial.

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.

Quantifying the Attractive Force Exerted on the Pinned Calcium Spiral Waves by Using the Adventive Field

International Nuclear Information System (INIS)

Qiu Kang; Tang Jun; Luo Jin-Ming; Ma Jun

2013-01-01

The cytosolic calcium system is inhomogenous because of the discrete and random distribution of ion channels on the ER membrane. It is well known that the spiral tip can be pinned by the heterogenous area, and the field can detach the spiral from the heterogeneity. We use the adventive field to counteract the attractive force exerting on the calcium spiral wave by the heterogeneity, then the strength of the adventive field is used to quantify the attractive force indirectly. Two factors determining the attractive force are studied. It is found that: (1) the attractive force sharply increases with size of the heterogeneity for small-size heterogeneity, whereas the force increases to a saturated value for large-size heterogeneity; (2) for large-size heterogeneity, the force almost remains constant unless the level of the heterogeneity vanishes, the force decreases to zero linearly and sharply, and for small-size heterogeneity, the force decreases successively with the level of the heterogeneity. Furthermore, it is found that the forces exist only when the spiral tip is very close to the heterogenous area. Our study may shed some light on the control or suppression of the calcium spiral wave

Coupled energy-drift and force-balance equations for high-field hot-carrier transport

International Nuclear Information System (INIS)

Huang, Danhong; Alsing, P.M.; Apostolova, T.; Cardimona, D.A.

2005-01-01

Coupled energy-drift and force-balance equations that contain a frictional force for the center-of-mass motion of electrons are derived for hot-electron transport under a strong dc electric field. The frictional force is found to be related to the net rate of phonon emission, which takes away the momentum of a phonon from an electron during each phonon-emission event. The net rate of phonon emission is determined by the Boltzmann scattering equation, which depends on the distribution of electrons interacting with phonons. The work done by the frictional force is included into the energy-drift equation for the electron-relative scattering motion and is found to increase the thermal energy of the electrons. The importance of the hot-electron effect in the energy-drift term under a strong dc field is demonstrated in reducing the field-dependent drift velocity and mobility. The Doppler shift in the energy conservation of scattering electrons interacting with impurities and phonons is found to lead to an anisotropic distribution of electrons in the momentum space along the field direction. The importance of this anisotropic distribution is demonstrated through a comparison with the isotropic energy-balance equation, from which we find that defining a state-independent electron temperature becomes impossible. To the leading order, the energy-drift equation is linearized with a distribution function by expanding it into a Fokker-Planck-type equation, along with the expansions of both the force-balance equation and the Boltzmann scattering equation for hot phonons

Current flow and pair creation at low altitude in rotation-powered pulsars' force-free magnetospheres: space charge limited flow

Science.gov (United States)

Timokhin, A. N.; Arons, J.

2013-02-01

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs. We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc2/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/jGJ > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/jGJ generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be

Current control necessary for toroidal plasma equilibrium

International Nuclear Information System (INIS)

Nagao, S.

1987-01-01

It is shown that a significant amount of dipole current is necessary for the plasma equilibrium of toroidal configurations in general. Through the vector product with the poloidal field, this dipole current force has to balance with the hoop force of plasma pressure itself of the annular shape. The measurement of such a current of dipole type may be interesting for the confirmation of the plasma equilibrium in the toroidal system. Moreover it is certained that there is a new mode of a tokamak operation with such a dipole current component and with smaller vertical field than that based on the classical tokamak theory. (author) [pt

A bidirectional brain-machine interface algorithm that approximates arbitrary force-fields.

Directory of Open Access Journals (Sweden)

Alessandro Vato

Full Text Available We examine bidirectional brain-machine interfaces that control external devices in a closed loop by decoding motor cortical activity to command the device and by encoding the state of the device by delivering electrical stimuli to sensory areas. Although it is possible to design this artificial sensory-motor interaction while maintaining two independent channels of communication, here we propose a rule that closes the loop between flows of sensory and motor information in a way that approximates a desired dynamical policy expressed as a field of forces acting upon the controlled external device. We previously developed a first implementation of this approach based on linear decoding of neural activity recorded from the motor cortex into a set of forces (a force field applied to a point mass, and on encoding of position of the point mass into patterns of electrical stimuli delivered to somatosensory areas. However, this previous algorithm had the limitation that it only worked in situations when the position-to-force map to be implemented is invertible. Here we overcome this limitation by developing a new non-linear form of the bidirectional interface that can approximate a virtually unlimited family of continuous fields. The new algorithm bases both the encoding of position information and the decoding of motor cortical activity on an explicit map between spike trains and the state space of the device computed with Multi-Dimensional-Scaling. We present a detailed computational analysis of the performance of the interface and a validation of its robustness by using synthetic neural responses in a simulated sensory-motor loop.

Massive Abelian gauge fields coupled with nonconserved currents

International Nuclear Information System (INIS)

Nakazato, Hiromichi; Namiki, Mikio; Yamanaka, Yoshiya; Yokoyama, Kan-ichi.

1985-04-01

A massive Abelian gauge field coupled with a nonconserved mass-changing current is described within the framework of canonical quantum theory with indefinite metric. In addition to the conventional Lagrange multiplier fields, another ghost field is introduced to preserve gauge invariance and unitarity of a physical S-matrix in the case of the nonconserved current. The renormalizability of the theory is explicitly shown in the sense of superpropagator approach for nonpolynomial Lagrangian theories. (author)

Structure and relative importance of ponderomotive forces and current drive generated by converted fast waves in pre-heated low aspect ratio tokamaks

Energy Technology Data Exchange (ETDEWEB)

Cuperman, S.; Bruma, C.; Komoshvili, K

2003-05-12

The generation in low aspect ratio tokamaks (LARTs) of ponderomotive forces and non-inductive current drive by the resonant fast wave-plasma interaction with mode conversion to kinetic Alfven waves (KAWs) and subsequent deposition, mainly by resonant electron Landau damping, is considered. The calculations follow the rigorous solution of the full wave equations upon using a dielectric tensor operator consisting of (i) a parallel conductivity including both kinetic effects (collisionless Landau damping on passing electrons) and collisional damping on both trapped electrons and passing electrons+ions and (ii) perpendicular components provided by the resistive two-fluid model equations. The fast waves are launched by an antenna located on the low field side and extending {+-}45 deg. about the equatorial plane. A parametric investigation of the structure and importance of the various components of the ponderomotive forces and current drive generated in START-like plasmas is carried out and their suitability for supplementing the required non-rf toroidal equilibrium current is demonstrated.

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

Science.gov (United States)

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

2017-12-01

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

Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

Science.gov (United States)

Pietropolli Charmet, Andrea; Cornaton, Yann

2018-05-01

This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

Adaptation to delayed force perturbations in reaching movements.

Directory of Open Access Journals (Sweden)

Noa Levy

Full Text Available Adaptation to deterministic force perturbations during reaching movements was extensively studied in the last few decades. Here, we use this methodology to explore the ability of the brain to adapt to a delayed velocity-dependent force field. Two groups of subjects preformed a standard reaching experiment under a velocity dependent force field. The force was either immediately proportional to the current velocity (Control or lagged it by 50 ms (Test. The results demonstrate clear adaptation to the delayed force perturbations. Deviations from a straight line during catch trials were shifted in time compared to post-adaptation to a non-delayed velocity dependent field (Control, indicating expectation to the delayed force field. Adaptation to force fields is considered to be a process in which the motor system predicts the forces to be expected based on the state that a limb will assume in response to motor commands. This study demonstrates for the first time that the temporal window of this prediction needs not to be fixed. This is relevant to the ability of the adaptive mechanisms to compensate for variability in the transmission of information across the sensory-motor system.

Field-Aligned Current Response to Solar Indices

DEFF Research Database (Denmark)

R. Edwards, Thom; Weimer, D. R.; Tobiska, W. K.

2017-01-01

Magnetometer data from three satellite missions have been used to analyze and identify the effects of varying solar radiation on the magnitudes and locations of field-aligned currents in the Earth's upper atmosphere. Data from the CHAMP, Ørsted, and Swarm satellite missions have been bought...... together to provide a database spanning a 15 year period. The extensive time frame has been augmented by data from the ACE satellite, as well as a number of indices of solar radiation. This data set has been sorted by a number of solar wind, interplanetary magnetic field, and solar radiation indices...... to evaluate the effects of variations in four different solar indices on the total current in different regions of the polar cap. While the solar indices do not have major influence on the total current of the polar cap when compared to solar wind and interplanetary magnetic field parameters it does appear...

Regularization of fields for self-force problems in curved spacetime: Foundations and a time-domain application

International Nuclear Information System (INIS)

Vega, Ian; Detweiler, Steven

2008-01-01

We propose an approach for the calculation of self-forces, energy fluxes and waveforms arising from moving point charges in curved spacetimes. As opposed to mode-sum schemes that regularize the self-force derived from the singular retarded field, this approach regularizes the retarded field itself. The singular part of the retarded field is first analytically identified and removed, yielding a finite, differentiable remainder from which the self-force is easily calculated. This regular remainder solves a wave equation which enjoys the benefit of having a nonsingular source. Solving this wave equation for the remainder completely avoids the calculation of the singular retarded field along with the attendant difficulties associated with numerically modeling a delta-function source. From this differentiable remainder one may compute the self-force, the energy flux, and also a waveform which reflects the effects of the self-force. As a test of principle, we implement this method using a 4th-order (1+1) code, and calculate the self-force for the simple case of a scalar charge moving in a circular orbit around a Schwarzschild black hole. We achieve agreement with frequency-domain results to ∼0.1% or better.

Magnetohydrodynamic Modeling of Solar Coronal Dynamics with an Initial Non-force-free Magnetic Field

Energy Technology Data Exchange (ETDEWEB)

Prasad, A.; Bhattacharyya, R.; Kumar, Sanjay [Udaipur Solar Observatory, Physical Research Laboratory, Dewali, Bari Road, Udaipur-313001 (India)

2017-05-01

The magnetic fields in the solar corona are generally neither force-free nor axisymmetric and have complex dynamics that are difficult to characterize. Here we simulate the topological evolution of solar coronal magnetic field lines (MFLs) using a magnetohydrodynamic model. The simulation is initialized with a non-axisymmetric non-force-free magnetic field that best correlates with the observed vector magnetograms of solar active regions (ARs). To focus on these ideas, simulations are performed for the flaring AR 11283 noted for its complexity and well-documented dynamics. The simulated dynamics develops as the initial Lorentz force pushes the plasma and facilitates successive magnetic reconnections at the two X-type null lines present in the initial field. Importantly, the simulation allows for the spontaneous development of mass flow, unique among contemporary works, that preferentially reconnects field lines at one of the X-type null lines. Consequently, a flux rope consisting of low-lying twisted MFLs, which approximately traces the major polarity inversion line, undergoes an asymmetric monotonic rise. The rise is attributed to a reduction in the magnetic tension force at the region overlying the rope, resulting from the reconnection. A monotonic rise of the rope is in conformity with the standard scenario of flares. Importantly, the simulated dynamics leads to bifurcations of the flux rope, which, being akin to the observed filament bifurcation in AR 11283, establishes the appropriateness of the initial field in describing ARs.

Microscopic derivation of the force on a dielectric fluid in an electromagnetic field

International Nuclear Information System (INIS)

Lai, H.M.; Suen, W.M.; Young, K.

1982-01-01

The force acting on a Clausius-Mossotti fluid in an electromagnetic field is evaluated microscopically. Owing to the modification of the two-particle density by the electric field, an additional mechanical force Δf/sup( M/) is found. When this is added to the electrical force f/sup( E/), the total force in the static case becomes identical to that deduced macroscopically by Helmholtz. The analysis is extended to various time-dependent cases, and it is pointed out that Δf/sup( M/) essentially assumes its static value on time scales longer than T/sub c/, the relaxation time of the two-particle density, but is otherwise negligibly small. Thus Peierls's theory of the momentum of light is valid only for pulses much shorter than T/sub c/; the necessary correction due to Δf/sup( M/) in other cases is given and discussed

Remote field eddy current testing of ferromagnetic tubes

International Nuclear Information System (INIS)

David, B.

1990-01-01

In order to test ferromagnetic tubes using internal probes, Intercontrole and the CEA have carried out theoretical and experimental works and developed a method to adapt the Remote Field Eddy Current technique which has been known and used for 30 years now. This document briefly recalls the basic principles of the Remote Field Eddy Current technique, the various steps of the works carried out and mainly describes examples of field inspection of ferromagnetic tubes and pipes [fr

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.

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

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

Science.gov (United States)

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

2015-01-01

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

Light-cone gauge approach to arbitrary spin fields, currents and shadows

International Nuclear Information System (INIS)

Metsaev, R R

2014-01-01

Totally symmetric arbitrary spin fields in AdS space, conformal fields, conformal currents, and shadow fields in flat space are studied. Light-cone gauge formulations for such fields, currents and shadows are obtained. Use of the Poincaré parametrization of AdS space and ladder operators allows us to treat fields in flat and AdS spaces on an equal footing. Light-cone gauge realization of relativistic symmetries for fields, currents and shadows is also obtained. The light-cone gauge formulation for fields is obtained by using the gauge invariant Lagrangian which is presented in terms of modified de Donder divergence, while the light-cone gauge formulation for currents and shadows is obtained by using the gauge invariant approach to currents and shadows. This allows us to demonstrate explicitly how the ladder operators entering the gauge invariant formulation of fields, currents and shadows manifest themselves in the light-cone gauge formulation for fields, currents and shadows. (paper)

Force-field dependence of the conformational properties of ,-dimethoxypolyethylene glycol

NARCIS (Netherlands)

Winger, Moritz; de Vries, Alex H.; van Gunsteren, Wilfred F.

