Wiggler magnetic field assisted third harmonic generation in expanding clusters

Science.gov (United States)

Vij, Shivani

2018-04-01

A simple theoretical model is constructed to study the wiggler magnetic field assisted third harmonic generation of intense short pulse laser in a cluster in its expanding phase. The ponderomotive force of laser causes density perturbations in cluster electron density which couples with wiggler magnetic field to produce a nonlinear current that generates transverse third harmonic. An intense short pulse laser propagating through a gas embedded with atomic clusters, converts it into hot plasma balls via tunnel ionization. Initially, the electron plasma frequency inside the clusters ω pe > \\sqrt{3}{ω }1 (with ω 1 being the frequency of the laser). As the cluster expands under Coulomb force and hydrodynamic pressure, ω pe decreases to \\sqrt{3}{ω }1. At this time, there is resonant enhancement in the efficiency of the third harmonic generation. The efficiency of third harmonic generation is enhanced due to cluster plasmon resonance and by phase matching due to wiggler magnetic field. The effect of cluster size on the expansion rate is studied to observe that the clusters of different radii would expand differently. The impact of laser intensity and wiggler magnetic field on the efficiency of third harmonic generation is also explored.

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

Science.gov (United States)

Pantak, Marek

2017-10-01

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

Probing cooperative force generation in collective cancer invasion

Science.gov (United States)

Alobaidi, Amani A.; Xu, Yaopengxiao; Chen, Shaohua; Jiao, Yang; Sun, Bo

2017-08-01

Collective cellular dynamics in the three-dimensional extracellular matrix (ECM) plays a crucial role in many physiological processes such as cancer invasion. Both chemical and mechanical signaling support cell-cell communications on a variety of length scales, leading to collective migratory behaviors. Here we conduct experiments using 3D in vitro tumor models and develop a phenomenological model in order to probe the cooperativity of force generation in the collective invasion of breast cancer cells. In our model, cell-cell communication is characterized by a single parameter that quantifies the correlation length of cellular migration cycles. We devise a stochastic reconstruction method to generate realizations of cell colonies with specific contraction phase correlation functions and correlation length a. We find that as a increases, the characteristic size of regions containing cells with similar contraction phases grows. For small a values, the large fluctuations in individual cell contraction phases smooth out the temporal fluctuations in the time-dependent deformation field in the ECM. For large a values, the periodicity of an individual cell contraction cycle is clearly manifested in the temporal variation of the overall deformation field in the ECM. Through quantitative comparisons of the simulated and experimentally measured deformation fields, we find that the correlation length for collective force generation in the breast cancer diskoid in geometrically micropatterned ECM (DIGME) system is a≈ 25~μ \\text{m} , which is roughly twice the linear size of a single cell. One possible mechanism for this intermediate cell correlation length is the fiber-mediated stress propagation in the 3D ECM network in the DIGME system.

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...

The Martini Coarse-Grained Force Field

NARCIS (Netherlands)

Periole, X.; Marrink, S.J.; Monticelli, Luca; Salonen, Emppu

2013-01-01

The Martini force field is a coarse-grained force field suited for molecular dynamics simulations of biomolecular systems. The force field has been parameterized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical

Electromagnetic force analysis on the stator and rotor windings of a superconducting generator

International Nuclear Information System (INIS)

Colovini, L.; Martinelli, G.; Morini, A.

1985-01-01

The determination of values and distribution of the forces acting on the components of a superconducting generator is important when designing the machine, particularly in the choice of materials. The paper analyses the electromagnetic forces acting on the field and armature windings; for this purpose, with reference to the preliminary design of a two-pole 300 MVA superconducting generator, a two-dimensional analytical method set up by the authors is utilized to calculate the forces on the windings under steady state operation and results are compared with those obtained by means of a numerical method

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...

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....

Polarization effects in molecular mechanical force fields

Energy Technology Data Exchange (ETDEWEB)

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

2009-08-19

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

On convergence generation in computing the electro-magnetic Casimir force

International Nuclear Information System (INIS)

Schuller, F.

2008-01-01

We tackle the very fundamental problem of zero-point energy divergence in the context of the Casimir effect. We calculate the Casimir force due to field fluctuations by using standard cavity radiation modes. The validity of convergence generation by means of an exponential energy cut-off factor is discussed in detail. (orig.)

New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

Science.gov (United States)

Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

2017-11-01

Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

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

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

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

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...

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)

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...

Generation Of Unipolar Field For The Control Of Charges

Directory of Open Access Journals (Sweden)

Barnabas Oluwaseyi Alabi

2017-10-01

Full Text Available Electric charge is the property of a matter that allow for electric and magnetic forces interaction. These charges can be controlled by unipolar electromagnetic field. In this study such unipolar field that can propagate was generated. This unipolar electromagnetic field was simulated and tested for propagation. To produce a propagating unipolar magnetic field a time-varying unipolar electric current generator was considered. The model considered was simulated in the National Instruments Multisim windows application environment. The generated electric voltage waveform was viewed via the output grapher of the application. Various loads were connected to ensure consistency in the unipolar waveform for different load value on the generator. The result obtained showed that a unipolar field which could propagate can be achievable only when the signal involved was properly rectified. After rectification however the desired waveform and signal was produced. The test for propagation was done using a core of iron and a small solenoid connected to the rectified output and the field produced was magnetic this attracted a metal clip 1.0 cm away and a larger core attracted a hammer from around 10.0 cm away. The study concluded that a propagating magnetic field useful for the control of charges can be generated if the signal involved is made to be unipolar in nature.

Computer-Controlled Force Generator, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — TDA Research, Inc. is developing a compact, low power, Next-Generation Exercise Device (NGRED) that can generate any force between 5 and 600 lbf. We use a closed...

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 ...

Influence of AC external magnetic field on guidance force relaxation between HTS bulk and NdFeB guideway

Energy Technology Data Exchange (ETDEWEB)

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

2007-12-01

Superconducting maglev vehicle is one of the most promising applications of HTS bulks. In such a system, the HTS bulks are always exposed to time-varying external magnetic field, which is generated by the inhomogeneous surface magnetic field of the NdFeB guideway. So it is required to study whether the guidance force of the bulks is influenced by the inhomogeneity. In this paper, we studied the characteristics of the guidance force relaxation between the HTS bulk and the NdFeB guideway by an experiment in which AC external magnetic field generated by an electromagnet was used to simulate the time-varying external magnetic field caused by the inhomogeneity of the guideway. From the experiment results, it was found that the guidance force was decreased with the application of the AC external magnetic field, and the decay increased with the amplitude and was almost independent of the frequency.

Force generation by titin folding.

Science.gov (United States)

Mártonfalvi, Zsolt; Bianco, Pasquale; Naftz, Katalin; Ferenczy, György G; Kellermayer, Miklós

2017-07-01

Titin is a giant protein that provides elasticity to muscle. As the sarcomere is stretched, titin extends hierarchically according to the mechanics of its segments. Whether titin's globular domains unfold during this process and how such unfolded domains might contribute to muscle contractility are strongly debated. To explore the force-dependent folding mechanisms, here we manipulated skeletal-muscle titin molecules with high-resolution optical tweezers. In force-clamp mode, after quenching the force (force trace contained rapid fluctuations and a gradual increase of average force, indicating that titin can develop force via dynamic transitions between its structural states en route to the native conformation. In 4 M urea, which destabilizes H-bonds hence the consolidated native domain structure, the net force increase disappeared but the fluctuations persisted. Thus, whereas net force generation is caused by the ensemble folding of the elastically-coupled domains, force fluctuations arise due to a dynamic equilibrium between unfolded and molten-globule states. Monte-Carlo simulations incorporating a compact molten-globule intermediate in the folding landscape recovered all features of our nanomechanics results. The ensemble molten-globule dynamics delivers significant added contractility that may assist sarcomere mechanics, and it may reduce the dissipative energy loss associated with titin unfolding/refolding during muscle contraction/relaxation cycles. © 2017 The Protein Society.

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.

Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria.

Science.gov (United States)

Lee, Kuo Hao; Chen, Jianhan

2017-06-15

Accurate treatment of solvent environment is critical for reliable simulations of protein conformational equilibria. Implicit treatment of solvation, such as using the generalized Born (GB) class of models arguably provides an optimal balance between computational efficiency and physical accuracy. Yet, GB models are frequently plagued by a tendency to generate overly compact structures. The physical origins of this drawback are relatively well understood, and the key to a balanced implicit solvent protein force field is careful optimization of physical parameters to achieve a sufficient level of cancellation of errors. The latter has been hampered by the difficulty of generating converged conformational ensembles of non-trivial model proteins using the popular replica exchange sampling technique. Here, we leverage improved sampling efficiency of a newly developed multi-scale enhanced sampling technique to re-optimize the generalized-Born with molecular volume (GBMV2) implicit solvent model with the CHARMM36 protein force field. Recursive optimization of key GBMV2 parameters (such as input radii) and protein torsion profiles (via the CMAP torsion cross terms) has led to a more balanced GBMV2 protein force field that recapitulates the structures and stabilities of both helical and β-hairpin model peptides. Importantly, this force field appears to be free of the over-compaction bias, and can generate structural ensembles of several intrinsically disordered proteins of various lengths that seem highly consistent with available experimental data. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.

Wake-field generation by the ponderomotive memory effect

International Nuclear Information System (INIS)

Wolf, U.; Schamel, H.

1997-01-01

An analytical and numerical investigation of the plasma response to an imposed high frequency wave packet with a slow explicit time-dependent envelope is presented. An underlying picture of ponderomotive effects is developed, which shows that the explicit time dependence forces us to treat the problem kinetically, and furthermore, that a wake field is generated by the ponderomotive memory effect. The latter supplements the well-known ponderomotive force and fake heating effect. Several perturbation schemes are compared showing that the influence of resonant particles, treated by the method of characteristics, has to be taken into account for Langmuir wave packets with kλ d ≥0.2, where k is the wave number and λ d the Debye length. A self-consistent Vlasov simulation shows the disappearance of the density depression in the case of immobile ions, whereas the wake-field pattern survives self-consistency. copyright 1997 The American Physical Society

Entropy Generation in Natural Convection Under an Evanescent Magnetic Field

International Nuclear Information System (INIS)

Magherbi, Mourad; El Jery, Atef; Ben Brahim, Ammar

2009-01-01

We numerically study the effect of an externally-evanescent magnetic field on total entropy generation in conducting and non-reactive fluid enclosed in a square cavity. The horizontal walls of the enclosure are assumed to be insulated while the vertical walls are kept isothermal. A control volume finite element method is used to solve the conservation equations at Prandtl number of 0.71. The values of relaxation time of the magnetic field are chosen, so that the Lorentz force acts only in the transient state of entropy generation in natural convection. The total entropy generation was calculated for fixed value of irreversibility distribution ratio, different relaxation time varying from 0 to 1/5 and Grashof number equal to 10 5

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).

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

DEFF Research Database (Denmark)

Li, Xiaozhou; Neumann, Marcus A.; van de Streek, Jacco

2017-01-01

of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base...

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.

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.

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.

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.)

Flapping motion and force generation in a viscoelastic fluid

Science.gov (United States)

Normand, Thibaud; Lauga, Eric

2008-12-01

In a variety of biological situations, swimming cells have to move through complex fluids. Similarly, mucociliary clearance involves the transport of polymeric fluids by beating cilia. Here, we consider the extent to which complex fluids could be exploited for force generation on small scales. We consider a prototypical reciprocal motion (i.e., identical under time-reversal symmetry): the periodic flapping of a tethered semi-infinite plane. In the Newtonian limit, such motion cannot be used for force generation according to Purcell’s scallop theorem. In a polymeric fluid (Oldroyd-B, and its generalization), we show that this is not the case and calculate explicitly the forces on the flapper for small-amplitude sinusoidal motion. Three setups are considered: a flapper near a wall, a flapper in a wedge, and a two-dimensional scalloplike flapper. In all cases, we show that at quadratic order in the oscillation amplitude, the tethered flapping motion induces net forces, but no average flow. Our results demonstrate therefore that the scallop theorem is not valid in polymeric fluids. The reciprocal component of the movement of biological appendages such as cilia can thus generate nontrivial forces in polymeric fluid such as mucus, and normal-stress differences can be exploited as a pure viscoelastic force generation and propulsion method.

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.

Development and Analysis of Volume Multi-Sphere Method Model Generation using Electric Field Fitting

Science.gov (United States)

Ingram, G. J.

Electrostatic modeling of spacecraft has wide-reaching applications such as detumbling space debris in the Geosynchronous Earth Orbit regime before docking, servicing and tugging space debris to graveyard orbits, and Lorentz augmented orbits. The viability of electrostatic actuation control applications relies on faster-than-realtime characterization of the electrostatic interaction. The Volume Multi-Sphere Method (VMSM) seeks the optimal placement and radii of a small number of equipotential spheres to accurately model the electrostatic force and torque on a conducting space object. Current VMSM models tuned using force and torque comparisons with commercially available finite element software are subject to the modeled probe size and numerical errors of the software. This work first investigates fitting of VMSM models to Surface-MSM (SMSM) generated electrical field data, removing modeling dependence on probe geometry while significantly increasing performance and speed. A proposed electric field matching cost function is compared to a force and torque cost function, the inclusion of a self-capacitance constraint is explored and 4 degree-of-freedom VMSM models generated using electric field matching are investigated. The resulting E-field based VMSM development framework is illustrated on a box-shaped hub with a single solar panel, and convergence properties of select models are qualitatively analyzed. Despite the complex non-symmetric spacecraft geometry, elegantly simple 2-sphere VMSM solutions provide force and torque fits within a few percent.

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.

Do centrioles generate a polar ejection force?

Science.gov (United States)

Wells, Jonathan

2005-01-01

A microtubule-dependent polar ejection force that pushes chromosomes away from spindle poles during prometaphase is observed in animal cells but not in the cells of higher plants. Elongating microtubules and kinesin-like motor molecules have been proposed as possible causes, but neither accounts for all the data. In the hypothesis proposed here a polar ejection force is generated by centrioles, which are found in animals but not in higher plants. Centrioles consist of nine microtubule triplets arranged like the blades of a tiny turbine. Instead of viewing centrioles through the spectacles of molecular reductionism and neo-Darwinism, this hypothesis assumes that they are holistically designed to be turbines. Orthogonally oriented centriolar turbines could generate oscillations in spindle microtubules that resemble the motion produced by a laboratory vortexer. The result would be a microtubule-mediated ejection force tending to move chromosomes away from the spindle axis and the poles. A rise in intracellular calcium at the onset of anaphase could regulate the polar ejection force by shutting down the centriolar turbines, but defective regulation could result in an excessive force that contributes to the chromosomal instability characteristic of most cancer cells.

Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

Energy Technology Data Exchange (ETDEWEB)

Trément, Sébastien; Rousseau, Bernard, E-mail: bernard.rousseau@u-psud.fr [Laboratoire de Chimie-Physique, UMR 8000 CNRS, Université Paris-Sud, Orsay (France); Schnell, Benoît; Petitjean, Laurent; Couty, Marc [Manufacture Française des Pneumatiques MICHELIN, Centre de Ladoux, 23 place des Carmes, 63000 Clermont-Ferrand (France)

2014-04-07

We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems.

Micropipette force probe to quantify single-cell force generation: application to T-cell activation.

Science.gov (United States)

Sawicka, Anna; Babataheri, Avin; Dogniaux, Stéphanie; Barakat, Abdul I; Gonzalez-Rodriguez, David; Hivroz, Claire; Husson, Julien

2017-11-07

In response to engagement of surface molecules, cells generate active forces that regulate many cellular processes. Developing tools that permit gathering mechanical and morphological information on these forces is of the utmost importance. Here we describe a new technique, the micropipette force probe, that uses a micropipette as a flexible cantilever that can aspirate at its tip a bead that is coated with molecules of interest and is brought in contact with the cell. This technique simultaneously allows tracking the resulting changes in cell morphology and mechanics as well as measuring the forces generated by the cell. To illustrate the power of this technique, we applied it to the study of human primary T lymphocytes (T-cells). It allowed the fine monitoring of pushing and pulling forces generated by T-cells in response to various activating antibodies and bending stiffness of the micropipette. We further dissected the sequence of mechanical and morphological events occurring during T-cell activation to model force generation and to reveal heterogeneity in the cell population studied. We also report the first measurement of the changes in Young's modulus of T-cells during their activation, showing that T-cells stiffen within the first minutes of the activation process. © 2017 Sawicka et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

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.

FMNL formins boost lamellipodial force generation

DEFF Research Database (Denmark)

Kage, Frieda; Winterhoff, Moritz; Dimchev, Vanessa

2017-01-01

, without changing patterns of Arp2/3 complex incorporation. Strikingly, in melanoma cells, FMNL2/3 gene inactivation almost completely abolishes protrusion forces exerted by lamellipodia and modifies their ultrastructural organization. Consistently, CRISPR/Cas-mediated depletion of FMNL2/3 in fibroblasts...... reduces both migration and capability of cells to move against viscous media. Together, we conclude that force generation in lamellipodia strongly depends on FMNL formin activity, operating in addition to Arp2/3 complex-dependent filament branching....

Acoustic manipulation of active spherical carriers: Generation of negative radiation force

Energy Technology Data Exchange (ETDEWEB)

Rajabi, Majid, E-mail: majid_rajabi@iust.ac.ir; Mojahed, Alireza

2016-09-15

This paper examines theoretically a novel mechanism of generating negative (pulling) radiation force for acoustic manipulation of spherical carriers equipped with piezoelectric actuators in its inner surface. In this mechanism, the spherical particle is handled by common plane progressive monochromatic acoustic waves instead of zero-/higher- order Bessel beams or standing waves field. The handling strategy is based on applying a spatially uniform harmonic electrical voltage at the piezoelectric actuator with the same frequency of handling acoustic waves, in order to change the radiation force effect from repulsive (away from source) to attractive (toward source). This study may be considered as a start point for development of contact-free precise handling and entrapment technology of active carriers which are essential in many engineering and medicine applications.

Generation of macroscopic magnetic-field-aligned electric fields by the convection surge ion acceleratiom mechanism

International Nuclear Information System (INIS)

Mauk, B.H.

1989-01-01

The ''convection surge'' computer model presented previously (concerning the dramatic, nonadiabatic, magnetic-field-aligned energization of ions near the Earth's geosynchronous orbit in the presence of strong, transient, magnetic-field-perpendicular inductive electric fields) has been extended to include the self-consistent generation of magnetic-field-aligned electric fields. The field-aligned electric potential is obtained by imposing the quasi-neutrality condition using approximated electron distribution forms. The ions are forced to respond self-consistently to this potential. It is found that field-aligned potential drops up to 1 to 10 kV can be generated depending on electron temperatures and on the mass species of the ions. During transient periods of the process, these large potential drops can be confined to a few degrees of magnetic latitude at positions close to the magnetic equator. Anomalous, sometimes dramatic, additional magnetic-field-aligned ion acceleration also occurs in part as a result of a quasi-resonance between the parallel velocities of some ions and the propagating electric potential fronts. It is speculated that the convection surge mechanism could be a key player in the transient, field-aligned electromagnetic processes observed to operate within the middle (e.g., geosynchronous) magnetosphere. copyright American Geophysical Union 1989

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.

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

Science.gov (United States)

Lee, M.W.; Meuwly, M.

2013-01-01

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

Self-generation of magnetic fields

International Nuclear Information System (INIS)

Dolan, T.J.

2000-01-01

The stars generate self-magnetic fields on large spatial scales and long time scales,and laser-produced plasmas generate intense self-magnetic fields on very short spatial and time scales. Two questions are posed : (1) Could a self-magnetic field be generated in a laboratory plasma with intermediate spatial and time scales? (2) If a self-magnetic field were generated,would it evolve towards a minimum energy state? If the answers turned out to be affirmative,then self-magnetic fields could possibly have interesting applications

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

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.

Generation of intermittent gravitocapillary waves via parametric forcing

Science.gov (United States)

Castillo, Gustavo; Falcón, Claudio

2018-04-01

We report on the generation of an intermittent wave field driven by a horizontally moving wave maker interacting with Faraday waves. The spectrum of the local gravitocapillary surface wave fluctuations displays a power law in frequency for a wide range of forcing parameters. We compute the probability density function of the local surface height increments, which show that they change strongly across time scales. The structure functions of these increments are shown to display power laws as a function of the time lag, with exponents that are nonlinear functions of the order of the structure function. We argue that the origin of this scale-invariant intermittent spectrum is the Faraday wave pattern breakup due to its advection by the propagating gravity waves. Finally, some interpretations are proposed to explain the appearance of this intermittent spectrum.

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.

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.

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.

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.

Scaling of motor cortical excitability during unimanual force generation.

