Probing the Importance of Charge Flux in Force Field Modeling.
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.
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.
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.
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.
Force fields of charged particles in micro-nanofluidic preconcentration systems
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.
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
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.
On the forces acting on radiating charge
International Nuclear Information System (INIS)
Khachatrian, B.V.
2001-01-01
It is shown that the force acting on a radiating charge is stipulated by two reasons- owing to exchange of a momentum between the radiating charge and electromagnetic field of radiation, and also between the charge and field accompanying the charge. 7 refs
Directory of Open Access Journals (Sweden)
Raiker Witter
2015-01-01
Full Text Available Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT. Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.
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...
The Electromagnetic Force between Two Moving Charges
Minkin, Leonid; Shapovalov, Alexander S.
2018-01-01
A simple model of parallel motion of two point charges and the subsequent analysis of the electromagnetic field transformation invariant quantity are considered. It is shown that ignoring the coupling of electric and magnetic fields, as is done in some introductory physics books, can lead to miscalculations of the force between moving charges.…
Effects of ponderomotive forces and space-charge field on laser plasma hydrodynamics
International Nuclear Information System (INIS)
Cang Yu; Lu Xin; Wu Huichun; Zhang Jie
2005-01-01
Using a two-fluid two-temperature hydrodynamic code, authors studied the hydrodynamics in the interaction of intense (10 15 W/cm 2 ) ultrashort (150 fs) laser pulses and linear density plasmas. The simulation results show the ponderomotive force effect on the formation of the electron density ripples in under-dense region, such ripples increase the reflection of the laser pulse, and on the separation of the plasma in critical surface. Quasi-electroneutrality is not suitable in this case because of the different ponderomotive force and the gradient of thermal-pressure for ions and electrons. Ions are moved by the electrostatic force. Comparing with the simulation results from one-fluid two-temperature code, authors find that under strong ponderomotive force and gradient of thermo-pressure, two-fluid code is more suitable to simulate the hydrodynamics of plasmas. (authors)
The electromagnetic force between two moving charges
Minkin, Leonid; Shapovalov, Alexander S.
2018-05-01
A simple model of parallel motion of two point charges and the subsequent analysis of the electromagnetic field transformation invariant quantity are considered. It is shown that ignoring the coupling of electric and magnetic fields, as is done in some introductory physics books, can lead to miscalculations of the force between moving charges. Conceptual and computational aspects of these issues are discussed, and implications to the design of electron beam devices are considered.
Image charge forces inside conducting boundaries
International Nuclear Information System (INIS)
Tinkle, Mark D.; Barlow, S. E.
2001-01-01
The common description of the electrostatic force, F(x)=-q∇φ(x), provides an incomplete description of the force on the charge q at a point x when the charge itself induces additional fields, e.g., image charges, polarizations, etc. The equation may be corrected through the introduction of a ''pseudopotential'' formalism. Exploration of some of the elementary properties of the pseudopotential demonstrates its essential simplicity. This simplicity allows it to be incorporated directly into dynamics calculations. We explicitly evaluate the pseudopotential in a number of simple but important cases including the sphere, parallel plates, the rectangular prism, and the cylindrical box. The pseudopotential formalism may be expanded to include extended charge distributions; in this latter form we are able to directly apply the results to experimental measurements
Rowland, D. R.
2007-01-01
The physical analysis of a uniformly accelerating point charge provides a rich problem to explore in advanced courses in electrodynamics and relativity since it brings together fundamental concepts in relation to electromagnetic radiation, Einstein's equivalence principle and the inertial mass of field energy in ways that reveal subtleties in each…
Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep
2014-10-16
Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of
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
Forces in electromagnetic field and gravitational field
Weng, Zihua
2008-01-01
The force can be defined from the linear momentum in the gravitational field and electromagnetic field. But this definition can not cover the gradient of energy. In the paper, the force will be defined from the energy and torque in a new way, which involves the gravitational force, electromagnetic force, inertial force, gradient of energy, and some other new force terms etc. One of these new force terms can be used to explain why the solar wind varies velocity along the magnetic force line in...
Charged Hadron Properties in Background Electric Fields
International Nuclear Information System (INIS)
Detmold, William; Tiburzi, Brian C.; Walker-Loud, Andre
2010-01-01
We report on a lattice calculation demonstrating a novel new method to extract the electric polarizability of charged pseudo-scalar mesons by analyzing two point correlation functions computed in classical background electric fields. A staple component of any electrodynamics or quantum mechanics course is the electric polarizability. Neutral material immersed in a weak external field polarizes, internally setting up an electric dipole moment, aligned so as to minimize the energy. At the atomic level, the electron clouds are distorted creating these microscopic dipole moments. The same process occurs at the hadronic level but the polarization effects are now constrained by the strong force. Polarizabilities of these bound QCD states can be viewed as a distortion of the charged pion cloud of a given hadron. One can use lattice QCD to non-perturbatively compute the quark and gluon interactions in the presence of background electric (or magnetic) fields. For sufficiently weak background fields, the low energy properties of the hadrons can be rigorously computed using effective field theory. With this treatment, a picture of hadrons emerges from chiral dynamics: that of a hadronic core surrounded by a pseudoscalar meson cloud. As some pseudoscalar mesons are charged, polarizabilities of hadrons encode the stiffness of the charged meson cloud (as well as that of the core). The form of pseudoscalar meson polarizabilities is consequently strongly constrained by chiral dynamics. However, beyond the leading order, the results depend upon essentially unknown low-energy constants, which must currently be estimated in a model-dependent fashion. In the case of the charged pion, the experimental measurement of the polarizability has proven difficult, both in the original measurement as well as the most recent published result. Currently, there is a 2-3 sigma discrepancy between the two-loop cPT prediction and the measured charged pion polarizability. New results with higher
Cancellation of the centrifugal space-charge force
International Nuclear Information System (INIS)
Lee, E.P.
1990-01-01
The transverse dynamics of high-energy electrons confined in curved geometry are examined, including the effects of space-charge-induced fields. Attention is restricted to the centrifugal-space-charge force, which is the result of noncancellation of beam-induced transverse electric and magnetic fields in the curved geometry. This force is shown to be nearly cancelled in the evaluation of the horizontal tune and chromaticity by another, often overlooked term in the equation of motion. The additional term is the consequence of oscillations of the kinetic energy, which accompany betatron oscillations in the beam-induced electric potential. In curved geometry this term is of first order in the amplitude of the radial oscillation. A highly simplified system model is employed so that physical effects appear in as clear a form as possible. We assume azimuthal and median plane symmetry, static fields, and ultrarelativistic particle velocity (1/γ 2 ->0). (author) 9 refs
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...
Lorentzian Type Force on a Charge at Rest
Directory of Open Access Journals (Sweden)
Zelsacher R.
2014-01-01
Full Text Available A remarkable achievement of theoretical physics is the explanation of magnetic effects, described by the Lorentz force, to be corollaries of charge i nvariance, Coulombs Law and the Lorentz transformation. The relativistic explanation of magnetism is based essentially on the calculation of Coulomb forces between mo ving charges in the labo- ratory reference system. We will show presently that the ideas used for the relativistic explanation of magnetism also lead to a force on a charge at rest by moving charges, which we dub “Lorentzian type force on a charge at rest”.
The charged component of the vacuum field as the source of electric ...
African Journals Online (AJOL)
The formula is derived for the electric force inside a uniformly charged spherical body, as well as for the Coulomb force between the charged bodies from the standpoint of the model of the vacuum field with charged particles. The parameters of the fluxes of charged particles are estimated, including the energy density, ...
Gravitational field of charged gyratons
Energy Technology Data Exchange (ETDEWEB)
Frolov, Valeri P [Theoretical Physics Institute, University of Alberta, Edmonton, Alberta, T6G 2J1 (Canada); Zelnikov, Andrei [Theoretical Physics Institute, University of Alberta, Edmonton, Alberta, T6G 2J1 (Canada); Lebedev Physics Institute, Leninsky prospect 53, 119 991, Moscow (Russian Federation)
2006-03-21
We study relativistic gyratons which carry an electric charge. The Einstein-Maxwell equations in arbitrary dimensions are solved exactly in the case of a charged gyraton propagating in an asymptotically flat metric.
Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates
Walton, Otis R.; Johnson, Scott M.
2010-01-01
The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging
Phenomenological charge-dependent forces in nuclei
International Nuclear Information System (INIS)
Kasymbalinov, R.N.; Sapershtein, E.E.
1984-01-01
The Nolen-Schiffer anomaly and the double Coulomb differences, i.e., mass differences of mirror nuclei differing by two nucleons, are considered together. It is shown that in the calculation of these differences one must take into account a renormalization of the Coulomb amplitude because of the polarization of the core and also include the ''tail effect,'' i.e., the difference of the single-particle wave functions of the protons and neutrons. These two effects have been ignored in earlier work on this subject. It has turned out that the latter effect is particularly important, and its sign depends on the character of the density dependence of the amplitude GAMMA/sup xi/ responsible for pairing. The phenomenological non-Coulomb charge-dependent forces, the introduction of which permits elimination of the Nolen--Schiffer anomaly, make it possible to reproduce also the double Coulomb differences only if one assumes that the amplitude GAMMA/sup xi/ corresponds to the surface pairing
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....
Anisotropic inflation from charged scalar fields
International Nuclear Information System (INIS)
Emami, Razieh; Firouzjahi, Hassan; Movahed, S.M. Sadegh; Zarei, Moslem
2011-01-01
We consider models of inflation with U(1) gauge fields and charged scalar fields including symmetry breaking potential, chaotic inflation and hybrid inflation. We show that there exist attractor solutions where the anisotropies produced during inflation becomes comparable to the slow-roll parameters. In the models where the inflaton field is a charged scalar field the gauge field becomes highly oscillatory at the end of inflation ending inflation quickly. Furthermore, in charged hybrid inflation the onset of waterfall phase transition at the end of inflation is affected significantly by the evolution of the background gauge field. Rapid oscillations of the gauge field and its coupling to inflaton can have interesting effects on preheating and non-Gaussianities
Implementation of Space Charge Forces in BimBim
Gottlob, Emmanuel; Oeftiger, Adrian
An numerical algorithm is described for the implementation of linearised coherent space charge forces into BimBim, an eigenvalue solver for the coherent modes of oscillation of multibunch beams in the presence of beam coupling impedance, beam-beam, transverse feedback and now space charge effects. First results obtained with the model are described and compared to existing results where applicable.
Charged particles in external electromagnetic fields
International Nuclear Information System (INIS)
Giovannini, N.P.D.
1976-01-01
The present study contains a general theoretical group analysis of the problem of a charged massive particle moving in an (arbitrary) classical external electromagnetic field. This analysis is essentially based on the space-time symmetry properties of e.m. fields and e.m. field equations, as well as the fact that the considered equations of motion depend on the field via a potential
Dissipative charged fluid in a magnetic field
Energy Technology Data Exchange (ETDEWEB)
Abbasi, Navid; Davody, Ali, E-mail: davody.phy@gmail.com
2016-05-10
We study the collective excitations in a dissipative charged fluid at zero chemical potential when an external magnetic field is present. While in the absence of magnetic field, four collective excitations appear in the fluid, we find five hydrodynamic modes here. This implies that the magnetic field splits the degeneracy between the transverse shear modes. Using linear response theory, we then compute the retarded response functions. In particular, it turns out that the correlation between charge and the energy fluctuations will no longer vanish, even at zero chemical potential. By use of the response functions, we also derive the relevant Kubo formulas for the transport coefficients.
Dynamic force spectroscopy of oppositely charged polyelectrolyte brushes
Spruijt, E.; Cohen Stuart, M.A.; Gucht, van der J.
2010-01-01
Ion pairing is the main driving force in the formation of polyelectrolyte complexes, which find widespread use in micellar assemblies, drug carriers, and coatings. In this paper we examine the actual ion pairing forces in a polyelectrolyte complex between two oppositely charged polyelectrolyte
Meson theory of charge-dependent nuclear forces. Chapter 10
International Nuclear Information System (INIS)
Henley, E.M.; Miller, G.A.
1979-01-01
Although the charge dependence is a small effect it is a useful probe for nuclear structure and forces details. The authors are primarily concerned with the short-range meson-theoretic origin of these forces. They discuss recent experimental and theoretical advances and give applications and possible tests of the theory. (D.H.)