2009-01-01

A molecular dynamics (MD) study of ,-dimethoxypolyethylene glycol has been carried out under various conditions with respect to solvent composition, ionic strength, chain length, force field and temperature. A previous MD study on a 15-mer of polyethyleneglycol (PEG) suggested a helical equilibrium

Efficient nonparametric n -body force fields from machine learning

Science.gov (United States)

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

2018-05-01

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

Drag and lift forces between a rotating conductive sphere and a cylindrical magnet

Science.gov (United States)

Nurge, Mark A.; Youngquist, Robert C.; Starr, Stanley O.

2018-06-01

Modeling the interaction between a non-uniform magnetic field and a rotating conductive object provides insight into the drag force, which is used in applications such as eddy current braking and linear induction motors, as well as the transition to a repulsive force, which is the basis for magnetic levitation systems. Here, we study the interaction between a non-uniform field generated by a cylindrical magnet and a rotating conductive sphere. Each eddy current in the sphere generates a magnetic field which in turn generates another eddy current, eventually feeding back on itself. A two-step mathematical process is developed to find a closed-form solution in terms of only three eddy currents. However, the complete solution requires decomposition of the magnetic field into a summation of spherical harmonics, making it more suitable for a graduate-level electromagnetism lecture or lab. Finally, the forces associated with these currents are calculated and then verified experimentally.

Drag and Lift Forces Between a Rotating Conductive Sphere and a Cylindrical Magnet

Science.gov (United States)

Nurge, Mark A.; Youngquist, Robert C.

2017-01-01

Modeling the interaction between a non-uniform magnetic field and a rotating conductive object allows study of the drag force which is used in applications such as eddy current braking and linear induction motors as well as the transition to a repulsive force that is the basis for magnetic levitation systems. Here, we study the interaction between a non-uniform field generated by a cylindrical magnet and a rotating conductive sphere. Each eddy current in the sphere generates a magnetic field which in turn generates another eddy current, eventually feeding back on itself. A two step mathematics process is developed to find a closed form solution in terms of only two eddy currents. However, the complete solution requires decomposition of the magnetic field into a summation of spherical harmonics, making it more suitable for a graduate level electromagnetism lecture or lab. Finally, the forces associated with these currents are calculated and then verified experimentally.

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

Analysis of eddy current induced in track on medium-low speed maglev train

Science.gov (United States)

Li, Guanchun; Jia, Zhen; He, Guang; Li, Jie

2017-06-01

Electromagnetic levitation (EMS) maglev train relies on the attraction between the electromagnets and rails which are mounted on the train to achieve suspension. During the movement, the magnetic field generated by the electromagnet will induce the eddy current in the orbit and the eddy current will weaken the suspended magnetic field. Which leads to the attenuation of the levitation force, the increases of suspension current and the degradation the suspension performance. In this paper, the influence of eddy current on the air gap magnetic field is solved by theoretical analysis, and the correction coefficient of air gap magnetic field is fitted according to the finite element data. The levitation force and current are calculated by the modified formula, and the velocity curves of the levitation force and current are obtained. The results show that the eddy current effect increases the load power by 61.9% in the case of heavy loads.

Direct-Current Forced Interruption and Breaking Performance of Spiral-Type Contacts in Aero Applications

Directory of Open Access Journals (Sweden)

Wenlei Huo

2017-05-01

Full Text Available This paper analyses the transient characteristics and breaking performance of direct-current (DC forced-interruption vacuum interrupters in 270 V power-supply systems. Three stages are identified in forced interruption: the DC-arcing stage, current-commutation stage, and voltage-recovery stage. During the current-commutation stage, the reverse peak-current coefficient k, which is a key design factor, is used to calculate the rate of current at zero-crossing (di/dt. MATLAB/Simulink simulation models are established to obtain the transient characteristics influenced by the forced-commutation branch parameters and the coefficient k. To study the breaking performance of spiral-type contacts, experiments are conducted for different contact materials and arcing times for currents less than 3.5 kA. During the DC-arcing stage, a locally intensive burning arc is observed in the CuW80 contact; however, it is not observed in the CuCr50 contact. On examining the re-ignition interruption results of the CuW80 contact, the intensive burning arc is found to be positioned within a possible re-ignition region. When the arcing time is longer than 1 ms, the intensive burning arc occurs and affects the breaking performance of the spiral-type contacts. If the DC-arcing stage is prolonged, the total arcing energy increases, which leads to a lower breaking capacity.

Force field inside the void in complex plasmas under microgravity conditions

International Nuclear Information System (INIS)

Kretschmer, M.; Khrapak, S.A.; Zhdanov, S.K.; Thomas, H.M.; Morfill, G.E.; Fortov, V.E.; Lipaev, A.M.; Molotkov, V.I.; Ivanov, A.I.; Turin, M.V.

2005-01-01

Observations of complex plasmas under microgravity conditions onboard the International Space Station performed with the Plasma-Kristall experiment-Nefedov facility are reported. A weak instability of the boundary between the central void (region free of microparticles) and the microparticle cloud is observed at low gas pressures. The instability leads to periodic injections of a relatively small number of particles into the void region (by analogy this effect is called the 'trampoline effect'). The trajectories of injected particles are analyzed providing information on the force field inside the void. The experimental results are compared with theory which assumes that the most important forces inside the void are the electric and the ion drag forces. Good agreement is found clearly indicating that under conditions investigated the void formation is caused by the ion drag force

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.

Leveraging intellectual capital through Lewin's Force Field Analysis: The case of software development companies

Directory of Open Access Journals (Sweden)

Alexandru Capatina

2017-09-01

Full Text Available This article presents an original conceptual framework for the strategic management of intellectual capital assets in software development companies. The framework is based on Lewin's Force Field Analysis. The framework makes it possible to assess software company managers’ opinions regarding the way driving and restraining forces affect the pillars of intellectual capital. The capacity to adapt to change is vital for companies in knowledge-intensive industries. Accordingly, this study examined a sample of 74 Romanian software development companies. The aim was to help companies benefit from managing the driving and restraining forces acting upon the pillars of intellectual capital (human, structural, and relational. The effects of the driving forces, quantified by PathMaker software's Force Field Tool, were observed to be greater than the restraining forces for each pillar of intellectual capital. This paper contributes by showing the explanatory power of this framework. The framework thus offers a tool that helps managers drive change in their organizations through effective intellectual capital management. Furthermore, this article describes how to encourage the implementation of changes that create value for software development companies.

Numerical evaluation of guidance force decay of HTS bulk exposed to AC magnetic field over a NdFeB guideway

Energy Technology Data Exchange (ETDEWEB)

Zhang Longcai [P.O. Box 152, Applied Superconductivity Laboratory, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China)], E-mail: zhlcai2000@163.com; Wang Jiasu; Wang Suyu; Zheng Jun; He Qingyong [P.O. Box 152, Applied Superconductivity Laboratory, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China)

2007-12-01

The guidance force of the YBCO bulk over a NdFeB guideway used in the high-temperature superconducting maglev vehicle system was decayed by the application of the AC external magnetic field. In our previous work, we explained that the decay was due to the temperature rise of the HTS bulk caused by AC losses. In this paper, we adopted an analytic model to evaluate the decay of the critical current density of the bulk. And based on the analytic results and the Bean critical-state model, we calculated the guidance force as a function of times. Compared with the experimental results, the calculation results have almost the same trend and can qualitatively reveal the characteristics of guidance force of HTS bulk in this situation. Therefore, the guidance force decay of HTS bulk in the maglev vehicle system can be evaluated simply by this numerical method.

Magnetic Field of Conductive Objects as Superposition of Elementary Eddy Currents and Eddy Current Tomography

Science.gov (United States)

Sukhanov, D. Ya.; Zav'yalova, K. V.

2018-03-01

The paper represents induced currents in an electrically conductive object as a totality of elementary eddy currents. The proposed scanning method includes measurements of only one component of the secondary magnetic field. Reconstruction of the current distribution is performed by deconvolution with regularization. Numerical modeling supported by the field experiments show that this approach is of direct practical relevance.

Do the weak neutral currents cause parity non-conserving eN and μN forces

International Nuclear Information System (INIS)

Henley, E.M.

1977-01-01

It is stated that although the evidence for weak neutral currents is now well established its effects have been observed primarily in reactions initiated by muon neutrinos in which the neutrino is also present in the final state. There is, as yet, no comparable evidence for a weak force due to neutral currents, mediated by an uncharged boson, between charged leptons (electrons, muons) and nucleons. Theory predicts such a force, but its detection requires it to be parity non-conserving, since any weak parity conserving force is masked by the much larger electromagnetic interaction between the charged lepton and proton. Although high energy neutrino experiments favor a parity non-conserving interaction, the evidence is not overwhelming, and pure vector current theories cannot be ruled out. The electromagnetic current which is related directly to the weak force in modern gauge theories, behaves, as a pure vector under rotations and reflections, but the charged weak currents, responsible for ordinary β decays, are known to be of a mixed vector-axial vector nature. It is therefore of great interest to learn the spatial characteristics of the neutral weak currents. The search for parity non-conserving (PNC) effects in electron-nucleon scattering, in muonic atoms and in normal electronic atoms, has received much attention, but the experiments require very high precision and great care and ingenuity. The variety of ways for searching for PNC effects are discussed, together with the basic framework for most PNC theories, restricted to vector and axial-vector currents. One method to learn about the e-N weak force is to scatter longitudinally polarized electrons from protons, and the advantages of this are discussed - such tests are being undertaken. Experiments with muonic and normal electronic atoms are referred to, and their advantages and disadvantages are discussed. It is pointed out that a pleasant feature of the weak interaction is that perturbation theory can be used

Eddy current distribution and lift force for finite MAGLEV strips

Energy Technology Data Exchange (ETDEWEB)

Atherton, D L; Eastham, A R; Fombrun, C; Chong, M

1974-07-01

The transverse distribution of induced eddy currents across a flat conducing strip of finite width, due to a rectangular dc magnet moving above it, was modelled experimentally, and was compared with that calculated for an infinite sheet. The electrodynamic suspension was simulated by means of a stationary ac-excited copper magnet suspended above an aluminum strip, and the induced surface current density was measured by a voltage pickup probe connected to a lock-in amplifier. The effect of reducing strip width is examined and shown to produce high current densities close to the edges. These results are related to the variation of lift force with strip width, determined by impedance modelling. A slight enhancement of lift is evident for intermediate strip widths.

The low-temperature, high-magnetic-field critical current characteristics of Zr-added (Gd, Y)Ba2Cu3Ox superconducting tapes

Energy Technology Data Exchange (ETDEWEB)

Selvamanickam, V; Yao, Y; Chen, Y; Shi, T; Liu, Y; Khatri, ND; Liu, J; Lei, C; Galstyan, E; Majkic, G

2012-10-26

Critical current performances of state-of-the-art Zr-added (Gd, Y)BaCuO tapes have been investigated over a temperature range of 20-77 K, in magnetic fields up to 9 T and over a wide angular range of magnetic field orientations. The peak in critical current that is commonly observed in the field orientation perpendicular to the tape in BaZrO3 (BZO) containing superconducting tapes is found to vanish at 30 K in magnetic fields at 1-9 T. While the critical current of 15% Zr-added tapes was about 40% lower than that of 7.5% Zr-added tapes at 77 K, the pinning force values of the former were found to be 18-23% higher than those of the latter in the temperature range of 20-40 K and in magnetic fields of 3-5 T. The results from this study emphasize the importance of optimization of coated conductor fabrication processes for optimum performance not just in low magnetic fields at 77 K but also at the operating conditions of low temperatures and high magnetic fields that are of interest, especially for rotating superconducting machinery applications.

The low-temperature, high-magnetic-field critical current characteristics of Zr-added (Gd,Y)Ba2Cu3Ox superconducting tapes

International Nuclear Information System (INIS)

Selvamanickam, V; Yao, Y; Shi, T; Liu, Y; Khatri, N D; Liu, J; Galstyan, E; Majkic, G; Chen, Y; Lei, C

2012-01-01

Critical current performances of state-of-the-art Zr-added (Gd, Y)BaCuO tapes have been investigated over a temperature range of 20–77 K, in magnetic fields up to 9 T and over a wide angular range of magnetic field orientations. The peak in critical current that is commonly observed in the field orientation perpendicular to the tape in BaZrO 3 (BZO) containing superconducting tapes is found to vanish at 30 K in magnetic fields at 1–9 T. While the critical current of 15% Zr-added tapes was about 40% lower than that of 7.5% Zr-added tapes at 77 K, the pinning force values of the former were found to be 18–23% higher than those of the latter in the temperature range of 20–40 K and in magnetic fields of 3–5 T. The results from this study emphasize the importance of optimization of coated conductor fabrication processes for optimum performance not just in low magnetic fields at 77 K but also at the operating conditions of low temperatures and high magnetic fields that are of interest, especially for rotating superconducting machinery applications. (paper)

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.