Science.gov (United States)

Perez, Monica A; Cohen, Leonardo G

2009-10-01

During performance of a unimanual force generation task primary motor cortices (M1s) experience clear functional changes. Here, we evaluated the way in which M1s interact during parametric increases in right wrist flexion force in healthy volunteers. We measured the amplitude and the slope of motor evoked potentials (MEP) recruitment curves to transcranial magnetic stimulation (TMS) in the left and right flexor carpi radialis (FCR) muscles at rest and during 10%, 30% and 70% of maximal wrist flexion force. At rest, no differences were observed in the amplitude and slope of MEP recruitment curves in the left and right FCR muscles. With increasing right wrist flexion force, MEP amplitudes increased in both FCR muscles, with larger amplitudes in the right FCR. We found a significant correlation between the left and right MEP amplitudes across conditions. The slope of right and left FCR MEP recruitment curve was significantly steeper at 70% of force compared to rest and 10% of force. A significant correlation between the slope of left and right FCR MEP amplitudes was found at 70% of force only. Our results indicate a differential scaling of excitability in the corticospinal system controlling right and left FCR muscles at increasing levels of unimanual force generation. Specifically, these data highlights that at strong levels of unimanual force the increases in motor cortical excitability with increasing TMS stimulus intensities follow a similar pattern in both M1s, while at low levels of force they do not.

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

On the electric and magnetic field generation in expanding plasmas

International Nuclear Information System (INIS)

Gielen, H.J.G.

1989-01-01

This thesis deals with the generation of electric and magnetic fields in expanding plasmas. The theoretical model used to calculate the different field quantities in such plasmas is discussed in part 1 and is in fact an analysis of Ohm's law. A general method is given that decomposes each of the forces terms in Ohm's law in a component that induces a charge separation in the plasma and in a component that can drive current. This decomposition is unambiguous and depends upon the boundary conditions for the electric potential. It is shown that in calculating the electromagnetic field quantities in a plasma that is located in the vicinity of a boundary that imposes constraints on the electric potential, Ohm's law should be analyzed instead of the so-called induction equation. Three applications of the model are presented. A description is given of the unipolar arc discharge where both plasma and sheath effects have been taken into account. Secondly a description is presented of the plasma effects of a cathode spot. The third application of the model deals with the generation of magnetic fields in laser-produced plasmas. The second part of this thesis describes the experiments on a magnetized argon plasma expanding from a cascaded arc. With the use of spectroscopic techniques the electron density, ion temperature and the rotation velocity profiles of the ion gas have been determined. The magnetic field generated by the plasma has been measured with the use of the Zeeman effect. Depending on the channel diameter of the nozzle of the cascaded arc, self-generated magnetic fields with axial components of the order of 1% of the externally applied mangetic field have been observed. From the measured ion rotation it has been concluded that this magnetic field is mainly generated by azimuthal electron currents. The corresponding azimuthal current density is of the order of 15% of the axial current density. The observed ion rotation is caused by electron-ion friction. (author

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.

Motor unit firing rate patterns during voluntary muscle force generation: a simulation study

Science.gov (United States)

Hu, Xiaogang; Rymer, William Z.; Suresh, Nina L.

2014-04-01

Objective. Muscle force is generated by a combination of motor unit (MU) recruitment and changes in the discharge rate of active MUs. There have been two basic MU recruitment and firing rate paradigms reported in the literature, which describe the control of the MUs during force generation. The first (termed the reverse ‘onion skin’ profile), exhibits lower firing rates for lower threshold units, with higher firing rates occurring in higher threshold units. The second (termed the ‘onion skin’ profile), exhibits an inverse arrangement, with lower threshold units reaching higher firing rates. Approach. Using a simulation of the MU activity in a hand muscle, this study examined the force generation capacity and the variability of the muscle force magnitude at different excitation levels of the MU pool under these two different MU control paradigms. We sought to determine which rate/recruitment scheme was more efficient for force generation, and which scheme gave rise to the lowest force variability. Main results. We found that the force output of both firing patterns leads to graded force output at low excitation levels, and that the force generation capacity of the two different paradigms diverged around 50% excitation. In the reverse ‘onion skin’ pattern, at 100% excitation, the force output reached up to 88% of maximum force, whereas for the ‘onion skin’ pattern, the force output only reached up to 54% of maximum force at 100% excitation. The force variability was lower at the low to moderate force levels under the ‘onion skin’ paradigm than with the reverse ‘onion skin’ firing patterns, but this effect was reversed at high force levels. Significance. This study captures the influence of MU recruitment and firing rate organization on muscle force properties, and our results suggest that the different firing organizations can be beneficial at different levels of voluntary muscle force generation and perhaps for different tasks.

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)

DC Motor control using motor-generator set with controlled generator field

Science.gov (United States)

Belsterling, Charles A.; Stone, John

1982-01-01

A d.c. generator is connected in series opposed to the polarity of a d.c. power source supplying a d.c. drive motor. The generator is part of a motor-generator set, the motor of which is supplied from the power source connected to the motor. A generator field control means varies the field produced by at least one of the generator windings in order to change the effective voltage output. When the generator voltage is exactly equal to the d.c. voltage supply, no voltage is applied across the drive motor. As the field of the generator is reduced, the drive motor is supplied greater voltage until the full voltage of the d.c. power source is supplied when the generator has zero field applied. Additional voltage may be applied across the drive motor by reversing and increasing the reversed field on the generator. The drive motor may be reversed in direction from standstill by increasing the generator field so that a reverse voltage is applied across the d.c. motor.

Apparatuses and methods for generating electric fields

Science.gov (United States)

Scott, Jill R; McJunkin, Timothy R; Tremblay, Paul L

2013-08-06

Apparatuses and methods relating to generating an electric field are disclosed. An electric field generator may include a semiconductive material configured in a physical shape substantially different from a shape of an electric field to be generated thereby. The electric field is generated when a voltage drop exists across the semiconductive material. A method for generating an electric field may include applying a voltage to a shaped semiconductive material to generate a complex, substantially nonlinear electric field. The shape of the complex, substantially nonlinear electric field may be configured for directing charged particles to a desired location. Other apparatuses and methods are disclosed.

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.

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

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

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

Science.gov (United States)

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

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

Suppression of guidance force decay of HTS bulk exposed to AC magnetic field perturbation in a maglev vehicle system

International Nuclear Information System (INIS)

Zhang Longcai; Wang Suyu; Wang Jiasu

2009-01-01

Superconducting maglev vehicle was one of the most promising applications of HTS bulks. In such a system, the HTS bulks were always exposed to AC external magnetic field, which was generated by the inhomogeneous surface magnetic field of the NdFeB guideway. In our previous work, it was observed that the guidance force of the YBCO bulk over the NdFdB guideway used in the high-temperature superconducting maglev vehicle system was decayed by the application of the AC external magnetic field. In this paper, we adopted a method to suppress the decay by altering the field-cooled height of the bulk. From the experimental results, it was found that the decay rate of the guidance force was smaller at lower field-cooled height. So we could suppress the guidance force decay of HTS bulk exposed to AC external magnetic field perturbation in the maglev vehicle system by reducing the field-cooled height of the bulk. Furthermore, all the experimental results in this paper were explained based on Bean critical-state model.

Suppression of guidance force decay of HTS bulk exposed to AC magnetic field perturbation in a maglev vehicle system

Energy Technology Data Exchange (ETDEWEB)

Zhang Longcai, E-mail: zhlcai2000@163.co [College of Air Traffic Management, Civil Aviation Flight University of China, Guanghan, Sichuan 618307 (China); Wang Suyu; Wang Jiasu [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu, Sichuan 610031 (China)

2009-07-01

Superconducting maglev vehicle was one of the most promising applications of HTS bulks. In such a system, the HTS bulks were always exposed to AC external magnetic field, which was generated by the inhomogeneous surface magnetic field of the NdFeB guideway. In our previous work, it was observed that the guidance force of the YBCO bulk over the NdFdB guideway used in the high-temperature superconducting maglev vehicle system was decayed by the application of the AC external magnetic field. In this paper, we adopted a method to suppress the decay by altering the field-cooled height of the bulk. From the experimental results, it was found that the decay rate of the guidance force was smaller at lower field-cooled height. So we could suppress the guidance force decay of HTS bulk exposed to AC external magnetic field perturbation in the maglev vehicle system by reducing the field-cooled height of the bulk. Furthermore, all the experimental results in this paper were explained based on Bean critical-state model.

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

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.

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

Characterization of sliders for efficient force generation of electrostatically controlled linear actuator

International Nuclear Information System (INIS)

Nguyen, T A; Konishi, S

2014-01-01

In this paper, the characterization of sliders for efficient force generation of an electrostatically controlled linear actuator (ECLIA) is investigated. The ECLIA consists of a piezoactuator (PZT), driving and holding electrodes, multiple sliders and a guide structure. The stepping motion of the sliders is driven by the PZT actuator via an electrostatic clutch mechanism. Thus, multiple sliders can achieve parallel, independent, precise motion, and a large stroke. Previous studies have indicated that the Si bulk slider and Si electrode created an air gap owing to the deformation of the Si electrode. Thus, the Si slider generated a low pushing force. In this study, we propose a fishbone structure mounted on a flexible slider to enhance the pushing force of the slider. The flexible slider, that can deform and fit into the Si electrode to reduce the air gap, results in highly efficient electrostatic-force generation. The fishbone structure improves the longitudinal stiffness of the flexible slider for high pushing-force generation. The results show that the pushing force created by the fishbone slider was three times greater than that of the conventional Si slider. The fishbone and flexible sliders exhibited a high performance for the ECLIA. (paper)

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

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.

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.

Science.gov (United States)

Kim, Seonah; Orendt, Anita M; Ferraro, Marta B; Facelli, Julio C

2009-10-01

This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. Copyright 2009 Wiley Periodicals, Inc.

Theory and numerical calculation of the acoustic field exerted by eddy-current forces

Energy Technology Data Exchange (ETDEWEB)

Kawashima, K.

1976-01-01

The equations for calculating the acoustic field produced within a nonmagnetic metal by interaction of eddy currents with a static magnetic field were obtained on the assumptions (1) an ultrasonic wave is generated by the electromagentic force through classical and macroscopic phenomena; (2) the electric, magnetic, and elastic properties of the metal are linear, isotropic, and homogeneous throughout the metal, which occupies semi-infinite space; (3) the whole system is axially symmetric; and (4) eddy currents and elastic waves show a steady-state sinusoidal variation. The acoustic field produced by a specific electromagnetic ultrasonic transducer with axial symmetry was calculated numerically, and the results showed a well-defined ultrasonic wave beam, which was narrower than had been expected from the size of the transducer. (auth)

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.

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.

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.

Idea Generation in Highly Institutionalized Fields

DEFF Research Database (Denmark)

Agoguè, Marine; Boxenbaum, Eva

innovation. An important question facing innovation research is thus how actors can generate ideas that break with the field frame in highly institutionalized fields? To answer this question, we draw on insights into dual process modeling from cognitive sciences. Dual process modeling emphasizes...... the different nature of the conscious (deliberate) and subconscious (implicit) systems involved in ideation. We further elaborate on how these two systems relate to four streams of research that management scholars evoke to model microprocesses of generating new ideas, namely metaphors, conceptual blending......The early phase of innovation processes in highly institutionalized fields relies on the capabilities of actors to generate new ideas that break with the field frame. Informed by a dominant logic, a field frame shapes collective cognition and can thus prevent the generation of new ideas and block...

Generated forces and heat during the critical stages of friction stir welding and processing

Energy Technology Data Exchange (ETDEWEB)

Hussein, Sadiq Aziz; Tahir, Abd Salam Md; Izamshah, R. [University Teknikal Malaysia Melaka, Malacca (Malaysia)

2015-10-15

The solid-state behavior of friction stir welding process results in violent mechanical forces that should be mitigated, if not eliminated. Plunging and dwell time are the two critical stages of this welding process in terms of the generated forces and the related heat. In this study, several combinations of pre-decided penetration speeds, rotational speeds, tool designs, and dwell time periods were used to investigate these two critical stages. Moreover, a coupled-field thermal-structural finite element model was developed to validate the experimental results and the induced stresses. The experimental results revealed the relatively large changes in force and temperature during the first two stages compared with those during the translational tool movement stage. An important procedure to mitigate the undesired forces was then suggested. The model prediction of temperature values and their distribution were in good agreement with the experimental prediction. Therefore, the thermal history of this non-uniform heat distribution was used to estimate the induced thermal stresses. Despite the 37% increase in these stresses when 40 s dwell time was used instead of 5 s, these stresses showed no effect on the axial force values because of the soft material incidence and stir effects.

Generated forces and heat during the critical stages of friction stir welding and processing

International Nuclear Information System (INIS)

Hussein, Sadiq Aziz; Tahir, Abd Salam Md; Izamshah, R.

2015-01-01

The solid-state behavior of friction stir welding process results in violent mechanical forces that should be mitigated, if not eliminated. Plunging and dwell time are the two critical stages of this welding process in terms of the generated forces and the related heat. In this study, several combinations of pre-decided penetration speeds, rotational speeds, tool designs, and dwell time periods were used to investigate these two critical stages. Moreover, a coupled-field thermal-structural finite element model was developed to validate the experimental results and the induced stresses. The experimental results revealed the relatively large changes in force and temperature during the first two stages compared with those during the translational tool movement stage. An important procedure to mitigate the undesired forces was then suggested. The model prediction of temperature values and their distribution were in good agreement with the experimental prediction. Therefore, the thermal history of this non-uniform heat distribution was used to estimate the induced thermal stresses. Despite the 37% increase in these stresses when 40 s dwell time was used instead of 5 s, these stresses showed no effect on the axial force values because of the soft material incidence and stir effects

Demonstration of Security Benefits of Renewable Generation at FE Warren Air Force Base

International Nuclear Information System (INIS)

Warwick, William M.; Myers, Kurt; Seifert, Gary

2010-01-01

Report detailing field demonstration of security benefits of renewable generation at FE Warren Air Force Base. The 2006 National Defense Appropriations Act directed the Department of Defense (DOD) to coordinate the testing of a wind turbine (new to the U.S. market) at an Air Force installation as a follow on to analyses conducted by the Pacific Northwest National Laborabory (PNNL) as part of the 2005 DOD Renewable Assessment. The earlier study simulated the performance of renewable power produced from wind turbines, solar photovoltaics and geothermal energy as part of a Base-wide energy security solution. The simulation concluded that integration of renewable generating resources with emergency generators, typically diesel-fired, could significantly enhance energy security and extend power supplies during prolonged commercial grid power outages. A simulation is insufficient to convince skeptics of the reliability of renewable resources, especially those that produce power only intermittently, like wind and solar. Therefore, Congress requested a field demonstration be performed using a wind turbine because wind power is the most erratic of all renewable resources. Following this direction, the Air Force identified a site for the wind turbine demonstration and contracted with the Idaho National Laboratory (INL) and PNNL to conduct the demonstration and implement other provisions in the appropriation bill. INL identified a wind turbine that met the legislative requirements (the Gamesa G-80), and with the support of PNNL and the Air Force, selected FE Warren Air Force Base for the demonstration. FE Warren has an excellent wind resource and was already a host to two wind turbines and could accommodate a third. The G-80 is rated at 2 MWs versus the two existing 660 kW turbines, consequently wind production would more than double. Procurement, siting, and acceptance testing of the new turbine was completed in early 2010. The field test was conducted in late April 2010

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

Science.gov (United States)

Best, Robert B; Hummer, Gerhard

2009-07-02

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

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

Motility, Force Generation, and Energy Consumption of Unicellular Parasites.

Science.gov (United States)

Hochstetter, Axel; Pfohl, Thomas

2016-07-01

Motility is a key factor for pathogenicity of unicellular parasites, enabling them to infiltrate and evade host cells, and perform several of their life-cycle events. State-of-the-art methods of motility analysis rely on a combination of optical tweezers with high-resolution microscopy and microfluidics. With this technology, propulsion forces, energies, and power generation can be determined so as to shed light on the motion mechanisms, chemotactic behavior, and specific survival strategies of unicellular parasites. With these new tools in hand, we can elucidate the mechanisms of motility and force generation of unicellular parasites, and identify ways to manipulate and eventually inhibit them. Copyright © 2016 Elsevier Ltd. All rights reserved.

Controlling the structure of forced convective flow by means of rotating magnetic-field inductors

International Nuclear Information System (INIS)

Sorkin, M.Z.; Mozgirs, O.Kh.

1993-01-01

The forced convective flow generated by a rotating magnetic-field inductor is used in a melt as a means of controlling the transfer of mass and heat in the case of directed crystallization. An obvious advantage in using a rotating field is the generation of azimuthal twisting of the fluid, this providing for an evening out of the crystallization conditions in the azimuthal direction under nonsymmetrical boundary conditions in an actual technological process. From the standpoint of affecting the crystallization processes it would be preferable to use an inductor which would allow alteration of the intensity and of the direction of the meridional flow. Mixing in the form of velocity pulsations generated by the inductor within the melt would be if interest from the standpoint of affecting the crystallization processes, in particular to intensify the crystallization purification. The authors propose the use of a double magnetohydrodynmic rotator which consists of two rotating magnetic-field inductors, separated in altitude, with separate power supplies. The supply of power to the inductors with various current loads allows the generation of a controllable nonuniformity in field distribution and in the azimuthal velocity through the altitude and thus allows control of both the intensity and configuration of the meridional flows. The dual rotator makes it possible to purposefully control the structure of the meridional flows and the pulsation component of velocity and can be recommended for use in processes of directed crystallization as well as in crystallization purification. 4 refs., 3 figs

Strong and superstrong pulsed magnetic fields generation

CERN Document Server

Shneerson, German A; Krivosheev, Sergey I

2014-01-01

Strong pulsed magnetic fields are important for several fields in physics and engineering, such as power generation and accelerator facilities. Basic aspects of the generation of strong and superstrong pulsed magnetic fields technique are given, including the physics and hydrodynamics of the conductors interacting with the field as well as an account of the significant progress in generation of strong magnetic fields using the magnetic accumulation technique. Results of computer simulations as well as a survey of available field technology are completing the volume.

Quasi-Static Electric Field Generator

Science.gov (United States)

Generazio, Edward R. (Inventor)

2017-01-01

A generator for producing an electric field for with an inspection technology system is provided. The generator provides the required variable magnitude quasi-static electric fields for the "illumination" of objects, areas and volumes to be inspected by the system, and produces human-safe electric fields that are only visible to the system. The generator includes a casing, a driven, non-conducting and triboelectrically neutral rotation shaft mounted therein, an ungrounded electrostatic dipole element which works in the quasi-static range, and a non-conducting support for mounting the dipole element to the shaft. The dipole element has a wireless motor system and a charging system which are wholly contained within the dipole element and the support that uses an electrostatic approach to charge the dipole element.

Unsteady hydrodynamic forces acting on a hand and its flow field during sculling motion.

Science.gov (United States)

Takagi, Hideki; Shimada, Shohei; Miwa, Takahiro; Kudo, Shigetada; Sanders, Ross; Matsuuchi, Kazuo

2014-12-01

The goal of this research is to clarify the mechanism by which unsteady forces are generated during sculling by a skilled swimmer and thereby to contribute to improving propulsive techniques. We used particle image velocimetry (PIV) to acquire data on the kinematics of the hand during sculling, such as fluid forces and flow field. By investigating the correlations between these data, we expected to find a new propulsion mechanism. The experiment was performed in a flow-controlled water channel. The participant executed sculling motions to remain at a fixed position despite constant water flow. PIV was used to visualize the flow-field cross-section in the plane of hand motion. Moreover, the fluid forces acting on the hand were estimated from pressure distribution measurements performed on the hand and simultaneous three-dimensional motion analysis. By executing the sculling motion, a skilled swimmer produces large unsteady fluid forces when the leading-edge vortex occurs on the dorsal side of the hand and wake capture occurs on the palm side. By using a new approach, we observed interesting unsteady fluid phenomena similar to those of flying insects. The study indicates that it is essential for swimmers to fully exploit vortices. A better understanding of these phenomena might lead to an improvement in sculling techniques. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

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

Science.gov (United States)

Plocková, J; Chmelík, J

2001-05-25

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

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.

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.

Magnetic field generation device for magnetohydrodynamic electric power generation

International Nuclear Information System (INIS)

Kuriyama, Yoshihiko.

1993-01-01

An existent magnetic field generation device for magnetohydrodynamic electric power generation comprises at least a pair of permanent magnets disposed to an inner circumferential surface of a yoke having such a cross sectional area that two pairs of parallel sides are present, in which different magnetic poles are opposed while interposing a flow channel for a conductive fluid therebetween. Then, first permanent magnets which generate main magnetic fields are disposed each at a gap sandwiching a plane surface including a center axis of a flow channel for the conductive fluid. Second permanent magnets which generate auxiliary magnetic fields are disposed to an inner circumferential surface of a yoke intersecting the yoke to which the first permanent magnets are disposed. The magnetic poles on the side of the flow channel for the second permanent magnets have identical polarity with that of the magnetic poles of the adjacent first permanent magnets. As a result, a magnetic flux density in the flow channel for the conductive fluid can be kept homogeneous and at a high level from a position of the axial line of the flow channel to the outer circumference, thereby enabling to remarkably improve a power generation efficiency. (N.H.)