The Martini Coarse-Grained Force Field
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
Macroscopic sizes of field of superrelativistic charges
International Nuclear Information System (INIS)
Strel'tsov, V.N.
1995-01-01
Based on the equation of Lienard-Wiechert equipotentials, it is shown that the field of superrelativistic charges reaches macroscopic sizes (e.g., R || = 2 m at E e = 50 GeV). This phenomenon serves an initial cause of the known considerable growth of formation length at high energies. 3 refs., 1 tab
Motion of charged particles in a knotted electromagnetic field
International Nuclear Information System (INIS)
Arrayas, M; Trueba, J L
2010-01-01
In this paper we consider the classical relativistic motion of charged particles in a knotted electromagnetic field. After reviewing how to construct electromagnetic knots from maps between the three-sphere and the two-sphere, we introduce a mean quadratic radius of the energy density distribution in order to study some properties of this field. We study the classical relativistic motion of electrons in the electromagnetic field of the Hopf map, and compute their trajectories. It is observed that these electrons initially at rest are strongly accelerated by the electromagnetic force, becoming ultrarelativistic in a period of time that depends on the knot energy and size.
Motion of charged particles in a knotted electromagnetic field
Energy Technology Data Exchange (ETDEWEB)
Arrayas, M; Trueba, J L, E-mail: joseluis.trueba@urjc.e [Area de Electromagnetismo, Universidad Rey Juan Carlos, Camino del Molino s/n, 28943 Fuenlabrada, Madrid (Spain)
2010-06-11
In this paper we consider the classical relativistic motion of charged particles in a knotted electromagnetic field. After reviewing how to construct electromagnetic knots from maps between the three-sphere and the two-sphere, we introduce a mean quadratic radius of the energy density distribution in order to study some properties of this field. We study the classical relativistic motion of electrons in the electromagnetic field of the Hopf map, and compute their trajectories. It is observed that these electrons initially at rest are strongly accelerated by the electromagnetic force, becoming ultrarelativistic in a period of time that depends on the knot energy and size.
Magnetic fields for transporting charged beams
International Nuclear Information System (INIS)
Parzen, G.
1976-01-01
The transport of charged particle beams requires magnetic fields that must be shaped correctly and very accurately. During the last 20 years or so, many studies have been made, both analytically and through the use of computer programs, of various magnetic shapes that have proved to be useful. Many of the results for magnetic field shapes can be applied equally well to electric field shapes. A report is given which gathers together the results that have more general significance and would be useful in designing a configuration to produce a desired magnetic field shape. The field shapes studied include the fields in dipoles, quadrupoles, sextupoles, octupoles, septum magnets, combined-function magnets, and electrostatic septums. Where possible, empirical formulas are proposed, based on computer and analytical studies and on magnetic field measurements. These empirical formulas are often easier to use than analytical formulas and often include effects that are difficult to compute analytically. In addition, results given in the form of tables and graphs serve as illustrative examples. The field shapes studied include uniform fields produced by window-frame magnets, C-magnets, H-magnets, and cosine magnets; linear fields produced by various types of quadrupoles; quadratic and cubic fields produced by sextupoles and octupoles; combinations of uniform and linear fields; and septum fields with sharp boundaries
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.
Near field plasmon and force microscopy
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
Charge-Transfer Complexes Studied by Dynamic Force Spectroscopy
Directory of Open Access Journals (Sweden)
Jurriaan Huskens
2013-03-01
Full Text Available In this paper, the strength and kinetics of two charge-transfer complexes, naphthol-methylviologen and pyrene-methylviologen, are studied using dynamic force spectroscopy. The dissociation rates indicate an enhanced stability of the pyrene-methylviologen complex, which agrees with its higher thermodynamic stability compared to naphthol-methylviologen complex.
Evaluation of Electrostatic Force on Bipolar Charged Electret
International Nuclear Information System (INIS)
Sonoda, K; Minami, K; Miwatani, N; Fujita, T; Kanda, K; Maenaka, K
2014-01-01
This paper presents an evaluation of an electrostatic vibration energy harvester with the bipolar charged electret. The energy harvester with the size of 13 × 12 × 1.2 mm 3 was fabricated. The output power of the bipolar charged with ±250 V harvester was 9 μW when the acceleration was 1.4 g at 352 Hz with 0.9 MΩ load resistance. The effectiveness against the velocity-damped resonant-generator (VDRG) limit was 2.5%. The electrostatic forces of the actual device with DC bias, which simulates charged electret with monopolar and bipolar were experimentally and numerically verified. We estimated the electrostatic force by measuring the vibration amplitude versus applied acceleration of the electret mass. As a result, we investigated the bipolar charged device can reduce the effect of electrostatic force as low as no bias condition. The numerical model of the energy harvester considering the electrostatic force by FEM static analysis was also established. The comparison between the numerical model and the measurement results showed a similar inclination
Report of the Task Force on Computer Charging.
Computer Co-ordination Group, Ottawa (Ontario).
The objectives of the Task Force on Computer Charging as approved by the Committee of Presidents of Universities of Ontario were: (1) to identify alternative methods of costing computing services; (2) to identify alternative methods of pricing computing services; (3) to develop guidelines for the pricing of computing services; (4) to identify…
The effect of nonlinear forces on coherently oscillating space-charge-dominated beams
International Nuclear Information System (INIS)
Celata, C.M.
1987-03-01
A particle-in-cell computer simulation code has been used to study the transverse dynamics of nonrelativistic misaligned space-charge-dominated coasting beams in an alternating gradient focusing channel. In the presence of nonlinear forces due to dodecapole or octupole imperfections of the focusing fields or to image forces, the transverse rms emittance grows in a beat pattern. Analysis indicates that this emittance dilution is due to the driving of coherent modes of the beam near their resonant frequencies by the nonlinear force. The effects of the dodecapole and images forces can be made to effectively cancel for some boundary conditions, but the mechanism is not understood at this time
Controlling Charged Particles with Inhomogeneous Electrostatic Fields
Herrero, Federico A. (Inventor)
2016-01-01
An energy analyzer for a charged-particle spectrometer may include a top deflection plate and a bottom deflection plate. The top and bottom deflection plates may be non-symmetric and configured to generate an inhomogeneous electrostatic field when a voltage is applied to one of the top or bottom deflection plates. In some instances, the top and bottom deflection plates may be L-shaped deflection plates.
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)
Magnetic charge in an octonionic field theory
International Nuclear Information System (INIS)
Lassig, C.C.; Jashi, G.C.
1996-01-01
The violation of the Jacobi identity by the presence of magnetic charge is accommodated by using an explicitly nonassociative theory of octonionic fields. Lagrangian and Hamiltonian formalisms are constructed, and issues of the quantisation discussed. Finally an extension of these concepts to string theory is contemplated. The two main problems that seems to arise in this octonionic field theory are the difficulty of constructing an appropriate action to suit the desired equations of motion, and the failure to complete a Hamiltonian formalism and hence quantize the theory. 8 refs
Self-force on an arbitrarily coupled scalar charge in cylindrical thin-shell spacetimes
Energy Technology Data Exchange (ETDEWEB)
Tomasini, C.; Rubin de Celis, E.; Simeone, C. [Universidad de Buenos Aires y IFIBA, CONICET, Ciudad Universitaria, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)
2018-02-15
We consider the arbitrarily coupled field and self-force of a static massless scalar charge in cylindrical spacetimes with one or two asymptotic regions, with the only matter content concentrated in a thin-shell characterized by the trace of the extrinsic curvature jump κ. The self-force is studied numerically and analytically in terms of the curvature coupling ξ. We found the critical values ξ{sub c}{sup (n)} = n/(ρ(r{sub s})κ), with n element of N and ρ(r{sub s}) the metric's profile function at the position of the shell, for which the scalar field is divergent in the background configuration. The pathological behavior is removed by restricting the coupling to a domain of stability. The coupling has a significant influence over the self-force at the vicinities of the shell, and we identified ξ = 1/4 as the value for which the scalar force changes sign at a neighborhood of r{sub s}; if κ(1-4ξ) > 0 the shell acts repulsively as an effective potential barrier, while if κ(1-4ξ) < 0 it attracts the charge as a potential well. The sign of the asymptotic self-force only depends on whether there is an angle deficit or not on the external region where the charge is placed; conical asymptotics produce a leading attractive force, while Minkowski regions produce a repulsive asymptotic self-force. (orig.)
Manipulating colloids with charges and electric fields
Leunissen, M. E.
2007-02-01
This thesis presents the results of experimental investigations on a variety of colloidal suspensions. Colloidal particles are at least a hundred times larger than atoms or molecules, but suspended in a liquid they display the same phase behavior, including fluid and crystalline phases. Due to their relatively large size, colloids are much easier to investigate and manipulate, though. This makes them excellent condensed matter model systems. With this in mind, we studied micrometer-sized perspex (‘PMMA’) spheres, labeled with a fluorescent dye for high-resolution confocal microscopy imaging, and suspended in a low-polar mixture of the organic solvents cyclohexyl bromide and cis-decalin. This system offered us the flexibility to change the interactions between the particles from ‘hard-sphere-like’ to long-ranged repulsive (between like-charged particles), long-ranged attractive (between oppositely charged particles) and dipolar (in an electric field). We investigated the phase behavior of our suspensions as a function of the particle concentration, the ionic strength of the solvent and the particles’ charges. In this way, we obtained new insight in the freezing and melting behavior of like-charged and oppositely charged colloids. Interestingly, we found that the latter can readily form large crystals, thus defying the common belief that plus-minus interactions inevitably lead to aggregation. Moreover, we demonstrated that these systems can serve as a reliable model system for classical ionic matter (‘salts’), and that opposite-charge interactions can greatly facilitate the self-assembly of new structures with special properties for applications. On a slightly different note, we also studied electrostatic effects in mixtures of the cyclohexyl bromide solvent and water, both with and without colloidal particles present. This provided new insight in the stabilization mechanisms of oil-water emulsions and gave us control over the self-assembly of various
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...
Charge-Induced Fluctuation Forces in Graphitic Nanostructures
Directory of Open Access Journals (Sweden)
D. Drosdoff
2016-01-01
Full Text Available Charge fluctuations in nanocircuits with capacitor components are shown to give rise to a novel type of long-ranged interaction, which coexist with the regular Casimir–van der Waals force. The developed theory distinguishes between thermal and quantum mechanical effects, and it is applied to capacitors involving graphene nanostructures. The charge fluctuations mechanism is captured via the capacitance of the system with geometrical and quantum mechanical components. The dependence on the distance separation, temperature, size, and response properties of the system shows that this type of force can have a comparable and even dominant effect to the Casimir interaction. Our results strongly indicate that fluctuation-induced interactions due to various thermodynamic quantities can have important thermal and quantum mechanical contributions at the microscale and the nanoscale.
Radical Chemistry and Charge Manipulation with an Atomic Force Microscope
Gross, Leo
The fuctionalization of tips by atomic manipulation dramatically increased the resolution of atomic force microscopy (AFM). The combination of high-resolution AFM with atomic manipulation now offers the unprecedented possibility to custom-design individual molecules by making and breaking bonds with the tip of the microscope and directly characterizing the products on the atomic scale. We recently applied this technique to generate and study reaction intermediates and to investigate chemical reactions trigged by atomic manipulation. We formed diradicals by dissociating halogen atoms and then reversibly triggered ring-opening and -closing reactions via atomic manipulation, allowing us to switch and control the molecule's reactivity, magnetic and optical properties. Additional information about charge states and charge distributions can be obtained by Kelvin probe force spectroscopy. On multilayer insulating films we investigated single-electron attachment, detachment and transfer between individual molecules. EU ERC AMSEL (682144), EU project PAMS (610446).
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
Near field plasmon and force microscopy
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 ...
Evaluating amber force fields using computed NMR chemical shifts.
Koes, David R; Vries, John K
2017-10-01
NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie these simulations. Imperfections in force fields generate flawed atomic coordinates. Chemical shifts obtained from flawed coordinates have errors that can be traced back to these imperfections. We use this approach to evaluate a series of AMBER force fields that have been refined over the course of two decades (ff94, ff96, ff99SB, ff14SB, ff14ipq, and ff15ipq). For each force field a series of MD simulations are carried out for eight model proteins. The calculated chemical shifts for the 1 H, 15 N, and 13 C a atoms are compared with experimental values. Initial evaluations are based on root mean squared (RMS) errors at the protein level. These results are further refined based on secondary structure and the types of atoms involved in nonbonded interactions. The best chemical shift for identifying force field differences is the shift associated with peptide protons. Examination of the model proteins on a residue by residue basis reveals that force field performance is highly dependent on residue position. Examination of the time course of nonbonded interactions at these sites provides explanations for chemical shift differences at the atomic coordinate level. Results show that the newer ff14ipq and ff15ipq force fields developed with the implicitly polarized charge method perform better than the older force fields. © 2017 Wiley Periodicals, Inc.
MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields
Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.
2011-01-01
We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689
Electrostatic field and charge distribution in small charged dielectric droplets
Storozhev, V. B.
2004-08-01
The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm.
Electrostatic field and charge distribution in small charged dielectric droplets
International Nuclear Information System (INIS)
Storozhev, V.B.
2004-01-01
The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm
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 ...
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.)
Martini Force Field Parameters for Glycolipids
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
Radiation-reaction force on a small charged body to second order
Moxon, Jordan; Flanagan, Éanna
2018-05-01
In classical electrodynamics, an accelerating charged body emits radiation and experiences a corresponding radiation-reaction force, or self-force. We extend to higher order in the total charge a previous rigorous derivation of the electromagnetic self-force in flat spacetime by Gralla, Harte, and Wald. The method introduced by Gralla, Harte, and Wald computes the self-force from the Maxwell field equations and conservation of stress-energy in a limit where the charge, size, and mass of the body go to zero, and it does not require regularization of a singular self-field. For our higher-order computation, an adjustment of the definition of the mass of the body is necessary to avoid including self-energy from the electromagnetic field sourced by the body in the distant past. We derive the evolution equations for the mass, spin, and center-of-mass position of the body through second order. We derive, for the first time, the second-order acceleration dependence of the evolution of the spin (self-torque), as well as a mixing between the extended body effects and the acceleration-dependent effects on the overall body motion.
Mass Charge Interactions for Visualizing the Quantum Field
Baer, Wolfgang
Our goal is to integrate the objective and subjective aspects of our personal experience into a single complete theory of reality. To further this endeavor we replace elementary particles with elementary events as the building blocks of an event oriented description of that reality. The simplest event in such a conception is an adaptation of A. Wheeler's primitive explanatory--measurement cycle between internal observations experienced by an observer and their assumed physical causes. We will show how internal forces between charge and mass are required to complete the cyclic sequence of activity. This new formulation of internal material is easier to visualize and map to cognitive experiences than current formulations of sub-atomic physics. In our formulation, called Cognitive Action Theory, such internal forces balance the external forces of gravity-inertia and electricity-magnetism. They thereby accommodate outside influences by adjusting the internal structure of material from which all things are composed. Such accommodation is interpreted as the physical implementation of a model of the external physical world in the brain of a cognitive being or alternatively the response mechanism to external influences in the material of inanimate objects. We adopt the deBroglie-Bohm causal interpretation of QT to show that the nature of space in our model is mathematically equivalent to a field of clocks. Within this field small oscillations form deBroglie waves. This interpretation allows us to visualize the underlying structure of empty space with a charge-mass separation field in equilibrium, and objects appearing in space with quantum wave disturbances to that equilibrium occurring inside material. Space is thereby associated with the internal structure of material and quantum mechanics is shown to be, paraphrasing Heisenberg, the physics of the material that knows the world.
Effect of a cylindrical thin-shell of matter on the electrostatic self-force on a charge
Energy Technology Data Exchange (ETDEWEB)
Rubin de Celis, Emilio [Universidad de Buenos Aires y IFIBA, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)
2016-02-15
The electrostatic self-force on a point charge in cylindrical thin-shell space-times is interpreted as the sum of a bulk field and a shell field. The bulk part corresponds to a field sourced by the test charge placed in a space-time without the shell. The shell field accounts for the discontinuity of the extrinsic curvature κ{sup p}{sub q}. An equivalent electric problem is stated, in which the effect of the shell of matter on the field is reconstructed with the electric potential produced by a non-gravitating charge distribution of total image charge Q, to interpret the shell field in both the interior and exterior regions of the space-time. The self-force on a point charge q in a locally flat geometry with a cylindrical thin-shell of matter is calculated. The charge is repelled from the shell if κ{sup p}{sub q} = κ < 0 (ordinarymatter) and attracted toward the shell if κ > 0 (exotic matter). The total image charge is zero for exterior problems, while for interior problems Q/q = κr{sub e}, with re the external radius of the shell. The procedure is general and can be applied to interpret self-forces in other space-times with shells, e.g., for locally flat wormholes we found Q{sub -+}{sup wh}/q = -1/(κ{sub wh}r{sub ±}). (orig.)
Controlling Casimir force via coherent driving field
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.
Energy Technology Data Exchange (ETDEWEB)
Hod, Shahar, E-mail: shaharhod@gmail.com [The Ruppin Academic Center, Emeq Hefer 40250 (Israel); The Hadassah Academic College, Jerusalem 91010 (Israel)
2017-05-10
We study analytically the characteristic resonance spectrum of charged massive scalar fields linearly coupled to a spherically symmetric charged reflecting shell. In particular, we use analytical techniques in order to solve the Klein–Gordon wave equation for the composed charged-shell–charged-massive-scalar-field system. Interestingly, it is proved that the resonant oscillation frequencies of this composed physical system are determined by the characteristic zeroes of the confluent hypergeometric function. Following this observation, we derive a remarkably compact analytical formula for the resonant oscillation frequencies which characterize the marginally-bound charged massive scalar field configurations. The analytically derived resonance spectrum is confirmed by numerical computations.
Mapping the force field of a hydrogen-bonded assembly
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.
Dynamics of Charged Particles and their Radiation Field
International Nuclear Information System (INIS)
Poisson, E
2006-01-01
The motion of a charged particle interacting with its own electromagnetic field is an area of research that has a long history. On the one hand the theory ought to be straightforward to formulate: one has Maxwell's equations that tell the field how to behave and one has the Lorentz-force law that tells the particle how to move (given the field). On the other hand the theory is fundamentally ambiguous because of the field singularities that necessarily come with a point particle. While each separate sub-problem can easily be solved, to couple the field to the particle in a self-consistent treatment turns out to be tricky. I believe it is this dilemma that has been the main source of the endless fascination. For them it is also rooted in the fact that the electromagnetic self-force problem is deeply analogous to the gravitational self-force problem, which is of direct relevance to future gravitational wave observations. The motion of point particles in curved spacetime has been the topic of a recent Topical Review, and it was the focus of a recent Special Issue. Exceptions are Rohrlich's excellent text, which makes a very useful introduction to radiation reaction, and the Landau and Lifshitz classic, which contains what is probably the most perfect summary of the foundational ideas. It is therefore with some trepidation that I received Herbert Spohn's book, which covers both the classical and quantum theories of a charged particle coupled to its own field (the presentation is limited to flat spacetime). Is this the text that graduate students and researchers should turn to in order to get a complete and accessible education in radiation reaction? My answer is that while the book does indeed contain a lot of useful material, it is not a very accessible source of information, and it is certainly not a student-friendly textbook. Instead, the book presents a technical account of the author's personal take on the theory, and represents a culminating summary of the author
Effect of a cylindrical thin-shell of matter on the electrostatic self-force on a charge
de Celis, Emilio Rubín
2015-01-01
The electrostatic self-force on a point charge in cylindrical thin-shell space-times is interpreted as the sum of a $bulk$ field and a $shell$ field. The $bulk$ part corresponds to a field sourced by the test charge placed in a space-time without the shell. The $shell$ field accounts for the discontinuity of the extrinsic curvature ${\\kappa^p}_q$. An equivalent electric problem is stated, in which the effect of the shell of matter on the field is reconstructed with the electric potential prod...
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
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)
International Nuclear Information System (INIS)
Oh, Y.J.; Lee, J.H.; Jo, W.
2006-01-01
Retention behavior and local hysteresis characteristics in Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) thin films on Pt electrodes have been investigated by electrostatic force microscopy (EFM). A sol-gel method is used to synthesize PZT thin films and drying conditions are carefully explored over a wide range of temperature. Decay and retention mechanisms of single-poled and reverse-poled regions of the ferroelectric thin films are explained by space charge redistribution. Trapping behavior of space charges is dependent on the nature of interface between ferroelectric thin films and bottom electrodes. Local measurement of polarization-electric field curves by EFM shows inhomogeneous space charge entrapment
Harmonic force field for nitro compounds.
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).
Quantum mechanical force field for water with explicit electronic polarization.
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
Stochastic Lorentz forces on a point charge moving near the conducting plate
International Nuclear Information System (INIS)
Hsiang, J.-T.; Wu, T.-H.; Lee, D.-S.
2008-01-01
The influence of quantized electromagnetic fields on a nonrelativistic charged particle moving near a conducting plate is studied. We give a field-theoretic derivation of the nonlinear, non-Markovian Langevin equation of the particle by the method of Feynman-Vernon influence functional. This stochastic approach incorporates not only the stochastic noise manifested from electromagnetic vacuum fluctuations, but also dissipation backreaction on a charge in the form of the retarded Lorentz forces. Since the imposition of the boundary is expected to anisotropically modify the effects of the fields on the evolution of the particle, we consider the motion of a charge undergoing small-amplitude oscillations in the direction either parallel or normal to the plane boundary. Under the dipole approximation for nonrelativistic motion, velocity fluctuations of the charge are found to grow linearly with time in the early stage of the evolution at the rather different rate, revealing strong anisotropic behavior. They are then asymptotically saturated as a result of the fluctuation-dissipation relation, and the same saturated value is found for the motion in both directions. The observational consequences are discussed
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
Energy Technology Data Exchange (ETDEWEB)
Becar, Ramon [Universidad Catolica de Temuco, Departamento de Ciencias Matematicas y Fisicas, Temuco (Chile); Gonzalez, P.A. [Universidad Diego Portales, Facultad de Ingenieria, Santiago (Chile); Saavedra, Joel [Pontificia Universidad Catolica de Valparaiso, Instituto de Fisica, Valparaiso (Chile); Vasquez, Yerko [Universidad de La Serena, Departamento de Fisica, Facultad de Ciencias, La Serena (Chile)
2015-02-01
We study massive charged fermionic perturbations in the background of a charged two-dimensional dilatonic black hole, and we solve the Dirac equation analytically. Then we compute the reflection and transmission coefficients and the absorption cross section for massive charged fermionic fields, and we show that the absorption cross section vanishes at the low- and high-frequency limits. However, there is a range of frequencies where the absorption cross section is not null. Furthermore, we study the effect of the mass and electric charge of the fermionic field over the absorption cross section. (orig.)
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
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...
Motion of a point charge in electromagnetic fields under consideration of radiation damping
International Nuclear Information System (INIS)
Stoeckel, H.
1976-01-01
The 'new equation' of Mo and Papas for the description of a point charge in an electromagnetic field under consideration of radiation damping, published in 1971, doesn't show the known disadvantages of the Lorentz-Dirac equation, taken as a basis up to now. Different forms of the Mo-Papas equation are derived and the resulting force- and power-balances are discussed. Exact and approximated solutions are derived for simple given fields, for instance for a homogeneous magnetic field, a homogeneous electric field and for the field of a resting point charge. The scattering angles are calculated for the scattering of a point charge by a homogeneous magnetic resp. electric field of finite extension. The results agree well with approximation formulas of other authors. (author)
Finite field-energy of a point charge in QED
International Nuclear Information System (INIS)
Costa, Caio V; Gitman, Dmitry M; Shabad, Anatoly E
2015-01-01
We consider a simple nonlinear (quartic in the fields) gauge-invariant modification of classical electrodynamics, to show that it possesses a regularizing ability sufficient to make the field energy of a point charge finite. The model is exactly solved in the class of static central-symmetric electric fields. Collation with quantum electrodynamics (QED) results in the total field energy of a point elementary charge about twice the electron mass. The proof of the finiteness of the field energy is extended to include any polynomial selfinteraction, thereby the one that stems from the truncated expansion of the Euler–Heisenberg local Lagrangian in QED in powers of the field strength. (paper)
Quantum theory of relativistic charged particles in external fields
International Nuclear Information System (INIS)
Ruijsenaars, S.N.M.