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

Science.gov (United States)

Radosinski, Lukasz; Labus, Karolina

2017-10-05

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

Gravitomagnetic field of the universe and Coriolis force on the rotating Earth

International Nuclear Information System (INIS)

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 model-exerts a gravitomagnetic Lorentz force on moving bodies, a force parallel to and with comparable strength to the Coriolis force observed on the rotating Earth. It seems after simple considerations that the Coriolis force happens to be the gravitomagnetic Lorentz force exerted by the mass of a black hole universe. The description of the phenomenon is simpler using the gravitomagnetic approach than the standard formulation of general relativity, so the method relying on gravitomagnetism is advisable in lectures intended for master's degree level physics students and advanced undergraduates.

Numerical simulation and experiment of high-intensity current pulsed impact on the structure body

International Nuclear Information System (INIS)

Li Mintang; Yan Ping; Yuan Weiqun; Sun Yaohong; Sun Lianhua; Zhou Yuan; Liu Chuanpu

2010-01-01

To better understand the characteristics of the impulse force formed by pulse current of electromagnetic rail propulsion system, and to explore effective ways to improve the support structure of rails, a set of impulse force test system was designed, and the work-related test situation was numerically simulated. Several impulse force waveforms formed by different pulse current waveforms were achieved by using an armature as a source of impulse force in this test system, and two curves of waveform were comparatively analyzed. The armature existing in the environment of coupling fields including electric field and magnetic field and force field was carried out numerical calculation by using the software of ANSYS, and the coupling force field was emphatically analyzed to calculate the electromagnetic driving force and the electromagnetic clamping force acting on the armature, and the structure stress and deformation was also analyzed. The results showed that the curves of electromagnetic driving force computed by numerical simulation and the curves of impulse force obtained by experiment were basically the same, and the value of peak points' error was increasing along with the increase of pulse current, but the curves still showed some common characteristics. This verified that the test method we used in this paper was proper to capture the impulse force, and the method of calculation was also feasible and effective. (authors)

Current-current correlation function in presence of chemical potential and external magnetic field

International Nuclear Information System (INIS)

Apresyan, E.A.

2017-01-01

The (2+1)-dimensional electron system was observed, where relation between the Green functions and conductivity was used. The current-current correlation function Π_μ_ν(B) for the fermion system was calculated in presence of non-quantizing magnetic field B, chemical potential η and gap m. From this function it is possible to obtain the equation for polarization operator calculated without the magnetic field. The result is also applicable for graphene

The MARTINI force field : Coarse grained model for biomolecular simulations

NARCIS (Netherlands)

Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge; Tieleman, D. Peter; de Vries, Alex H.

2007-01-01

We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To

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. © 2015 Wiley Periodicals, Inc.

Correlation between in-field critical currents in Zr-added (Gd, Y)Ba2Cu3Ox superconducting tapes at 30 and 77 K

Energy Technology Data Exchange (ETDEWEB)

Selvamanickam, V; Xu, A; Liu, Y; Khatri, ND; Lei, C; Chen, Y; Galstyan, E; Majkic, G

2014-03-11

Critical current (I-c) values of 1384 Lambda/12 mm, corresponding to a critical current density of 12.47 MA cm(-2) and a pinning force of 374 GN m(-3), have been achieved at 30 K, 3 T in the orientation of field parallel to the c axis (B parallel to c) in (Gd, Y)BaCuO tapes with 15 mol% Zr addition made by metal organic chemical vapor deposition (MOCVD). These tapes show pinning force levels as high as 453 GN m(-3) at 30 K. An analysis of the properties of 24-28 (Gd, Y)BaCuO tapes with 15 mol% Zr addition showed a lack of correlation between their critical currents at 30 K, 3 T (B parallel to c) and I-c values both at 77 K, zero field and at 77 K, 1 T (B parallel to c). However, a strong correlation was found between the critical currents at 30 K, 3 T and at 77 K, 3 T (B parallel to c). It has also been discovered that the minimum critical current (I-c, (min)) value at 77 K, 3 T has no influence on the I-c,I- (min) value at 30 K, 3 T, and it in turn depends on the ratio of the I-c values in the orientations of field parallel and perpendicular to the c axis at 77 K, 3 T.

A molecular mechanics (MM3(96)) force field for metal-amide complexes

International Nuclear Information System (INIS)

Hay, B.P.; Clement, O.; Sandrone, G.; Dixon, D.A.

1998-01-01

A molecular mechanics (MM3(96)) force field is reported for modeling metal complexes of amides in which the amide is coordinated through oxygen. This model uses a points-on-a-sphere approach which involves the parameterization of the Msingle bondO stretch, the Msingle bondO double-bond C bend, and the Msingle bondO double-bond Csingle bondX (X = C, H, N) torsion interactions. Relationships between force field parameters and metal ion properties (charge, ionic radius, and electronegativity) are presented that allow the application of this model to a wide range of metal ions. The model satisfactorily reproduces the structures of over fifty amide complexes with the alkaline earths, transition metals, lanthanides, and actinides

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

International Nuclear Information System (INIS)

Schmit, P.F.; Fisch, N.J.

2010-01-01

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.

Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

Directory of Open Access Journals (Sweden)

Jiang Hualiang

2010-11-01

Full Text Available Abstract Background Conformational sampling for small molecules plays an essential role in drug discovery research pipeline. Based on multi-objective evolution algorithm (MOEA, we have developed a conformational generation method called Cyndi in the previous study. In this work, in addition to Tripos force field in the previous version, Cyndi was updated by incorporation of MMFF94 force field to assess the conformational energy more rationally. With two force fields against a larger dataset of 742 bioactive conformations of small ligands extracted from PDB, a comparative analysis was performed between pure force field based method (FFBM and multiple empirical criteria based method (MECBM hybrided with different force fields. Results Our analysis reveals that incorporating multiple empirical rules can significantly improve the accuracy of conformational generation. MECBM, which takes both empirical and force field criteria as the objective functions, can reproduce about 54% (within 1Å RMSD of the bioactive conformations in the 742-molecule testset, much higher than that of pure force field method (FFBM, about 37%. On the other hand, MECBM achieved a more complete and efficient sampling of the conformational space because the average size of unique conformations ensemble per molecule is about 6 times larger than that of FFBM, while the time scale for conformational generation is nearly the same as FFBM. Furthermore, as a complementary comparison study between the methods with and without empirical biases, we also tested the performance of the three conformational generation methods in MacroModel in combination with different force fields. Compared with the methods in MacroModel, MECBM is more competitive in retrieving the bioactive conformations in light of accuracy but has much lower computational cost. Conclusions By incorporating different energy terms with several empirical criteria, the MECBM method can produce more reasonable conformational

Macroscopic QED in linearly responding media and a Lorentz-Force approach to dispersion forces

Energy Technology Data Exchange (ETDEWEB)

Raabe, Christian

2008-07-08

In this thesis, a very general quantization scheme for the macroscopic electromagnetic field in arbitrary linearly responding media is presented. It offers a unified approach to QED in such media. Applying the quantization scheme, a theory of the dispersion forces on the basis of the Lorentz force is developed. By regarding the dispersion force as the (ground-state or thermal-state) expectation value of the Lorentz force that acts on appropriately defined charge and current densities, Casimir, Casimir-Polder, and van der Waals forces are united in a very natural way that makes transparent their common physical basis. Application of the theory to planar structures yields generalizations of well-known Lifschitz and Casimir-type formulas. (orig.)

Macroscopic QED in linearly responding media and a Lorentz-Force approach to dispersion forces

International Nuclear Information System (INIS)

Raabe, Christian

2008-01-01

In this thesis, a very general quantization scheme for the macroscopic electromagnetic field in arbitrary linearly responding media is presented. It offers a unified approach to QED in such media. Applying the quantization scheme, a theory of the dispersion forces on the basis of the Lorentz force is developed. By regarding the dispersion force as the (ground-state or thermal-state) expectation value of the Lorentz force that acts on appropriately defined charge and current densities, Casimir, Casimir-Polder, and van der Waals forces are united in a very natural way that makes transparent their common physical basis. Application of the theory to planar structures yields generalizations of well-known Lifschitz and Casimir-type formulas. (orig.)

Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.

Science.gov (United States)

Govers, H A J; Krop, H B; Parsons, J R; Tambach, T; Kubicki, J D

2002-03-01

Enthalpies of transfer at 300 K of various partitioning processes were calculated in order to study the suitability of 3D force fields for the calculation of partitioning constants. A 3D fulvic acid (FA) model of dissolved organic carbon (DOC) was built in a MM+ force field using AMI atomic charges and geometrical optimization (GO). 3,5-Dichlorobiphenyl (PCB14), 4,4'-dichlorobiphenyl (PCB15), 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane (PPDDT) and 2-chloro-4-ethylamino-6-isopropylamino-s-triazine (Atrazine) were inserted into different sites and their interaction energies with FA were calculated. Energies of hydration were calculated and subtracted from FA-contaminant interactions of selected sites. The resulting values for the enthalpies of transfer from water to DOC were 2.8, -1.4, -6.4 and 0.0 kcal/mol for PCB 14, PCB15, PPDDT and Atrazine, respectively. The value of PPDDT compared favorably with the experimental value of -5.0 kcal/mol. Prior to this, the method was studied by the calculation of the enthalpies of vaporization and aqueous solution using various force fields. In the MM + force field GO predicted enthalpies of vaporization deviated by +0.7 (PCB14), +3.6 (PCB15) and -0.7 (PPDDT)kcal/mol from experimental data, whereas enthalpies of aqueous solution deviated by -3.6 (PCB14), +5.8 (PCB15) and +3.7 (PPDDT) kcal/mol. Only for PCB14 the wrong sign of this enthalpy value was predicted. Potential advantages and limitations of the approach were discussed.

Force Characteristics Analysis for Linear Machine with DC Field Excitations

Directory of Open Access Journals (Sweden)

A/L Krishna Preshant

2018-01-01

Full Text Available In urban regions and particularly in developing countries such as Malaysia with its ever-growing transport sector, there is the need for energy efficient systems. In urban railway systems there is a requirement of frequent braking and start/stop motion, and energy is lost during these processes. To improve the issues of the conventional braking systems, particularly in Japan, they have introduced linear induction motor techniques. The drawbacks of this method, however, is the use of permanent magnets, which not only increase the weight of the entire system but also increases magnetic cogging. Hence an alternative is required which uses the same principles as Magnetic-Levitation but using a magnet-less system. Therefore, the objective of this research is to propose an electromagnetic rail brake system and to analyze the effect of replacing permanent magnets with a magnet-less braking systems to produce a significant amount of brake thrust as compared with the permanent magnet system. The modeling and performance analysis of the model is done using Finite Element Analysis (FEA. The mechanical aspects of the model are designed on Solidworks and then imported to JMAG Software to proceed with the electro-magnetic analysis of the model. There are 3 models developed: Base Model (steel, Permanent Magnet (PM Model and DC Coil Model. The performance of the proposed 2D models developed is evaluated in terms of average force produced and motor constant square density. By comparing the values for the 3 models for the same case of 9A current supplied for a 0.1mm/s moving velocity, the base model, permanent magnet model and DC coil model produced an average force of 7.78 N, 7.55 N, and 8.34 N respectively, however, with increase in DC current supplied to the DC coil model, the average force produced is increased to 13.32 N. Thus, the advantage of the DC coil (magnet-less model, is, that the force produced can be controlled by varying the number of turns in the

Cathode fall model and current-voltage characteristics of field emission driven direct current microplasmas

Energy Technology Data Exchange (ETDEWEB)

Venkattraman, Ayyaswamy [Department of Applied Mechanics, Indian Institute of Technology Madras, Chennai 600036 (India)

2013-11-15

The post-breakdown characteristics of field emission driven microplasma are studied theoretically and numerically. A cathode fall model assuming a linearly varying electric field is used to obtain equations governing the operation of steady state field emission driven microplasmas. The results obtained from the model by solving these equations are compared with particle-in-cell with Monte Carlo collisions simulation results for parameters including the plasma potential, cathode fall thickness, ion number density in the cathode fall, and current density vs voltage curves. The model shows good overall agreement with the simulations but results in slightly overpredicted values for the plasma potential and the cathode fall thickness attributed to the assumed electric field profile. The current density vs voltage curves obtained show an arc region characterized by negative slope as well as an abnormal glow discharge characterized by a positive slope in gaps as small as 10 μm operating at atmospheric pressure. The model also retrieves the traditional macroscale current vs voltage theory in the absence of field emission.

Cathode fall model and current-voltage characteristics of field emission driven direct current microplasmas

International Nuclear Information System (INIS)

Venkattraman, Ayyaswamy

2013-01-01

The post-breakdown characteristics of field emission driven microplasma are studied theoretically and numerically. A cathode fall model assuming a linearly varying electric field is used to obtain equations governing the operation of steady state field emission driven microplasmas. The results obtained from the model by solving these equations are compared with particle-in-cell with Monte Carlo collisions simulation results for parameters including the plasma potential, cathode fall thickness, ion number density in the cathode fall, and current density vs voltage curves. The model shows good overall agreement with the simulations but results in slightly overpredicted values for the plasma potential and the cathode fall thickness attributed to the assumed electric field profile. The current density vs voltage curves obtained show an arc region characterized by negative slope as well as an abnormal glow discharge characterized by a positive slope in gaps as small as 10 μm operating at atmospheric pressure. The model also retrieves the traditional macroscale current vs voltage theory in the absence of field emission

Light-cone AdS/CFT-adapted approach to AdS fields/currents, shadows, and conformal fields

Energy Technology Data Exchange (ETDEWEB)

Metsaev, R.R. [Department of Theoretical Physics, P.N. Lebedev Physical Institute, Leninsky prospect 53, Moscow 119991 (Russian Federation)

2015-10-16

Light-cone gauge formulation of fields in AdS space and conformal field theory in flat space adapted for the study of AdS/CFT correspondence is developed. Arbitrary spin mixed-symmetry fields in AdS space and arbitrary spin mixed-symmetry currents, shadows, and conformal fields in flat space are considered on an equal footing. For the massless and massive fields in AdS and the conformal fields in flat space, simple light-cone gauge actions leading to decoupled equations of motion are found. For the currents and shadows, simple expressions for all 2-point functions are also found. We demonstrate that representation of conformal algebra generators on space of currents, shadows, and conformal fields can be built in terms of spin operators entering the light-cone gauge formulation of AdS fields. This considerably simplifies the study of AdS/CFT correspondence. Light-cone gauge actions for totally symmetric arbitrary spin long conformal fields in flat space are presented. We apply our approach to the study of totally antisymmetric (one-column) and mixed-symmetry (two-column) fields in AdS space and currents, shadows, and conformal fields in flat space.