Surface texture generation during cylindrical milling in the aspect of cutting force variations

International Nuclear Information System (INIS)

Wojciechowski, S; Twardowski, P; Pelic, M

2014-01-01

The work presented here concentrates on surface texture analysis, after cylindrical milling of hardened steel. Cutting force variations occurring in the machining process have direct influence on the cutter displacements and thus on the generated surface texture. Therefore, in these experiments, the influence of active number of teeth (z c ) on the cutting force variations was investigated. Cutting forces and cutter displacements were measured during machining process (online) using, namely piezoelectric force dynamometer and 3D laser vibrometer. Surface roughness parameters were measured using stylus surface profiler. The surface roughness model including cutting parameters (f z , D) and cutting force variations was also developed. The research revealed that in cylindrical milling process, cutting force variations have immediate influence on surface texture generation

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

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.

A component analysis of the generation and release of isometric force in Parkinson's disease.

OpenAIRE

Jordan, N; Sagar, H J; Cooper, J A

1992-01-01

Paradigms of isometric force control allow study of the generation and release of movement in the absence of complications due to disordered visuomotor coordination. The onset and release of isometric force in Parkinson's disease (PD) was studied, using computerised determinants of latency of response and rate of force generation and release. Components of isometric force control were related to measures of cognitive, affective and clinical motor disability. The effects of treatment were dete...

Cogging force investigation of a free piston permanent magnet linear generator

Science.gov (United States)

Abdalla, I. I.; Zainal, A. E. Z.; Ramlan, N. A.; Firmansyah; Aziz, A. R. A.; Heikal, M. R.

2017-10-01

Better performance and higher efficiency of the vehicles can be achieved by using free piston engine, in which the piston is connected directly to the linear generator and waiving of any mechanical means. The free piston engine has the ability to overcome or reduce many of the challenges, such as the carbon dioxide (CO2) emission and fossil fuel consumption. The cogging force produces undesired vibration and acoustic noise in the generator. However, the cogging force must be minimized as much as possible, in order to have a high performance. This paper studies the effects of ferromagnetic materials on the cogging force of the permanent magnet linear generator (PMLG) to be used in a free piston engine using nonlinear finite-element analysis (FEA) under ANSYS Maxwell. The comparisons have been established for the cogging force of the PMLG under various translator velocities and three different ferromagnetic materials for the stator core, namely, Silicon Steel laminations, Mild Steel and Somaloy. It has been shown that the PMLG with a stator core made of Somaloy has a lower cogging force among them. Furthermore, the induced voltage of the PMLG at different accelerations has been studied. It is found that the PMLG with Mild Steel and Somaloy, respectively give larger induced voltage. Moreover, as the translator speed increase the induced voltage increased.

Integration of Research for an Exhaust Thermoelectric Generator and the Outer Flow Field of a Car

Science.gov (United States)

Jiang, T.; Su, C. Q.; Deng, Y. D.; Wang, Y. P.

2017-05-01

The exhaust thermoelectric generator (TEG) can generate electric power from a car engine's waste heat. It is important to maintain a sufficient temperature difference across the thermoelectric modules. The radiator is connected to the cooling units of the thermoelectric modules and used to take away the heat from the TEG system. This paper focuses on the research for the integration of a TEG radiator and the flow field of the car chassis, aiming to cool the radiator by the high speed flow around the chassis. What is more, the TEG radiator is designed as a spoiler to optimize the flow field around the car chassis and even reduce the aerodynamic drag. Concentrating on the flow pressure of the radiator and the aerodynamic drag force, a sedan model with eight different schemes of radiator configurations are studied by computational fluid dynamics simulation. Finally, the simulation results indicate that a reasonable radiator configuration can not only generate high flow pressure to improve the cooling performance, which provides a better support for the TEG system, but also acts as a spoiler to reduce the aerodynamic drag force.

A novel three-filament model of force generation in eccentric contraction of skeletal muscles.

Directory of Open Access Journals (Sweden)

Gudrun Schappacher-Tilp

Full Text Available We propose and examine a three filament model of skeletal muscle force generation, thereby extending classical cross-bridge models by involving titin-actin interaction upon active force production. In regions with optimal actin-myosin overlap, the model does not alter energy and force predictions of cross-bridge models for isometric contractions. However, in contrast to cross-bridge models, the three filament model accurately predicts history-dependent force generation in half sarcomeres for eccentric and concentric contractions, and predicts the activation-dependent forces for stretches beyond actin-myosin filament overlap.

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...

Guidelines for random excitation forces due to cross flow in steam generators

Energy Technology Data Exchange (ETDEWEB)

Taylor, C.E.; Pettigrew, M.J. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada)

1998-07-01

Random excitation forces can cause low-amplitude tube motion that will result in long-term fretting-wear or fatigue. To prevent these tube failures in steam generators and other heat exchangers, designers and trouble-shooters must have guidelines that incorporate random or turbulent fluid forces. Experiments designed to measure fluid forces have been carried out at Chalk River Laboratories and at other labs around the world. The data from these experiments have been studied and collated to determine suitable guidelines for random excitation forces. In this paper, a guideline for random excitation forces in single-phase cross flow is presented in the form of normalised spectra that are applicable to a wide range of flow conditions and tube frequencies. In particular, the experimental results used in this study were carried out over the full range of flow conditions found in a nuclear steam generator. The proposed guidelines are applicable to steam generators, condensers, reheaters and other shell-and-tube heat exchangers. They may be used for flow-induced vibration analysis of new or existing components, as input to vibration analysis computer codes and as specifications in procurement documents. (author)

Guidelines for random excitation forces due to cross flow in steam generators

International Nuclear Information System (INIS)

Taylor, C.E.; Pettigrew, M.J.

1998-01-01

Random excitation forces can cause low-amplitude tube motion that will result in long-term fretting-wear or fatigue. To prevent these tube failures in steam generators and other heat exchangers, designers and trouble-shooters must have guidelines that incorporate random or turbulent fluid forces. Experiments designed to measure fluid forces have been carried out at Chalk River Laboratories and at other labs around the world. The data from these experiments have been studied and collated to determine suitable guidelines for random excitation forces. In this paper, a guideline for random excitation forces in single-phase cross flow is presented in the form of normalised spectra that are applicable to a wide range of flow conditions and tube frequencies. In particular, the experimental results used in this study were carried out over the full range of flow conditions found in a nuclear steam generator. The proposed guidelines are applicable to steam generators, condensers, reheaters and other shell-and-tube heat exchangers. They may be used for flow-induced vibration analysis of new or existing components, as input to vibration analysis computer codes and as specifications in procurement documents. (author)

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)

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.

Direct measurement of kilo-tesla level magnetic field generated with laser-driven capacitor-coil target by proton deflectometry

Science.gov (United States)

Law, K. F. F.; Bailly-Grandvaux, M.; Morace, A.; Sakata, S.; Matsuo, K.; Kojima, S.; Lee, S.; Vaisseau, X.; Arikawa, Y.; Yogo, A.; Kondo, K.; Zhang, Z.; Bellei, C.; Santos, J. J.; Fujioka, S.; Azechi, H.

2016-02-01

A kilo-tesla level, quasi-static magnetic field (B-field), which is generated with an intense laser-driven capacitor-coil target, was measured by proton deflectometry with a proper plasma shielding. Proton deflectometry is a direct and reliable method to diagnose strong, mm3-scale laser-produced B-field; however, this was not successful in the previous experiment. A target-normal-sheath-accelerated proton beam is deflected by Lorentz force in the laser-produced magnetic field with the resulting deflection pattern recorded on a radiochromic film stack. A 610 ± 30 T of B-field amplitude was inferred by comparing the experimental proton pattern with Monte-Carlo calculations. The amplitude and temporal evolutions of the laser-generated B-field were also measured by a differential magnetic probe, independently confirming the proton deflectometry measurement results.

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.

Improvement of force factor of magnetostrictive vibration power generator for high efficiency

International Nuclear Information System (INIS)

Kita, Shota; Ueno, Toshiyuki; Yamada, Sotoshi

2015-01-01

We develop high power magnetostrictive vibration power generator for battery-free wireless electronics. The generator is based on a cantilever of parallel beam structure consisting of coil-wound Galfenol and stainless plates with permanent magnet for bias. Oscillating force exerted on the tip bends the cantilever in vibration yields stress variation of Galfenol plate, which causes flux variation and generates voltage on coil due to the law of induction. This generator has advantages over conventional, such as piezoelectric or moving magnet types, in the point of high efficiency, highly robust, and low electrical impedance. Our concern is the improvement of energy conversion efficiency dependent on the dimension. Especially, force factor, the conversion ratio of the electromotive force (voltage) on the tip velocity in vibration, has an important role in energy conversion process. First, the theoretical value of the force factor is formulated and then the validity was verified by experiments, where we compare four types of prototype with parameters of the dimension using 7.0 × 1.5 × 50 mm beams of Galfenol with 1606-turn wound coil. In addition, the energy conversion efficiency of the prototypes depending on load resistance was measured. The most efficient prototype exhibits the maximum instantaneous power of 0.73 W and energy of 4.7 mJ at a free vibration of frequency of 202 Hz in the case of applied force is 25 N. Further, it was found that energy conversion efficiency depends not only on the force factor but also on the damping (mechanical loss) of the vibration

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

Laser radiation forces in laser-produced plasmas

International Nuclear Information System (INIS)

Stamper, J.A.

1975-01-01

There are two contributions to laser radiation forces acting on the electrons. Transfer of momentum from the fields to the electrons results in a field pressure contribution and occurs whenever there is absorption or reflection. The quiver pressure contribution, associated with electron quiver motion, is due to inhomogeneous fields inducing momentum transfer within the electron system. It is shown that the ponderomotive force with force density, (epsilon-1)/8πdel 2 >, does not include the field contribution and does not lead to a general description of macroscopic processes. A theory is discussed which does give a general macroscopic description (absorption, reflection, refraction, and magnetic field generation) and which reduces to the ponderomotive force for purely sinusoidal fields in a neutral, homogeneous, nonabsorbing plasma

Self-generated magnetic fields and energy transport by ultra-intense laser-plasma interaction

International Nuclear Information System (INIS)

Abudurexiti, A.; Tuniyazi, P.; Wang Qian

2011-01-01

The electromagnetic instability (Weibel instability) and its mechanism in ultra-intense laser-plasma interactions are studied by using three-dimensional particle-in-cell simulations. The transport of energy in electron thermal conduction is analyzed by the Spitzer-Harm theory, and the election's vertical pyrogenation phenomenon that resulted from anisotropic heating of laser is observed. The results indicate that the strong magnetic field excited by Weibel instability makes the electron beam deposit its energy within a very short distance, and it restrains the electron thermal flux formed when the laser ponderomotive force bursts through the electron. With the increase of the self-generated magnetic field, the electron will be seized by the wave of magnetic field, and the transport of heat will be restricted. (authors)

A multifunctional energy-saving magnetic field generator

Science.gov (United States)

Xiong, Hui; Sun, Wanpeng; Liu, Jinzhen; Shi, Jinhua

2018-03-01

To improve the energy utilization of magnetic field generators for biological applications, a multifunctional energy-saving magnetic field generator (ESMFG) is presented. It is capable of producing both an alternating magnetic field (AMF) and a bipolar pulse magnetic field (BPMF) with high energy-saving and energy-reuse rates. Based on a theoretical analysis of an RLC second-order circuit, the energy-saving and energy-reuse rates of both types of magnetic fields can be calculated and are found to have acceptable values. The results of an experimental study using the proposed generator show that for the BPMF, the peak current reaches 130 A and the intensity reaches 70.3 mT. For the AMF, the intensity is 11.0 mT and the RMS current is 20 A. The energy-saving and energy-reuse rates for the AMF generator are 61.3% and 63.5%, respectively, while for the BPMF generator, the energy-saving rate is 33.6%. Thus, the proposed ESMFG has excellent potential for use in biomedical applications.

The role of the cytoskeleton in cellular force generation in 2D and 3D environments

International Nuclear Information System (INIS)

Kraning-Rush, Casey M; Carey, Shawn P; Califano, Joseph P; Smith, Brooke N; Reinhart-King, Cynthia A

2011-01-01

To adhere and migrate, cells generate forces through the cytoskeleton that are transmitted to the surrounding matrix. While cellular force generation has been studied on 2D substrates, less is known about cytoskeletal-mediated traction forces of cells embedded in more in vivo-like 3D matrices. Recent studies have revealed important differences between the cytoskeletal structure, adhesion, and migration of cells in 2D and 3D. Because the cytoskeleton mediates force, we sought to directly compare the role of the cytoskeleton in modulating cell force in 2D and 3D. MDA-MB-231 cells were treated with agents that perturbed actin, microtubules, or myosin, and analyzed for changes in cytoskeletal organization and force generation in both 2D and 3D. To quantify traction stresses in 2D, traction force microscopy was used; in 3D, force was assessed based on single cell-mediated collagen fibril reorganization imaged using confocal reflectance microscopy. Interestingly, even though previous studies have observed differences in cell behaviors like migration in 2D and 3D, our data indicate that forces generated on 2D substrates correlate with forces within 3D matrices. Disruption of actin, myosin or microtubules in either 2D or 3D microenvironments disrupts cell-generated force. These data suggest that despite differences in cytoskeletal organization in 2D and 3D, actin, microtubules and myosin contribute to contractility and matrix reorganization similarly in both microenvironments

All-Atom Polarizable Force Field for DNA Based on the Classical Drude Oscillator Model

Science.gov (United States)

Savelyev, Alexey; MacKerell, Alexander D.

2014-01-01

Presented is a first generation atomistic force field for DNA in which electronic polarization is modeled based on the classical Drude oscillator formalism. The DNA model is based on parameters for small molecules representative of nucleic acids, including alkanes, ethers, dimethylphosphate, and the nucleic acid bases and empirical adjustment of key dihedral parameters associated with the phosphodiester backbone, glycosidic linkages and sugar moiety of DNA. Our optimization strategy is based on achieving a compromise between satisfying the properties of the underlying model compounds in the gas phase targeting QM data and reproducing a number of experimental properties of DNA duplexes in the condensed phase. The resulting Drude force field yields stable DNA duplexes on the 100 ns time scale and satisfactorily reproduces (1) the equilibrium between A and B forms of DNA and (2) transitions between the BI and BII sub-states of B form DNA. Consistency with the gas phase QM data for the model compounds is significantly better for the Drude model as compared to the CHARMM36 additive force field, which is suggested to be due to the improved response of the model to changes in the environment associated with the explicit inclusion of polarizability. Analysis of dipole moments associated with the nucleic acid bases shows the Drude model to have significantly larger values than those present in CHARMM36, with the dipoles of individual bases undergoing significant variations during the MD simulations. Additionally, the dipole moment of water was observed to be perturbed in the grooves of DNA. PMID:24752978

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)

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

Force generation due to three-dimensional plasma discharge on a conical forebody using pulsed direct current actuators

International Nuclear Information System (INIS)

Singh, Kunwar Pal; Roy, Subrata

2008-01-01

Understanding the behavior of three-dimensional plasmas around a pulsed dc actuator can be useful for its efficient operation in many applications. The effect of such actuators is studied using a self-consistent multibody system of neutral oxygen species and its plasma. The equations governing the motion of charged species are solved with the drift diffusion approximation. The electrostatic potential is computed from Poisson's equation. The electric field and ionization level are the highest close to the junction of electrodes and dielectric. The plasma body force thus generated also follows a similar characteristic. Results also show some dc corona instabilities. The temporal average of such force shows mostly acceleration from anode to cathode above the actuator

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.

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.

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

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

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

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

Nonlinear effects in the radiation force generated by amplitude-modulated focused beams

Science.gov (United States)

González, Nuria; Jiménez, Noé; Redondo, Javier; Roig, Bernardino; Picó, Rubén; Sánchez-Morcillo, Víctor; Konofagou, Elisa E.; Camarena, Francisco

2012-10-01

Harmonic Motion Imaging (HMI) uses an amplitude-modulated (AM) beam to induce an oscillatory radiation force before, during and after ablation. In this paper, the findings from a numerical analysis of the effects related with the nonlinear propagation of AM focused ultrasonic beams in water on the radiation force and the location of its maxima will be presented. The numerical modeling is performed using the KZK nonlinear parabolic equation. The radiation force is generated by a focused transducer with a gain of 18, a carrier frequency of 1 MHz and a modulation frequency of 25 kHz. The modulated excitation generates a spatially-invariant force proportional to the intensity. Regarding the nonlinear wave propagation, the force is no longer proportional to the intensity, reaching a factor of eight between the nonlinear and linear estimations. Also, a 9 mm shift in the on-axis force peak occurs when the initial pressure increased from 1 to 300 kPa. This spatial shift, due to the nonlinear effects, becomes dynamic in AM focused beams, as the different signal periods have different amplitudes. This study shows that both the value and the spatial position of the force peak are affected by the nonlinear propagation of the ultrasonic waves.

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.

Physical Modeling of microtubule force generation and self-organization

NARCIS (Netherlands)

Tanase, C.

2004-01-01

Biological systems are complex heterogeneous and far from equilibrium systems. The fundamental questions posed by the physics of such systems are what the force generation mechanisms are, and how energy is processed and distributed among the components inside them. In answering these questions we

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%

Shortening actin filaments cause force generation in actomyosin network to change from contractile to extensile

Science.gov (United States)

Kumar, Nitin; Gardel, Margaret

Motor proteins in conjunction with filamentous proteins convert biochemical energy into mechanical energy which serves a number of cellular processes including cell motility, force generation and intracellular cargo transport. In-vitro experiments suggest that the forces generated by kinesin motors on microtubule bundles are extensile in nature whereas myosin motors on actin filaments are contractile. It is not clear how qualitatively similar systems can show completely different behaviors in terms of the nature of force generation. In order to answer this question, we carry out in vitro experiments where we form quasi 2D filamentous actomyosin networks and vary the length of actin filaments by adding capping protein. We show that when filaments are much shorter than their typical persistence length (approximately 10 microns), the forces generated are extensile and we see active nematic defect propagation, as seen in the microtubule-kinesin system. Based on this observation, we claim that the rigidity of rods plays an important role in dictating the nature of force generation in such systems. In order to understand this transition, we selectively label individual filaments and find that longer filaments show considerable bending and buckling, making them difficult to slide and extend along their length.

Curvature recognition and force generation in phagocytosis

Directory of Open Access Journals (Sweden)

Prassler Jana

2010-12-01

Full Text Available Abstract Background The uptake of particles by actin-powered invagination of the plasma membrane is common to protozoa and to phagocytes involved in the immune response of higher organisms. The question addressed here is how a phagocyte may use geometric cues to optimize force generation for the uptake of a particle. We survey mechanisms that enable a phagocyte to remodel actin organization in response to particles of complex shape. Results Using particles that consist of two lobes separated by a neck, we found that Dictyostelium cells transmit signals concerning the curvature of a surface to the actin system underlying the plasma membrane. Force applied to a concave region can divide a particle in two, allowing engulfment of the portion first encountered. The phagosome membrane that is bent around the concave region is marked by a protein containing an inverse Bin-Amphiphysin-Rvs (I-BAR domain in combination with an Src homology (SH3 domain, similar to mammalian insulin receptor tyrosine kinase substrate p53. Regulatory proteins enable the phagocyte to switch activities within seconds in response to particle shape. Ras, an inducer of actin polymerization, is activated along the cup surface. Coronin, which limits the lifetime of actin structures, is reversibly recruited to the cup, reflecting a program of actin depolymerization. The various forms of myosin-I are candidate motor proteins for force generation in particle uptake, whereas myosin-II is engaged only in retracting a phagocytic cup after a switch to particle release. Thus, the constriction of a phagocytic cup differs from the contraction of a cleavage furrow in mitosis. Conclusions Phagocytes scan a particle surface for convex and concave regions. By modulating the spatiotemporal pattern of actin organization, they are capable of switching between different modes of interaction with a particle, either arresting at a concave region and applying force in an attempt to sever the particle

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.

Comparison of Forced-Alignment Speech Recognition and Humans for Generating Reference VAD

DEFF Research Database (Denmark)

Kraljevski, Ivan; Tan, Zheng-Hua; Paola Bissiri, Maria

2015-01-01

This present paper aims to answer the question whether forced-alignment speech recognition can be used as an alternative to humans in generating reference Voice Activity Detection (VAD) transcriptions. An investigation of the level of agreement between automatic/manual VAD transcriptions and the ......This present paper aims to answer the question whether forced-alignment speech recognition can be used as an alternative to humans in generating reference Voice Activity Detection (VAD) transcriptions. An investigation of the level of agreement between automatic/manual VAD transcriptions...... and the reference ones produced by a human expert was carried out. Thereafter, statistical analysis was employed on the automatically produced and the collected manual transcriptions. Experimental results confirmed that forced-alignment speech recognition can provide accurate and consistent VAD labels....

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.

Suction forces generated by passive bile bag drainage on a model of post-subdural hematoma evacuation.