1976-01-01
A study was made on external field theories in which the quantized field corresponds to relativistic elementary particles with non-zero rest mass. These particles are assumed to be charged, thus they have distinct antiparticles. The thesis consists of two parts. The first tries to accommodate the general features of theories of relativistic charged particles in external fields. Spin and dynamics in particular are not specified. In the second part, the results are applied to charged spin-1/2 and spin-0 particles, the dynamics of which are given by the Dirac resp. Klein-Gordon equation. The greater emphasis is on external fields which are rapidly decreasing, infinitely differentiable functions of space-time, but also considers time-independent fields. External fields, other than electromagnetic fields are also considered, e.g. scalar fields
Nonuniform charging effects on ion drag force in drifting dusty plasmas
International Nuclear Information System (INIS)
Chang, Dong-Man; Chang, Won-Seok; Jung, Young-Dae
2006-01-01
The nonuniform polarization charging effects on the ion drag force are investigated in drifting dusty plasmas. The ion drag force due to the ion-dust grain interaction is obtained as a function of the dust charge, ion charge, plasma temperature, Mach number, Debye length, and collision energy. The result shows that the nonuniform charging effects enhance the momentum transfer cross section as well as the ion drag force. It is found that the momentum transfer cross section and the ion drag force including nonuniform polarization charging effects increase with increasing the Mach number and also the ion drag force increases with increasing the temperature. In addition, it is found that the ion drag force is slightly decreasing with an increase of the Debye length
Cooling and focusing of a relativistic charged particle beam in crossed laser field
International Nuclear Information System (INIS)
Li Fuli
1987-01-01
A new method to focus a relativistic charged particle beam is suggested and studied. This idea is based on the use of the ponderomotive force which arises when a periodic electromagnetic field is created, as in the case of two crossed laser beams. (author)
Building machine learning force fields for nanoclusters
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.
Ruffini, R.
2004-07-01
Recent developments in obtaining a detailed model for gamma-ray bursts have shown the need for a deeper understanding of phenomena described by solutions of the Einstein-Maxwell equations, reviving interest in the behavior of charges close to a black hole. In particular a drastic difference has been found between the lines of force of a charged test particle in the fields of Schwarzschild and Reissner-Nordström black holes. This difference characterizes a general relativistic effect for the electric field of a charged test particle around a (charged) Reissner-Nordström black hole similar to the “Meissner effect” for a magnetic field around a superconductor. These new results are related to earlier work by Fermi and Hanni-Ruffini-Wheeler.
Motions in the relativistic fields of a charged dust
International Nuclear Information System (INIS)
Fonseca Teixeira, A.F. da.
1980-04-01
The general relativistic motion of arbitrarily charged test particles is investigated, in the spherically symmetric fields of a charged, static, incoherent matter with T 0 0 = const. The condition for existence of stable circular orbits is established, inside and outside the diffused source. The null geodesics are also investigated, as a limiting case. (Author) [pt
Charge symmetry breaking nuclear forces and the properties of nuclear matter
International Nuclear Information System (INIS)
Haensel, P.
1977-01-01
The charge symmetry breaking (CSB) component of the nuclear forces yields the charge asymmetric term Esub(a)(N-Z)/A in the nuclear binding energy of nuclear matter. Calculation performed with several models of the CSB nuclear forces, and accounting for the strong short-range two-body correlations, gives Esub(a) approximately -0.2 MeV at the normal nuclear density. The charge asymmetry of the effective nucleon-nucleon interaction is determined primarily by the CSB nuclear forces at the neutron excess, observed in finite nuclei. The exclusion principle and dispersion (self-consistency) effects of the nuclear medium decrease this charge asymmetry. (author)
Emittance growth due to static and radiative space charge forces in an electron bunch compressor
Talman, Richard; Malitsky, Nikolay; Stulle, Frank
2009-01-01
-21, MOCOS05, available at http://www.JACoW.org], a code with similar capabilities. For this comparison an appropriately new, 50 MeV, “standard chicane” is introduced. Unlike CSRTrack (which neglects vertical forces) the present simulation shows substantial growth of vertical emittance. But “turning off” vertical forces in the UAL code (to match the CSRTrack treatment) brings the two codes into excellent agreement. (iii) Results are also obtained for 5 GeV electrons passing through a previously introduced “standard chicane” [Coherent Synchrotron Radiation, CSR Workshop, Berlin 2002, http://www.desy.de/csr] [of the sort needed for linear colliders and free electron lasers (FEL’s) currently under design or construction]. Relatively little emittance growth is predicted for typical bunch parameters at such high electron energy. Results are obtained for both round beams and ribbon beams (like those actually needed in practice). Little or no excess emittance growth is found for ribbon bunches compared to round bunches of the same charge and bunch width. The UAL string space charge formulation (like TraFic4 and CSRTrack) avoids the regularization step (subtracting the free-space space charge force) which is required (to remove divergence) in some methods. Also, by avoiding the need to calculate a retarded-time, four-dimensional field history, the computation time needed for realistic bunch evolution calculations is modest. Some theories of bunch dilution, because they ascribe emittance growth entirely to CSR, break down at low energy. In the present treatment, as well as CSR, all free-space Coulomb and magnetic space charge forces (but not image forces), and also the centrifugal space charge force (CSCF) are included. Charge-dependent beam steering due to CSCF, as observed recently by Beutner et al. [B. Beutner , in Proceedings of FEL Conference, BESSY, Berlin, Germany, 2006, MOPPH009], is also investigated.
Vector electric field measurement via position-modulated Kelvin probe force microscopy
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.
The magnetic field generated by a rotating charged polygon
International Nuclear Information System (INIS)
Wan, Songlin; Chen, Xiangyu; Teng, Baohua; Fu, Hao; Li, Yefeng; Wu, Minghe; Wu, Shaoyi; Balfour, E A
2014-01-01
The magnetic field along the symmetry axis of a regular polygon carrying a uniform electric charge on its edges is calculated systematically when the polygon is rotated about this axis of symmetry. A group of circular current-carrying coils arranged concentrically about the axis of the polygon has been designed to simulate the magnetic field characteristics of the rotating charged polygon. The magnetic field of the simulated coils is measured using the PASCO magnetic field sensor. The results show that the theoretical calculation agrees well with the experimental results. (paper)
A Study of Electrostatic Charge on Insulating Film by Electrostatic Force Microscopy
International Nuclear Information System (INIS)
Kikunaga, K; Toosaka, K; Kamohara, T; Sakai, K; Nonaka, K
2011-01-01
Electrostatic charge properties on polypropylene film have been characterized by atomic force microscopy and electrostatic force microscopy. The measurements have been carried out after the polypropylene film was electrified by contact and separation process in an atmosphere of controlled humidity. The negative and positive charge in concave surface has been observed. The correlation between concave surface and charge position suggests that the electrostatic charges could be caused by localized contact. On the other hand, positive charge on a flat surface has been observed. The absence of a relationship between surface profile and charge position suggests that the electrostatic charge should be caused by discharge during the separation process. The spatial migration of other positive charges through surface roughness has been observed. The results suggest that there could be some electron traps on the surface roughness and some potentials on the polypropylene film.
Space charge and wake field analysis for a high brightness electron source
International Nuclear Information System (INIS)
Parsa, Z.
1991-01-01
We present a brief overview of the formalism used, and some simulation results for transverse and longitudinal motion of a bunch of particles moving through a cavity (e.g., the Brookhaven National Laboratory high brightness photocathode gun), including effects of the accelerating field, space charge forces (e.g., arising from the interaction of the cavity surface and the self field of the bunch). 3 refs., 12 figs
Ghobadi, Mostafa; Yuqian Zhang; Rana, Ankit; Esfahani, Ehsan T; Esfandiari, Leyla
2016-08-01
Nano and micron-scale pore sensors have been widely used for biomolecular sensing application due to its sensitive, label-free and potentially cost-effective criteria. Electrophoretic and electroosmosis are major forces which play significant roles on the sensor's performance. In this work, we have developed a mathematical model based on experimental and simulation results of negatively charged particles passing through a 2μm diameter solid-state borosilicate pore under a constant applied electric field. The mathematical model has estimated the ratio of electroosmosis force to electrophoretic force on particles to be 77.5%.
Discrete space charge affected field emission: Flat and hemisphere emitters
Energy Technology Data Exchange (ETDEWEB)
Jensen, Kevin L., E-mail: kevin.jensen@nrl.navy.mil [Code 6854, Naval Research Laboratory, Washington, DC 20375 (United States); Shiffler, Donald A.; Tang, Wilkin [Air Force Research Laboratory, Kirtland AFB, New Mexico 87117 (United States); Rittersdorf, Ian M. [Code 6770, Naval Research Laboratory, Washington, DC 20375 (United States); Lebowitz, Joel L. [Department of Mathematics and Department of Physics, Rutgers University, Piscataway, New Jersey 08854-8019 (United States); Harris, John R. [U.S. Navy Reserve, New Orleans, Louisiana 70143 (United States); Lau, Y. Y. [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109 (United States); Petillo, John J. [Leidos, Billerica, Massachusetts 01821 (United States); Luginsland, John W. [Physics and Electronics Directorate, AFOSR, Arlington, Virginia 22203 (United States)
2015-05-21
Models of space-charge affected thermal-field emission from protrusions, able to incorporate the effects of both surface roughness and elongated field emitter structures in beam optics codes, are desirable but difficult. The models proposed here treat the meso-scale diode region separate from the micro-scale regions characteristic of the emission sites. The consequences of discrete emission events are given for both one-dimensional (sheets of charge) and three dimensional (rings of charge) models: in the former, results converge to steady state conditions found by theory (e.g., Rokhlenko et al. [J. Appl. Phys. 107, 014904 (2010)]) but show oscillatory structure as they do. Surface roughness or geometric features are handled using a ring of charge model, from which the image charges are found and used to modify the apex field and emitted current. The roughness model is shown to have additional constraints related to the discrete nature of electron charge. The ability of a unit cell model to treat field emitter structures and incorporate surface roughness effects inside a beam optics code is assessed.
3D electric field calculation with surface charge method
International Nuclear Information System (INIS)
Yamada, S.
1992-01-01
This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)
Multipole interactions of charged particles with the electromagnetic field
International Nuclear Information System (INIS)
Burzynski, A.
1982-01-01
The full multipole expansion for the lagrangian and hamiltonian of a system of point charges interacting with the electromagnetic field is studied in detail. Both classical and quantum theory are described for external and dynamical fields separately. One improvement with respect to the known Fiutak's paper is made. (author)
Motion of Charged Particles near Magnetic Field Discontinuities
International Nuclear Information System (INIS)
Dodin, I.Y.; Fisch, N.J.
2000-01-01
The motion of charged particles in slowly changing magnetic fields exhibits adiabatic invariance even in the presence of abrupt magnetic discontinuities. Particles near discontinuities in magnetic fields, what we call ''boundary particles'', are constrained to remain near an arbitrarily fractured boundary even as the particle drifts along the discontinuity. A new adiabatic invariant applies to the motion of these particles
On the Field of a Stationary Charged Spherical Source
Directory of Open Access Journals (Sweden)
Stavroulakis N.
2009-04-01
Full Text Available The equations of gravitation related to the field of a spherical charged source imply the existence of an interdependence between gravitation and electricity [5]. The present paper deals with the joint action of gravitation and electricity in the case of a stationary charged spherical source. Let m and " be respectively the mass and the charge of the source, and let k be the gravitational constant. Then the equations of gravitation need specific discussion according as j " j m p k (source strongly charged. In any case the curvature radius of the sphere bounding the matter possesses a strictly positive greatest lower hound, so that the source is necessarily an extended object. Pointwise sources do not exist. In particular, charged black holes do not exist.
Yang-Mills fields due to an infinite charge cylinder
International Nuclear Information System (INIS)
Campbell, W.B.; Joseph, D.W.; Morgan, T.A.; Nebraska Univ., Lincoln
1981-01-01
The problem of determining time-independent solutions of the classical Yang-Mills equations for infinitely long charge cylinders is studied. A useful expression for the total energy in the field in terms of just the sources is derived. Numerical solutions have been found in the special cases of a small charge cylinder with a magnetic field B that either lies along the axis of symmetry or encircles the axis. It is as if these two solutions were due to currents encircling the axis or parallelling it, respectively. The condition that the solutions behave well at infinity implies an exponential fall off for the fields in the azimuthal B field case and a fall off more rapid than 1/R in the axial B field case, so that in both cases the existence of a B field requires the charge on the axis to be shieled. Consequently, these solutions do not behave at infinity at all like the Maxwell solution for a charge cylinder, and they have a lower energy per unit length. They show that in Yang-Mills theories the source does not determine a unique field. A classical interpretation of this is that the field remembers how the charges were transported during the construction of the cylinder. It also suggests that a quantum mechanical version of this problem would exhibit a spontaneous symmetry breaking to a less symmetric, lower energy vacuum. These solutions exhibit a twofold degeneracy, as the magnetic field may be either left- or right-handed in the azimuthal B field case, or point along the +z or -z axis in the axial B field case. (orig.)