A Non-Linear Force-Free Field Model for the Evolving Magnetic Structure of Solar Filaments

Science.gov (United States)

Mackay, Duncan H.; van Ballegooijen, A. A.

2009-12-01

In this paper the effect of a small magnetic element approaching the main body of a solar filament is considered through non-linear force-free field modeling. The filament is represented by a series of magnetic dips. Once the dips are calculated, a simple hydrostatic atmosphere model is applied to determine which structures have sufficient column mass depth to be visible in Hα. Two orientations of the bipole are considered, either parallel or anti-parallel to the overlying arcade. The magnetic polarity that lies closest to the filament is then advected towards the filament. Initially for both the dominant and minority polarity advected elements, right/left bearing barbs are produced for dextral/sinsitral filaments. The production of barbs due to dominant polarity elements is a new feature. In later stages the filament breaks into two dipped sections and takes a highly irregular, non-symmetrical form with multiple pillars. The two sections are connected by field lines with double dips even though the twist of the field is less than one turn. Reconnection is not found to play a key role in the break up of the filament. The non-linear force-free fields produce very different results to extrapolated linear-force free fields. For the cases considered here the linear force-free field does not produce the break up of the filament nor the production of barbs as a result of dominant polarity elements.

Examination of forced unsteady separated flow fields on a rotating wind turbine blade

Energy Technology Data Exchange (ETDEWEB)

Huyer, S [Univ. of Colorado, Boulder, CO (US)

1993-04-01

The wind turbine industry faces many problems regarding the construction of efficient and predictable wind turbine machines. Steady state, two-dimensional wind tunnel data are generally used to predict aerodynamic loads on wind turbine blades. Preliminary experimental evidence indicates that some of the underlying fluid dynamic phenomena could be attributed to dynamic stall, or more specifically to generation of forced unsteady separated flow fields. A collaborative research effort between the University of Colorado and the National Renewable Energy Laboratory was conducted to systematically categorize the local and global effects of three- dimensional forced unsteady flow fields.

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 ...

Rf Gun with High-Current Density Field Emission Cathode

International Nuclear Information System (INIS)

Jay L. Hirshfield

2005-01-01

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

3-D Force-balanced Magnetospheric Configurations

International Nuclear Information System (INIS)

Sorin Zaharia; Cheng, C.Z.; Maezawa, K.

2003-01-01

The knowledge of plasma pressure is essential for many physics applications in the magnetosphere, such as computing magnetospheric currents and deriving magnetosphere-ionosphere coupling. A thorough knowledge of the 3-D pressure distribution has however eluded the community, as most in-situ pressure observations are either in the ionosphere or the equatorial region of the magnetosphere. With the assumption of pressure isotropy there have been attempts to obtain the pressure at different locations by either (a) mapping observed data (e.g., in the ionosphere) along the field lines of an empirical magnetospheric field model or (b) computing a pressure profile in the equatorial plane (in 2-D) or along the Sun-Earth axis (in 1-D) that is in force balance with the magnetic stresses of an empirical model. However, the pressure distributions obtained through these methods are not in force balance with the empirical magnetic field at all locations. In order to find a global 3-D plasma pressure distribution in force balance with the magnetospheric magnetic field, we have developed the MAG-3D code, that solves the 3-D force balance equation J x B = (upside-down delta) P computationally. Our calculation is performed in a flux coordinate system in which the magnetic field is expressed in terms of Euler potentials as B = (upside-down delta) psi x (upside-down delta) alpha. The pressure distribution, P = P(psi,alpha), is prescribed in the equatorial plane and is based on satellite measurements. In addition, computational boundary conditions for y surfaces are imposed using empirical field models. Our results provide 3-D distributions of magnetic field and plasma pressure as well as parallel and transverse currents for both quiet-time and disturbed magnetospheric conditions

Analytical modeling and analysis of magnetic field and torque for novel axial flux eddy current couplers with PM excitation

Science.gov (United States)

Li, Zhao; Wang, Dazhi; Zheng, Di; Yu, Linxin

2017-10-01

Rotational permanent magnet eddy current couplers are promising devices for torque and speed transmission without any mechanical contact. In this study, flux-concentration disk-type permanent magnet eddy current couplers with double conductor rotor are investigated. Given the drawback of the accurate three-dimensional finite element method, this paper proposes a mixed two-dimensional analytical modeling approach. Based on this approach, the closed-form expressions of magnetic field, eddy current, electromagnetic force and torque for such devices are obtained. Finally, a three-dimensional finite element method is employed to validate the analytical results. Besides, a prototype is manufactured and tested for the torque-speed characteristic.

Quantum rings in magnetic fields and spin current generation.

Science.gov (United States)

Cini, Michele; Bellucci, Stefano

2014-04-09

We propose three different mechanisms for pumping spin-polarized currents in a ballistic circuit using a time-dependent magnetic field acting on an asymmetrically connected quantum ring at half filling. The first mechanism works thanks to a rotating magnetic field and produces an alternating current with a partial spin polarization. The second mechanism works by rotating the ring in a constant field; like the former case, it produces an alternating charge current, but the spin current is dc. Both methods do not require a spin-orbit interaction to achieve the polarized current, but the rotating ring could be used to measure the spin-orbit interaction in the ring using characteristic oscillations. On the other hand, the last mechanism that we propose depends on the spin-orbit interaction in an essential way, and requires a time-dependent magnetic field in the plane of the ring. This arrangement can be designed to pump a purely spin current. The absence of a charge current is demonstrated analytically. Moreover, a simple formula for the current is derived and compared with the numerical results.

Electric fields and monopole currents in compact QED

International Nuclear Information System (INIS)

Zach, M.; Faber, M.; Kainz, W.; Skala, P.

1995-01-01

The confinement in compact QED is known to be related to magnetic monopoles. Magnetic currents form a solenoid around electric flux lines between a pair of electric charges. This behaviour can be described by the dual version of Maxwell-London equations including a fluctuating string. We use a definition of magnetic monopole currents adjusted to the definition of the electric field strength on a lattice and get good agreement for field and current distributions between compact QED and the predictions of dual Maxwell-London equations. Further we show that the monopole fluctuations in the vacuum are suppressed by the flux tube. ((orig.))

Near-Earth Magnetic Field Effects of Large-Scale Magnetospheric Currents

Science.gov (United States)

Luehr, Hermann; Xiong, Chao; Olsen, Nils; Le, Guan

2016-01-01

Magnetospheric currents play an important role in the electrodynamics of near- Earth space. This has been the topic of many space science studies. Here we focus on the magnetic fields they cause close to Earth. Their contribution to the geomagnetic field is the second largest after the core field. Significant progress in interpreting the magnetic fields from the different sources has been achieved thanks to magnetic satellite missions like Ørsted, CHAMP and now Swarm. Of particular interest for this article is a proper representation of the magnetospheric ring current effect. Uncertainties in modelling its effect still produce the largest residuals between observations and present-day geomagnetic field models. A lot of progress has been achieved so far, but there are still open issues like the characteristics of the partial ring current. Other currents discussed are those flowing in the magnetospheric tail. Also their magnetic contribution at LEO orbits is non-negligible. Treating them as an independent source is a more recent development, which has cured some of the problems in geomagnetic field modelling. Unfortunately there is no index available for characterizing the tail current intensity. Here we propose an approach that may help to properly quantify the magnetic contribution from the tail current for geomagnetic field modelling. Some open questions that require further investigation are mentioned at the end.

Asymptotic forms for the energy of force-free magnetic field ion figurations of translational symmetry

Science.gov (United States)

Sturrock, P. A.; Antiochos, S. K.; Klinchuk, J. A.; Roumeliotis, G.

1994-01-01

It is known from computer calculations that if a force-free magnetic field configuration is stressed progressively by footpoint displacements, the configuration expands and approaches the open configuration with the same surface flux distribution and the energy of the field increases progressively. For configurations of translationalsymmetry, it has been found empirically that the energy tends asymptotically to a certain functional form. It is here shown that analysis of a simple model of the asymptotic form of force-free fields of translational symmetry leads to and therefore justifies this functional form. According to this model, the field evolves in a well-behaved manner with no indication of instability or loss of equilibrium.

Field emission from finite barrier quantum structures

Energy Technology Data Exchange (ETDEWEB)

Biswas Sett, Shubhasree, E-mail: shubhasree24@gmail.com [The Institution of Engineers - India, 8, Gokhale Road, Kolkata 700 020 (India); Bose, Chayanika, E-mail: chayanikab@ieee.org [Electronics and Telecommunication Engg. Dept., Jadavpur University, Kolkata 700 032 (India)

2014-10-01

We study field emission from various finite barrier quasi-low dimensional structures, taking image force into account. To proceed, we first formulate an expression for field emission current density from a quantum dot. Transverse dimensions of the dot are then increased in turn, to obtain current densities respectively from quantum wire and quantum well with infinite potential energy barriers. To find out field emission from finite barrier structures, the above analysis is followed with a correction in the energy eigen values. In course, variations of field emission current density with strength of the applied electric field and structure dimensions are computed considering n-GaAs and n-GaAs/Al{sub x}Ga{sub 1−x}As as the semiconductor materials. In each case, the current density is found to increase exponentially with the applied field, while it oscillates with structure dimensions. The magnitude of the emission current is less when the image force is not considered, but retains the similar field dependence. In all cases, the field emission from infinite barrier structures exceeds those from respective finite barrier ones.

Near-Earth Magnetic Field Effects of Large-Scale Magnetospheric Currents

DEFF Research Database (Denmark)

Lühr, Hermann; Xiong, Chao; Olsen, Nils

2017-01-01

. Significant progress in interpreting the magnetic fields from the different sources has been achieved thanks to magnetic satellite missions like Ørsted, CHAMP and now Swarm. Of particular interest for this article is a proper representation of the magnetospheric ring current effect. Uncertainties in modelling...... its effect still produce the largest residuals between observations and present-day geomagnetic field models. A lot of progress has been achieved so far, but there are still open issues like the characteristics of the partial ring current. Other currents discussed are those flowing......Magnetospheric currents play an important role in the electrodynamics of near-Earth space. This has been the topic of many space science studies. Here we focus on the magnetic fields they cause close to Earth. Their contribution to the geomagnetic field is the second largest after the core field...

SU(2) x U(1) unified theory for charge, orbit and spin currents

International Nuclear Information System (INIS)

Jin Peiqing; Li Youquan; Zhang Fuchun

2006-01-01

Spin and charge currents in systems with Rashba or Dresselhaus spin-orbit couplings are formulated in a unified version of four-dimensional SU(2) x U(1) gauge theory, with U(1) being the Maxwell field and SU(2) being the Yang-Mills field. While the bare spin current is non-conserved, it is compensated by a contribution from the SU(2) gauge field, which gives rise to a spin torque in the spin transport, consistent with the semi-classical theory of Culcer et al. Orbit current is shown to be non-conserved in the presence of electromagnetic fields. Similar to the Maxwell field inducing forces on charge and charge current, we derive forces acting on spin and spin current induced by the Yang-Mills fields such as the Rashba and Dresselhaus fields and the sheer strain field. The spin density and spin current may be considered as a source generating Yang-Mills field in certain condensed matter systems

Current and field distribution in high temperature superconductors

International Nuclear Information System (INIS)

Johnston, M.D.

1998-01-01

The manufacture of wires from HTS materials containing copper-oxide planes is difficult because their physical and electrical properties are highly anisotropic. The electrical connectivity depends on the nearest-neighbour grain alignment and although a high degree of grain texture is achieved through processing, the tape microstructure is generally far from uniform, with weak links and porosity also complicating the picture. In order to optimise the processing, the microstructural features common to good tapes must be identified, requiring knowledge of the local properties. The preferential path taken by transport current is determined by the properties of the local microstructure and as such can be used to measure the variation in quality across the tape cross-section. By measuring the self-field profile generated by a current-carrying tape, it is possible to extract the associated current distribution. I have designed and built a Scanning Hall Probe Microscope to measure the normal field distribution above superconductor tapes carrying DC currents, operating at liquid nitrogen temperature and zero applied magnetic field. It has a spatial resolution of 50*50 μm and a field sensitivity of 5 μT, and can scan over a distance of 6 mm. The current extraction is performed by means of a deconvolution procedure based on Legendre functions. This allows a nondestructive, non-invasive method of evaluating the effects of the processing on the tapes - especially when correlated with transport and magnetisation measurement data. Conductors fabricated from Bi 2 Sr 2 Ca 2 Cu 3 O 10 , Bi 2 Sr 2 CaCu 2 O 8 and (Tl 0.78 Bi 0.22 )(Sr 0.8 Ba 0.2 ) 2 Ca 2 Cu 3 O x , have been investigated. I have confirmed the reports that in Bi-2223/Ag mono-core conductors produced by the oxide-powder-in-tube (OPIT) technique, the current flows predominantly at the edges of the tape, where the grains are long and well-aligned. This is in contrast to Bi-2212 ribbons, where the better microstructure

Optimizing Solute-Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements.