Science.gov (United States)

Tenny, Steven O; Thorell, William E

2018-05-05

Passive drainage systems are commonly used after subdural hematoma evacuation but there is a dearth of published data regarding the suction forces created. We set out to quantify the suction forces generated by a passive drainage system. We created a model of passive drainage after subdural hematoma evacuation. We measured the maximum suction force generated with a bile bag drain for both empty drain tubing and fluid-filled drain tube causing a siphoning effect. We took measurements at varying heights of the bile bag to analyze if bile bag height changed suction forces generated. An empty bile bag with no fluid in the drainage tube connected to a rigid, fluid-filled model creates minimal suction force of 0.9 mmHg (95% CI 0.64-1.16 mmHg). When fluid fills the drain tubing, a siphoning effect is created and can generate suction forces ranging from 18.7 to 30.6 mmHg depending on the relative position of the bile bag and filled amount of the bile bag. The suction forces generated are statistically different if the bile bag is 50 cm below, level with or 50 cm above the experimental model. Passive bile bag drainage does not generate significant suction on a fluid-filled rigid model if the drain tubing is empty. If fluid fills the drain tubing then siphoning occurs and can increase the suction force of a passive bile bag drainage system to levels comparable to partially filled Jackson-Pratt bulb drainage.

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.

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

Cogging Force Issues of Permanent Magnet Linear Generator for Electric Vehicle

Directory of Open Access Journals (Sweden)

Izzeldin Idris Abdalla

2017-09-01

Full Text Available Alternatives to hydraulic drives that used on vehicles are necessary in order to reduce the Carbon dioxide (CO2 emission and oil consumption. Hence better performance and efficiency of the vehicles can be achieved by using free piston engine, in which the piston reciprocate linearly with a permanent magnet linear generator (PMLG without the need of a crankshaft. The PMLG has high performance, but suffering from the cogging force. The cogging force induces undesired vibration and acoustic noise and makes a ripple in the thrust force. Moreover, the cogging force deteriorates the control characteristics, particularly in terms of the position control and speed precisely. This paper proposes Somaloy to replace the laminated silicon steel sheets in order to reduce the cogging force in a PMLG. Through a finite-element analysis, it has been shown that, the stator core made of Somaloy minimizes the cogging force of the PMLG, moreover, giving larger flux-linkage and back-electromotive force (B-EMF, respectively.

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

Science.gov (United States)

2016-01-01

We present the AMBER ff15ipq force field for proteins, the second-generation force field developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized atomic charges in the presence of explicit solvent. The ff15ipq force field is a complete rederivation including more than 300 unique atomic charges, 900 unique torsion terms, 60 new angle parameters, and new atomic radii for polar hydrogens. The atomic charges were derived in the context of the SPC/Eb water model, which yields more-accurate rotational diffusion of proteins and enables direct calculation of nuclear magnetic resonance (NMR) relaxation parameters from molecular dynamics simulations. The atomic radii improve the accuracy of modeling salt bridge interactions relative to contemporary fixed-charge force fields, rectifying a limitation of ff14ipq that resulted from its use of pair-specific Lennard-Jones radii. In addition, ff15ipq reproduces penta-alanine J-coupling constants exceptionally well, gives reasonable agreement with NMR relaxation rates, and maintains the expected conformational propensities of structured proteins/peptides, as well as disordered peptides—all on the microsecond (μs) time scale, which is a critical regime for drug design applications. These encouraging results demonstrate the power and robustness of our automated methods for deriving new force fields. All parameters described here and the mdgx program used to fit them are included in the AmberTools16 distribution. PMID:27399642

Z a Fast Pulsed Power Generator for Ultra-High Magnetic Field Generation

Science.gov (United States)

Spielman, R. B.; Stygar, W. A.; Struve, K. W.; Asay, J. R.; Hall, C. A.; Bernard, M. A.; Bailey, J. E.; McDaniel, D. H.

2004-11-01

Advances in fast, pulsed-power technologies have resulted in the development of very high current drivers that have current rise times ~100 ns. The largest such pulsed power driver today is the new Z accelerator located at Sandia National Laboratories in Albuquerque, New Mexico. Z can deliver more than 20 MA with a time-to-peak of 105 ns to low inductance (~1 nH) loads. Such large drivers are capable of directly generating magnetic fields approaching 3 kT in small, 1 cm3 volumes. In addition to direct field generation, Z can be used to compress an applied, axial seed field with a plasma. Flux compression schemes are not new and are, in fact, the basis of all explosive flux-compression generators, but we propose the use of plasma armatures rather than solid, conducting armatures. We present experimental results from the Z accelerator in which magnetic fields of ~2 kT are generated and measured with several diagnostics. Issues such as energy loss in solid conductors and dynamic response of current-carrying conductors to very large magnetic fields are reviewed in context with Z experiments. We describe planned flux-compression experiments that are expected to create the highest-magnitude uniform-field volumes yet attained in the laboratory.

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.

Does dynamic stability govern propulsive force generation in human walking?

Science.gov (United States)

Browne, Michael G; Franz, Jason R

2017-11-01

Before succumbing to slower speeds, older adults may walk with a diminished push-off to prioritize stability over mobility. However, direct evidence for trade-offs between push-off intensity and balance control in human walking, independent of changes in speed, has remained elusive. As a critical first step, we conducted two experiments to investigate: (i) the independent effects of walking speed and propulsive force ( F P ) generation on dynamic stability in young adults, and (ii) the extent to which young adults prioritize dynamic stability in selecting their preferred combination of walking speed and F P generation. Subjects walked on a force-measuring treadmill across a range of speeds as well as at constant speeds while modulating their F P according to a visual biofeedback paradigm based on real-time force measurements. In contrast to improvements when walking slower, walking with a diminished push-off worsened dynamic stability by up to 32%. Rather, we find that young adults adopt an F P at their preferred walking speed that maximizes dynamic stability. One implication of these findings is that the onset of a diminished push-off in old age may independently contribute to poorer balance control and precipitate slower walking speeds.

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

Self-consistent mean field forces in turbulent plasmas: Current and momentum relaxation

International Nuclear Information System (INIS)

Hegna, C.C.

1997-08-01

The properties of turbulent plasmas are described using the two-fluid equations. Under some modest assumptions, global constraints for the turbulent mean field forces that act on the ion and electron fluids are derived. These constraints imply a functional form for the parallel mean field forces in the Ohm's law and the momentum balance equation. These forms suggest that the fluctuations attempt to relax the plasma to a state where both the current and the bulk plasma momentum are aligned along the mean magnetic field with proportionality constants that are global constants. Observations of flow profile evolution during discrete dynamo activity in reversed field pinch experiments are interpreted

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

Fluorescent lamp with static magnetic field generating means

Science.gov (United States)

Moskowitz, P.E.; Maya, J.

1987-09-08

A fluorescent lamp wherein magnetic field generating means (e.g., permanent magnets) are utilized to generate a static magnetic field across the respective electrode structures of the lamp such that maximum field strength is located at the electrode's filament. An increase in efficacy during operation has been observed. 2 figs.

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.

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.

Steam generator of the forced circulation type

International Nuclear Information System (INIS)

Forestier, Jean; Leblanc, Bernard; Monteil, Marcel; Monteil, Pierre

1977-01-01

The steam generator described is of the forced circulation single passage type comprising an outer casing including a vertical generally cylindrical side ring, an internal skirt coaxial with the outer casing, the bottom of this skirt having a free edge separated from a bottom end closing the outer casing, a central tube plate extending horizontally near a top end, in opposition to the bottom end, a peripheral tube plate, parallel to the central plate and located in the annular space under this central plate, a bundle of J shaped tubes [fr

Kinetic coupling of phosphate release, force generation and rate-limiting steps in the cross-bridge cycle.

Science.gov (United States)

Stehle, Robert; Tesi, Chiara

2017-08-01

A basic goal in muscle research is to understand how the cyclic ATPase activity of cross-bridges is converted into mechanical force. A direct approach to study the chemo-mechanical coupling between P i release and the force-generating step is provided by the kinetics of force response induced by a rapid change in [P i ]. Classical studies on fibres using caged-P i discovered that rapid increases in [P i ] induce fast force decays dependent on final [P i ] whose kinetics were interpreted to probe a fast force-generating step prior to P i release. However, this hypothesis was called into question by studies on skeletal and cardiac myofibrils subjected to P i jumps in both directions (increases and decreases in [P i ]) which revealed that rapid decreases in [P i ] trigger force rises with slow kinetics, similar to those of calcium-induced force development and mechanically-induced force redevelopment at the same [P i ]. A possible explanation for this discrepancy came from imaging of individual sarcomeres in cardiac myofibrils, showing that the fast force decay upon increase in [P i ] results from so-called sarcomere 'give'. The slow force rise upon decrease in [P i ] was found to better reflect overall sarcomeres cross-bridge kinetics and its [P i ] dependence, suggesting that the force generation coupled to P i release cannot be separated from the rate-limiting transition. The reasons for the different conclusions achieved in fibre and myofibril studies are re-examined as the recent findings on cardiac myofibrils have fundamental consequences for the coupling between P i release, rate-limiting steps and force generation. The implications from P i -induced force kinetics of myofibrils are discussed in combination with historical and recent models of the cross-bridge cycle.

Change Agent – A Force Generating Resistance To Change Within An Organization?

Directory of Open Access Journals (Sweden)

Mariana Prediscan

2012-12-01

Full Text Available The purpose of this research is to identify if the change agent represents or not a force generating resistance to change within an organization. The employees affected by a change process are usually the ones who oppose to new implementations. Their opposition is bigger or smaller, depending on the extent that they are affected and also by the direction, either positive or negative. However, employee’s opposition can be potentiated or reduced, depending on the manifestation of the following forces within an organization: communications, the type of organizational structure, management style and organizational culture, forces which refer to the organizational climate. To answer our question, we have researched the current literature and discovered that the change agent can represent a force generating resistance to change within an organization in those situations when he or she identifies with a middle or top manager from the organizational pyramid. This information is valuable to researchers and practitioners, as for a long time, employees were considered the only ones manifesting resistance, the possibility that the change agent can oppose new changes being ignored.

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.

Mechanism for the generation of 109 G magnetic fields in the interaction of ultraintense short laser pulse with an overdense plasma target

International Nuclear Information System (INIS)

Sudan, R.N.

1993-01-01

The physical mechanism for the generation of very high ''dc'' magnetic fields in the interaction of ultraintense short laser pulse with an overdense plasma target originates in the spatial gradients and nonstationary character of the ponderomotive force. A set of model equations to determine the evolution of the ''dc'' fields is derived and it is shown that the ''dc'' magnetic field is of the same order of magnitude as the high frequency laser magnetic field

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

Laser-generated magnetic fields in quasi-hohlraum geometries

Science.gov (United States)

Pollock, Bradley; Turnbull, David; Ross, Steven; Hazi, Andrew; Ralph, Joseph; Lepape, Sebastian; Froula, Dustin; Haberberger, Dan; Moody, John

2014-10-01

Laser-generated magnetic fields of 10--40 T have been produced with 100--4000 J laser drives at Omega EP and Titan. The fields are generated using the technique described by Daido et al. [Phys. Rev. Lett. 56, 846 (1986)], which works by directing a laser through a hole in one plate to strike a second plate. Hot electrons generated in the laser-produced plasma on the second plate collect on the first plate. A strap connects the two plates allowing a current of 10 s of kA to flow and generate a solenoidal magnetic field. The magnetic field is characterized using Faraday rotation, b-dot probes, and proton radiography. Further experiments to study the effect of the magnetic field on hohlraum performance are currently scheduled for Omega. This work was performed under the auspices of the United States Department of Energy by the Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA-27344.

In-depth Study on Cylinder Wake Controlled by Lorentz Force

International Nuclear Information System (INIS)

Zhang Hui; Fan Bao-Chun; Chen Zhi-Hua

2011-01-01

The underlying mechanisms of the electromagnetic control of cylinder wake are investigated and discussed. The effects of Lorentz force are found to be composed of two parts, one is its direct action on the cylinder (the wall Lorentz force) and the other is applied to the fluid (called the field Lorentz force) near the cylinder surface. Our results show that the wall Lorentz force can generate thrust and reduce the drag; the field Lorentz force increases the drag. However, the cylinder drag is dominated by the wall Lorentz force. In addition, the field Lorentz force above the upper surface decreases the lift, while the upper wall Lorentz force increases it. The total lift is dominated by the upper wall Lorentz force. (fundamental areas of phenomenology(including applications))

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.)

Minimal generating sets of groups, rings, and fields | Halbeisen ...

African Journals Online (AJOL)

A subset X of a group (or a ring, or a field) is called generating, if the smallest subgroup (or subring, or subfield) containing X is the group (ring, field) itself. A generating set X is called minimal generating, if X does not properly contain any generating set. The existence and cardinalities of minimal generating sets of various ...

Dynamical mass generation in QED with weak magnetic fields

International Nuclear Information System (INIS)

Ayala, A.; Rojas, E.; Bashir, A.; Raya, A.

2006-01-01

We study the dynamical generation of masses for fundamental fermions in quenched quantum electrodynamics in the presence of magnetic fields using Schwinger-Dyson equations. We show that, contrary to the case where the magnetic field is strong, in the weak field limit eB << m(0)2, where m(0) is the value of the dynamically generated mass in the absence of the magnetic field, masses are generated above a critical value of the coupling and that this value is the same as in the case with no magnetic field. We carry out a numerical analysis to study the magnetic field dependence of the mass function above critical coupling and show that in this regime the dynamically generated mass and the chiral condensate for the lowest Landau level increase proportionally to (eB)2

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

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.

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

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

Field Effect Microparticle Generation for Cell Microencapsulation.

Science.gov (United States)

Hsu, Brend Ray-Sea; Fu, Shin-Huei

2017-01-01

The diameter and sphericity of alginate-poly-L-lysine-alginate microcapsules, determined by the size and the shape of calcium alginate microspheres, affect their in vivo durability and biocompatibility and the results of transplantation. The commonly used air-jet spray method generates microspheres with a wider variation in diameter, larger sphere morphology, and evenly distributed encapsulated cells. In order to overcome these drawbacks, we designed a field effect microparticle generator to create a stable electric field to prepare microparticles with a smaller diameter and more uniform morphology. Using this electric field microparticle generator the encapsulated cells will be located at the periphery of the microspheres, and thus the supply of oxygen and nutrients for the encapsulated cells will be improved compared with the centrally located encapsulated cells in the air-jet spray method.

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.

Self-generated magnetic fields in direct-drive implosion experiments

Energy Technology Data Exchange (ETDEWEB)

Igumenshchev, I. V.; Nilson, P. M.; Goncharov, V. N. [Laboratory for Laser Energetics, University of Rochester, 250 East River Road, Rochester, New York 14623 (United States); Zylstra, A. B.; Li, C. K.; Petrasso, R. D. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2014-06-15

Electric and self-generated magnetic fields in direct-drive implosion experiments on the OMEGA Laser Facility were investigated employing radiography with ∼10- to 60-MeV protons. The experiment used plastic-shell targets with imposed surface defects (glue spots, wires, and mount stalks), which enhance self-generated fields. The fields were measured during the 1-ns laser drive with an on-target intensity ∼10{sup 15} W/cm{sup 2}. Proton radiographs show multiple ring-like structures produced by electric fields ∼10{sup 7} V/cm and fine structures from surface defects, indicating self-generated fields up to ∼3 MG. These electric and magnetic fields show good agreement with two-dimensional magnetohydrodynamic simulations when the latter include the ∇T{sub e} × ∇n{sub e} source, Nernst convection, and anisotropic resistivity. The simulations predict that self-generated fields affect heat fluxes in the conduction zone and, through this, affect the growth of local perturbations.

Dynamical mechanism of symmetry breaking and particle mass generation in gauge field theories

International Nuclear Information System (INIS)

Miranskij, V.A.; Fomin, P.I.

1985-01-01

The dynamics of the spotaneous symmetry breaking and the particle mass generation in gauge theories with no fundamental scalar fields is considered. The emphasis is on the consideration of the symmetry breaking mechanism connected with the dynamics of the supercritical Coulomb-like forces caused by the gauge boson exchange between fermions. This mechanism is applied to different gauge theories, in particular, to the description of the spontaneous chira symmetry breaking in quantum chromodynamics. The mass relations for pseudoscalar meson nonet are obtained and it is shown that this mechanism resuls in the dynamical realisation of the hypothesis of the partial conservation of the axial-vector currents. The qualitative description of scalar mesons is given. The nature of the ultraviolet divergencies in quantum electrodynamics (QED) is investigated from the viewpoint of the dynamics of the fermion mass generation. The mechanism of the appearance of the additional (in comparison with perturbation theory) ultraviolet divergencies in QED with large bare coupling constant is indicated. The physical phenomenon underlying this mechanism is identified as the field theory analogue of the quantum mechanical ''fall into the centre'' (collapse) phenomenon. The similr phenomenon is shown to take place in some two-dimensional quantum field models. The dynamics of the bifermion condensates formation in tumblin gauge theories is briefly discussed

Generating functionals for quantum field theories with random potentials

International Nuclear Information System (INIS)

Jain, Mudit; Vanchurin, Vitaly

2016-01-01

We consider generating functionals for computing correlators in quantum field theories with random potentials. Examples of such theories include cosmological systems in context of the string theory landscape (e.g. cosmic inflation) or condensed matter systems with quenched disorder (e.g. spin glass). We use the so-called replica trick to define two different generating functionals for calculating correlators of the quantum fields averaged over a given distribution of random potentials. The first generating functional is appropriate for calculating averaged (in-out) amplitudes and involves a single replica of fields, but the replica limit is taken to an (unphysical) negative one number of fields outside of the path integral. When the number of replicas is doubled the generating functional can also be used for calculating averaged probabilities (squared amplitudes) using the in-in construction. The second generating functional involves an infinite number of replicas, but can be used for calculating both in-out and in-in correlators and the replica limits are taken to only a zero number of fields. We discuss the formalism in details for a single real scalar field, but the generalization to more fields or to different types of fields is straightforward. We work out three examples: one where the mass of scalar field is treated as a random variable and two where the functional form of interactions is random, one described by a Gaussian random field and the other by a Euclidean action in the field configuration space.

Experimental study on inter-particle acoustic forces.

Science.gov (United States)

Garcia-Sabaté, Anna; Castro, Angélica; Hoyos, Mauricio; González-Cinca, Ricard

2014-03-01

A method for the experimental measurement of inter-particle forces (secondary Bjerknes force) generated by the action of an acoustic field in a resonator micro-channel is presented. The acoustic radiation force created by an ultrasonic standing wave moves suspended particles towards the pressure nodes and the acoustic pressure induces particle volume oscillations. Once particles are in the levitation plane, transverse and secondary Bjerknes forces become important. Experiments were carried out in a resonator filled with a suspension composed of water and latex particles of different size (5-15 μm) at different concentrations. Ultrasound was generated by means of a 2.5 MHz nominal frequency transducer. For the first time the acoustic force generated by oscillating particles acting on other particles has been measured, and the critical interaction distance in various cases has been determined. Inter-particle forces on the order of 10(-14) N have been measured by using this method.

Generation of intense transient magnetic fields

International Nuclear Information System (INIS)

Benjamin, R.F.

1983-01-01

In a laser system, the return current of a laser generated plasma is conducted near a target to subject that target to a magnetic field. The target may be either a small non-fusion object for testing under the magnetic field or a laser-fusion pellet. In the laser-fusion embodiment, the laser-fusion pellet is irradiated during the return current flow and the intense transient magnetic field is used to control the hot electrons thereof to hinder them from striking and heating the core of the irradiated laser-fusion pellet. An emitter, e.g. a microballoon of glass, metal or plastics, is subjected to a laser pulse to generate the plasma from which the return current flows into a wire cage or a coil and then to earth. (author)

Generation as the origin of Higgs fields

International Nuclear Information System (INIS)

Izawa, K.I.

1991-01-01

This paper provides a simple reformulation of the standard electroweak theory of leptons with two generations as a generalized gauge theory. It is based on a discrete analogue of Kaluza-Klein theories, with the extra dimension being the generations of the matter. Higgs fields appear as part of a generalized gauge field. Hypercharge quantization results from the use of a simple Lie superalgebra su(1/2) as the generalized gauge algebra

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.

International Geomagnetic Reference Field: the 12th generation

DEFF Research Database (Denmark)

Thébault, Erwan; Finlay, Chris; Beggan, Ciarán D.

2015-01-01

The 12th generation of the International Geomagnetic Reference Field (IGRF) was adopted in December 2014 by the Working Group V-MOD appointed by the International Association of Geomagnetism and Aeronomy (IAGA). It updates the previous IGRF generation with a definitive main field model for epoch ...