The self-force on a non-minimally coupled static scalar charge outside a Schwarzschild black hole
International Nuclear Information System (INIS)
Cho, Demian H J; Tsokaros, Antonios A; Wiseman, Alan G
2007-01-01
The finite part of the self-force on a static, non-minimally coupled scalar test charge outside a Schwarzschild black hole is zero. This result is determined from the work required to slowly raise or lower the charge through an infinitesimal distance. Unlike similar force calculations for minimally-coupled scalar charges or electric charges, we find that we must account for a flux of field energy that passes through the horizon and changes the mass and area of the black hole when the charge is displaced. This occurs even for an arbitrarily slow displacement of the non-minimally coupled scalar charge. For a positive coupling constant, the area of the hole increases when the charge is lowered and decreases when the charge is raised. The fact that the self-force vanishes for a static, non-minimally coupled scalar charge in Schwarzschild spacetime agrees with a simple prediction of the Quinn-Wald axioms. However, Zel'nikov and Frolov computed a non-vanishing self-force for a non-minimally coupled charge. Our method of calculation closely parallels the derivation of Zel'nikov and Frolov, and we show that their omission of this unusual flux is responsible for their (incorrect) result. When the flux is accounted for, the self-force vanishes. This correction eliminates a potential counter example to the Quinn-Wald axioms. The fact that the area of the black hole changes when the charge is displaced brings up two interesting questions that did not arise in similar calculations for static electric charges and minimally coupled scalar charges. (1) How can we reconcile a decrease in the area of the black hole horizon with the area theorem which concludes that δArea horizon ≥ 0? The key hypothesis of the area theorem is that the stress-energy tensor must satisfy a null-energy condition T αβ l α l β ≥ 0 for any null vector l α . We explicitly show that the stress-energy associated with a non-minimally coupled field does not satisfy this condition, and this violation of
Non-local charges in local quantum field theory
International Nuclear Information System (INIS)
Buchholz, D.; Lopuszanski, J.T.; Rabsztyn, S.
1985-05-01
Non-local charges are studied in the general setting of local quantum field theory. It is shown, that these charges can be represented as polynomials in the incoming respectively outgoing fields with coefficients (kernels) which are subject to specific constraints. For the restricted class of models of a scalar, massive, self interacting particle in four dimensions, a more detailed analysis shows that all non-local charges of the generic type (genus 2) are products of generators of the Poincare group. This analysis, which is based on the macroscopic causality properties of the S-matrix, seems to indicate that less trivial examples of non-local charges can only exist in two dimensions. (orig.)
Charge-state dynamics in electrostatic force spectroscopy
Czech Academy of Sciences Publication Activity Database
Ondráček, Martin; Hapala, Prokop; Jelínek, Pavel
2016-01-01
Roč. 27, č. 27 (2016), 1-13, č. článku 274005. ISSN 0957-4484 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : atomic force microscopy * electron tunneling * redox nanoswitches * electrostatic force spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.440, year: 2016
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.
BRICTEST: a code for charge breeding simulations in RF quadrupolar field
International Nuclear Information System (INIS)
Variale, V.; Claudione, M.
2005-01-01
In the framework of the SPES project (Study for Production of Exotic Species), funded by Istituto Nazionale Fisica Nucleare (INFN) at the Laboratori Nazionali Legnaro (LNL) (Padua) for Radioactive Ion Beam (RIB) production, an R and D experiment of a charge breeder device, called BRIC (BReeding Ion Charge), is in progress at LNL. BRIC is an Electron Beam Ion Source (EBIS) type ion charge state breeder in which a radio frequency (RF) quadrupolar field has been superimposed in the trapped ion region to introduce a selective containment with the aim of increasing the wanted ion trapping efficiency. A code that studies the motion and the ion charge state evolution in the trap region of the BRIC device has been recently developed in the Bari INFN section. That code has the aim of showing if, in the presence of an axial magnetic field and electron beam space charge force, the RF quadrupole field can still give a selective ion containment in the EBIS trap region. The code, furthermore, should allow choosing the RF quadrupole parameters to optimize the ion charge containment efficiency. In this paper the main feature of the code, named BRICTEST, and the simulation test will be presented and shortly discussed
Out-of-equilibrium quantum fields with conserved charge
International Nuclear Information System (INIS)
Bedingham, D.J.
2004-01-01
We study the out-of-equilibrium evolution of an O(2)-invariant scalar field in which a conserved charge is stored. We apply a loop expansion of the 2-particle irreducible effective action to 3-loop order. Equations of motion are derived which conserve both total charge and total energy yet allow for the effects of scattering whereby charge and energy can transfer between modes. Working in 1+1 dimensions we solve the equations of motion numerically for a system knocked out of equilibrium by a sudden temperature quench. We examine the initial stages of the charge and energy redistribution. This provides a basis from which we can understand the formation of Bose-Einstein condensates from first principles
Semi-classical derivation of charge-quantization through charge-field self-interaction
International Nuclear Information System (INIS)
Kosok, M.; Madhyastha, V.L.
1990-01-01
A semi-classical synthesis of classical mechanics, wave mechanics, and special relativity yields a unique nonlinear energy-wave structure of relations (velocity triad uv = c 2 ) fundamental to modern physics. Through the above vehicle, using Maxwell's equations, charge quantization and the fine structure constant are derived. It is shown that the numerical value of the nonlinear charge-field self-interaction range for the electron is of the order of 10 -13 m, which is greater than the classical electron radius but less than the Compton wavelength of the electron. Finally, it is suggested that the structure of the electron-in-space is expressed by a self-extending nonlinear ''fractal geometry'' based on derived numerical values obtained from our model, thus opening this presentation of charge-field structure to experimental testing for possible verification
Charged Particle Diffusion in Isotropic Random Magnetic Fields
Energy Technology Data Exchange (ETDEWEB)
Subedi, P.; Matthaeus, W. H.; Chuychai, P.; Parashar, T. N.; Chhiber, R. [Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States); Sonsrettee, W. [Faculty of Engineering and Technology, Panyapiwat Institute of Management, Nonthaburi 11120 (Thailand); Blasi, P. [INAF/Osservatorio Astrofisico di Arcetri, Largo E. Fermi, 5—I-50125 Firenze (Italy); Ruffolo, D. [Department of Physics, Faculty of Science, Mahidol University, Bangkok 10400 (Thailand); Montgomery, D. [Department of Physics and Astronomy, Dartmouth College, Hanover, NH 03755 (United States); Dmitruk, P. [Departamento de Física Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires Ciudad Universitaria, 1428 Buenos Aires (Argentina); Wan, M. [Department of Mechanics and Aerospace Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China)
2017-03-10
The investigation of the diffusive transport of charged particles in a turbulent magnetic field remains a subject of considerable interest. Research has most frequently concentrated on determining the diffusion coefficient in the presence of a mean magnetic field. Here we consider the diffusion of charged particles in fully three-dimensional isotropic turbulent magnetic fields with no mean field, which may be pertinent to many astrophysical situations. We identify different ranges of particle energy depending upon the ratio of Larmor radius to the characteristic outer length scale of turbulence. Two different theoretical models are proposed to calculate the diffusion coefficient, each applicable to a distinct range of particle energies. The theoretical results are compared to those from computer simulations, showing good agreement.
A transferable force field for CdS-CdSe-PbS-PbSe solid systems
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.
A charged black hole in a uniform magnetic field
International Nuclear Information System (INIS)
Krori, K.D.; Chaudhury, S.; Dowerah, S.
1983-01-01
We present here an investigation of the event horizon of a charged black hole embedded in a uniform magnetic field studying the Gaussian curvature. It is shown that the Gauss-Bonnet theorem holds for this magnetized black hole and for a magnetized Kerr black hole
Field equipotentials of a fast-moving charge in medium
International Nuclear Information System (INIS)
Strel'tsov, V.N.
1994-01-01
The Lienard-Wiechert field equipotentials of an uniformly moving charge in medium are presented. It is stressed that the obtained curves describe in fact the angular dependence if formation ways of the radiation. In particular, the Cherenkov radiation corresponds to the infinite formation way. 7 refs.; 1 fig. (author)
Charge transport in disordered organic field-effect transistors
Tanase, Cristina; Blom, Paul W.M.; Meijer, Eduard J.; Leeuw, Dago M. de; Jabbour, GE; Carter, SA; Kido, J; Lee, ST; Sariciftci, NS
2002-01-01
The transport properties of poly(2,5-thienylene vinylene) (PTV) field-effect transistors (FET) have been investigated as a function of temperature under controlled atmosphere. In a disordered semiconductor as PTV the charge carrier mobility, dominated by hopping between localized states, is
Ambipolar charge transport in organic field-effect transistors
Smits, E.C.P.; Anthopoulos, T.D.; Setayesh, S.; Veenendaal, van E.; Coehoorn, R.; Blom, P.W.M.; Boer, de B.; Leeuw, de D.M.
2006-01-01
A model describing charge transport in disordered ambipolar organic field-effect transistors is presented. The basis of this model is the variable-range hopping in an exponential density of states developed for disordered unipolar organic transistors. We show that the model can be used to calculate
Absorption of massive scalar field by a charged black hole
Energy Technology Data Exchange (ETDEWEB)
Nakamura, T [Kyoto Univ. (Japan). Dept. of Physics; Sato, H [Kyoto Univ. (Japan). Research Inst. for Fundamental Physics
1976-04-12
Absorption and reflection of charged, massive scalar field by the Reisner-Nordstrom black hole are investigated through a numerical computation. The absorption is suppressed when (Schwarzschild radius)<(Compton wave length) and the amplification of the wave occurs when the level crossing condition is satisfied.
Understrength Air Force Officer Career Fields. A Force Management Approach
2005-01-01
LtCol John Crown (DPSA). In addition, we had very helpful interviews with Mr. Vaughan Blackstone (DPAPP) and Mr. Dennis Miller (DPPAO). Also at...problems in managing personnel assignments. First, there is a high " tax " for special-duty jobs that requires them to place personnel officers into...targeted year-groups populated above the ideal force- structure line (called TOPLINE), in the run up to the RIF of 1992, the desire to avoid or
Charged string solutions with dilaton and modulus fields
Cvetic, M
1994-01-01
We find charged, abelian, spherically symmetric solutions (in flat space-time) corresponding to the effective action of $D=4$ heterotic string theory with scale-dependent dilaton $\\p$ and modulus $\\vp$ fields. We take into account perturbative (genus-one), moduli-dependent `threshold' corrections to the coupling function $f(\\p,\\vp)$ in the gauge field kinetic term $f(\\p,\\vp) F^2_{\\m\
Phase space imaging of a beam of charged particles by frictional forces
International Nuclear Information System (INIS)
Daniel, H.
1977-01-01
In the case of frictional forces, defined by always acting opposite to the particle motion, Liouville's theorem does not apply. The effect of such forces on a beam of charged particles is calculated in closed form. Emphasis is given to the phase space imaging by a moderator. Conditions for an increase in phase space density are discussed. (Auth.)
Electric field confinement effect on charge transport in organic field-effect transistors
Li, X.; Kadashchuk, A.; Fishchuk, I.I.; Smaal, W.T.T.; Gelinck, G.H.; Broer, D.J.; Genoe, J.; Heremans, P.; Bässler, H.
2012-01-01
While it is known that the charge-carrier mobility in organic semiconductors is only weakly dependent on the electric field at low fields, the experimental mobility in organic field-effect transistors using silylethynyl-substituted pentacene is found to be surprisingly field dependent at low
Modelling of charged satellite motion in Earth's gravitational and magnetic fields
Abd El-Bar, S. E.; Abd El-Salam, F. A.
2018-05-01
In this work Lagrange's planetary equations for a charged satellite subjected to the Earth's gravitational and magnetic force fields are solved. The Earth's gravity, and magnetic and electric force components are obtained and expressed in terms of orbital elements. The variational equations of orbit with the considered model in Keplerian elements are derived. The solution of the problem in a fully analytical way is obtained. The temporal rate of changes of the orbital elements of the spacecraft are integrated via Lagrange's planetary equations and integrals of the normalized Keplerian motion obtained by Ahmed (Astron. J. 107(5):1900, 1994).