Science.gov (United States)

Lay, Wesley K; Miller, Mark S; Elcock, Adrian H

2016-04-12

GLYCAM06 and CHARMM36 are successful force fields for modeling carbohydrates. To correct recently identified deficiencies with both force fields, we adjusted intersolute nonbonded parameters to reproduce the experimental osmotic coefficient of glucose at 1 M. The modified parameters improve behavior of glucose and sucrose up to 4 M and improve modeling of a dextran 55-mer. While the modified parameters may not be applicable to all carbohydrates, they highlight the use of osmotic simulations to optimize force fields.

Probing the Importance of Charge Flux in Force Field Modeling.

Science.gov (United States)

Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank

2017-08-08

We analyze the conformational dependence of atomic charges and molecular dipole moments for a selection of ∼900 conformations of peptide models of the 20 neutral amino acids. Based on a set of reference density functional theory calculations, we partition the changes into effects due to changes in bond distances, bond angles, and torsional angles and into geometry and charge flux contributions. This allows an assessment of the limitations of fixed charge force fields and indications for how to design improved force fields. The torsional degrees of freedom are the main contribution to conformational changes of atomic charges and molecular dipole moments, but indirect effects due to change in bond distances and angles account for ∼25% of the variation. Charge flux effects dominate for changes in bond distances and are also the main component of the variation in bond angles, while they are ∼25% compared to the geometry variations for torsional degrees of freedom. The geometry and charge flux contributions to some extent produce compensating effects.

How well do force fields capture the strength of salt bridges in proteins?

Directory of Open Access Journals (Sweden)

Mustapha Carab Ahmed

2018-06-01

Full Text Available Salt bridges form between pairs of ionisable residues in close proximity and are important interactions in proteins. While salt bridges are known to be important both for protein stability, recognition and regulation, we still do not have fully accurate predictive models to assess the energetic contributions of salt bridges. Molecular dynamics simulation is one technique that may be used study the complex relationship between structure, solvation and energetics of salt bridges, but the accuracy of such simulations depends on the force field used. We have used NMR data on the B1 domain of protein G (GB1 to benchmark molecular dynamics simulations. Using enhanced sampling simulations, we calculated the free energy of forming a salt bridge for three possible lysine-carboxylate ionic interactions in GB1. The NMR experiments showed that these interactions are either not formed, or only very weakly formed, in solution. In contrast, we show that the stability of the salt bridges is overestimated, to different extents, in simulations of GB1 using seven out of eight commonly used combinations of fixed charge force fields and water models. We also find that the Amber ff15ipq force field gives rise to weaker salt bridges in good agreement with the NMR experiments. We conclude that many force fields appear to overstabilize these ionic interactions, and that further work may be needed to refine our ability to model quantitatively the stability of salt bridges through simulations. We also suggest that comparisons between NMR experiments and simulations will play a crucial role in furthering our understanding of this important interaction.

Time development of electric fields and currents in space plasmas

Directory of Open Access Journals (Sweden)

A. T. Y. Lui

2006-05-01

Full Text Available Two different approaches, referred to as Bu and Ej, can be used to examine the time development of electric fields and currents in space plasmas based on the fundamental laws of physics. From the Bu approach, the required equation involves the generalized Ohm's law with some simplifying assumptions. From the Ej approach, the required equation can be derived from the equation of particle motion, coupled self-consistently with Maxwell's equation, and the definition of electric current density. Recently, some strong statements against the Ej approach have been made. In this paper, we evaluate these statements by discussing (1 some limitations of the Bu approach in solving the time development of electric fields and currents, (2 the procedure in calculating self-consistently the time development of the electric current in space plasmas without taking the curl of the magnetic field in some cases, and (3 the dependency of the time development of magnetic field on electric current. It is concluded that the Ej approach can be useful to understand some magnetospheric problems. In particular, statements about the change of electric current are valid theoretical explanations of change in magnetic field during substorms.

Disappearance of the force-free current configuration at the first order vortex lattice phase transition in YBa 2Cu 3O 7-δ single crystals

Science.gov (United States)

van der Beek, C. J.; Indenbom, M. V.; Berseth, V.; Benoit, W.; Erb, A.; Flükiger, R.

1997-08-01

The anisotropy in the transverse AC susceptibility of YBa2Cu3O7-δ single crystals, induced by the periodic appearance of a force-free current configuration upon rotation of a superimposed DC field in the crystal plane, disappears at the vortex phase transition, indicating the loss of the vortex lines' stability against mutual cutting.

Vector electric field measurement via position-modulated Kelvin probe force microscopy

Science.gov (United States)

Dwyer, Ryan P.; Smieska, Louisa M.; Tirmzi, Ali Moeed; Marohn, John A.

2017-10-01

High-quality spatially resolved measurements of electric fields are critical to understanding charge injection, charge transport, and charge trapping in semiconducting materials. Here, we report a variation of frequency-modulated Kelvin probe force microscopy that enables spatially resolved measurements of the electric field. We measure electric field components along multiple directions simultaneously by employing position modulation and lock-in detection in addition to numeric differentiation of the surface potential. We demonstrate the technique by recording linescans of the in-plane electric field vector in the vicinity of a patch of trapped charge in a 2,7-diphenyl[1]benzothieno[3,2-b][1]benzothiophene (DPh-BTBT) organic field-effect transistor. This technique is simple to implement and should be especially useful for studying electric fields in spatially inhomogeneous samples like organic transistors and photovoltaic blends.

ANLIZE: a molecular mechanics force field visualization tool and its application to 18-crown-6.

Science.gov (United States)

Stolworthy, L D; Shirts, R B

1997-03-01

We describe a software tool that allows one to visualize and analyze the importance of each individual steric interaction in a molecular mechanics force field. ANLIZE is presently implemented for the Dreiding force field for use with the Cerius2 software package, but could be implemented in any molecular mechanics package with a graphical user interface. ANLIZE calculates individual interactions in the force field, sorts them by size, and displays them in several ways from a menu of choices. This allows the user to scan through selected interactions to visualize which interactions are the primary determinants of preferred conformations. The features of ANLIZE are illustrated using 18-crown-6 as an example, and the factors governing conformational preference in 18-crown-6 are demonstrated. Users of molecular mechanics packages are encouraged to demand this functionality from commercial software producers.

Simplified TiO2 force fields for studies of its interaction with biomolecules

Science.gov (United States)

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2015-06-01

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

Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields.

Science.gov (United States)

Furman, David; Carmeli, Benny; Zeiri, Yehuda; Kosloff, Ronnie

2018-05-04

Particle swarm optimization is a powerful metaheuristic population-based global optimization algorithm. However, when applied to non-separable objective functions its performance on multimodal landscapes is significantly degraded. Here we show that a significant improvement in the search quality and efficiency on multimodal functions can be achieved by enhancing the basic rotation-invariant particle swarm optimization algorithm with isotropic Gaussian mutation operators. The new algorithm demonstrates a superior performance across several nonlinear, multimodal benchmark functions compared to the rotation-invariant Particle Swam Optimization (PSO) algorithm and the well-established simulated annealing and sequential one-parameter parabolic interpolation methods. A search for the optimal set of parameters for the dispersion interaction model in ReaxFF-lg reactive force field is carried out with respect to accurate DFT-TS calculations. The resulting optimized force field accurately describes the equations of state of several high-energy molecular crystals where such interactions are of crucial importance. The improved algorithm also presents a better performance compared to a Genetic Algorithm optimization method in the optimization of a ReaxFF-lg correction model parameters. The computational framework is implemented in a standalone C++ code that allows a straightforward development of ReaxFF reactive force fields.

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...... and elevated temperature. The developed atomistic models provide a systematic refinement upon the well-known Canongia LopesPadua (CL&P) FF. Together with the original CL&P parameters the present models foster a computational investigation of ionic liquids....

Electric field distribution and current emission in a miniaturized geometrical diode

Science.gov (United States)

Lin, Jinpu; Wong, Patrick Y.; Yang, Penglu; Lau, Y. Y.; Tang, W.; Zhang, Peng

2017-06-01

We study the electric field distribution and current emission in a miniaturized geometrical diode. Using Schwarz-Christoffel transformation, we calculate exactly the electric field inside a finite vacuum cathode-anode (A-K) gap with a single trapezoid protrusion on one of the electrode surfaces. It is found that there is a strong field enhancement on both electrodes near the protrusion, when the ratio of the A-K gap distance to the protrusion height d /h spot checked against COMSOL simulations. We calculate the effective field enhancement factor for the field emission current, by integrating the local Fowler-Nordheim current density along the electrode surfaces. We systematically examine the electric field enhancement and the current rectification of the miniaturized geometrical diode for various geometric dimensions and applied electric fields.

Scalar self-interactions loosen constraints from fifth force searches

International Nuclear Information System (INIS)

Gubser, Steven S.; Khoury, Justin

2004-01-01

The mass of a scalar field mediating a fifth force is tightly constrained by experiments. We show, however, that adding a quartic self-interaction for such a scalar makes most tests much less constraining: the nonlinear equation of motion masks the coupling of the scalar to matter through the chameleon mechanism. We discuss consequences for fifth force experiments. In particular, we find that, with quartic coupling of order unity, a gravitational strength interaction with matter is allowed by current constraints. We show that our chameleon scalar field results in experimental signatures that could be detected through modest improvements of current laboratory set-ups

Non-monotonic field dependence of critical current in composite superconductors

International Nuclear Information System (INIS)

Andrianov, V.V.; Baev, V.P.; Ivanov, S.S.

1982-01-01

The nonmonotonic field dependence of critical current Im(B/sub a/ in composite superconductors is investigated experimentally for current and field varying simultaneously with final rates I and B/sub a/

Eddy current analysis in fusion devices

International Nuclear Information System (INIS)

Turner, L.R.

1988-06-01

In magnetic fusion devices, particularly tokamaks and reversed field pinch (RFP) experiments, time-varying magnetic fields are in intimate contact with electrically conducting components of the device. Induced currents, fields, forces, and torques result. This note reviews the analysis of eddy current effects in the following systems: Interaction of a tokamak plasma with the eddy currents in the first wall, blanket, and shield (FWBS) systems; Eddy currents in a complex but two-dimensional vacuum vessel, as in TFTR, JET, and JT-60; Eddy currents in the FWBS system of a tokamak reactor, such as NET, FER, or ITER; and Eddy currents in a RFP shell. The cited studies are chosen to be illustrative, rather than exhaustive. 42 refs

Model study of the influence of solar wind parameters on electric currents and fields in middle atmosphere at high latitudes

International Nuclear Information System (INIS)

Tonev, P.; Velinov, P.

2012-01-01

The electric currents and fields in the strato/mesosphere and lower ionosphere are a result mainly of tropospheric electrical generators (thunderstorms and electrified clouds) which principally determine their global distributions and magnitudes. There are, however, additional sources, e.g. the solar wind (SW), whose contribution to these currents and fields is realized by SW-magnetosphere-ionosphere coupling. This last causes creation of large trans-polar electric potential difference VPC in each polar cap of ∼ 30–140 kV and of horizontal scale ∼ 3000 km which is realized through field-aligned currents (FAC) and is controlled by SW parameters. The potential difference VPC forces formation of closure currents in the dynamo-region. Our study by simulation shows that much smaller currents penetrate into the lower atmospheric regions and influence characteristics of the global atmospheric electrical circuit (GEC). Also, the downward mapping of the horizontal electric fields due to the potential difference VPC leads to creation of very small, but non-negligible vertical electric fields at sea level. They have been demonstrated experimentally as significant (up to few tens of per cent) SW-controlled modifications of the GEC electric characteristics at the ground, at polar latitudes. Our model, based on simulation of Maxwell’s equations in the region 0–160 km under steady-state conditions show that similar but relatively much larger SW-dominated modifications of GEC characteristics take place in the strato/mesosphere and lower ionosphere at polar and high latitudes

Predictions of Phase Separation in Three-Component Lipid Membranes by the MARTINI Force Field

DEFF Research Database (Denmark)

Davis, Ryan S.; Sunil Kumar, P. B.; Sperotto, Maria Maddalena

2013-01-01

The phase behavior of the coarse-grained MARTINI model for three-component lipid bilayers composed of dipalmytoyl-phosphatidylcholine (DPPC), cholesterol (Chol), and an unsaturated phosphatidylcholine (PC) was systematically investigated by molecular dynamics simulations. The aim of this study...... is to understand which types of unsaturated PC induce the formation of thermodynamically stable coexisting phases when added to mixtures of DPPC and Chol and to unravel the mechanisms that drive phase separation in such three-component mixtures. Our simulations indicate that the currently used MARTINI force field...... PCs, such as dilinoleyl-phosphatidylcholine (DUPC) and diarachidonoyl-phosphatidylcholine (DAPC). Through systematic tweaking of the interactions between the hydrophobic groups of the PC molecules, we show that the appearance of phase separation in three-component lipid bilayers, as modeled through...