Temporally asymmetric laser pulse for magnetic-field generation in plasmas

Energy Technology Data Exchange (ETDEWEB)

Singh, Mamta; Gopal, Krishna; Gupta, Devki Nandan, E-mail: dngupta@physics.du.ac.in

2016-04-01

Of particular interest in this article, the case study of an asymmetric laser pulse interaction with a plasma for magnetic field enhancement has been investigated. The strong ponderomotive force due to the short leading edge of the propagating laser pulse drives a large nonlinear current, producing a stronger quasistatic magnetic field. An analytical expression for the magnetic field is derived and the strength of the magnetic field is estimated for the current laser-plasma parameters. The theoretical results are validated through the particle-in-cell (PIC) simulations and are in very close agreement with the simulation based estimations. This kind of magnetic field can be useful in the plasma based accelerators as well as in the laser-fusion based experiments. - Highlights: • We employ an asymmetric laser pulse to enhance the magnetic field strength in a plasma. • Short leading front of the pulse drives a strong ponderomotive force. • An analytical expression for the magnetic field is derived. • The strength of the magnetic field is estimated for the current laser–plasma parameters.

Temporally asymmetric laser pulse for magnetic-field generation in plasmas

International Nuclear Information System (INIS)

Singh, Mamta; Gopal, Krishna; Gupta, Devki Nandan

2016-01-01

Of particular interest in this article, the case study of an asymmetric laser pulse interaction with a plasma for magnetic field enhancement has been investigated. The strong ponderomotive force due to the short leading edge of the propagating laser pulse drives a large nonlinear current, producing a stronger quasistatic magnetic field. An analytical expression for the magnetic field is derived and the strength of the magnetic field is estimated for the current laser-plasma parameters. The theoretical results are validated through the particle-in-cell (PIC) simulations and are in very close agreement with the simulation based estimations. This kind of magnetic field can be useful in the plasma based accelerators as well as in the laser-fusion based experiments. - Highlights: • We employ an asymmetric laser pulse to enhance the magnetic field strength in a plasma. • Short leading front of the pulse drives a strong ponderomotive force. • An analytical expression for the magnetic field is derived. • The strength of the magnetic field is estimated for the current laser–plasma parameters.

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

Force sensor using changes in magnetic flux

Science.gov (United States)

Pickens, Herman L. (Inventor); Richard, James A. (Inventor)

2012-01-01

A force sensor includes a magnetostrictive material and a magnetic field generator positioned in proximity thereto. A magnetic field is induced in and surrounding the magnetostrictive material such that lines of magnetic flux pass through the magnetostrictive material. A sensor positioned in the vicinity of the magnetostrictive material measures changes in one of flux angle and flux density when the magnetostrictive material experiences an applied force that is aligned with the lines of magnetic flux.

Construction of force-free fields which have toroidal surfaces about a given surface

International Nuclear Information System (INIS)

Bouligand, G.

1983-05-01

A study of two-fields (B vector, rotB vector) of conservative flux which admits a family of toroidal surfaces of parameter phi on a domain limited by a given surface S, suggests their construction by a Cauchy-Arzela method of step by step. Taking into account the Newcomb condition this method is consistent with force-free magnetic fields and with helical equilibria with scalar pressure. The method supposes that B vector is of class C 1 . This construction makes use of the remarkable property of the field B vector to be the surface gradient of a generating multivalued function Q on a closed surface. Consequently, the initial surface will be given with its normal metric coefficient K; that is to say, B vector admits a family F of homotopic surfaces on a infinitesimal domain about S, an element of F. From this, the periodic part of Q is a solution of a Beltrami equation for the flux conservation of which numerical resolution is envisaged. The study of these fields is made in a biorthogonal system of coordinates. The coeffficients of the two fundamental metric forms of magnetic surfaces vary with phi and are interrelated by a sixth order differential system of equations which gives their variation [fr

Relativistic Scott correction in self-generated magnetic fields

DEFF Research Database (Denmark)

Erdos, Laszlo; Fournais, Søren; Solovej, Jan Philip

2012-01-01

/3}$ and it is unchanged by including the self-generated magnetic field. We prove the first correction term to this energy, the so-called Scott correction of the form $S(\\alpha Z) Z^2$. The current paper extends the result of \\cite{SSS} on the Scott correction for relativistic molecules to include a self......-generated magnetic field. Furthermore, we show that the corresponding Scott correction function $S$, first identified in \\cite{SSS}, is unchanged by including a magnetic field. We also prove new Lieb-Thirring inequalities for the relativistic kinetic energy with magnetic fields....

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

Morphology of magnetic fields generated in laser-produced plasmas

International Nuclear Information System (INIS)

Boyd, T.J.M.; Cooke, D.

1988-01-01

Magnetic fields in the megagauss range have been measured in experiments on plasmas generated by irradiating targets with high power lasers. A study of the morphology of these self-generated fields is important not only for its intrinsic interest but for possible implications in laser--target physics. In this paper work on the numerical modeling of large magnetic fields generated in target experiments is reported. The results show generally satisfactory agreement with the fields measured experimentally both in terms of the magnitude of the peak fields and their morphology. In the numerical model the contribution from the Hall term in describing the evolution of the magnetic field is shown to be important especially in short pulse (≅100 psec) experiments

Attosecond pulse trains generated using two color laser fields

International Nuclear Information System (INIS)

Mauritsson, J.; Louisiana State University, Baton Rouge, LA; Johnsson, P.; Gustafsson, E.; L'Hullier, A.; Schafer, K.J.; Gaarde, M.B.

2006-01-01

Complete test of publication follows. We present the generation of attosecond pulse trains from a superposition of an infrared (IR) laser field and its second harmonic. Our attosecond pulses are synthesized by selecting a number of synchronized harmonics generated in argon. By adding the second harmonic to the driving field the inversion symmetry of generation process is broken and both odd and even harmonics are generated. Consecutive half cycles in the two color field differ beyond the simple sign change that occurs in a one color field and have very different shapes and amplitudes. This sub-cycle structure of the field, which governs the generation of the attosecond pulses, depends strongly on the relative phase and intensity of the two fields, thereby providing additional control over the generation process. The generation of attosecond pulses is frequently described using the semi-classical three step model where an electron is: (1) ionized through tunneling ionization during one half cycle; (2) reaccelerated back towards the ion core by the next half cycle; where it (3) recombines with the ground-state releasing the access energy in a short burst of light. In the two color field the symmetry between the ionizing and reaccelerating field is broken, which leads to two possible scenarios: the electron can either be ionized during a strong half cycle and reaccelerated by a weaker field or vice versa. The periodicity is a full IR cycle in both cases and hence two trains of attosecond pulses are generated which are offset from each other. The generation efficiency, however, is very different for the two cases since it is determined mainly by the electric field strength at the time of tunneling and one of the trains will therefore dominate the other. We investigate experimentally both the spectral and temporal structure of the generated attosecond pulse trains as a function of the relative phase between the two driving fields. We find that for a wide range of

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).

Forced circulation type steam generator simulation code: HT4

International Nuclear Information System (INIS)

Okamoto, Masaharu; Tadokoro, Yoshihiro

1982-08-01

The purpose of this code is a understanding of dynamic characteristics of the steam generator, which is a component of High-temperature Heat Transfer Components Test Unit. This unit is a number 4th test section of Helium Engineering Demonstration Loop (HENDEL). Features of this report are as follows, modeling of the steam generator, a basic relationship for the continuity equation, numerical analysis techniques of a non-linear simultaneous equation and computer graphics output techniques. Forced circulation type steam generator with strait tubes and horizontal cut baffles, applied in this code, have be designed at the Over All System Design of the VHTRex. The code is for use with JAERI's digital computer FACOM M200. About 1.5 sec required for each time step reiteration, then about 40 sec cpu time required for a standard problem. (author)

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

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/ .

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.

Finite element and node point generation computer programs used for the design of toroidal field coils in tokamak fusion devices

International Nuclear Information System (INIS)

Smith, R.A.

1975-06-01

The structural analysis of toroidal field coils in Tokamak fusion machines can be performed with the finite element method. This technique has been employed for design evaluations of toroidal field coils on the Princeton Large Torus (PLT), the Poloidal Diverter Experiment (PDX), and the Tokamak Fusion Test Reactor (TFTR). The application of the finite element method can be simplified with computer programs that are used to generate the input data for the finite element code. There are three areas of data input where significant automation can be provided by supplementary computer codes. These concern the definition of geometry by a node point mesh, the definition of the finite elements from the geometric node points, and the definition of the node point force/displacement boundary conditions. The node point forces in a model of a toroidal field coil are computed from the vector cross product of the coil current and the magnetic field. The computer programs named PDXNODE and ELEMENT are described. The program PDXNODE generates the geometric node points of a finite element model for a toroidal field coil. The program ELEMENT defines the finite elements of the model from the node points and from material property considerations. The program descriptions include input requirements, the output, the program logic, the methods of generating complex geometries with multiple runs, computational time and computer compatibility. The output format of PDXNODE and ELEMENT make them compatible with PDXFORC and two general purpose finite element computer codes: (ANSYS) the Engineering Analysis System written by the Swanson Analysis Systems, Inc., and (WECAN) the Westinghouse Electric Computer Analysis general purpose finite element program. The Fortran listings of PDXNODE and ELEMENT are provided

EFFECT OF POLARIMETRIC NOISE ON THE ESTIMATION OF TWIST AND MAGNETIC ENERGY OF FORCE-FREE FIELDS

International Nuclear Information System (INIS)

Tiwari, Sanjiv Kumar; Venkatakrishnan, P.; Gosain, Sanjay; Joshi, Jayant

2009-01-01

The force-free parameter α, also known as helicity parameter or twist parameter, bears the same sign as the magnetic helicity under some restrictive conditions. The single global value of α for a whole active region gives the degree of twist per unit axial length. We investigate the effect of polarimetric noise on the calculation of global α value and magnetic energy of an analytical bipole. The analytical bipole has been generated using the force-free field approximation with a known value of constant α and magnetic energy. The magnetic parameters obtained from the analytical bipole are used to generate Stokes profiles from the Unno-Rachkovsky solutions for polarized radiative transfer equations. Then we add random noise of the order of 10 -3 of the continuum intensity (I c ) in these profiles to simulate the real profiles obtained by modern spectropolarimeters such as Hinode (SOT/SP), SVM (USO), ASP, DLSP, POLIS, and SOLIS etc. These noisy profiles are then inverted using a Milne-Eddington inversion code to retrieve the magnetic parameters. Hundred realizations of this process of adding random noise and polarimetric inversion is repeated to study the distribution of error in global α and magnetic energy values. The results show that (1) the sign of α is not influenced by polarimetric noise and very accurate values of global twist can be calculated, and (2) accurate estimation of magnetic energy with uncertainty as low as 0.5% is possible under the force-free condition.

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.

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

International Geomagnetic Reference Field: the 12th generation

OpenAIRE

Thébault , Erwan; Finlay , Christopher ,; Beggan , Ciarán ,; Alken , Patrick; Aubert , Julien ,; Barrois , Olivier; Bertrand , François; Bondar , Tatiana; Boness , Axel; Brocco , Laura; Canet , Elisabeth ,; Chambodut , Aude; Chulliat , Arnaud ,; Coïsson , Pierdavide ,; Civet , François

2015-01-01

International audience; The 12th generation of the International Geomagnetic Reference Field (IGRF) was adopted in December 2014 by the Working Group V-MOD appointed by the International Association of Geomagnetism and Aeronomy (IAGA). It updates the previous IGRF generation with a definitive main field model for epoch 2010.0, a main field model for epoch 2015.0, and a linear annual predictive secular variation model for 2015.0-2020.0. Here, we present the equations defining the IGRF model, p...

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

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

Science.gov (United States)

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

2014-10-16

configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

Magnetic field generations in planetary interiors

International Nuclear Information System (INIS)

Singh, R.N.

1981-01-01

One of the most fundamental properties of some better known planets is their internally generated magnetic field. A successful explanation of such magnetic fields in 'large hot planetary interiors' remains elusive. Starting from Sir Joseph Larmor's discussions of 'How could a rotating body such as Sun become a magnet' (1979) to present day general consensus that 'the existence of the geomagnetic field is a manifestation of a finite amplitude instability of the Earth's core', significant theoretical developments have taken place in this field. The essential ingredients of the successful theories are the presence of a rotating fluid core of large size having sufficiently high electrical conductivity and energy source to drive the convection. These theories use equations of Newton and Maxwell to generate the requisite kind of the magnetic and velocity fields in response to the preferred distribution of the energy sources. Studies before early seventies, were devoted, mainly, to resolve the kinematics of the problem, and have convincingly demonstrated the plausibility of regeneration action of the organised motion. However, the main problem of the dynamo-processes is yet in the early stages of development despite important contributions made by Soward and Busse. A review of some of these developments is presented. (author)

Recent Developments in Grid Generation and Force Integration Technology for Overset Grids

Science.gov (United States)

Chan, William M.; VanDalsem, William R. (Technical Monitor)

1994-01-01

Recent developments in algorithms and software tools for generating overset grids for complex configurations are described. These include the overset surface grid generation code SURGRD and version 2.0 of the hyperbolic volume grid generation code HYPGEN. The SURGRD code is in beta test mode where the new features include the capability to march over a collection of panel networks, a variety of ways to control the side boundaries and the marching step sizes and distance, a more robust projection scheme and an interpolation option. New features in version 2.0 of HYPGEN include a wider range of boundary condition types. The code also allows the user to specify different marching step sizes and distance for each point on the surface grid. A scheme that takes into account of the overlapped zones on the body surface for the purpose of forces and moments computation is also briefly described, The process involves the following two software modules: MIXSUR - a composite grid generation module to produce a collection of quadrilaterals and triangles on which pressure and viscous stresses are to be integrated, and OVERINT - a forces and moments integration module.

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.

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.

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.

Pulsed magnetic field generation suited for low-field unilateral nuclear magnetic resonance systems

Science.gov (United States)

Gaunkar, Neelam Prabhu; Selvaraj, Jayaprakash; Theh, Wei-Shen; Weber, Robert; Mina, Mani

2018-05-01

Pulsed magnetic fields can be used to provide instantaneous localized magnetic field variations. In presence of static fields, pulsed field variations are often used to apply torques and in-effect to measure behavior of magnetic moments in different states. In this work, the design and experimental performance of a pulsed magnetic field generator suited for low static field nuclear magnetic resonance (NMR) applications is presented. One of the challenges of low bias field NMR measurements is low signal to noise ratio due to the comparable nature of the bias field and the pulsed field. Therefore, a circuit is designed to apply pulsed currents through an inductive load, leading to generation of pulsed magnetic fields which can temporarily overpower the effect of the bias field on magnetic moments. The designed circuit will be tuned to operate at the precession frequency of 1H (protons) placed in a bias field produced by permanent magnets. The designed circuit parameters may be tuned to operate under different bias conditions. Therefore, low field NMR measurements can be performed for different bias fields. Circuit simulations were used to determine design parameters, corresponding experimental measurements will be presented in this work.

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

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.)

Generating a stationary infinite range tractor force via a multimode optical fibre

Science.gov (United States)

Ebongue, C. A.; Holzmann, D.; Ostermann, S.; Ritsch, H.

2017-06-01

Optical fibres confine and guide light almost unattenuated and thus convey light forces to polarizable nano-particles over very long distances. Radiation pressure forces arise from scattering of guided photons into free space while gradient forces are based on coherent scattering between different fibre modes or propagation directions. Interestingly, even scattering between co-propagating modes induces longitudinal forces as the transverse confinement of the light modes creates mode dependent longitudinal wave-vectors and photon momenta. We generalize a proven scattering matrix based approach to calculate single as well as inter-particle forces to include several forward and backward propagating modes. We show that an injection of the higher order mode only in a two mode fibre will induce a stationary tractor force against the injection direction, when the mode coupling to the lower order mode dominates against backscattering and free space losses. Generically this arises for non-absorbing particles at the centre of a waveguide. The model also gives improved predictions for inter-particle forces in evanescent nanofibre fields as experimentally observed recently. Surprisingly strong tractor forces can also act on whole optically bound arrays.

SATURATION OF MAGNETOROTATIONAL INSTABILITY THROUGH MAGNETIC FIELD GENERATION

International Nuclear Information System (INIS)

Ebrahimi, F.; Prager, S. C.; Schnack, D. D.

2009-01-01

The saturation mechanism of magnetorotational instability (MRI) is examined through analytical quasi-linear theory and through nonlinear computation of a single mode in a rotating disk. We find that large-scale magnetic field is generated through the α-effect (the correlated product of velocity and magnetic field fluctuations) and causes the MRI mode to saturate. If the large-scale plasma flow is allowed to evolve, the mode can also saturate through its flow relaxation. In astrophysical plasmas, for which the flow cannot relax because of gravitational constraints, the mode saturates through field generation only.

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...

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

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.

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.

Directional migration of leading-edge mesoderm generates physical forces: Implication in Xenopus notochord formation during gastrulation.

Science.gov (United States)

Hara, Yusuke; Nagayama, Kazuaki; Yamamoto, Takamasa S; Matsumoto, Takeo; Suzuki, Makoto; Ueno, Naoto

2013-10-15

Gastrulation is a dynamic tissue-remodeling process occurring during early development and fundamental to the later organogenesis. It involves both chemical signals and physical factors. Although much is known about the molecular pathways involved, the roles of physical forces in regulating cellular behavior and tissue remodeling during gastrulation have just begun to be explored. Here, we characterized the force generated by the leading edge mesoderm (LEM) that migrates preceding axial mesoderm (AM), and investigated the contribution of LEM during Xenopus gastrulation. First, we constructed an assay system using micro-needle which could measure physical forces generated by the anterior migration of LEM, and estimated the absolute magnitude of the force to be 20-80nN. Second, laser ablation experiments showed that LEM could affect the force distribution in the AM (i.e. LEM adds stretch force on axial mesoderm along anterior-posterior axis). Third, migrating LEM was found to be necessary for the proper gastrulation cell movements and the establishment of organized notochord structure; a reduction of LEM migratory activity resulted in the disruption of mediolateral cell orientation and convergence in AM. Finally, we found that LEM migration cooperates with Wnt/PCP to form proper notochord. These results suggest that the force generated by the directional migration of LEM is transmitted to AM and assists the tissue organization of notochord in vivo independently of the regulation by Wnt/PCP. We propose that the LEM may have a mechanical role in aiding the AM elongation through the rearrangement of force distribution in the dorsal marginal zone. © 2013 Elsevier Inc. All rights reserved.

Flow field of flexible flapping wings

Science.gov (United States)

Sallstrom, Erik

The agility and maneuverability of natural fliers would be desirable to incorporate into engineered micro air vehicles (MAVs). However, there is still much for engineers to learn about flapping flight in order to understand how such vehicles can be built for efficient flying. The goal of this study is to develop a methodology for capturing high quality flow field data around flexible flapping wings in a hover environment and to interpret it to gain a better understanding of how aerodynamic forces are generated. The flow field data was captured using particle image velocimetry (PIV) and required that measurements be taken around a repeatable flapping motion to obtain phase-averaged data that could be studied throughout the flapping cycle. Therefore, the study includes the development of flapping devices with a simple repeatable single degree of freedom flapping motion. The acquired flow field data has been examined qualitatively and quantitatively to investigate the mechanisms behind force production in hovering flight and to relate it to observations in previous research. Specifically, the flow fields have been investigated around a rigid wing and several carbon fiber reinforced flexible membrane wings. Throughout the whole study the wings were actuated with either a sinusoidal or a semi-linear flapping motion. The semi-linear flapping motion holds the commanded angular velocity nearly constant through half of each half-stroke while the sinusoidal motion is always either accelerating or decelerating. The flow fields were investigated by examining vorticity and vortex structures, using the Q criterion as the definition for the latter, in two and three dimensions. The measurements were combined with wing deflection measurements to demonstrate some of the key links in how the fluid-structure interactions generated aerodynamic forces. The flow fields were also used to calculate the forces generated by the flapping wings using momentum balance methods which yielded

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

Error field generation of solenoid magnets

International Nuclear Information System (INIS)

Saunders, J.L.

1982-01-01

Many applications for large solenoids and solenoidal arrays depend on the high precision of the axial field profile. In cases where requirements of ΔB/B for nonaxial fields are on the order of 10 -4 , the actual winding techniques of the solenoid need to be considered. Whereas an ideal solenoid consisting of current loops would generate no radial fields along the axis, in reality, the actual current-carrying conductors must follow spiral or helical paths. A straightforward method for determining the radial error fields generated by coils wound with actual techniques employed in magnet fabrication has been developed. The method devised uses a computer code which models a magnet by sending a single, current-carrying filament along the same path taken by the conductor during coil winding. Helical and spiral paths are simulated using small, straight-line current segments. This technique, whose results are presented in this paper, was used to predict radial field errors for the Elmo Bumpy Torus-Proof of Principle magnet. These results include effects due to various winding methods, not only spiral/helical and layer-to-layer transitions, but also the effects caused by worst-case tolerance conditions both from the conductor and the winding form (bobbin). Contributions made by extraneous circuitry (e.g., overhead buswork and incoming leads) are also mentioned

Experience of research, design, capacity, and operation with forced flow steam generators

International Nuclear Information System (INIS)

Bertolotti, G.; McDonald, B.N.; Pocock, F.J.