ELECTROSTATIC FORCES IN WIND-POLLINATION: PART 1: MEASUREMENT OF THE ELECTROSTATIC CHARGE ON POLLEN
Under fair weather conditions, a weak electric field exists between negative charge induced on the surface of plants and positive charge in the air. This field is magnified around points (e.g. stigmas) and can reach values up to 3x106 V m-1. If wind-disperse...
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
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
Strong field gravitational lensing by a charged Galileon black hole
Energy Technology Data Exchange (ETDEWEB)
Zhao, Shan-Shan; Xie, Yi, E-mail: clefairy035@163.com, E-mail: yixie@nju.edu.cn [School of Astronomy and Space Science, Nanjing University, Nanjing 210093 (China)
2016-07-01
Strong field gravitational lensings are dramatically disparate from those in the weak field by representing relativistic images due to light winds one to infinity loops around a lens before escaping. We study such a lensing caused by a charged Galileon black hole, which is expected to have possibility to evade no-hair theorem. We calculate the angular separations and time delays between different relativistic images of the charged Galileon black hole. All these observables can potentially be used to discriminate a charged Galileon black hole from others. We estimate the magnitudes of these observables for the closest supermassive black hole Sgr A*. The strong field lensing observables of the charged Galileon black hole can be close to those of a tidal Reissner-Nordström black hole or those of a Reissner-Nordström black hole. It will be helpful to distinguish these black holes if we can separate the outermost relativistic images and determine their angular separation, brightness difference and time delay, although it requires techniques beyond the current limit.
Charge-field formulation of quantum electrodynamics (QEMED)
International Nuclear Information System (INIS)
Leiter, D.
1980-01-01
By expressing classical electron theory in terms of 'charge-field' functional structures, it is shown that a finite formulation of the classical electrodynamics of point charges emerges in a simple and elegant fashion. This is used to construct a 'charge-field' quantum electrodynamic theory. It is found that interacting photon states are generated as a secondary manifestation of electron-positron quantization, and do not require the usual 'free' canonical quantization scheme. The possibility is discussed that this approach may lead to a better formulation of quantum electrodynamics in the Heisenberg picture and suggests a crucial experimental test to distinguish this new 'charge-field' quantum electrodynamics 'QEMED' from the standard QED formulation. Specifically QEMED predicts that the 'Einstein principle of separability' should be found to be valid for correlated photon polarization measurements, in which the polarizers are changed more rapidly than a characteristic photon travel time. Such an experiment (Aspect 1976) can distinguish between QEMED and QED in a complete and clear-cut fashion. (U.K.)
Riegler, Werner
2016-11-07
In this report we discuss static and time dependent electric fields in detector geometries with an arbitrary number of parallel layers of a given permittivity and weak conductivity. We derive the Green's functions i.e. the field of a point charge, as well as the weighting fields for readout pads and readout strips in these geometries. The effect of 'bulk' resistivity on electric fields and signals is investigated. The spreading of charge on thin resistive layers is also discussed in detail, and the conditions for allowing the effect to be described by the diffusion equation is discussed. We apply the results to derive fields and induced signals in Resistive Plate Chambers, Micromega detectors including resistive layers for charge spreading and discharge protection as well as detectors using resistive charge division readout like the MicroCAT detector. We also discuss in detail how resistive layers affect signal shapes and increase crosstalk between readout electrodes.
International Nuclear Information System (INIS)
Riegler, W.
2016-01-01
In this report we discuss static and time dependent electric fields in detector geometries with an arbitrary number of parallel layers of a given permittivity and weak conductivity. We derive the Green's functions i.e. the field of a point charge, as well as the weighting fields for readout pads and readout strips in these geometries. The effect of 'bulk' resistivity on electric fields and signals is investigated. The spreading of charge on thin resistive layers is also discussed in detail, and the conditions for allowing the effect to be described by the diffusion equation is discussed. We apply the results to derive fields and induced signals in Resistive Plate Chambers, MICROMEGAS detectors including resistive layers for charge spreading and discharge protection as well as detectors using resistive charge division readout like the MicroCAT detector. We also discuss in detail how resistive layers affect signal shapes and increase crosstalk between readout electrodes.
Buchholz, Detlev; Ciolli, Fabio; Ruzzi, Giuseppe; Vasselli, Ezio
2017-02-01
Conditions for the appearance of topological charges are studied in the framework of the universal C*-algebra of the electromagnetic field, which is represented in any theory describing electromagnetism. It is shown that non-trivial topological charges, described by pairs of fields localised in certain topologically non-trivial spacelike separated regions, can appear in regular representations of the algebra only if the fields depend non-linearly on the mollifying test functions. On the other hand, examples of regular vacuum representations with non-trivial topological charges are constructed, where the underlying field still satisfies a weakened form of "spacelike linearity". Such representations also appear in the presence of electric currents. The status of topological charges in theories with several types of electromagnetic fields, which appear in the short distance (scaling) limit of asymptotically free non-abelian gauge theories, is also briefly discussed.
Field of a dipole in charged black-hole electrostatics
International Nuclear Information System (INIS)
Souza, J.A.
1979-01-01
By using the solution of Adler and Das for Maxwell's equations in a Reissner-Nordstroem optimally charged background metric, the field of a static electric dipole is found and then, by a duality rotation, the field of a static magnetic dipole is obtained. A generalization of the concept of electric-dipole moment is proposed for static dipoles in curved manifolds, and the behaviour of the fields both for the dipole very near and very far from the singular surface of the Reissner-Nordstroem geometry is studied. (author)
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%
Electric-field Induced Microdynamics of Charged Rods
Directory of Open Access Journals (Sweden)
Kyongok eKang
2014-12-01
Full Text Available Electric-field induced phase/state transitions are observed in AC electric fields with small amplitudes and low frequencies in suspensions of charged fibrous viruses (fd, which are model systems for highly charged rod-like colloids. Texture- and particle-dynamics in these field-induced states, and on crossing transition lines, are explored by image time-correlation and dynamic light scattering, respectively. At relatively low frequencies, starting from a system within the isotropic-nematic coexistence region, a transition from a nematic to a chiral nematic is observed, as well as a dynamical state where nematic domains melt and reform. These transitions are preliminary due to field-induced dissociation/association of condensed ions. At higher frequencies a uniform state is formed that is stabilized by hydrodynamic interactions through field-induced electro-osmotic flow where the rods align along the field direction. There is a point in the field-amplitude versus frequency plane where various transition lines meet. This point can be identified as a non-equilibrium critical point, in the sense that a length scale and a time scale diverge on approach of that point. The microscopic dynamics exhibits discontinuities on crossing transition lines that were identified independently by means of image and signal correlation spectroscopy.
Methods for studying plasma charge transport across a magnetic field
International Nuclear Information System (INIS)
Popovich, A.S.
1978-01-01
A comparative analysis of experimental methods for the diffusion transfer of plasma charged particles accross the magnetic field at the study of its confinement effectiveness, instability effect is carried out. Considered are the methods based on the analysis of particle balance in the charge and possibilities of diffusion coefficient determination according to measuring parameters of density gradient and particle flow on the wall, rate of plasma decay after switching off ionization source radial profile of plasma density outside the active region of stationary charge. Much attension is payed to the research methods of diffusion transfer, connected with the study of propagation of periodic and aperiodic density perturbation in a plasma. Analysed is the Golubev and Granovsky method of diffusion waves and its different modifications, phase analysis method of ''test charges'' movement, as well as different modifications of correlation methods. Considered are physical preconditions of the latter and criticized is unilateral interpretation of correlation measurings, carried out in a number of works. The analysis of study possibilities of independent (non-ambipolar) diffusion of electrons and ions in a plasma in the magnetic field is executed
Fractional dynamics of charged particles in magnetic fields
Coronel-Escamilla, A.; Gómez-Aguilar, J. F.; Alvarado-Méndez, E.; Guerrero-Ramírez, G. V.; Escobar-Jiménez, R. F.
2016-02-01
In many physical applications the electrons play a relevant role. For example, when a beam of electrons accelerated to relativistic velocities is used as an active medium to generate Free Electron Lasers (FEL), the electrons are bound to atoms, but move freely in a magnetic field. The relaxation time, longitudinal effects and transverse variations of the optical field are parameters that play an important role in the efficiency of this laser. The electron dynamics in a magnetic field is a means of radiation source for coupling to the electric field. The transverse motion of the electrons leads to either gain or loss energy from or to the field, depending on the position of the particle regarding the phase of the external radiation field. Due to the importance to know with great certainty the displacement of charged particles in a magnetic field, in this work we study the fractional dynamics of charged particles in magnetic fields. Newton’s second law is considered and the order of the fractional differential equation is (0;1]. Based on the Grünwald-Letnikov (GL) definition, the discretization of fractional differential equations is reported to get numerical simulations. Comparison between the numerical solutions obtained on Euler’s numerical method for the classical case and the GL definition in the fractional approach proves the good performance of the numerical scheme applied. Three application examples are shown: constant magnetic field, ramp magnetic field and harmonic magnetic field. In the first example the results obtained show bistability. Dissipative effects are observed in the system and the standard dynamic is recovered when the order of the fractional derivative is 1.
Drift of nonequilibrium charge carriers in GaAs-crystals with traps in ultrasonic fields
International Nuclear Information System (INIS)
Zaveryukhina, N.N.; Zaveryukhin, B.N.; Zaveryukhina, E.B.
2007-01-01
Full text: The drift of nonequilibrium charge carriers in a semiconductor is one of the basic processes determining the efficiency of semiconductor photodetectors. Gallium arsenide possesses certain advantages to other semiconductors in this respect, which allow GaAs-photodetectors to be obtained which possess the maximum efficiency in comparison with all other systems. The purpose of this study was to deepen and expand our knowledge about the acoustic-drift processes in GaAs- crystals. As is known, the drift of nonequilibrium charge carriers in a semiconductor is determined either by external electric fields and/or by internal (built-in) electrostatic fields related to an impurity concentration gradient in the semiconductor. Gallium arsenide is a piezoelectric semiconductor with a structure possessing no center of symmetry. An electric field applied to such a crystal produces deformation of the crystal, and vice versa, any deformation of the crystal leads to the appearance of an induced electric field. Therefore, investigation of the effect of deformation on the drift of nonequilibrium charge carriers is a very important task. One of the possible straining factors is ultrasonic wave. Interaction of the charge carriers with ultrasonic waves in piezo-semiconductors is mediated by piezo exertion. Straining a semiconductor by an ultrasonic wave field gives rise to a force acting upon the charge carriers, which is proportional to the wave vector and the piezoelectric constant of the crystal. The physics of interaction between an ultrasonic wave and nonequilibrium charge carriers in GaAs, as well as in non-polar semiconductors (Si, Ge), consists in the energy and momentum exchange between the wave and the carriers. Besides the ultrasonic waves interact with the traps of carriers and devastate them. These both acoustic effects lead to rise of amplitude of signal of GaAs-photodetectors. (authors)
Energy Technology Data Exchange (ETDEWEB)
Rudolph, E [Max-Planck-Institut fuer Physik und Astrophysik, Muenchen (F.R. Germany)
1975-01-01
As a model for gravitational radiation damping of a planet the electromagnetic radiation damping of an extended charged body moving in an external gravitational field is calculated in harmonic coordinates using a weak field, slowing-motion approximation. Special attention is paid to the case where this gravitational field is a weak Schwarzschild field. Using Green's function methods for this purpose it is shown that in a slow-motion approximation there is a strange connection between the tail part and the sharp part: radiation reaction terms of the tail part can cancel corresponding terms of the sharp part. Due to this cancelling mechanism the lowest order electromagnetic radiation damping force in an external gravitational field in harmonic coordinates remains the flat space Abraham Lorentz force. It is demonstrated in this simplified model that a naive slow-motion approximation may easily lead to divergent higher order terms. It is shown that this difficulty does not arise up to the considered order.