EFFICIENCY OF METAL SCRAP SEPARATION IN EDDY CURRENT SEPARATOR

Directory of Open Access Journals (Sweden)

Gordan Bedeković

2008-11-01

Full Text Available Eddy-current separation is most often method used for the recovery of non-ferrous metals (Al, Cu, Zn, Pb from solid wastes and also for separating non-ferrous metals from each other. The feed material comes to rotary drum and magnetic field by belt conveyer. The changing magnetic field induce eddy currents in conductive (metallic particles. Because interaction between this currents and the magnetic field electrodynamic forces will act on conductive particles. Therefore the trajectories of conductive particles will be different from the trajectories of the non-conductive ones. Separation is a result of the combined actions of several forces (electrodynamic, gravitational and frictional. The paper presents results of aluminium recovery from mixture of metallic particles in eddy current separator. Testing were conducted under field condition. Results shows that is possible achieve recovery of 99 % and concentrate quality of 89 % of aluminium (the paper is published in Croatian.

Dipole and quadrupole forces exerted on atoms in laser fields: The nonperturbative approach

International Nuclear Information System (INIS)

Sindelka, Milan; Moiseyev, Nimrod; Cederbaum, Lorenz S.

2006-01-01

Manipulation of cold atoms by lasers has so far been studied solely within the framework of the conventional dipole approximation, and the atom-light interaction has been treated using low order perturbation theory. Laser control of atomic motions has been ascribed exclusively to the corresponding light-induced dipole forces. In this work, we present a general theory to derive the potential experienced by an atom in a monochromatic laser field in a context analogous to the Born-Oppenheimer approximation for molecules in the field-free case. The formulation goes beyond the dipole approximation and gives rise to the field-atom coupling potential terms which so far have not been taken into consideration in theoretical or experimental studies. Contrary to conventional approaches, our method is based upon the many electron Floquet theory and remains valid also for high intensity laser fields (i.e., for a strongly nonperturbative atom-light interaction). As an illustration of the developed theory, we investigate the trapping of cold atoms in optical lattices. We find that for some atoms for specific laser parameters, despite the absence of the dipole force, the laser trapping is still possible due to the electric quadrupole forces. Namely, we show that by using realistic laser parameters one can form a quadrupole optical lattice which is sufficiently strong to trap Ca and Na atoms

Deformation Study of Lean Methane-Air Premixed Spherically Expanding Flames under a Negative Direct Current Electric Field

Directory of Open Access Journals (Sweden)

Chao Li

2016-09-01

Full Text Available This paper compares numerical simulations with experiments to study the deformation of lean premixed spherically expanding flames under a negative direct current (DC electric field. The experiments, including the flame deformation and the ionic distribution on the flame surface were investigated in a mesh to mesh electric field. Besides, a numerical model of adding an electric body force to the positive ions on the flame surface was also established to perform a relevant simulation. Results show that the spherical flame will acquire an elliptical shape with a marked flame stretch in the horizontal direction and a slight inhibition in the vertical direction under a negative DC electric field. Meanwhile, a non-uniform ionic distribution on the flame surface was also detected by the Langmuir probe. The simulation results from the numerical model show good agreement with experimental data. According to the velocity field analysis in simulation, it was found the particular motion of positive ions and neutral molecules on the flame surface should be responsible for the special flame deformation. When a negative DC electric field was applied, the majority of positive ions and colliding neutral molecules will form an ionic flow along the flame surface by a superposition of the electric field force and the aerodynamic drag. The ionic flow was not uniform and mainly formed on the upper and lower sides, so it will lead to a non-uniform ionic distribution along the flame surface. What’s more, this ionic flow will also induce two vortexes both inside and outside of the flame surface due to viscosity effects. The external vortexes could produce an entraining effect on the premixed gas and take away the heat from the flame surface by forced convection, and then suppress the flame propagation in the vertical direction, while, the inner vortexes would scroll the burned zones and induce an inward flow at the horizontal center, which could be the reason for the

Frequency shift, damping, and tunneling current coupling with quartz tuning forks in noncontact atomic force microscopy

Science.gov (United States)

Nony, Laurent; Bocquet, Franck; Para, Franck; Loppacher, Christian

2016-09-01

A combined experimental and theoretical approach to the coupling between frequency-shift (Δ f ) , damping, and tunneling current (It) in combined noncontact atomic force microscopy/scanning tunneling microscopy using quartz tuning forks (QTF)-based probes is reported. When brought into oscillating tunneling conditions, the tip located at the QTF prong's end radiates an electromagnetic field which couples to the QTF prong motion via its piezoelectric tensor and loads its electrodes by induction. Our approach explains how those It-related effects ultimately modify the Δ f and the damping measurements. This paradigm to the origin of the coupling between It and the nc-AFM regular signals relies on both the intrinsic piezoelectric nature of the quartz constituting the QTF and its electrodes design.

Plasma dynamics in current sheets

International Nuclear Information System (INIS)

Bogdanov, S.Yu.; Drejden, G.V.; Kirij, N.P.; AN SSSR, Leningrad

1992-01-01

Plasma dynamics in successive stages of current sheet evolution is investigated on the base of analysis of time-spatial variations of electron density and electrodynamic force fields. Current sheet formation is realized in a two-dimensional magnetic field with zero line under the action of relatively small initial disturbances (linear regimes). It is established that in the limits of the formed sheet is concentrated dense (N e ∼= 10 16 cm -3 ) (T i ≥ 100 eV, bar-Z i ≥ 2) hot pressure of which is balanced by the magnetic action of electrodynamic forces is carried out both plasma compression in the sheet limits and the acceleration along the sheet surface from a middle to narrow side edges

The Röntgen interaction and forces on dipoles in time-modulated optical fields

Science.gov (United States)

Sonnleitner, Matthias; Barnett, Stephen M.

2017-12-01

The Röntgen term is an often neglected contribution to the interaction between an atom and an electromagnetic field in the electric dipole approximation. In this work we discuss how this interaction term leads to a difference between the kinetic and canonical momentum of an atom which, in turn, leads to surprising radiation forces acting on the atom. We use a number of examples to explore the main features of this interaction, namely forces acting against the expected dipole force or accelerations perpendicular to the beam propagation axis.

Continuous micro-feeding of fine cohesive powders actuated by pulse inertia force and acoustic radiation force in ultrasonic standing wave field.

Science.gov (United States)

Wang, Hongcheng; Wu, Liqun; Zhang, Ting; Chen, Rangrang; Zhang, Linan

2018-07-10

Stable continuous micro-feeding of fine cohesive powders has recently gained importance in many fields. However, it remains a great challenge in practice because of the powder aggregate caused by interparticle cohesive forces in small capillaries. This paper describes a novel method of feeding fine cohesive powder actuated by a pulse inertia force and acoustic radiation force simultaneously in an ultrasonic standing wave field using a tapered glass nozzle. Nozzles with different outlet diameters are fabricated using glass via a heating process. A pulse inertia force is excited to drive powder movement to the outlet section of the nozzle in a consolidated columnar rod mode. An acoustic radiation force is generated to suspend the particles and make the rod break into large quantities of small agglomerates which impact each other randomly. So the aggregation phenomenon in the fluidization of cohesive powders can be eliminated. The suspended powder is discharged continuously from the nozzle orifice owing to the self-gravities and collisions between the inner particles. The micro-feeding rates can be controlled accurately and the minimum values for RespitoseSV003 and Granulac230 are 0.4 mg/s and 0.5 mg/s respectively. The relative standard deviations of all data points are below 0.12, which is considerably smaller than those of existing vibration feeders with small capillaries. Copyright © 2018 Elsevier B.V. All rights reserved.

Spin currents from Helium in intense-field photo-ionization

International Nuclear Information System (INIS)

Bhattacharyya, S; Mukherjee, Mahua; Chakrabarti, J; Faisal, F H M

2007-01-01

Spin dynamics is studied by computing spin-dependent ionization current of He in intense laser field in relativistic field theoretic method. Spin-flip and spin-asymmetry in current generation is obtained with circularly polarized light. The spin-flip is a dynamical effect of intense laser field on an ionized spinning electron. Transformation properties of the up and down spin ionization amplitudes show that the sign of spin can be controlled by a change of helicity of the laser photons from outside

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.

Effect of magnetic field and radiative condensation on the Jeans instability of dusty plasma with polarization force

International Nuclear Information System (INIS)

Prajapati, R.P.

2013-01-01

The Jeans instability of self-gravitating dusty plasma with polarization force is investigated considering the effects of magnetic field, dust temperature and radiative condensation. The condition of Jeans instability and expression of critical Jeans wave number are obtained which depend upon polarization force and dust temperature but these are unaffected by the presence of magnetic field. The radiative heat-loss functions also modify the Jeans condition of instability and expression of critical Jeans wave number. It is observed that the polarization force and ratio of radiative heat-loss functions have destabilizing while magnetic field and dust temperature have stabilizing influence on the growth rate of Jeans instability.

Motionally-induced electromagnetic fields generated by idealized ocean currents

Science.gov (United States)

Tyler, R. H.; Mysak, L. A.

Using the induction equation, we investigate the generation of electromagnetic fields by the motional electromagnetic induction due to ocean currents. In this paper, solutions are presented for a linear induction equation for the magnetic flux density vector which contains prescribed time-independent ocean current and conductivity fields. Once the magnetic flux density is known, the electric field and electric current density are easily obtained by differentiation. Solutions are given for several examples of idealized flow which include: 1) Vertically and horizontally sheared plane-parallel flow with depth-dependent conductivity; 2) A simple Stommel circulation gyre; and 3) Symmetric gyres. The results indicate that typical ocean current features induce magnetic fields with magnitudes reaching 100's of nT within the water and about 1-10 outside of the water. For the case of a field of gyres, the ocean-induced magnetic fields decay away from the ocean on spatial scales set by the horizontal scale of the ocean feature. At the altitudes of magnetic field satellite surveys, ocean-induced magnetic fields may retain values of a few nT, which are strong enough to be detected. Thus it is concluded that satellite observations of the earth's main magnetic field and, in particular, the observed temporal variations, could be affected by the ocean circulation. Summary and discussion In Section 3, we found exact solutions to the induction equation for idealized flows. The results gave magnitudes of about tens to hundreds of nT for the magnetic fields bH, about 10-5 V/m for the electric fields E, and about 10-5 A/m2 for the electric current density J induced by the ocean currents. These figures are in general agreement with the calculations of Lilley et al. (1993). In Section 4.2 we obtained solutions for the magnetic field above the ocean surface for the case of a Stommel gyre and a field of symmetric gyres. It was found in the last case that ocean gyres with a total transport

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

Correlation between Auroral kilometric radiation and field-aligned currents

International Nuclear Information System (INIS)

Green, J.L.; Saflekos, N.A.; Gurnett, D.A.; Potemra, T.A.

1982-01-01

Simultaneous observations of field-aligned currents (FAC) and auroral kilometric radiation (AKR) are compared from the polar-orbiting satellites Triad and Hawkeye. The Triad observations were restricted to the evening-to-midnight local time sector (1900 to 0100 hours magnetic local time) in the northern hemisphere. This is the region in which the most intense storms of AKR are believed to originate. The Hawkeye observations were restricted to when the satellite was in the AKR emission cone in the northern hemisphere and at radial distances > or =7R/sub E/ (earth radii) to avoid local propagation cutoff effects. A(R/7R/sub E/) 2 normalization to the power flux measurements of the kilometric radiation from Hawkeye is used to take into account the radial dependence of this radiation and to scale all intensity measurements so that they are independent of Hawkeye's position in the emission cone. Integrated field-aligned current intensities from Triad are determined from the observed transverse magnetic field disturbances. There appears to be a weak correlation between AKR intensity and the integrated current sheet intensity of field-aligned currents. In general, as the intensity of auroral kilometric radiation increases so does the integrated auroral zone current sheet intensity increase. Statistically, the linear correlation coefficient between the log of the AKR power flux and the log of the current sheet intensity is 0.57. During weak AKR bursts ( - 18 W m - 2 Hz - 1 ), Triad always observed weak FAC'S ( - 1 ), and when Triad observed large FAC's (> or =0.6 A m - 1 ), the AKR intensity from Hawkeye was moderately intense (10 - 5 to 10 - 14 W m - 2 Hz - 1 ) to intense (>10 - 14 W m - 2 Hz - 1 ). It is not clear from these preliminary results what the exact role is that auroral zone field-aligned currents play in the generation or amplification of auroral kilometric radiation

Analysis of PM Magnetization Field Effects on the Unbalanced Magnetic Forces due to Rotor Eccentricity in BLDC Motors

Directory of Open Access Journals (Sweden)

S. Mahdiuon-Rad

2013-08-01

Full Text Available This paper investigates both static and dynamic eccentricities in single phase brushless DC (BLDC motors and analyzes the effect of the PM magnetization field on unbalanced magnetic forces acting on the rotor. Three common types of PM magnetization field patterns including radial, parallel and sinusoidal magnetizations are considered. In both static and dynamic eccentricities, harmonic components of the unbalanced magnetic forces on the rotor are extracted and analyzed. Based on simulation results, the magnetization fields that produce the lowest and highest unbalanced magnetic forces are determined in rotor eccentricity conditions.