1975-01-01

The forced flow steam generators in operation in six American nuclear power plants show an excellent operational behaviour. The concept for this type of steam generator has been developed in the USA, and it has been successfully tested over several years regarding its suitability for PWRs of a larger size. The results concerning construction, materials and water chemistry for this steam generator, which will be used for the first time in the FRG in the nuclear power station Muelheim-Kaerlich, have confirmed the high reliability of this high-efficiency component. (orig./LN) [de

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.

Generation mechanisms for magnetic-field-aligned electric fields in the magnetosphere

International Nuclear Information System (INIS)

Faelthammar, C.-G.

1977-09-01

Magnetic-field-aligned electric fields in the magnetosphere can be generated in several different ways, and in this review some possible mechanisms are presented. Observational data now available indicates that more than one of the mechanisms mentioned are operative in the magnetosphere but it is not yet possible to evaluate their relative importance. (author)

Metabolic costs of force generation for constant-frequency and catchlike-inducing electrical stimulation in human tibialis anterior muscle

DEFF Research Database (Denmark)

Ratkevicius, Aivaras; Quistorff, Bjørn

2002-01-01

-frequency trains, catchlike-inducing trains produced a faster force generation and were more effective in maintaining the force--time integral as well as peak force. However, ATP costs of force generation were similar for the catchlike-inducing and constant-frequency stimulation (6.7 plus/minus 1.1 and 6.6 plus......Metabolic costs of force generation were compared for constant-frequency and catchlike-inducing electrical stimulation. Repetitive catchlike-inducing trains consisted of 2 interpulse intervals (IPIs) at 12.5 ms, 1 IPI at 25 ms, and 5 IPIs at 50 ms. Constant-frequency trains consisted of 8 IPIs...... at 37.5 ms. One train was delivered to the peroneal nerve every 2.5 s for 36 times under ischemic conditions. Anaerobic adenosine triphosphate (ATP) turnover was determined using 31-phosphorus magnetic resonance spectroscopy (P-MRS) of the human tibialis anterior muscle. Compared with constant...

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.

Laser light absorption and harmonic generation due to self-generated magnetic fields

International Nuclear Information System (INIS)

Kruer, W.L.; Estabrook, K.G.

1977-01-01

It is shown that self-generated magnetic fields can play a significant role in laser light absorption. Even normally incident light will then be resonantly absorbed. Computer simulations and theoretical estimates for this absorption and the concomitant harmonic generation are given for parameters characteristic of some recent experiments

Generation of strong pulsed magnetic fields using a compact, short pulse generator

Science.gov (United States)

Yanuka, D.; Efimov, S.; Nitishinskiy, M.; Rososhek, A.; Krasik, Ya. E.

2016-04-01

The generation of strong magnetic fields (˜50 T) using single- or multi-turn coils immersed in water was studied. A pulse generator with stored energy of ˜3.6 kJ, discharge current amplitude of ˜220 kA, and rise time of ˜1.5 μs was used in these experiments. Using the advantage of water that it has a large Verdet constant, the magnetic field was measured using the non-disturbing method of Faraday rotation of a polarized collimated laser beam. This approach does not require the use of magnetic probes, which are sensitive to electromagnetic noise and damaged in each shot. It also avoids the possible formation of plasma by either a flashover along the conductor or gas breakdown inside the coil caused by an induced electric field. In addition, it was shown that this approach can be used successfully to investigate the interesting phenomenon of magnetic field enhanced diffusion into a conductor.

Molecular force sensors to measure stress in cells

International Nuclear Information System (INIS)

Prabhune, Meenakshi; Rehfeldt, Florian; Schmidt, Christoph F

2017-01-01

Molecularly generated forces are essential for most activities of biological cells, but also for the maintenance of steady state or homeostasis. To quantitatively understand cellular dynamics in migration, division, or mechanically guided differentiation, it will be important to exactly measure stress fields within the cell and the extracellular matrix. Traction force microscopy and related techniques have been established to determine the stress transmitted from adherent cells to their substrates. However, different approaches are needed to directly assess the stress generated inside the cell. This has recently led to the development of novel molecular force sensors. In this topical review, we briefly mention methods used to measure cell-external forces, and then summarize and explain different designs for the measurement of cell-internal forces with their respective advantages and disadvantages. (topical review)

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.

Megagauss field generation for high-energy-density plasma science experiments

International Nuclear Information System (INIS)

Rovang, Dean Curtis; Struve, Kenneth William; Porter, John Larry Jr.

2008-01-01

There is a need to generate magnetic fields both above and below 1 megagauss (100 T) with compact generators for laser-plasma experiments in the Beamlet and Petawatt test chambers for focused research on fundamental properties of high energy density magnetic plasmas. Some of the important topics that could be addressed with such a capability are magnetic field diffusion, particle confinement, plasma instabilities, spectroscopic diagnostic development, material properties, flux compression, and alternate confinement schemes, all of which could directly support experiments on Z. This report summarizes a two-month study to develop preliminary designs of magnetic field generators for three design regimes. These are, (1) a design for a relatively low-field (10 to 50 T), compact generator for modest volumes (1 to 10 cm3), (2) a high-field (50 to 200 T) design for smaller volumes (10 to 100 mm3), and (3) an extreme field (greater than 600 T) design that uses flux compression. These designs rely on existing Sandia pulsed-power expertise and equipment, and address issues of magnetic field scaling with capacitor bank design and field inductance, vacuum interface, and trade-offs between inductance and coil designs

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.

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.

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.

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

Level of hamstrings damage depending on force-generating capacity and creatine kinase activity

OpenAIRE

Carmona, Gerard; Alomar, Xavier; Mendiguchia, Jurdan; Serrano, David; Padullés, Josep Maria; Nescolarde Selva, Lexa Digna; Rodas Font, Gil; Cusso Calabuig, Roser; Guerrero, M.; Idoate, F.; Balius, Ramon; Cadefau, Joan

2014-01-01

The aim of the present study was to categorize the eccentric exercise-induced hamstrings damage by using easy measurable markers such as force-generating capacity and serum creatine kinase activity Peer Reviewed

Modulated Field Synchronous Generator for Wind Turbines

Directory of Open Access Journals (Sweden)

Petru Chioncel

2013-01-01

Full Text Available This paper presents a modern electromechanical conversion systemsolution as the modulated field synchronous generator, offering on theone hand, an output voltage with constant frequency in terms of speedvariation of the wind turbine and on the other hand an advantagepower / weight ratio due to the high frequency for which the magneticcircuit of the electric machine is sized. The mathematical model of the modulated field synchronous generator is implemented in MatLABmodeling language, highlighting the command structure on thetransistors bases of the inverter transistors, through which thefunctioning of the electric machine can be studied, especially in terms of the frequency of the delivered voltage.

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.

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.

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.

Design of a new torque standard machine based on a torque generation method using electromagnetic force

International Nuclear Information System (INIS)

Nishino, Atsuhiro; Ueda, Kazunaga; Fujii, Kenichi

2017-01-01

To allow the application of torque standards in various industries, we have been developing torque standard machines based on a lever deadweight system, i.e. a torque generation method using gravity. However, this method is not suitable for expanding the low end of the torque range, because of the limitations to the sizes of the weights and moment arms. In this study, the working principle of the torque generation method using an electromagnetic force was investigated by referring to watt balance experiments used for the redefinition of the kilogram. Applying this principle to a rotating coordinate system, an electromagnetic force type torque standard machine was designed and prototyped. It was experimentally demonstrated that SI-traceable torque could be generated by converting electrical power to mechanical power. Thus, for the first time, SI-traceable torque was successfully realized using a method other than that based on the force of gravity. (paper)

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.

Spin motive forces due to magnetic vortices and domain walls

NARCIS (Netherlands)

Lucassen, M.E.; Kruis, G.C.F.L.; Lavrijsen, R.; Swagten, H.J.M.; Koopmans, B.; Duine, R.A.

2011-01-01

We study spin motive forces, that is, spin-dependent forces and voltages induced by time-dependent magnetization textures, for moving magnetic vortices and domain walls. First, we consider the voltage generated by a one-dimensional field-driven domain wall. Next, we perform detailed calculations on

Free piston linear generator for low grid power generation

Directory of Open Access Journals (Sweden)

Abdalla Izzeldin

2017-01-01

Full Text Available Generating power is of great importance nowadays across the world. However, recently, the world became aware of the climatic changes due to the greenhouse effect caused by CO2 emissions and began seeking solutions to reduce the negative impact on the environment. Besides, the exhaustion of fossil fuels and their environmental impact, make it is crucial to develop clean energy sources, and efforts are focused on developing and improving the efficiency of all energy consuming systems. The tubular permanent magnet linear generators (TPMLGs are the best candidate for energy converters. Despite being suffering problem of attraction force between permanent magnets and stator teeth, to eliminate such attraction force, ironless-stator could be considered. Thus, they could waive the presence of any magnetic attraction between the moving and stator part. This paper presents the design and analysis of ironless -cored TPMLG for low grid power generation. The main advantages of this generator are the low cogging force and high efficiency. Therefore, the magnetic field computation of the proposed generator has been performed by applying a magnetic vector potential and utilizing a 2-D finite element analysis (FEA. Moreover, the experimental results for the current profile, pressure profile and velocity profile have been presented.

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 ...

Higher-order force moments of active particles

Science.gov (United States)

Nasouri, Babak; Elfring, Gwynn J.

2018-04-01

Active particles moving through fluids generate disturbance flows due to their activity. For simplicity, the induced flow field is often modeled by the leading terms in a far-field approximation of the Stokes equations, whose coefficients are the force, torque, and stresslet (zeroth- and first-order force moments) of the active particle. This level of approximation is quite useful, but may also fail to predict more complex behaviors that are observed experimentally. In this study, to provide a better approximation, we evaluate the contribution of the second-order force moments to the flow field and, by reciprocal theorem, present explicit formulas for the stresslet dipole, rotlet dipole, and potential dipole for an arbitrarily shaped active particle. As examples of this method, we derive modified Faxén laws for active spherical particles and resolve higher-order moments for active rod-like particles.

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.

Science.gov (United States)

Steffen, Julien; Hartke, Bernd

2017-10-28

Building on the recently published quantum-mechanically derived force field (QMDFF) and its empirical valence bond extension, EVB-QMDFF, it is now possible to generate a reliable potential energy surface for any given elementary reaction step in an essentially black box manner. This requires a limited and pre-defined set of reference data near the reaction path and generates an accurate approximation of the reference potential energy surface, on and off the reaction path. This intermediate representation can be used to generate reaction rate data, with far better accuracy and reliability than with traditional approaches based on transition state theory (TST) or variational extensions thereof (VTST), even if those include sophisticated tunneling corrections. However, the additional expense at the reference level remains very modest. We demonstrate all this for three arbitrarily chosen example reactions.

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.

Tunneling ionization and harmonic generation in two-color fields

International Nuclear Information System (INIS)

Kondo, K.; Kobayashi, Y.; Sagisaka, A.; Nabekawa, Y.; Watanabe, S.

1996-01-01

Tunneling ionization and harmonic generation in two-color fields were studied with a fundamental beam (ω) and its harmonics (2ω,3ω), which were generated by a 100-fs Ti:sapphire laser. Ion yields of atoms and molecules were successfully controlled by means of a change in the relative phase between ω and 3ω pulses. Two-color interference was clearly observed in photoelectron spectra and harmonic spectra. In the ω endash 2ω field even-order harmonics were observed in which the intensity was almost equal to that of the odd harmonics because of an asymmetric optical field. These results were compared with the quasi-static model for ionization and with the quantum theory for harmonic generation. copyright 1996 Optical Society of America

Below-threshold harmonic generation from strong non-uniform fields

Science.gov (United States)

Yavuz, I.

2017-10-01

Strong-field photoemission below the ionization threshold is a rich/complex region where atomic emission and harmonic generation may coexist. We studied the mechanism of below-threshold harmonics (BTH) from spatially non-uniform local fields near the metallic nanostructures. Discrete harmonics are generated due to the broken inversion symmetry, suggesting enriched coherent emission in the vuv frequency range. Through the numerical solution of the time-dependent Schrödinger equation, we investigate wavelength and intensity dependence of BTH. Wavelength dependence identifies counter-regular resonances; individual contributions from the multi-photon emission and channel-closing effects due to quantum path interferences. In order to understand the underlying mechanism of BTH, we devised a generalized semi-classical model, including the influence of Coulomb and non-uniform field interactions. As in uniform fields, Coulomb potential in non-uniform fields is the determinant of BTH; we observed that the generation of BTH are due to returning trajectories with negative energies. Due to large distance effectiveness of the non-uniformity, only long trajectories are noticeably affected.

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.

Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field

Directory of Open Access Journals (Sweden)

Longhua Yang

2016-09-01

Full Text Available Cytochrome c oxidase (CcO is a vital enzyme that catalyzes the reduction of molecular oxygen to water and pumps protons across mitochondrial and bacterial membranes. This article presents parameters for the cofactors of ba3-type CcO that are compatible with the all-atom Amber ff12SB and ff14SB force fields. Specifically, parameters were developed for the CuA pair, heme b, and the dinuclear center that consists of heme a3 and CuB bridged by a hydroperoxo group. The data includes geometries in XYZ coordinate format for cluster models that were employed to compute proton transfer energies and derive bond parameters and point charges for the force field using density functional theory. Also included are the final parameter files that can be employed with the Amber leap program to generate input files for molecular dynamics simulations with the Amber software package. Based on the high resolution (1.8 Å X-ray crystal structure of the ba3-type CcO from Thermus thermophilus (Protein Data Bank ID number PDB: 3S8F, we built a model that is embedded in a POPC lipid bilayer membrane and solvated with TIP3P water molecules and counterions. We provide PDB data files of the initial model and the equilibrated model that can be used for further studies.

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.

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....

Fiber Fabry-Perot Force Sensor with Small Volume and High Performance for Assessing Fretting Damage of Steam Generator Tubes.

Science.gov (United States)

Huang, Peijian; Wang, Ning; Li, Junying; Zhu, Yong; Zhang, Jie

2017-12-13

Measuring the radial collision force between the steam generator tube (SGT) and the tube support plate (TSP) is essential to assess the fretting damage of the SGT. In order to measure the radial collision force, a novel miniaturized force sensor based on fiber Fabry-Perot (F-P) was designed, and the principle and characteristics of the sensor were analyzed in detail. Then, the F-P force sensor was successfully fabricated and calibrated, and the overall dimensions of the encapsulated fiber F-P sensor were 17 mm × 5 mm × 3 mm (L × W × H). The sensor works well in humid, high pressure (10 MPa), high temperature (350 °C), and vibration (40 kHz) environments. Finally, the F-P force sensors were installed in a 1:1 steam generator test loop, and the radial collision force signals between the SGT and the TSP were obtained. The experiments indicated that the F-P sensor with small volume and high performance could help in assessing the fretting damage of the steam generator tubes.

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

Forces on a current-carrying wire in a magnetic field: the macro-micro connection

DEFF Research Database (Denmark)

Avelar Sotomaior Karam, Ricardo; Kneubil, Fabiana; Robilotta, Manoel

2017-01-01

The classic problem of determining the force on a current-carrying wire in a magnetic field is critically analysed. A common explanation found in many introductory textbooks is to represent the force on the wire as the sum of the forces on charge carriers. In this approach neither the nature...... of the forces involved nor their application points are fully discussed. In this paper we provide an alternative microscopic explanation that is suitable for introductory electromagnetism courses at university level. By considering the wire as a superposition of a positive and a negative cylindrical charge...

Effects of induced magnetic field on large scale pulsed MHD generator with two phase flow

International Nuclear Information System (INIS)

Ishikawa, M.; Koshiba, Y.; Matsushita, T.

2004-01-01

A large pulsed MHD generator 'SAKHALIN' was constructed in Russia (the former Soviet-Union) and operated with solid fuels. The 'SAKHALIN' with the channel length of 4.5 m could demonstrate the electric power output of 510 MW. The effects of induced magnetic field and two phase flow on the shock wave within the 'SAKHALIN' generator have been studied by time dependent, one dimensional analyses. It has been shown that the magnetic Reynolds number is about 0.58 for Run No. 1, and the induced magnetic flux density is about 20% at the entrance and exit of the MHD channel. The shock wave becomes stronger when the induced magnetic field is taken into account, when the operation voltage becomes low. The working gas plasma contains about 40% of liquid particles (Al 2 O 3 ) in weight, and the present analysis treats the liquid particles as another gas. In the case of mono-phase flow, the sharp shock wave is induced when the load voltage becomes small such as 500 V with larger Lorentz force, whereas in the case of two phase flow, the shock wave becomes less sharp because of the interaction with liquid particles

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.

Recent progress in nanostructured next-generation field emission devices

International Nuclear Information System (INIS)

Mittal, Gaurav; Lahiri, Indranil

2014-01-01

Field emission has been known to mankind for more than a century, and extensive research in this field for the last 40–50 years has led to development of exciting applications such as electron sources, miniature x-ray devices, display materials, etc. In the last decade, large-area field emitters were projected as an important material to revolutionize healthcare and medical devices, and space research. With the advent of nanotechnology and advancements related to carbon nanotubes, field emitters are demonstrating highly enhanced performance and novel applications. Next-generation emitters need ultra-high emission current density, high brightness, excellent stability and reproducible performance. Novel design considerations and application of new materials can lead to achievement of these capabilities. This article presents an overview of recent developments in this field and their effects on improved performance of field emitters. These advancements are demonstrated to hold great potential for application in next-generation field emission devices. (topical review)

Recent progress in nanostructured next-generation field emission devices

Science.gov (United States)

Mittal, Gaurav; Lahiri, Indranil

2014-08-01

Field emission has been known to mankind for more than a century, and extensive research in this field for the last 40-50 years has led to development of exciting applications such as electron sources, miniature x-ray devices, display materials, etc. In the last decade, large-area field emitters were projected as an important material to revolutionize healthcare and medical devices, and space research. With the advent of nanotechnology and advancements related to carbon nanotubes, field emitters are demonstrating highly enhanced performance and novel applications. Next-generation emitters need ultra-high emission current density, high brightness, excellent stability and reproducible performance. Novel design considerations and application of new materials can lead to achievement of these capabilities. This article presents an overview of recent developments in this field and their effects on improved performance of field emitters. These advancements are demonstrated to hold great potential for application in next-generation field emission devices.

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.

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)

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.

Stability and semiclassics in self-generated fields

DEFF Research Database (Denmark)

Erdös, Laszlo; Fournais, Søren; Solovej, Jan Philip

2013-01-01

We consider non-interacting particles subject to a fixed external potential V and a self-generated magnetic field B. The total energy includes the field energy β∫B^2 and we minimize over all particle states and magnetic fields. In the case of spin-1/2 particles this minimization leads...... measuring the field strength in the semiclassical limit is κ=βh. We are not able to give the exact leading order semiclassical asymptotics uniformly in κ or even for fixed κ. We do however give upper and lower bounds on E with almost matching dependence on κ. In the simultaneous limit h→0 and κ→∞ we show...

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

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

Generating functional of the mean field in quantum electrodynamics with non-stable vacuum

International Nuclear Information System (INIS)

Gitman, D.M.; Kuchin, V.A.

1981-01-01

Generating functional for calculating a mean field, in the case of unstable vacuum, in quantum field theory has been suggested. Continual representation for the generating functional of the mean field has been found in the case of quantum electrodynamics with an external field. Generating electron-positron pairs from vacuum [ru

The proton motive force generated in Leuconostoc oenos by L-malate fermentation

NARCIS (Netherlands)

Salema, Madalena; Lolkema, Juke S.; San Romão, M.V.; Loureiro Dias, Maria C.

In cells of Leuconostoc oenos, the fermentation of L-malic acid generates both a transmembrane pH gradient, inside alkaline, and an electrical potential gradient, inside negative. In resting cells, the proton motive force ranged from -170 mV to -88 mV between pH 3.1 and 5.6 in the presence of

Dispersed solar thermal generation employing parabolic dish-electric transport with field modulated generator systems

Science.gov (United States)

Ramakumar, R.; Bahrami, K.

1981-01-01

This paper discusses the application of field modulated generator systems (FMGS) to dispersed solar-thermal-electric generation from a parabolic dish field with electric transport. Each solar generation unit is rated at 15 kWe and the power generated by an array of such units is electrically collected for insertion into an existing utility grid. Such an approach appears to be most suitable when the heat engine rotational speeds are high (greater than 6000 r/min) and, in particular, if they are operated in the variable speed mode and if utility-grade a.c. is required for direct insertion into the grid without an intermediate electric energy storage and reconversion system. Predictions of overall efficiencies based on conservative efficiency figures for the FMGS are in the range of 25 per cent and should be encouraging to those involved in the development of cost-effective dispersed solar thermal power systems.

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.

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

The intermittency of vector fields and random-number generators

Science.gov (United States)

Kalinin, A. O.; Sokoloff, D. D.; Tutubalin, V. N.