Emittance growth due to static and radiative space charge forces in an electron bunch compressor
Directory of Open Access Journals (Sweden)
Richard Talman
2009-01-01
2004 FEL Conference, pp. 18–21, MOCOS05, available at http://www.JACoW.org], a code with similar capabilities. For this comparison an appropriately new, 50 MeV, “standard chicane” is introduced. Unlike CSRTrack (which neglects vertical forces the present simulation shows substantial growth of vertical emittance. But “turning off” vertical forces in the UAL code (to match the CSRTrack treatment brings the two codes into excellent agreement. (iii Results are also obtained for 5 GeV electrons passing through a previously introduced “standard chicane” [Coherent Synchrotron Radiation, CSR Workshop, Berlin 2002, http://www.desy.de/csr] [of the sort needed for linear colliders and free electron lasers (FEL’s currently under design or construction]. Relatively little emittance growth is predicted for typical bunch parameters at such high electron energy. Results are obtained for both round beams and ribbon beams (like those actually needed in practice. Little or no excess emittance growth is found for ribbon bunches compared to round bunches of the same charge and bunch width. The UAL string space charge formulation (like TraFic4 and CSRTrack avoids the regularization step (subtracting the free-space space charge force which is required (to remove divergence in some methods. Also, by avoiding the need to calculate a retarded-time, four-dimensional field history, the computation time needed for realistic bunch evolution calculations is modest. Some theories of bunch dilution, because they ascribe emittance growth entirely to CSR, break down at low energy. In the present treatment, as well as CSR, all free-space Coulomb and magnetic space charge forces (but not image forces, and also the centrifugal space charge force (CSCF are included. Charge-dependent beam steering due to CSCF, as observed recently by Beutner et al. [B. Beutner et al., in Proceedings of FEL Conference, BESSY, Berlin, Germany, 2006, MOPPH009], is also investigated.
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.
Regularization of the quantum field theory of charges and monopoles
International Nuclear Information System (INIS)
Panagiotakopoulos, C.
1981-09-01
A gauge invariant regularization procedure for quantum field theories of electric and magnetic charges based on Zwanziger's local formulation is proposed. The bare regularized full Green's functions of gauge invariant operators are shown to be Lorentz invariant. This would have as a consequence the Lorentz invariance of the finite Green's functions that might result after any reasonable subtraction if such a subtraction can be found. (author)
Switched capacitor charge pump used for low-distortion imaging in atomic force microscope.
Zhang, Jie; Zhang, Lian Sheng; Feng, Zhi Hua
2015-01-01
The switched capacitor charge pump (SCCP) is an effective method of linearizing charges on piezoelectric actuators and therefore constitute a significant approach to nano-positioning. In this work, it was for the first time implemented in an atomic force microscope for low-distortion imaging. Experimental results showed that the image quality was improved evidently under the SCCP drive compared with that under traditional linear voltage drive. © Wiley Periodicals, Inc.
Effect of the space-charge force on tracking at low energy
International Nuclear Information System (INIS)
Furman, M.A.
1987-01-01
The authors present tracking results for the SSC's Low Energy Booster at injection energy, including the effect of the space-charge force. The bunches are assumed to be gaussian with elliptical cross-section. Magnet errors and sextupoles are not included, but an RF cavity is. The authors compare the phase space with and without synchrotron oscillations, with and without space-charge. The effective emittance is not significantly altered. They also present results on tune shifts with amplitude
A magnetic field cloak for charged particle beams
Capobianco-Hogan, K. G.; Cervantes, R.; Deshpande, A.; Feege, N.; Krahulik, T.; LaBounty, J.; Sekelsky, R.; Adhyatman, A.; Arrowsmith-Kron, G.; Coe, B.; Dehmelt, K.; Hemmick, T. K.; Jeffas, S.; LaByer, T.; Mahmud, S.; Oliveira, A.; Quadri, A.; Sharma, K.; Tishelman-Charny, A.
2018-01-01
Shielding charged particle beams from transverse magnetic fields is a common challenge for particle accelerators and experiments. We demonstrate that a magnetic field cloak is a viable solution. It allows for the use of dipole magnets in the forward regions of experiments at an Electron Ion Collider (EIC) and other facilities without interfering with the incoming beams. The dipoles can improve the momentum measurements of charged final state particles at angles close to the beam line and therefore increase the physics reach of these experiments. In contrast to other magnetic shielding options (such as active coils), a cloak requires no external powering. We discuss the design parameters, fabrication, and limitations of a magnetic field cloak and demonstrate that cylinders made from 45 layers of YBCO high-temperature superconductor, combined with a ferromagnetic shell made from epoxy and stainless steel powder, shield more than 99% of a transverse magnetic field of up to 0.45 T (95% shielding at 0.5 T) at liquid nitrogen temperature. The ferromagnetic shell reduces field distortions caused by the superconductor alone by 90% at 0.45 T.
Preface: Special Topic: From Quantum Mechanics to Force Fields
Piquemal, Jean-Philip; Jordan, Kenneth D.
2017-10-01
This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.
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.
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.
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.
Shaikh, Uzma Abdul Sattar
The present study assessed the benefits of a multisensory intervention on the conceptual understanding of electric field for distributed charges in engineering and technology undergraduate students. A novel visuohaptic intervention was proposed, which focused on exploring the forces around the different electric field configurations for distributed charges namely point, infinitely long line and uniformly charged ring. The before and after effects of the visuohaptic intervention are compared, wherein the intervention includes instructional scaffolding. Three single-group studies were conducted to investigate the effect among three different populations: (a) Undergraduate engineering students, (b) Undergraduate technology students and (c) Undergraduate engineering technology students from a different demographic setting. The findings from the three studies suggests that the haptic modality intervention provides beneficial effects by allowing students to improve their conceptual understanding of electric field for distributed charges, although students from groups (b) and (c) showed a statistically significant increase in the conceptual understanding. The findings also indicate a positive learning perception among all the three groups.
Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.
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.
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
The electric field of a uniformly charged cubic shell
McCreery, Kaitlin; Greenside, Henry
2018-01-01
As an integrative and insightful example for undergraduates learning about electrostatics, we discuss how to use symmetry, Coulomb's law, superposition, Gauss's law, and visualization to understand the electric field E (x ,y ,z ) produced by a uniformly charged cubic shell. We first discuss how to deduce qualitatively, using freshman-level physics, the perhaps surprising fact that the interior electric field is nonzero and has a complex structure, pointing inwards from the middle of each face of the shell and pointing outwards towards each edge and corner. We then discuss how to understand the quantitative features of the electric field by plotting an analytical expression for E along symmetry lines and on symmetry surfaces of the shell.
Diffusion of charged particles in a stochastic magnetic field
International Nuclear Information System (INIS)
Balescu, R.; Misguich, J.H.; Nakach, R.
1992-07-01
The diffusive motion of charged particles in a stochastic magnetic field is investigated systematically in a model in which the statistics of both the collisions and the magnetic field are described by coloured noises characterized, respectively, by a finite correlation time and finite correlation lengths. An analytic solution is obtained for the basic nonlinear differential equation of the model..It describes asymptotically a pure diffusion process, in which the mean square displacement in the perpendicular direction, Γ(t), grows proportionally to time (after a sufficiently long time). The corresponding diffusion coefficient scales like the fourth power of the magnetic fluctuation intensity. The values obtained are in very good agreement with experimental data in reverse-field pinch experiments. The present result contradicts earlier results predicting subdiffusive behaviour: Γ(t) ∼ t 1/2 or Γ(t) ∼ t 1/4 . The relation of these results to ours is discussed in detail
Approximate photochemical dynamics of azobenzene with reactive force fields
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).
Effect of three-body forces on the phase behavior of charged colloids
International Nuclear Information System (INIS)
Wu, J. Z.; Bratko, D.; Blanch, H. W.; Prausnitz, J. M.
2000-01-01
Statistical-thermodynamic theory for predicting the phase behavior of a colloidal solution requires the pair interaction potential between colloidal particles in solution. In practice, it is necessary to assume pairwise additivity for the potential of mean force between colloidal particles, but little is known concerning the validity of this assumption. This paper concerns interaction between small charged colloids, such as surfactant micelles or globular proteins, in electrolyte solutions and the multibody effect on phase behavior. Monte Carlo simulations for isolated colloidal triplets in equilateral configurations show that, while the three-body force is repulsive when the three particles are near contact, it becomes short-ranged attractive at further separations, contrary to a previous study where the triplet force is attractive at all separations. The three-body force arises mainly from hard-sphere collisions between colloids and small ions; it is most significant in solutions of monovalent salt at low concentration where charged colloids experience strong electrostatic interactions. To illustrate the effect of three-body forces on the phase behavior of charged colloids, we calculated the densities of coexisting phases using van der Waals-type theories for colloidal solutions and for crystals. For the conditions investigated in this work, even though the magnitude of the three-body force may be as large as 10% of the total force at small separations, three-body forces do not have a major effect on the densities of binary coexisting phases. However, coexisting densities calculated using Derjaguin-Landau-Verwey-Overbeek theory are much different from those calculated using our simulated potential of mean force. (c) 2000 American Institute of Physics
The interoperability force in the ERP field
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.
Strong-field relativistic processes in highly charged ions
Energy Technology Data Exchange (ETDEWEB)
Postavaru, Octavian
2010-12-08
In this thesis we investigate strong-field relativistic processes in highly charged ions. In the first part, we study resonance fluorescence of laser-driven highly charged ions in the relativistic regime by solving the time-dependent master equation in a multi-level model. Our ab initio approach based on the Dirac equation allows for investigating highly relativistic ions, and, consequently, provides a sensitive means to test correlated relativistic dynamics, bound-state quantum electrodynamic phenomena and nuclear effects by applying coherent light with x-ray frequencies. Atomic dipole or multipole moments may be determined to unprecedented accuracy by measuring the interference-narrowed fluorescence spectrum. Furthermore, we investigate the level structure of heavy hydrogenlike ions in laser beams. Interaction with the light field leads to dynamic shifts of the electronic energy levels, which is relevant for spectroscopic experiments. We apply a fully relativistic description of the electronic states by means of the Dirac equation. Our formalism goes beyond the dipole approximation and takes into account non-dipole effects of retardation and interaction with the magnetic field components of the laser beam. We predicted cross sections for the inter-shell trielectronic recombination (TR) and quadruelectronic recombination processes which have been experimentally confirmed in electron beam ion trap measurements, mainly for C-like ions, of Ar, Fe and Kr. For Kr{sup 30}+, inter-shell TR contributions of nearly 6% to the total resonant photorecombination rate were found. (orig.)
Irradiation of graphene field effect transistors with highly charged ions
Energy Technology Data Exchange (ETDEWEB)
Ernst, P.; Kozubek, R.; Madauß, L.; Sonntag, J.; Lorke, A.; Schleberger, M., E-mail: marika.schleberger@uni-due.de
2016-09-01
In this work, graphene field-effect transistors are used to detect defects due to irradiation with slow, highly charged ions. In order to avoid contamination effects, a dedicated ultra-high vacuum set up has been designed and installed for the in situ cleaning and electrical characterization of graphene field-effect transistors during irradiation. To investigate the electrical and structural modifications of irradiated graphene field-effect transistors, their transfer characteristics as well as the corresponding Raman spectra are analyzed as a function of ion fluence for two different charge states. The irradiation experiments show a decreasing mobility with increasing fluences. The mobility reduction scales with the potential energy of the ions. In comparison to Raman spectroscopy, the transport properties of graphene show an extremely high sensitivity with respect to ion irradiation: a significant drop of the mobility is observed already at fluences below 15 ions/μm{sup 2}, which is more than one order of magnitude lower than what is required for Raman spectroscopy.
The search for charged-lepton specific forces and the PEGASYS facility
International Nuclear Information System (INIS)
Perl, M.L.
1989-02-01
This paper discusses the electroproduction of lepton pairs as a method of searching for a charged-lepton specific force, and as a general method of searching for deviations from conventional quantum electrodynamics. The use of the PEGASYS facility for these purposes is briefly described. Search possibilities in other energy ranges are noted. 22 refs., 11 figs
Probing surface charge potentials of clay basal planes and edges by direct force measurements.