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

Energy Technology Data Exchange (ETDEWEB)

Afanas' ev, A A; Rubinov, A N [B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk (Belarus); Gaida, L S; Guzatov, D V; Svistun, A Ch [Yanka Kupala State University of Grodno, Grodno (Belarus)

2015-10-31

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

Power and momentum relations in rotating magnetic field current drive

Energy Technology Data Exchange (ETDEWEB)

Hugrass, W N [Flinders Univ. of South Australia, Bedford Park. School of Physical Sciences

1984-01-01

The use of rotating magnetic fields (RMF) to drive steady currents in plasmas involves a transfer of energy and angular momentum from the radio frequency source feeding the rotating field coils to the plasma. The power-torque relationships in RMF systems are discussed and the analogy between RMF current drive and the polyphase induction motor is explained. The general relationship between the energy and angular momentum transfer is utilized to calculate the efficiency of the RMF plasma current drive. It is found that relatively high efficiencies can be achieved in RMF current drive because of the low phase velocity and small slip between the rotating field and the electron fluid.

Streamwise-body-force-model for rapid simulation combining internal and external flow fields

Directory of Open Access Journals (Sweden)

Cui Rong

2016-10-01

Full Text Available A streamwise-body-force-model (SBFM is developed and applied in the overall flow simulation for the distributed propulsion system, combining internal and external flow fields. In view of axial stage effects, fan or compressor effects could be simplified as body forces along the streamline. These body forces which are functions of local parameters could be added as source terms in Navier-Stokes equations to replace solid boundary conditions of blades and hubs. The validation of SBFM with uniform inlet and distortion inlet of compressors shows that pressure performance characteristics agree well with experimental data. A three-dimensional simulation of the integration configuration, via a blended wing body aircraft with a distributed propulsion system using the SBFM, has been completed. Lift coefficient and drag coefficient agree well with wind tunnel test results. Results show that to reach the goal of rapid integrated simulation combining internal and external flow fields, the computational fluid dynamics method based on SBFM is reasonable.

Initial magnetic field decay of the superconducting magnet in persistent current mode

International Nuclear Information System (INIS)

Yamamoto, S.; Yanada, T.

1988-01-01

The initial magnetic field decay in the persistent current mode of a magnetic resonance imaging magnet has been studied experimentally. The field decay is greater than the steady field decay due to joint resistances of conductors. Imaging experiments cannot be carried out during the periods, which last ten or more hours. The current distribution in the multifilamentory conductor is non-uniform just after the energization. It is suggested that the change of the current distribution causes the initial magnetic field decay. A 6th order superconducting magnet was prepared for experiments (central field = 0.35 T, inner diameters = 1 m, length = 1.86 m). The steady state magnetic field decay was 7*10/sup -8//hr. The initial magnetic field decay was 3*10/sup -6//hr. Overshoot currents (101 and 105 percent of the rated current) were applied to the magnet and the current reduced to the rated current to improve the initial decay. The energizing and de-energizing rate of the field was 1.8 gauss/second. No initial decay was observed when 105 percent current pattern was applied to the magnet

Space-charge-limited currents for cathodes with electric field enhanced geometry

Energy Technology Data Exchange (ETDEWEB)

Lai, Dingguo, E-mail: laidingguo@nint.ac.cn; Qiu, Mengtong; Xu, Qifu [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, Xi' an 701124 (China); Huang, Zhongliang [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China)

2016-08-15

This paper presents the approximate analytic solutions of current density for annulus and circle cathodes. The current densities of annulus and circle cathodes are derived approximately from first principles, which are in agreement with simulation results. The large scaling laws can predict current densities of high current vacuum diodes including annulus and circle cathodes in practical applications. In order to discuss the relationship between current density and electric field on cathode surface, the existing analytical solutions of currents for concentric cylinder and sphere diodes are fitted from existing solutions relating with electric field enhancement factors. It is found that the space-charge-limited current density for the cathode with electric-field enhanced geometry can be written in a general form of J = g(β{sub E}){sup 2}J{sub 0}, where J{sub 0} is the classical (1D) Child-Langmuir current density, β{sub E} is the electric field enhancement factor, and g is the geometrical correction factor depending on the cathode geometry.

MODELING MAGNETIC FIELD STRUCTURE OF A SOLAR ACTIVE REGION CORONA USING NONLINEAR FORCE-FREE FIELDS IN SPHERICAL GEOMETRY

International Nuclear Information System (INIS)

Guo, Y.; Ding, M. D.; Liu, Y.; Sun, X. D.; DeRosa, M. L.; Wiegelmann, T.

2012-01-01

We test a nonlinear force-free field (NLFFF) optimization code in spherical geometry using an analytical solution from Low and Lou. Several tests are run, ranging from idealized cases where exact vector field data are provided on all boundaries, to cases where noisy vector data are provided on only the lower boundary (approximating the solar problem). Analytical tests also show that the NLFFF code in the spherical geometry performs better than that in the Cartesian one when the field of view of the bottom boundary is large, say, 20° × 20°. Additionally, we apply the NLFFF model to an active region observed by the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory (SDO) both before and after an M8.7 flare. For each observation time, we initialize the models using potential field source surface (PFSS) extrapolations based on either a synoptic chart or a flux-dispersal model, and compare the resulting NLFFF models. The results show that NLFFF extrapolations using the flux-dispersal model as the boundary condition have slightly lower, therefore better, force-free, and divergence-free metrics, and contain larger free magnetic energy. By comparing the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the Atmospheric Imaging Assembly on board SDO, we find that the NLFFF performs better than the PFSS not only for the core field of the flare productive region, but also for large EUV loops higher than 50 Mm.

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

NARCIS (Netherlands)

Engelhart, Denise; Schouten, Alfred Christiaan; Pasma, Jantsje; Aarts, Ronald G.K.M.; Pasma, J.; Meskers, Carel; Maier, Andrea; van der Kooij, 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

Critical currents and fields of disordered nanocrystalline superconductors

International Nuclear Information System (INIS)

Yavary, H.; Shahzamanian, M.A.; Rabbani, H.

2007-01-01

Full text: There is an enormous effort directed at increasing the upper critical field of the superconducting materials because this upper critical field provides a fundamental limit to the maximum field a magnet system can produce. High-energy particle accelerators and medical resonance imaging body scanners are limited by the for NbTi (10 T). Gigahertz class nuclear-magnetic-resonance and high field laboratory magnets are limited by for Nb 3 Sn (23 T) [1]. However, the values of critical current density are too low for industrial use, possibly because of degraded or nonsuperconducting phases, such as MoS 2 or Mo 2 S 3 , at the grain boundaries or because the pinning site density is not high enough. It has long been known that decreasing the grain size of low-temperature superconducting (LTS) materials, such as Nb 3 Sn, increases the density of flux pinning sites and hence. Nanocrystalline materials are characterized by ultrafine grains and a high density of grain boundaries [2]. Hence nanocrystalline materials can exhibit unusual physical, chemical, and mechanical properties with respect to conventional polycrystalline materials. The purpose of this paper is to investigate the structure of currents and fields in disordered nanocrystalline superconducting materials by the use of quasiclassical many body techniques. The Keldish Greens functions are used to calculate the current density of the system. Since the disorder and microstructure of these nanocrystalline materials are on a sufficiently short length scale as to increase both the density of pinning site and the upper critical field. (authors)

Low-energy oxygen bombardment of silicon by MD simulations making use of a reactive force field

International Nuclear Information System (INIS)

Philipp, P.; Briquet, L.; Wirtz, T.; Kieffer, J.

2011-01-01

In the field of Secondary Ion Mass Spectrometry (SIMS), ion-matter interactions have been largely investigated by numerical simulations. For MD simulations related to inorganic samples, mostly classical force fields assuming stable bonding structure have been used. In materials science, level-three force fields capable of simulating the breaking and formation of chemical bonds have recently been conceived. One such force field has been developed by John Kieffer . This potential includes directional covalent bonds, Coulomb and dipolar interaction terms, dispersion terms, etc. Important features of this force field for simulating systems that undergo significant structural reorganization are (i) the ability to account for the redistribution of electron density upon ionization, formation, or breaking of bonds, through a charge transfer term, and (ii) the fact that the angular constraints dynamically adjust when a change in the coordination number of an atom occurs. In this paper, the modification of the force field to allow for an exact description of the sputtering process, the influence of this modification on previous results obtained for phase transitions in glasses as well as properties of particles sputtered at 250-1000 eV from a mono-crystalline silicon sample will be presented. The simulation results agree qualitatively with predictions from experiments or models. Most atoms are sputtered from the first monolayer: for an impact energy of 250 eV up to 86% of the atoms are sputtered from the first monolayer and for 750 eV, this percentage drops to 61%, with 89% of the atoms being sputtered from the first two monolayers. For sputtering yields, 250 and 500 eV results agree with experimental data, but for 750 eV sub-channelling in the pristine sample becomes more important than in experiments where samples turn amorphous under ion bombardment.

Conceptual design of a forced-flow-cooled 20-kA current lead using Ag-alloy-sheathed Bi-2223 high-temperature superconductors

International Nuclear Information System (INIS)

Heller, R.

1994-11-01

The use of high-temperature superconductors in current leads to reduce refrigeration power has been investigated by many groups in the past. Most used YBCO and Bi-2212 bulk superconductors, although their critical current density is not very high. In this paper, BI-2223 HTSC tapes sheathed with Ag alloys are used in the design of a 20-kA current lead because of their higher critical current in medium magnetic fields. The lead current of 20 kA is related to the coil current of the planned stellarator WENDELSTEIN 7-X. Forced-now helium cooling has been used in the design, allowing position-independent and well-controlled operation. The design characteristics of the lead are presented and 4-K helium cooling of the whole lead, as well as 60-K helium cooling of the copper part of the lead, is discussed. The power consumption at zero current, and the lead's behaviour in case of loss of coolant flow, are given, The results of the design allow extrapolation to current leads of the 50-kA range

Current-induced forces: a new mechanism to induce negative differential resistance and current-switching effect in molecular junctions

Science.gov (United States)

Gu, Lei; Fu, Hua-Hua

2015-12-01

Current-induced forces can excite molecules, polymers and other low-dimensional materials, which in turn leads to an effective gate voltage through Holstein interaction. Here, by taking a short asymmetric DNA junction as an example, and using the Langevin approach, we find that when suppression of charge transport by the effective gate voltage surpasses the current increase from an elevated voltage bias, the current-voltage (I-V) curves display strong negative differential resistance (NDR) and perfect current-switching characteristics. The asymmetric DNA chain differs in mechanical stability under inverse voltages and the I-V curve is asymmetric about inverse biases, which can be used to understand recent transport experiments on DNA chains, and meanwhile provides a new strategy to realize NDR in molecular junctions and other low-dimensional quantum systems.

Current-induced forces: a new mechanism to induce negative differential resistance and current-switching effect in molecular junctions

International Nuclear Information System (INIS)

Gu, Lei; Fu, Hua-Hua

2015-01-01

Current-induced forces can excite molecules, polymers and other low-dimensional materials, which in turn leads to an effective gate voltage through Holstein interaction. Here, by taking a short asymmetric DNA junction as an example, and using the Langevin approach, we find that when suppression of charge transport by the effective gate voltage surpasses the current increase from an elevated voltage bias, the current-voltage (I–V) curves display strong negative differential resistance (NDR) and perfect current-switching characteristics. The asymmetric DNA chain differs in mechanical stability under inverse voltages and the I–V curve is asymmetric about inverse biases, which can be used to understand recent transport experiments on DNA chains, and meanwhile provides a new strategy to realize NDR in molecular junctions and other low-dimensional quantum systems. (paper)

Photonic chiral current and its anomaly in a gravitational field

International Nuclear Information System (INIS)

Dolgov, A.D.; Khriplovich, I.B.; Vajnshtejn, A.I.; Zakharov, V.I.

1988-01-01

The notion of chirality for electromagnetic field which is conserved in interactions with gravitons is formulated. The correponding chiral current is the one-particle-state analogue of the Pauli-Lubansky vector. The anomaly of this current in an external gravitational field is found. The results obtained are used for the calculation of the electromagnetic radiative correction to the fermionic chiral anomaly in a gravitational field

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

Static current-sheet models of quiescent prominences

Science.gov (United States)

Wu, F.; Low, B. C.

1986-12-01

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

TEMPORAL AND SPATIAL RELATIONSHIP OF FLARE SIGNATURES AND THE FORCE-FREE CORONAL MAGNETIC FIELD

Energy Technology Data Exchange (ETDEWEB)

Thalmann, J. K.; Veronig, A.; Su, Y., E-mail: julia.thalmann@uni-graz.at [Institute of Physics/IGAM, University of Graz, Universitätsplatz 5/II, A-8010 Graz (Austria)

2016-08-01

We investigate the plasma and magnetic environment of active region NOAA 11261 on 2011 August 2 around a GOES M1.4 flare/CME (SOL2011-08-02T06:19). We compare coronal emission at the (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 in the lower solar atmosphere. These locations are used to calculate field lines from three-dimensional (3D) nonlinear force-free magnetic field models, established on the basis of SDO HMI photospheric vector magnetic field maps. Using 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. A comparison to post-flare loops observed later above the limb in STEREO EUVI images supports this velocity estimate. Furthermore, we provide evidence for an implosion of parts of the flaring coronal model magnetic field, and identify the corresponding coronal sub-volumes associated with the loss of magnetic energy. Finally, we spatially relate the build up of magnetic energy in the 3D models to highly sheared fields, established due to the dynamic relative motions of polarity patches within the active region.