2017-09-01

We examine how well natural random-number generators can reproduce the intermittency phenomena that arise in the transfer of vector fields in random media. A generator based on the analysis of financial indices is suggested as the most promising random-number generator. Is it shown that even this generator, however, fails to reproduce the phenomenon long enough to confidently detect intermittency, while the C++ generator successfully solves this problem. We discuss the prospects of using shell models of turbulence as the desired generator.

A Study on the Ionosphere and Thermosphere Interaction Based on NCAR-TIEGCM: Dependence of the Interplanetary Magnetic Field (IMF on the Momentum Forcing in the High-Latitude Lower Thermosphere

Directory of Open Access Journals (Sweden)

Young-Sil Kwak

2005-06-01

Full Text Available To understand the physical processes that control the high-latitude lower thermospheric dynamics, we quantify the forces that are mainly responsible for maintaining the high-latitude lower thermospheric wind system with the aid of the National Center for Atmospheric Research Thermosphere-Ionosphere Electrodynamics General Circulation Model (NCAR-TIEGCM. Momentum forcing is statistically analyzed in magnetic coordinates, and its behavior with respect to the magnitude and orientation of the interplanetary magnetic field (IMF is further examined. By subtracting the values with zero IMF from those with non-zero IMF, we obtained the difference winds and forces in the high-latitude lower thermosphere( 0.8 |bar{B}_z| or negative(B_y 0.3125 |bar{B}_y| or negative(B_z 125 km the primary forces that determine the variations of the neutral winds are the pressure gradient, Coriolis and rotational Pedersen ion drag forces; however, at various locations and times significant contributions can be made by the horizontal advection force. On the other hand, at lower altitudes(108-125 km the pressure gradient, Coriolis and non-rotational Hall ion drag forces determine the variations of the neutral winds. At lower altitudes(<108 km it tends to generate a geostrophic motion with the balance between the pressure gradient and Coriolis forces. The northward component of IMF bar{B}_y-dependent average momentum forces act more significantly on the neutral motion except for the ion drag. At lower altitudes(108-125 km for negative IMF-bar{B}_y condition the ion drag force tends to generate a warm clockwise circulation with downward vertical motion associated with the adiabatic compress heating in the polar cap region. For positive IMF-bar{B}_y condition it tends to generate a cold anticlockwise circulation with upward vertical motion associated with the adiabatic expansion cooling in the polar cap region. For negative IMF-bar{B}_z the ion drag force tends to generate a

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

Science.gov (United States)

Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali

2009-02-17

A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.

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

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

On the theory of magnetic field generation by relativistically strong laser radiation

International Nuclear Information System (INIS)

Berezhiani, V.I.; Shatashvili, N.L.; Mahajan, S.M.

1996-07-01

The authors consider the interaction of subpicosecond relativistically strong short laser pulses with an underdense cold unmagnetized electron plasma. It is shown that the strong plasma inhomogeneity caused by laser pulses results in the generation of a low frequency (quasistatic) magnetic field. Since the electron density distribution is determined completely by the pump wave intensity, the generated magnetic field is negligibly small for nonrelativistic laser pulses but increases rapidly in the ultrarelativistic case. Due to the possibility of electron cavitation (complete expulsion of electrons from the central region) for narrow and intense beams, the increase in the generated magnetic field slows down as the beam intensity is increased. The structure of the magnetic field closely resembles that of the field produced by a solenoid; the field is maximum and uniform in the cavitation region, then it falls, changes polarity and vanishes. In extremely dense plasmas, highly intense laser pulses in the self-channeling regime can generate magnetic fields ∼ 100 Mg and greater

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)

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.

Calculation of the force acting on a drop in a nonuniform flow of a current-supporting fluid

International Nuclear Information System (INIS)

Korovin, V.M.

1993-01-01

In the context of wide use of intense electric currents in various technological process, it is of practical interest to investigate the characteristics of the force action of electromagnetic fields on a variety of inclusions - solid particles, drops, gas bubbles - suspended in current-supporting fluids. In the available studies one treats the simplest case, in which the vortical component of the electromagnetic forces, generated by the interaction of the current with the internal magnetic field, is nonvanishing only in small vicinities near these inclusions, and therefore these electromagnetic forces do not generate global motion of the homogeneous current-supporting fluid. In practice, in most cases the vortical component of electromagnetic forces plays a substantial role in the whole operating region of the technological device, and the motion of the current-supporting fluid is created specifically by electromagnetic forces. In the case of a varying electromagnetic field the forces acting on particles are located in the conducting fluid, moving under the field action, were calculated by Korovim (Korovim, V. M., open-quotes The calculation of forces acting on suspended particles during the flow of a conducting fluid in a varying electromagnetic field,close quotes Magn. Gidrodin, No. 1 95-102 (1991)). In the present study the authors generalize the method suggested by Korovin for calculating forces applied to both drops and particles and gas bubbles suspended in the gradient flow of a fluid moving under the action of a constant electromagnetic field. 6 refs

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.

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)

Changes in Earth's core-generated magnetic field, as observed by Swarm

DEFF Research Database (Denmark)

Finlay, Chris; Olsen, Nils; Gillet, Nicolas

By far the largest part of the Earth's magnetic field is generated by motions taking place within our planet's liquid metal outer core. Variations of this core-generated field thus provide us with a unique means of probing the dynamics taking place in the deepest reaches of the Earth....... In this contribution, we will present the core-generated magnetic field, and its recent time changes, as seen by ESA's Earth explorer mission Swarm. We will present a new time-dependent geomagnetic field model, called CHAOS-6, derived from satellite data collected by the Swarm constellation, as well as data from...... the previous missions CHAMP and Oersted together with ground observatory data. Advantage is taken of the constellation aspect of the Swarm mission by ingesting field differences along track and across track between the lower pair of Swarm satellites. Evaluating the global field model at the outer boundary...

The spatial distribution and time evolution of impact-generated magnetic fields

Science.gov (United States)

Crawford, D. A.; Schultz, P. H.

1991-01-01

The production of magnetic fields was revealed by laboratory hypervelocity impacts in easily vaporized targets. As quantified by pressure measurements, high frame-rate photography, and electrostatic probes, these impacts tend to produce large quantities of slightly ionized vapor, which is referred to as impact-generated plasma. Nonaligned electron density and temperature gradients within this plasma may lead to production of the observed magnetic fields. Past experiments were limited to measuring a single component of the impact-generated magnetic fields at only a few locations about the developing impact crater and consequently gave little information about the field production mechanism. To understand this mechanism, the techniques were extended to map the three components of the magnetic field both in space and time. By conducting many otherwise identical experiments with arrayed magnetic detectors, a preliminary 3-D picture was produced of impact-generated magnetic fields as they develop through time.

Numerical simulation of the leaky dielectric microdroplet generation in electric fields

Science.gov (United States)

Kamali, Reza; Manshadi, Mohammad Karim Dehghan

2016-07-01

Microdroplet generation has a vast range of applications in the chemical, biomedical, and biological sciences. Several devices are applied to produce microdroplets, such as Co-flow, T-junction and Flow-focusing. The important point in the producing process is controlling the separated fluid volume in these devices. On the other hand, a large number of liquids, especially aqueous one, are influenced by electric or magnetic fields. As a consequence, an electric field could be used in order to affect the separated fluid volume. In this study, effects of an electric field on the microdroplet generation in a Co-flow device are investigated numerically. Furthermore, effects of some electrical properties such as permittivity on the separating process of microdroplets are studied. Leaky dielectric and perfect dielectric models are used in this investigation. According to the results, in the microdroplet generating process, leaky dielectric fluids show different behaviors, when an electric field is applied to the device. In other words, in a constant electric field strength, the volume of generated microdroplets can increase or decrease, in comparison with the condition without the electric field. However, for perfect dielectric fluids, droplet volume always decreases with increasing the electric field strength. In order to validate the numerical method of this study, deformation of a leaky dielectric droplet in an electric field is investigated. Results are compared with Taylor theoretical model.

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance.

Science.gov (United States)

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-06-03

Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; approximately 10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. When initially exposed to a mid-stance force field (FF 20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF 20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over approximately 50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF 50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF 50% catch strides were not simply due to a large ankle impedance. Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle during

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance

Directory of Open Access Journals (Sweden)

Bouyer Laurent J

2009-06-01

Full Text Available Abstract Background Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Methods Eleven healthy subjects walked on a treadmill before (3 min, during (5 min and after (5 min exposure to 2 force fields applied by the EHO (mid-stance/push-off; ~10 Nm, towards dorsiflexion. To evaluate modifications in feedforward control, strides with no force field ('catch strides' were unexpectedly inserted during the force field walking period. Results When initially exposed to a mid-stance force field (FF20%, subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF20% were similar to baseline (P > 0.99. Subjects gradually adapted by returning ankle velocity to baseline over ~50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF50%, plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF50% catch strides were not simply due to a large ankle impedance. Conclusion Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive

Using an electrohydraulic ankle foot orthosis to study modifications in feedforward control during locomotor adaptation to force fields applied in stance

Science.gov (United States)

Noel, Martin; Fortin, Karine; Bouyer, Laurent J

2009-01-01

Background Adapting to external forces during walking has been proposed as a tool to improve locomotion after central nervous system injury. However, sensorimotor integration during walking varies according to the timing in the gait cycle, suggesting that adaptation may also depend on gait phases. In this study, an ElectroHydraulic AFO (EHO) was used to apply forces specifically during mid-stance and push-off to evaluate if feedforward movement control can be adapted in these 2 gait phases. Methods Eleven healthy subjects walked on a treadmill before (3 min), during (5 min) and after (5 min) exposure to 2 force fields applied by the EHO (mid-stance/push-off; ~10 Nm, towards dorsiflexion). To evaluate modifications in feedforward control, strides with no force field ('catch strides') were unexpectedly inserted during the force field walking period. Results When initially exposed to a mid-stance force field (FF20%), subjects showed a significant increase in ankle dorsiflexion velocity. Catches applied early into the FF20% were similar to baseline (P > 0.99). Subjects gradually adapted by returning ankle velocity to baseline over ~50 strides. Catches applied thereafter showed decreased ankle velocity where the force field was normally applied, indicating the presence of feedforward adaptation. When initially exposed to a push-off force field (FF50%), plantarflexion velocity was reduced in the zone of force field application. No adaptation occurred over the 5 min exposure. Catch strides kinematics remained similar to control at all times, suggesting no feedforward adaptation. As a control, force fields assisting plantarflexion (-3.5 to -9.5 Nm) were applied and increased ankle plantarflexion during push-off, confirming that the lack of kinematic changes during FF50% catch strides were not simply due to a large ankle impedance. Conclusion Together these results show that ankle exoskeletons such as the EHO can be used to study phase-specific adaptive control of the ankle

Force field refinement from NMR scalar couplings

Energy Technology Data Exchange (ETDEWEB)

Huang Jing [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland); Meuwly, Markus, E-mail: m.meuwly@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland)

2012-03-02

Graphical abstract: We show that two classes of H-bonds are sufficient to quantitatively describe scalar NMR coupling constants in small proteins. Highlights: Black-Right-Pointing-Pointer We present force field refinements based on explicit MD simulations using scalar couplings across hydrogen bonds. Black-Right-Pointing-Pointer This leads to {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.03 Hz at best compared to experiment. Black-Right-Pointing-Pointer A classification of H-bonds according to secondary structure is not sufficiently robust. Black-Right-Pointing-Pointer Grouping H-bonds into two classes and reparametrization yields an RMSD of 0.07 Hz. Black-Right-Pointing-Pointer This is an improvement of 50. - Abstract: NMR observables contain valuable information about the protein dynamics sampling a high-dimensional potential energy surface. Depending on the observable, the dynamics is sensitive to different time-windows. Scalar coupling constants {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} reflect the pico- to nanosecond motions associated with the intermolecular hydrogen bond network. Including an explicit H-bond in the molecular mechanics with proton transfer (MMPT) potential allows us to reproduce experimentally determined {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.02 Hz at best for ubiquitin and protein G. This is based on taking account of the chemically changing environment by grouping the H-bonds into up to seven classes. However, grouping them into two classes already reduces the RMSD between computed and observed {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings by almost 50%. Thus, using ensemble-averaged data with two classes of H-bonds leads to substantially improved scalar couplings from simulations with accurate force fields.

Improvement of a force field to model the edges of clay particles

International Nuclear Information System (INIS)

Pouvreau, Maxime

2016-01-01

The CLAYFF force field is widely used to model the interfaces of clay minerals - and related layered materials - with an aqueous phase. In the simulations, clay particles are typically represented by semi-infinite layers, i.e. only surfaces parallel to the layer plane (basal surfaces) are considered. This simplification is acceptable to a certain extent, but clay layers are really nano sized and terminated by lateral surfaces or edges. These surfaces can not only adsorb solvated species but are also subject to proton transfers, and all physico-chemical processes related to the aqueous phase acidity predominantly occur at the edges. By adding to the CLAYFF force field a Metal-O-H angle bending term whose parameters are correctly adjusted, the simulations of edge interfaces become possible.The parameters of Al-O-H and Mg-O-H terms were obtained from DFT calculations on bulk, basal surface and edge structural models of gibbsite Al(OH) 3 and brucite Mg(OH) 2 , whose layers can be considered as the backbones of clay minerals and related materials. In addition, the Si-O-H term was parametrized from an edge model of kaolinite Al 2 Si 2 O 5 (OH) 4 . Molecular dynamics simulations based on DFT and on CLAYFF with and without Metal-O-H term were performed. The modified force field clearly improves the description of hydroxylated surfaces: the orientation and the vibrational dynamics of the hydroxyl groups, the hydrogen bonding, and the coordination of metal atoms belonging to the edge are all closer to reality [fr

Ripple Field AC Losses in 10-MW Wind Turbine Generators With a MgB2 Superconducting Field Winding

DEFF Research Database (Denmark)

Liu, Dong; Polinder, Henk; Magnusson, Niklas

2016-01-01

Superconducting (SC) synchronous generators are proposed as a promising candidate for 10-20-MW direct-drive wind turbines because they can have low weights and small sizes. A common way of designing an SC machine is to use SC wires with high current-carrying capability in the dc field winding...... and the ac armature winding is made with copper conductors. In such generators, the dc field winding is exposed to ac magnetic field ripples due to space harmonics from the armature. In generator design phases, the ac loss caused by these ripple fields needs to be evaluated to avoid local overheating...... and an excessive cooling budget. To determine the applicability of different design solutions in terms of ac losses, this paper estimates the ac loss level of 10-MW wind generator designs employing a MgB2 SC field winding. The effects on ac losses are compared between nonmagnetic and ferromagnetic teeth...

Chaos as an intermittently forced linear system.

Science.gov (United States)

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

2017-05-30

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

An Adaptive Neuro-Fuzzy Inference System for Sea Level Prediction Considering Tide-Generating Forces and Oceanic Thermal Expansion

Directory of Open Access Journals (Sweden)

Li-Ching Lin Hsien-Kuo Chang

2008-01-01

Full Text Available The paper presents an adaptive neuro fuzzy inference system for predicting sea level considering tide-generating forces and oceanic thermal expansion assuming a model of sea level dependence on sea surface temperature. The proposed model named TGFT-FN (Tide-Generating Forces considering sea surface Temperature and Fuzzy Neuro-network system is applied to predict tides at five tide gauge sites located in Taiwan and has the root mean square of error of about 7.3 - 15.0 cm. The capability of TGFT-FN model is superior in sea level prediction than the previous TGF-NN model developed by Chang and Lin (2006 that considers the tide-generating forces only. The TGFT-FN model is employed to train and predict the sea level of Hua-Lien station, and is also appropriate for the same prediction at the tide gauge sites next to Hua-Lien station.

A verification of quantum field theory – measurement of Casimir force

Indian Academy of Sciences (India)

journal of. Feb. & Mar. 2001 physics pp. 239–243. A verification of quantum field theory ... minum coated a sphere and flat plate using an atomic force microscope. ... where R is the radius of curvature of the spherical surface. The finite .... sured by AFM) of 60% Au/40% Pd, to form a nonreactive and conductive top layer. For.

A comparative assessment of forces and moments generated by lingual and conventional brackets

NARCIS (Netherlands)

Sifakakis, I.; Pandis, N.; Makou, M.; Katsaros, C.; Eliades, T.; Bourauel, C.

2013-01-01

The aim of this study was to assess the effect of bracket type on the labiopalatal forces and moments generated in the sagittal plane. Incognito lingual brackets (3M Unitek), STb lingual brackets (Light Lingual System; ORMCO), and conventional 0.018 inch slot brackets (Gemini; 3M Unitek) were bonded

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

Science.gov (United States)

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

2015-10-08

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

Generation of hydrogen free radicals from water for fuels by electric field induction

International Nuclear Information System (INIS)

Nong, Guangzai; Chen, Yiyi; Li, Ming; Zhou, Zongwen

2015-01-01

Highlights: • Hydrogen free radicals are generated from water splitting. • Hydrogen fuel is generated from water by electric field induction. • Hydrocarbon fuel is generated from CO_2 and water by electric field induction. - Abstract: Water is the most abundant resource for generating hydrogen fuel. In addition to dissociating H"+ and "−OH ions, certain water molecules dissociate to radicals under an electric field are considered. Therefore, an electric field inducing reactor is constructed and operated to generate hydrogen free radicals in this paper. Hydrogen free radicals begin to be generated under a 1.0 V electric field, and increasing the voltage and temperature increases the number of hydrogen free radicals. The production rate of hydrogen free radicals is 0.245 mmol/(L h) at 5.0 V and room temperature. The generated hydrogen free radicals are converted to polymer fuel and hydrogen fuel at production rates of 0.0093 mmol/(L h) and 0.0038 mmol/(L h) respectively, under 5.0 V and 0.25 mA. The results provide a way to generate hydrogen free radicals, which might be used to generate hydrocarbon fuel in industrial manufacture.

Highly stable and finely tuned magnetic fields generated by permanent magnet assemblies.

Science.gov (United States)

Danieli, E; Perlo, J; Blümich, B; Casanova, F

2013-05-03

Permanent magnetic materials are the only magnetic source that can be used to generate magnetic fields without power consumption or maintenance. Such stand-alone magnets are very attractive for many scientific and engineering areas, but they suffer from poor temporal field stability, which arises from the strong sensitivity of the magnetic materials and mechanical support to temperature variation. In this work, we describe a highly efficient method useful to cancel the temperature coefficient of permanent magnet assemblies in a passive and accurate way. It is based on the combination of at least two units made of magnetic materials with different temperature coefficients arranged in such a way that the ratio of the fields generated by each unit matches the ratio of their effective temperature coefficients defined by both the magnetic and mechanical contributions. Although typically available magnetic materials have negative temperature coefficients, the cancellation is achieved by aligning the fields generated by each unit in the opposite direction. We demonstrate the performance of this approach by stabilizing the field generated by a dipolar Halbach magnet, recently proposed to achieve high field homogeneity. Both the field drift and the homogeneity are monitored via nuclear magnetic resonance spectroscopy experiments. The results demonstrate the compatibility of the thermal compensation approach with existing strategies useful to fine-tune the spatial dependence of the field generated by permanent magnet arrays.

Bayesian Inference of Forces Causing Cytoplasmic Streaming in Caenorhabditis elegans Embryos and Mouse Oocytes.

Science.gov (United States)

Niwayama, Ritsuya; Nagao, Hiromichi; Kitajima, Tomoya S; Hufnagel, Lars; Shinohara, Kyosuke; Higuchi, Tomoyuki; Ishikawa, Takuji; Kimura, Akatsuki

2016-01-01

Cellular structures are hydrodynamically interconnected, such that force generation in one location can move distal structures. One example of this phenomenon is cytoplasmic streaming, whereby active forces at the cell cortex induce streaming of the entire cytoplasm. However, it is not known how the spatial distribution and magnitude of these forces move distant objects within the cell. To address this issue, we developed a computational method that used cytoplasm hydrodynamics to infer the spatial distribution of shear stress at the cell cortex induced by active force generators from experimentally obtained flow field of cytoplasmic streaming. By applying this method, we determined the shear-stress distribution that quantitatively reproduces in vivo flow fields in Caenorhabditis elegans embryos and mouse oocytes during meiosis II. Shear stress in mouse oocytes were predicted to localize to a narrower cortical region than that with a high cortical flow velocity and corresponded with the localization of the cortical actin cap. The predicted patterns of pressure gradient in both species were consistent with species-specific cytoplasmic streaming functions. The shear-stress distribution inferred by our method can contribute to the characterization of active force generation driving biological streaming.

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.

A review of self generated B-field in ICF corona

International Nuclear Information System (INIS)

Jha, L.N.

1989-07-01

Self generated high order magnetic field in the corona of Inertial Confinement Fusion Plasma plays a very important role in the design of fusion target because of its strong influence on the transport of thermal flux from the critical density region to the ablation layer. A review of the generation of megagauss magnetic field both experimental, theoretical and simulation studies has been presented. (author). 28 refs, 5 figs, 1 tab

Steady state models for filamentary plasma structures associated with force free magnetic fields

International Nuclear Information System (INIS)

Marklund, G.

1978-05-01

This paper presents a model for filamentary plasma structures associated with force-free magnetic fields. A homogenous electric field parallel to the symmetry axis of the magnetic field is assumed. Under the influence of these fields, the plasma will drift radially inwards resulting in an accumulation of plasma in the central region. We assume recombination losses to keep the central plasma density at a finite value, and the recombined plasma i.e. the neutrals to diffuse radially outwards. Plasma density and some neutral gas density distributions for a steady state situation are calculated for various cases

The influence of inhomogeneous magnetic field over a NdFeB guideway on levitation force of the HTS bulk maglev system

Science.gov (United States)

Zhao, Lifeng; Deng, Jiangtao; Li, Linbo; Feng, Ning; Wei, Pu; Lei, Wei; Jiang, Jing; Wang, Xiqin; Zhang, Yong; Zhao, Yong

2018-04-01

Dynamic responses of high temperature superconducting bulk to inhomogeneous magnetic field distribution of permanent magnet guideway, as well as enlarged amplitude of magnetic field obtained by partially covering the permanent magnet guideway (PMG) with iron sheets in different thickness, are investigated. Experiments show that the instantaneous levitation force increases with the increase of the variation rate of magnetic field (dB/dt). Meanwhile, inhomogeneous magnetic field from PMG causes the decay of levitation force. The decay of levitation force almost increases linearly with the increase of alternating magnetic field amplitude. It should be very important for the application of high-speed maglev system.

Microrelief-Controlled Overland Flow Generation: Laboratory and Field Experiments

Directory of Open Access Journals (Sweden)

Xuefeng Chu

2015-01-01

Full Text Available Surface microrelief affects overland flow generation and the related hydrologic processes. However, such influences vary depending on other factors such as rainfall characteristics, soil properties, and initial soil moisture conditions. Thus, in-depth research is needed to better understand and evaluate the combined effects of these factors on overland flow dynamics. The objective of this experimental study was to examine how surface microrelief, in conjunction with the factors of rainfall, soil, and initial moisture conditions, impacts overland flow generation and runoff processes in both laboratory and field settings. A series of overland flow experiments were conducted for rough and smooth surfaces that represented distinct microtopographic characteristics and the experimental data were analyzed and compared. Across different soil types and initial moisture conditions, both laboratory and field experiments demonstrated that a rough soil surface experienced a delayed initiation of runoff and featured a stepwise threshold flow pattern due to the microrelief-controlled puddle filling-spilling-merging dynamics. It was found from the field experiments that a smooth plot surface was more responsive to rainfall variations especially during an initial rainfall event. However, enhanced capability of overland flow generation and faster puddle connectivity of a rough field plot occurred during the subsequent rain events.

Lattice Boltzmann simulations of the time-averaged forces on a cylinder in a sound field

International Nuclear Information System (INIS)

Haydock, David

2005-01-01

We show that lattice Boltzmann simulations can be used to model the radiation force on an object in a standing wave acoustic field and comparisons are made to theoretical predictions. We show how viscous effects change the radiation force and predict the motion of a particle placed near a boundary where viscous effects are important

Lattice Boltzmann simulations of the time-averaged forces on a cylinder in a sound 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 show that lattice Boltzmann simulations can be used to model the radiation force on an object in a standing wave acoustic field and comparisons are made to theoretical predictions. We show how viscous effects change the radiation force and predict the motion of a particle placed near a boundary where viscous effects are important.

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.

Real-time Image Generation for Compressive Light Field Displays

International Nuclear Information System (INIS)

Wetzstein, G; Lanman, D; Hirsch, M; Raskar, R

2013-01-01

With the invention of integral imaging and parallax barriers in the beginning of the 20th century, glasses-free 3D displays have become feasible. Only today—more than a century later—glasses-free 3D displays are finally emerging in the consumer market. The technologies being employed in current-generation devices, however, are fundamentally the same as what was invented 100 years ago. With rapid advances in optical fabrication, digital processing power, and computational perception, a new generation of display technology is emerging: compressive displays exploring the co-design of optical elements and computational processing while taking particular characteristics of the human visual system into account. In this paper, we discuss real-time implementation strategies for emerging compressive light field displays. We consider displays composed of multiple stacked layers of light-attenuating or polarization-rotating layers, such as LCDs. The involved image generation requires iterative tomographic image synthesis. We demonstrate that, for the case of light field display, computed tomographic light field synthesis maps well to operations included in the standard graphics pipeline, facilitating efficient GPU-based implementations with real-time framerates.

Simulation of body force field effects on airfoil separation control and optimization of plasma actuator

International Nuclear Information System (INIS)

Abdoli, A; Mirzaee, I; Purmahmod, N; Anvari, A

2008-01-01

Among all active flow control methods, EHD, MHD and EMHD are the only methods which operate on the basis of body force induction on flow field. The EHD plasma actuator is the proper method which has been used in various flow control applications recently. In this paper, the effects of different body force fields on different domains have been studied for separation control on NACA 0021 and the results have been discussed. The airflow velocity has been assumed to be 35 m s -1 at a post-stall angle of attack of 23 deg. Three different domains have been used around the airfoil to investigate body forces with different strengths and directions and those which give the best result in separation control have been obtained for each domain. It has been shown that the results could be used for optimizing the plasma actuator by manipulating its electrode configuration. Two non-dimensional numbers, A b and D c , have been obtained and validated by different applied body forces. These numbers have been defined for plasma actuators to show their efficiency in different applications

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.

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

Science.gov (United States)

Barone, Vincenzo; Cacelli, Ivo; De Mitri, Nicola; Licari, Daniele; Monti, Susanna; Prampolini, Giacomo

2013-03-21

The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force field electrostatic terms. A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules. The parameterization protocol is also applied to two other larger molecules, namely nicotine and a coumarin based dye. In the former case, the parameterized force field is employed in molecular dynamics simulations of solvated nicotine, and the solute conformational distribution at room temperature is discussed. Force fields parameterized with Joyce2.0, for both the dye's ground and first excited electronic states, are validated through the calculation of absorption and emission vertical energies with molecular mechanics optimized structures. Finally, the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.

Calculation of magnetic field and electromagnetic forces in MHD superconducting magnets

International Nuclear Information System (INIS)

Martinelli, G.; Morini, A.; Moisio, M.F.

1992-01-01

The realization of a superconducting prototype magnet for MHD energy conversion is under development in Italy. Electromechanical industries and University research groups are involved in the project. The paper deals with analytical methods developed at the Department of Electrical Engineering of Padova University for calculating magnetic field and electromagnetic forces in MHD superconducting magnets and utilized in the preliminary design of the prototype

Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions

Science.gov (United States)

Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta

2018-03-01

Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.

Low pressure arc discharge lamp apparatus with magnetic field generating means

Science.gov (United States)

Grossman, Mark W.; George, William A.; Maya, Jakob

1987-01-01

A low-pressure arc discharge apparatus having a magnetic field generating means for increasing the output of a discharge lamp is disclosed. The magnetic field generating means, which in one embodiment includes a plurality of permanent magnets, is disposed along the lamp for applying a constant transverse magnetic field over at least a portion of the positive discharge column produced in the arc discharge lamp operating at an ambient temperature greater than about 25.degree. C.

Low pressure arc discharge lamp apparatus with magnetic field generating means

Science.gov (United States)

Grossman, M.W.; George, W.A.; Maya, J.

1987-10-06

A low-pressure arc discharge apparatus having a magnetic field generating means for increasing the output of a discharge lamp is disclosed. The magnetic field generating means, which in one embodiment includes a plurality of permanent magnets, is disposed along the lamp for applying a constant transverse magnetic field over at least a portion of the positive discharge column produced in the arc discharge lamp operating at an ambient temperature greater than about 25 C. 3 figs.

Measurements of magnetic fields generated in underdense plasmas by intense lasers

International Nuclear Information System (INIS)

Najmudin, Z.; Walton, B. R.; Mangles, S. P. D.; Dangor, A. E.; Krushelnick, K.; Fritzler, S.; Malka, V.; Faure, J.; Tatarakis, M.

2006-01-01

Measurements have been made of the magnetic field generated by the passage of high intensity short laser pulses through underdense plasmas. For a 30 fs, 1 J, 800 nm linearly-polarised laser pulse, an azimuthal magnetic field is observed at a radial extent of approximately 200 μm. The field is found to exceed 2.8 MG. For a 1 ps, 40 J, 1054 nm circularly-polarised laser pulse, a solenoidal field is observed that can exceed 7 MG. This solenoidal field is absent with linear polarised light, and hence can be considered as an Inverse Faraday effect. Both types of field are found to decay on the picosecond timescale. For both the azimuthal and solenoidal fields produced by such intense lasers, the production of energetic electrons by the interaction is thought to be vital for magnetic field generation

Tuning the Mass of Chameleon Fields in Casimir Force Experiments

CERN Document Server

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

2010-01-01

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

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

Science.gov (United States)

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

2018-03-01

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

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.

Particle Acceleration, Magnetic Field Generation and Emission from Relativistic Jets and Supernova Remnants

Science.gov (United States)

Nishikawa, K.-I.; Hartmann, D. H.; Hardee, P.; Hededal, C.; Mizunno, Y.; Fishman, G. J.

2006-01-01

We performed numerical simulations of particle acceleration, magnetic field generation, and emission from shocks in order to understand the observed emission from relativistic jets and supernova remnants. The investigation involves the study of collisionless shocks, where the Weibel instability is responsible for particle acceleration as well as magnetic field generation. A 3-D relativistic particle-in-cell (RPIC) code has been used to investigate the shock processes in electron-positron plasmas. The evolution of theWeibe1 instability and its associated magnetic field generation and particle acceleration are studied with two different jet velocities (0 = 2,5 - slow, fast) corresponding to either outflows in supernova remnants or relativistic jets, such as those found in AGNs and microquasars. Slow jets have intrinsically different structures in both the generated magnetic fields and the accelerated particle spectrum. In particular, the jet head has a very weak magnetic field and the ambient electrons are strongly accelerated and dragged by the jet particles. The simulation results exhibit jitter radiation from inhomogeneous magnetic fields, generated by the Weibel instability, which has different spectral properties than standard synchrotron emission in a homogeneous magnetic field.

Review on structured optical field generated from array beams

Science.gov (United States)

Hou, Tianyue; Zhou, Pu; Ma, Yanxing; Zhi, Dong

2018-03-01

Structured optical field (SOF), which includes vortex beams, non-diffraction beams, cylindrical vector beams and so on, has been under intensive investigation theoretically and experimentally in recent years. Generally, current research focus on the extraordinary properties (non-diffraction propagation, helical wavefront, rotation of electrical field, et al), which can be widely applied in micro-particle manipulation, super-resolution imaging, free-space communication and so on. There are mainly two technical routes, that is, inner-cavity and outer-cavity (spatial light modulators, diffractive phase holograms, q-plates). To date, most of the SOFs generated from both technical routes involves with single monolithic beam. As a novel technical route, SOF based on array beams has the advantage in more flexible freedom degree and power scaling potential. In this paper, research achievements in SOF generation based on array beams are arranged and discussed in detail. Moreover, experiment of generating exotic beam by array beams is introduced, which illustrates that SOF generated from array beams is theoretically valid and experimentally feasible. SOF generated from array beams is also beneficial for capacity increasing and data receiving for free-space optical communication systems at long distance.

Self-consistent modeling of induced magnetic field in Titan's atmosphere accounting for the generation of Schumann resonance

Science.gov (United States)

Béghin, Christian

2015-02-01

This model is worked out in the frame of physical mechanisms proposed in previous studies accounting for the generation and the observation of an atypical Schumann Resonance (SR) during the descent of the Huygens Probe in the Titan's atmosphere on 14 January 2005. While Titan is staying inside the subsonic co-rotating magnetosphere of Saturn, a secondary magnetic field carrying an Extremely Low Frequency (ELF) modulation is shown to be generated through ion-acoustic instabilities of the Pedersen current sheets induced at the interface region between the impacting magnetospheric plasma and Titan's ionosphere. The stronger induced magnetic field components are focused within field-aligned arcs-like structures hanging down the current sheets, with minimum amplitude of about 0.3 nT throughout the ramside hemisphere from the ionopause down to the Moon surface, including the icy crust and its interface with a conductive water ocean. The deep penetration of the modulated magnetic field in the atmosphere is thought to be allowed thanks to the force balance between the average temporal variations of thermal and magnetic pressures within the field-aligned arcs. However, there is a first cause of diffusion of the ELF magnetic components, probably due to feeding one, or eventually several SR eigenmodes. A second leakage source is ascribed to a system of eddy-Foucault currents assumed to be induced through the buried water ocean. The amplitude spectrum distribution of the induced ELF magnetic field components inside the SR cavity is found fully consistent with the measurements of the Huygens wave-field strength. Waiting for expected future in-situ exploration of Titan's lower atmosphere and the surface, the Huygens data are the only experimental means available to date for constraining the proposed model.

Block generators for the similarity renormalization group

Energy Technology Data Exchange (ETDEWEB)

Huether, Thomas; Roth, Robert [TU Darmstadt (Germany)

2016-07-01

The Similarity Renormalization Group (SRG) is a powerful tool to improve convergence behavior of many-body calculations using NN and 3N interactions from chiral effective field theory. The SRG method decouples high and low-energy physics, through a continuous unitary transformation implemented via a flow equation approach. The flow is determined by a generator of choice. This generator governs the decoupling pattern and, thus, the improvement of convergence, but it also induces many-body interactions. Through the design of the generator we can optimize the balance between convergence and induced forces. We explore a new class of block generators that restrict the decoupling to the high-energy sector and leave the diagonalization in the low-energy sector to the many-body method. In this way one expects a suppression of induced forces. We analyze the induced many-body forces and the convergence behavior in light and medium-mass nuclei in No-Core Shell Model and In-Medium SRG calculations.

Generation of highly-viscous microjets

Science.gov (United States)

Tagawa, Yoshiyuki; Onuki, Hajime; Oi, Yuto

2015-11-01

An ink-jet printing system (or a liquid-dispensing device) has ecological and cost advantages compared to other printing systems such as offset printing and gravure printing since it requires a small amount of liquids. However, most ink-jet printers are not able to eject high-viscous liquids more than 10 cSt. This limitation severely restricts applications of the ink-jet system. Here we present a novel jet-generation system, discharging jets of high-viscous liquids up to 1,000 cSt. The system employs an impulsive force and converges the force efficiently in order to accelerate the liquid-air interface strongly for generating viscous jets: It consists of a liquid container and a thin tube partially inserted in the liquid. The liquid-air interface inside the thin tube is set deeper than that outside of the tube. We then add an impulsive force on the bottom of the container, leading to the microjet generation inside the thin tube. The pressure field under the impulsive force is estimated using pressure-impulse approach, deriving the jet velocity. The jet velocity is experimentally measured with varying the impulsive force and liquid levels in the tube and the container. It is found that the measured velocities agree with the estimation. Owing to the simple structure of the generation system and an ability for ejecting viscous liquids, it could extend the limits of existing ink-jet printers and may be applicable for next-generation technologies such as 3D printing systems and needle-free injection devices. JSPS KAKENHI Grant Number 26709007.

Field-enhanced route to generating anti-Frenkel pairs in HfO2

Science.gov (United States)

Schie, Marcel; Menzel, Stephan; Robertson, John; Waser, Rainer; De Souza, Roger A.

2018-03-01

The generation of anti-Frenkel pairs (oxygen vacancies and oxygen interstitials) in monoclinic and cubic HfO2 under an applied electric field is examined. A thermodynamic model is used to derive an expression for the critical field strength required to generate an anti-Frenkel pair. The critical field strength of EaFcr˜101GVm-1 obtained for HfO2 exceeds substantially the field strengths routinely employed in the forming and switching operations of resistive switching HfO2 devices, suggesting that field-enhanced defect generation is negligible. Atomistic simulations with molecular static (MS) and molecular dynamic (MD) approaches support this finding. The MS calculations indicated a high formation energy of Δ EaF≈8 eV for the infinitely separated anti-Frenkel pair, and only a decrease to Δ EaF≈6 eV for the adjacent anti-Frenkel pair. The MD simulations showed no defect generation in either phase for E <3 GVm-1 , and only sporadic defect generation in the monoclinic phase (at E =3 GVm-1 ) with fast (trec<4 ps ) recombination. At even higher E but below EaFcr both monoclinic and cubic structures became unstable as a result of field-induced deformation of the ionic potential wells. Further MD investigations starting with preexisting anti-Frenkel pairs revealed recombination of all pairs within trec<1 ps , even for the case of neutral vacancies and charged interstitials, for which formally there is no electrostatic attraction between the defects. In conclusion, we find no physically reasonable route to generating point-defects in HfO2 by an applied field.

Improvement in thrust force estimation of solenoid valve considering minor hysteresis loop

Directory of Open Access Journals (Sweden)

Myung-Hwan Yoon

2017-05-01

Full Text Available Solenoid valve is a very important hydraulic actuator for an automatic transmission in terms of shift quality. The same form of pressure for the clutch and the input current are required for an ideal control. However, the gap between a pressure and a current can occur which brings a delay in a transmission and a decrease in quality. This problem is caused by hysteresis phenomenon. As the ascending or descending magnetic field is applied to the solenoid, different thrust forces are generated. This paper suggests the calculation method of the thrust force considering the hysteresis phenomenon and consequently the accurate force can be obtained. Such hysteresis occurs in ferromagnetic materials, however the hysteresis phenomenon includes a minor hysteresis loop which begins with an initial magnetization curve and is generated by DC biased field density. As the core of the solenoid is ferromagnetic material, an accurate thrust force is obtained by applying the minor hysteresis loop compared to the force calculated by considering only the initial magnetization curve. An analytical background and the detailed explanation of measuring the minor hysteresis loop are presented. Furthermore experimental results and finite element analysis results are compared for the verification.

Wall Climbing Robot Using Electrostatic Adhesion Force Generated by Flexible Interdigital Electrodes

Directory of Open Access Journals (Sweden)

Rong Liu

2013-01-01

Full Text Available Electrostatic adhesion technology has broad application prospects on wall climbing robots because of its unique characteristics compared with other types of adhesion technologies. A double tracked wall climbing robot based on electrostatic adhesion technology is presented including electrode panel design, mechanical structure design, power supply system design and control system design. A theoretical adhesion model was established and the electrostatic potential and field were expressed by series expansions in terms of solutions of the Laplace function. Based on this model, the electrostatic adhesion force was calculated using the Maxwell stress tensor formulation. Several important factors which may influence the electrostatic adhesion force were analysed and discussed by both FEM simulation and theoretical calculation. In addition, experiments on the adhesion performance of the electrode panel and the climbing performance of the robot on various wall materials were carried out. Both the simulation and experiment results verify the feasibility of electrostatic adhesion technology being applied on wall climbing robots. The theoretical model and calculation method for the electrostatic adhesion force proposed in this paper are also justified.

The scaled-charge additive force field for amino acid based ionic liquids

DEFF Research Database (Denmark)

Fileti, E. E.; Chaban, V. V.

2014-01-01

Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs...... comprising 1-ethyl-3-methylimidazolium cation and amino acid anions. The anions were obtained via deprotonation of carboxyl group. Specific cation-anion non-covalent interactions were taken into account by computing electrostatic potential for ion pairs. The van der Waals interactions were adopted from...

Ambient fields generated by a laser spark

Czech Academy of Sciences Publication Activity Database

Rohlena, Karel; Mašek, Martin

2016-01-01

Roč. 61, č. 2 (2016), s. 119-124 ISSN 0029-5922 R&D Projects: GA MŠk(CZ) LD14089; GA MŠk(CZ) LG13031 Institutional support: RVO:68378271 Keywords : laser spark * radiation chemistry * field generation Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.760, year: 2016

Computational model to investigate the relative contributions of different neuromuscular properties of tibialis anterior on force generated during ankle dorsiflexion.

Science.gov (United States)

Siddiqi, Ariba; Poosapadi Arjunan, Sridhar; Kumar, Dinesh Kant

2018-01-16

This study describes a new model of the force generated by tibialis anterior muscle with three new features: single-fiber action potential, twitch force, and pennation angle. This model was used to investigate the relative effects and interaction of ten age-associated neuromuscular parameters. Regression analysis (significance level of 0.05) between the neuromuscular properties and corresponding simulated force produced at the footplate was performed. Standardized slope coefficients were computed to rank the effect of the parameters. The results show that reduction in the average firing rate is the reason for the sharp decline in the force and other factors, such as number of muscle fibers, specific force, pennation angle, and innervation ratio. The fast fiber ratio affects the simulated force through two significant interactions. This study has ranked the individual contributions of the neuromuscular factors to muscle strength decline of the TA and identified firing rate decline as the biggest cause followed by decrease in muscle fiber number and specific force. The strategy for strength preservation for the elderly should focus on improving firing rate. Graphical abstract Neuromuscular properties of Tibialis Anterior on force generated during ankle dorsiflexion.