The attenuation of the levitation force of HTS bulk exposed to AC magnetic field on the above NdFeB guideway

International Nuclear Information System (INIS)

Liu Minxian; Wang Yan

2012-01-01

The characteristic of the levitation force relaxation was studied by experiment. The levitation force is attenuated with the application of the AC external magnetic field. The decay increases with the amplitude of the A external magnetic field. The decay is almost independent of the frequency of AC field. In the present High Temperature Superconducting (HTS) maglev vehicle system, the air gaps between the adjacent permanent magnets make the magnetic fields above the NdFeB guideway non-uniform. So it is required to study the characteristics of levitation force of the HTS bulk affected by the non-uniform applied magnetic fields along the moving direction. In this paper, we have studied the characteristics of the levitation force relaxation by an experiment in which AC magnetic field generated by an electromagnet is used to simulate the time-varying magnetic field caused by the inhomogeneity of the NdFeB guideway. From the experiment results, it is found that the levitation force is attenuated with the application of the AC field, and the attenuation is increased with the amplitude of the AC field, but the attenuation is almost independent of the frequency the AC magnetic field.

The attenuation of the levitation force of HTS bulk exposed to AC magnetic field on the above NdFeB guideway

Energy Technology Data Exchange (ETDEWEB)

Liu Minxian, E-mail: liukey_sjtu@263.net [School of Computer Science and Technology, Southwest University of Science and Technology, Mianyang, Sichuan 621010 (China); Wang Yan [Luoyang Institute of Science and Technology, Luoyang, Henan 471023 (China)

2012-01-15

The characteristic of the levitation force relaxation was studied by experiment. The levitation force is attenuated with the application of the AC external magnetic field. The decay increases with the amplitude of the A external magnetic field. The decay is almost independent of the frequency of AC field. In the present High Temperature Superconducting (HTS) maglev vehicle system, the air gaps between the adjacent permanent magnets make the magnetic fields above the NdFeB guideway non-uniform. So it is required to study the characteristics of levitation force of the HTS bulk affected by the non-uniform applied magnetic fields along the moving direction. In this paper, we have studied the characteristics of the levitation force relaxation by an experiment in which AC magnetic field generated by an electromagnet is used to simulate the time-varying magnetic field caused by the inhomogeneity of the NdFeB guideway. From the experiment results, it is found that the levitation force is attenuated with the application of the AC field, and the attenuation is increased with the amplitude of the AC field, but the attenuation is almost independent of the frequency the AC magnetic field.

Computer simulation of induced electric currents and fields in biological bodies by 60 Hz magnetic fields

International Nuclear Information System (INIS)

Xi Weiguo; Stuchly, M.A.; Gandhi, O.P.

1993-01-01

Possible health effects of human exposure to 60 Hz magnetic fields are a subject of increasing concern. An understanding of the coupling of electromagnetic fields to human body tissues is essential for assessment of their biological effects. A method is presented for the computerized simulation of induced electric currents and fields in bodies of men and rodents from power-line frequency magnetic fields. In the impedance method, the body is represented by a 3 dimensional impedance network. The computational model consists of several tens of thousands of cubic numerical cells and thus represented a realistic shape. The modelling for humans is performed with two models, a heterogeneous model based on cross-section anatomy and a homogeneous one using an average tissue conductivity. A summary of computed results of induced electric currents and fields is presented. It is confirmed that induced currents are lower than endangerous current levels for most environmental exposures. However, the induced current density varies greatly, with the maximum being at least 10 times larger than the average. This difference is likely to be greater when more detailed anatomy and morphology are considered. 15 refs., 2 figs., 1 tab

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...... exist both on open and closed field lines and are created by the shear of the newly reconnected field lines against the mantle field as they are convected tailward by the solar wind. When the IMF rotates from northward toward east, the magnetospheric mapping regions of the NBZ currents likewise rotates...

Probing Field Distributions on Waveguide Structures with an Atomic Force/Photon Scanning Tunneling Microscope

NARCIS (Netherlands)

Borgonjen, E.G.; Borgonjen, E.G.; Moers, M.H.P.; Moers, M.H.P.; Ruiter, A.G.T.; van Hulst, N.F.

1995-01-01

A 'stand-alone' Photon Scanning Tunneling Microscope combined with an Atomic force Microscope, using a micro-fabricated silicon-nitride probe, is applied to the imaging of field distribution in integrated optical ridge waveguides. The electric field on the waveguide is locally probed by coupling to

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. Copyright © 2013 Elsevier Ltd. All rights reserved.

Application of Enlisted Force Retention Levels and Career Field Stability

Science.gov (United States)

2017-03-23

APPLICATION OF ENLISTED FORCE RETENTION LEVELS AND CAREER FIELD STABILITY THESIS Presented to the Faculty Department of Operational Sciences ...Fulfillment of the Requirements for the Degree of Master of Science in Operations Research Jamie T. Zimmermann, MS, BS Captain, USAF March 2017...Appendix B. The function proc lifetest is a nonparametric estimate of the survivor function using either the Kaplan-Meier method or the actuarial

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains.

Science.gov (United States)

Sabater, Carlos; Untiedt, Carlos; van Ruitenbeek, Jan M

2015-01-01

This experimental work aims at probing current-induced forces at the atomic scale. Specifically it addresses predictions in recent work regarding the appearance of run-away modes as a result of a combined effect of the non-conservative wind force and a 'Berry force'. The systems we consider here are atomic chains of Au and Pt atoms, for which we investigate the distribution of break down voltage values. We observe two distinct modes of breaking for Au atomic chains. The breaking at high voltage appears to behave as expected for regular break down by thermal excitation due to Joule heating. However, there is a low-voltage breaking mode that has characteristics expected for the mechanism of current-induced forces. Although a full comparison would require more detailed information on the individual atomic configurations, the systems we consider are very similar to those considered in recent model calculations and the comparison between experiment and theory is very encouraging for the interpretation we propose.

Transfer functions of laminar premixed flames subjected to forcing by acoustic waves, AC electric fields, and non-thermal plasma discharges

KAUST Repository

Lacoste, Deanna

2016-06-23

The responses of laminar methane-air flames to forcing by acoustic waves, AC electric fields, and nanosecond repetitively pulsed (NRP) glow discharges are reported here. The experimental setup consists of an axisymmetric burner with a nozzle made from a quartz tube. Three different flame geometries have been studied: conical, M-shaped and V-shaped flames. A central stainless steel rod is used as a cathode for the electric field and plasma excitations. The acoustic forcing is obtained with a loudspeaker located at the bottom part of the burner. For forcing by AC electric fields, a metallic grid is placed above the rod and connected to an AC power supply. Plasma forcing is obtained by applying high-voltage pulses of 10-ns duration applied at 10 kHz, between the rod and an annular stainless steel ring, placed at the outlet of the quartz tube. The chemiluminescence of CH is used to determine the heat release rate fluctuations. For forcing by acoustic waves and plasma, the geometry of the flame plays a key role in the response of the combustion, while the flame shape does not affect the response of the combustion to electric field forcing. The flame response to acoustic forcing of about 10% of the incoming flow is similar to those obtained in the literature. The flames are found to be responsive to an AC electric field across the whole range of frequencies studied. A forcing mechanism, based on the generation of ionic wind, is proposed. The gain of the transfer function obtained for plasma forcing is found to be up to 5 times higher than for acoustic forcing. A possible mechanism of plasma forcing is introduced.

Transfer functions of laminar premixed flames subjected to forcing by acoustic waves, AC electric fields, and non-thermal plasma discharges

KAUST Repository

Lacoste, Deanna; Xiong, Yuan; Moeck, Jonas P.; Chung, Suk-Ho; Roberts, William L.; Cha, Min

2016-01-01

The responses of laminar methane-air flames to forcing by acoustic waves, AC electric fields, and nanosecond repetitively pulsed (NRP) glow discharges are reported here. The experimental setup consists of an axisymmetric burner with a nozzle made from a quartz tube. Three different flame geometries have been studied: conical, M-shaped and V-shaped flames. A central stainless steel rod is used as a cathode for the electric field and plasma excitations. The acoustic forcing is obtained with a loudspeaker located at the bottom part of the burner. For forcing by AC electric fields, a metallic grid is placed above the rod and connected to an AC power supply. Plasma forcing is obtained by applying high-voltage pulses of 10-ns duration applied at 10 kHz, between the rod and an annular stainless steel ring, placed at the outlet of the quartz tube. The chemiluminescence of CH is used to determine the heat release rate fluctuations. For forcing by acoustic waves and plasma, the geometry of the flame plays a key role in the response of the combustion, while the flame shape does not affect the response of the combustion to electric field forcing. The flame response to acoustic forcing of about 10% of the incoming flow is similar to those obtained in the literature. The flames are found to be responsive to an AC electric field across the whole range of frequencies studied. A forcing mechanism, based on the generation of ionic wind, is proposed. The gain of the transfer function obtained for plasma forcing is found to be up to 5 times higher than for acoustic forcing. A possible mechanism of plasma forcing is introduced.

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.

Fano resonance of the ultrasensitve optical force excited by Gaussian evanescent field

International Nuclear Information System (INIS)

Yang, Yang; Li, Jiafang; Li, Zhi-Yuan

2015-01-01

In this paper, we study the angle-dependent Fano-like optical force spectra of plasmonic Ag nanoparticles, which exhibit extraordinary transformation from Lorentzian resonance to Fano resonance when excited by a Gaussian evanescent wave. We systematically analyze the behavior of this asymmetric scattering induced optical force under different conditions and find that this Fano interference-induced force is ultrasensitive to the excitation wavelength, incident angle and particle size, as well as the core–shell configuration, which could be useful for wavelength- and angle-dependent size-selective optical manipulation. The origin of this Fano resonance is further identified as the interference between the two adjacent-order multipolar plasmonic modes excited in the Ag particle under the excitation of an inhomogeneously distributed evanescent field. (paper)

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

Science.gov (United States)

Pukrittayakamee, A.; Malshe, M.; Hagan, M.; Raff, L. M.; Narulkar, R.; Bukkapatnum, S.; Komanduri, R.

2009-04-01

An improved neural network (NN) approach is presented for the simultaneous development of accurate potential-energy hypersurfaces and corresponding force fields that can be utilized to conduct ab initio molecular dynamics and Monte Carlo studies on gas-phase chemical reactions. The method is termed as combined function derivative approximation (CFDA). The novelty of the CFDA method lies in the fact that although the NN has only a single output neuron that represents potential energy, the network is trained in such a way that the derivatives of the NN output match the gradient of the potential-energy hypersurface. Accurate force fields can therefore be computed simply by differentiating the network. Both the computed energies and the gradients are then accurately interpolated using the NN. This approach is superior to having the gradients appear in the output layer of the NN because it greatly simplifies the required architecture of the network. The CFDA permits weighting of function fitting relative to gradient fitting. In every test that we have run on six different systems, CFDA training (without a validation set) has produced smaller out-of-sample testing error than early stopping (with a validation set) or Bayesian regularization (without a validation set). This indicates that CFDA training does a better job of preventing overfitting than the standard methods currently in use. The training data can be obtained using an empirical potential surface or any ab initio method. The accuracy and interpolation power of the method have been tested for the reaction dynamics of H+HBr using an analytical potential. The results show that the present NN training technique produces more accurate fits to both the potential-energy surface as well as the corresponding force fields than the previous methods. The fitting and interpolation accuracy is so high (rms error=1.2 cm-1) that trajectories computed on the NN potential exhibit point-by-point agreement with corresponding

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

Energy Technology Data Exchange (ETDEWEB)

Tamma, Venkata Ananth [CaSTL Center, Department of Chemistry, University of California, Irvine, California 92697 (United States); Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu [Department of Electrical Engineering and Computer Science, 142 Engineering Tower, University of California, Irvine, California 92697 (United States); Nowak, Derek [Molecular Vista, Inc., 6840 Via Del Oro, San Jose, California 95119 (United States)

2016-06-06

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

Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme

OpenAIRE

Buck, Matthias; Bouguet-Bonnet, Sabine; Pastor, Richard W.; MacKerell, Alexander D.

2005-01-01

The recently developed CMAP correction to the CHARMM22 force field (C22) is evaluated from 25 ns molecular dynamics simulations on hen lysozyme. Substantial deviations from experimental backbone root mean-square fluctuations and N-H NMR order parameters obtained in the C22 trajectories (especially in the loops) are eliminated by the CMAP correction. Thus, the C22/CMAP force field yields improved dynamical and structural properties of proteins in molecular dynamics simulations.

Optical currents in vector fields

DEFF Research Database (Denmark)

Angelsky, O. V.; Gorsky, M. P.; Maksimyak, P. P.

2011-01-01

The influence of phase relations and the degree of mutual coherence of superimposing waves in the arrangements of twowave superposition on the characteristics of the microparticle's motion has been analyzed. The prospects of studying temporal coherence using the proposed approach are made. For th....... For the first time, we have shown experimentally the possibility of diagnostics the optical currents in liquids caused by polarization characteristics of an optical field alone, using test metallic particles of nanoscale....

Implications of confining force field structures in hard hadronic processes

International Nuclear Information System (INIS)

Bengtsson, H.-U.

1983-04-01

This thesis is centered on the study of confining force field structures in hard scattering processes. Perturbative QCD provides the means of calculating any process on the parton level, but to be able accurately to describe the actual outcome of an event, one still needs a phenomenological model for how quarks and gluons transform into observable hadrons. One such model is based on the assumption that the particles are produced by the confining fields stretched between the partons. The actual particle distributions will then depend on the topology of the confining fields. We have developed a Monte Carlo program to simulate complete events in hard scattering, and we use this to study the properties of the confining field in different trigger situations. We further look at the amount of hard processes that can be expected in experiments that trigger on transverse energy sum (calorimeter experiments). Finally, we investigate charm production within our model. (author)