Zhao, Hongying; Bhattacharjee, Subir; Chow, Ross; Wallace, Dean; Masliyah, Jacob H; Xu, Zhenghe
2008-11-18
The dispersion and gelation of clay suspensions have major impact on a number of industries, such as ceramic and composite materials processing, paper making, cement production, and consumer product formulation. To fundamentally understand controlling mechanisms of clay dispersion and gelation, it is necessary to study anisotropic surface charge properties and colloidal interactions of clay particles. In this study, a colloidal probe technique was employed to study the interaction forces between a silica probe and clay basal plane/edge surfaces. A muscovite mica was used as a representative of 2:1 phyllosilicate clay minerals. The muscovite basal plane was prepared by cleavage, while the edge surface was obtained by a microtome cutting technique. Direct force measurements demonstrated the anisotropic surface charge properties of the basal plane and edge surface. For the basal plane, the long-range forces were monotonically repulsive within pH 6-10 and the measured forces were pH-independent, thereby confirming that clay basal planes have permanent surface charge from isomorphic substitution of lattice elements. The measured interaction forces were fitted well with the classical DLVO theory. The surface potentials of muscovite basal plane derived from the measured force profiles were in good agreement with those reported in the literature. In the case of edge surfaces, the measured forces were monotonically repulsive at pH 10, decreasing with pH, and changed to be attractive at pH 5.6, strongly suggesting that the charge on the clay edge surfaces is pH-dependent. The measured force profiles could not be reasonably fitted with the classical DLVO theory, even with very small surface potential values, unless the surface roughness was considered. The surface element integration (SEI) method was used to calculate the DLVO forces to account for the surface roughness. The surface potentials of the muscovite edges were derived by fitting the measured force profiles with the
International Nuclear Information System (INIS)
Wu, Yuan-Yan; Wang, Feng-Hua; Tan, Zhi-Jie
2013-01-01
Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo simulations. The pseudo-spring method is employed to calculate the potential of mean force and compared systematically with the inversed-Boltzmann method. An effective attraction is predicted between two like-charged nanoparticles in divalent/trivalent salt solution and such attraction becomes weakened at very high salt concentration. Our analysis reveals that for the system, the configuration of ion-bridging nanoparticles is responsible for the attraction, and the invasion of anions into the inter-nanoparticles region at high salt concentration would induce attraction weakening rather than the charge inversion effect. The present method would be useful for calculating effective interactions during nucleic acid folding.
The Mathematics of Charged Particles interacting with Electromagnetic Fields
DEFF Research Database (Denmark)
Petersen, Kim
In this thesis, we study the mathematics used to describe systems of charged quantum mechanical particles coupled with their classical self-generated electromagnetic field. We prove the existence of a unique local in time solution to the many-body Maxwell-Schrödinger initial value problem expressed...... in Coulomb gauge and we show that the one-body Maxwell-Schrödinger system as well as the related one-body Maxwell-Pauli system both admit travelling wave solutions....
Streaming current magnetic fields in a charged nanopore
Mansouri, Abraham; Taheri, Peyman; Kostiuk, Larry W.
2016-01-01
Magnetic fields induced by currents created in pressure driven flows inside a solid-state charged nanopore were modeled by numerically solving a system of steady state continuum partial differential equations, i.e., Poisson, Nernst-Planck, Ampere and Navier-Stokes equations (PNPANS). This analysis was based on non-dimensional transport governing equations that were scaled using Debye length as the characteristic length scale, and applied to a finite length cylindrical nano-channel. The comparison of numerical and analytical studies shows an excellent agreement and verified the magnetic fields density both inside and outside the nanopore. The radially non-uniform currents resulted in highly non-uniform magnetic fields within the nanopore that decay as 1/r outside the nanopore. It is worth noting that for either streaming currents or streaming potential cases, the maximum magnetic field occurred inside the pore in the vicinity of nanopore wall, as opposed to a cylindrical conductor that carries a steady electric current where the maximum magnetic fields occur at the perimeter of conductor. Based on these results, it is suggested and envisaged that non-invasive external magnetic fields readouts generated by streaming/ionic currents may be viewed as secondary electronic signatures of biomolecules to complement and enhance current DNA nanopore sequencing techniques. PMID:27833119
Explicit polarization: a quantum mechanical framework for developing next generation force fields.
Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel
2014-09-16
Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples
International Nuclear Information System (INIS)
Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof
2015-01-01
A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities
Conserved charges of minimal massive gravity coupled to scalar field
Setare, M. R.; Adami, H.
2018-02-01
Recently, the theory of topologically massive gravity non-minimally coupled to a scalar field has been proposed, which comes from the Lorentz-Chern-Simons theory (JHEP 06, 113, 2015), a torsion-free theory. We extend this theory by adding an extra term which makes the torsion to be non-zero. We show that the BTZ spacetime is a particular solution to this theory in the case where the scalar field is constant. The quasi-local conserved charge is defined by the concept of the generalized off-shell ADT current. Also a general formula is found for the entropy of the stationary black hole solution in context of the considered theory. The obtained formulas are applied to the BTZ black hole solution in order to obtain the energy, the angular momentum and the entropy of this solution. The central extension term, the central charges and the eigenvalues of the Virasoro algebra generators for the BTZ black hole solution are thus obtained. The energy and the angular momentum of the BTZ black hole using the eigenvalues of the Virasoro algebra generators are calculated. Also, using the Cardy formula, the entropy of the BTZ black hole is found. It is found that the results obtained in two different ways exactly match, just as expected.
Conserved charges of minimal massive gravity coupled to scalar field
International Nuclear Information System (INIS)
Setare, M.R.; Adami, H.
2018-01-01
Recently, the theory of topologically massive gravity non-minimally coupled to a scalar field has been proposed, which comes from the Lorentz-Chern-Simons theory (JHEP 06, 113, 2015), a torsion-free theory. We extend this theory by adding an extra term which makes the torsion to be non-zero. We show that the BTZ spacetime is a particular solution to this theory in the case where the scalar field is constant. The quasi-local conserved charge is defined by the concept of the generalized off-shell ADT current. Also a general formula is found for the entropy of the stationary black hole solution in context of the considered theory. The obtained formulas are applied to the BTZ black hole solution in order to obtain the energy, the angular momentum and the entropy of this solution. The central extension term, the central charges and the eigenvalues of the Virasoro algebra generators for the BTZ black hole solution are thus obtained. The energy and the angular momentum of the BTZ black hole using the eigenvalues of the Virasoro algebra generators are calculated. Also, using the Cardy formula, the entropy of the BTZ black hole is found. It is found that the results obtained in two different ways exactly match, just as expected. (orig.)
Conserved charges of minimal massive gravity coupled to scalar field
Energy Technology Data Exchange (ETDEWEB)
Setare, M.R.; Adami, H. [University of Kurdistan, Department of Science, Sanandaj (Iran, Islamic Republic of)
2018-02-15
Recently, the theory of topologically massive gravity non-minimally coupled to a scalar field has been proposed, which comes from the Lorentz-Chern-Simons theory (JHEP 06, 113, 2015), a torsion-free theory. We extend this theory by adding an extra term which makes the torsion to be non-zero. We show that the BTZ spacetime is a particular solution to this theory in the case where the scalar field is constant. The quasi-local conserved charge is defined by the concept of the generalized off-shell ADT current. Also a general formula is found for the entropy of the stationary black hole solution in context of the considered theory. The obtained formulas are applied to the BTZ black hole solution in order to obtain the energy, the angular momentum and the entropy of this solution. The central extension term, the central charges and the eigenvalues of the Virasoro algebra generators for the BTZ black hole solution are thus obtained. The energy and the angular momentum of the BTZ black hole using the eigenvalues of the Virasoro algebra generators are calculated. Also, using the Cardy formula, the entropy of the BTZ black hole is found. It is found that the results obtained in two different ways exactly match, just as expected. (orig.)
Open and closed loop manipulation of charged microchiplets in an electric field
Energy Technology Data Exchange (ETDEWEB)
Lu, J. P., E-mail: jplu@parc.com; Thompson, J. D.; Whiting, G. L.; Biegelsen, D. K.; Raychaudhuri, S.; Lujan, R.; Veres, J.; Lavery, L. L.; Völkel, A. R.; Chow, E. M. [Palo Alto Research Center, Inc., 3333 Coyote Hill Rd., Palo Alto, California 94304 (United States)
2014-08-04
We demonstrate the ability to orient, position, and transport microchips (“chiplets”) with electric fields. In an open-loop approach, modified four phase traveling wave potential patterns manipulate chiplets in a dielectric solution using dynamic template agitation techniques. Repeatable parallel assembly of chiplets is demonstrated to a positional accuracy of 6.5 μm using electrodes of 200 μm pitch. Chiplets with dipole surface charge patterns are used to show that orientation can be controlled by adding unique charge patterns on the chiplets. Chip path routing is also demonstrated. With a closed-loop control system approach using video feedback, dielectric, and electrophoretic forces are used to achieve positioning accuracy of better than 1 μm with 1 mm pitch driving electrodes. These chip assembly techniques have the potential to enable future printer systems where inputs are electronic chiplets and the output is a functional electronic system.
International Nuclear Information System (INIS)
Belendez, A.; Fernandez, E.; Rodes, J.J.; Fuentes, R.; Pascual, I.
2009-01-01
In a previous short communication [A. Belendez, E. Fernandez, J.J. Rodes, R. Fuentes, I. Pascual, Phys. Lett. A 373 (2009) 735] the nonlinear oscillations of a punctual charge in the electric field of a charged ring were analyzed. Approximate frequency-amplitude relations and periodic solutions were obtained using the harmonic balance method. Now we clarify an important aspect about of this oscillation charge. Taking into account Earnshaw's theorem, this punctual charge cannot be a free charge and so it must be confined, for example, on a finite conducting wire placed along the axis of the ring. Then, the oscillatory system may consist of a punctual charge on a conducting wire placed along the axis of the uniformly charged ring.
Perspective: Ab initio force field methods derived from quantum mechanics
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.
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.
Intrinsic Charge Transport in Organic Field-Effect Transistors
Podzorov, Vitaly
2005-03-01
Organic field-effect transistors (OFETs) are essential components of modern electronics. Despite the rapid progress of organic electronics, understanding of fundamental aspects of the charge transport in organic devices is still lacking. Recently, the OFETs based on highly ordered organic crystals have been fabricated with innovative techniques that preserve the high quality of single-crystal organic surfaces. This technological progress facilitated the study of transport mechanisms in organic semiconductors [1-4]. It has been demonstrated that the intrinsic polaronic transport, not dominated by disorder, with a remarkably high mobility of ``holes'' μ = 20 cm^2/Vs can be achieved in these devices at room temperature [4]. The signatures of the intrinsic polaronic transport are the anisotropy of the carrier mobility and an increase of μ with cooling. These and other aspects of the charge transport in organic single-crystal FETs will be discussed. Co-authors are Etienne Menard, University of Illinois at Urbana Champaign; Valery Kiryukhin, Rutgers University; John Rogers, University of Illinois at Urbana Champaign; Michael Gershenson, Rutgers University. [1] V. Podzorov et al., Appl. Phys. Lett. 82, 1739 (2003); ibid. 83, 3504 (2003). [2] V. C. Sundar et al., Science 303, 1644 (2004). [3] R. W. I. de Boer et al., Phys. Stat. Sol. (a) 201, 1302 (2004). [4] V. Podzorov et al., Phys. Rev. Lett. 93, 086602 (2004).
On charged particle equilibrium violation in external photon fields.
Bouchard, Hugo; Seuntjens, Jan; Palmans, Hugo
2012-03-01
In a recent paper by Bouchard et al. [Med. Phys. 36(10), 4654-4663 (2009)], a theoretical model of quality correction factors for idealistic so-called plan-class specific reference (PCSR) fields was proposed. The reasoning was founded on the definition of PCSR fields made earlier by Alfonso et al. [Med. Phys. 35(11), 5179-5186 (2008)], requiring the beam to achieve charged particle equilibrium (CPE), in a time-averaged sense, in the reference medium. The relation obtained by Bouchard et al. was derived using Fano's theorem (1954) which states that if CPE is established in a given medium, the dose is independent of point-to-point density variations. A potential misconception on the achievability of the condition required by Fano (1954) might be responsible for false practical conclusions, both in the definition of PCSR fields as well as the theoretical model of quality correction factor. In this paper, the practical achievability of CPE in external beams is treated in detail. The fact that this condition is not achievable in single or composite deliveries is illustrated by an intuitive method and is also formally demonstrated. Fano's theorem is not applicable in external beam radiation dosimetry without (virtually) removing attenuation effects, and therefore, the relation conditionally defined by Bouchard et al. (2009) cannot be valid in practice. A definition of PCSR fields in the recent formalism for nonstandard beams proposed by Alfonso et al. (2008) should be modified, revising the criterion of CPE condition. The authors propose reconsidering the terminology used to describe standard and nonstandard beams. The authors argue that quality correction factors of intensity modulated radiation therapy PCSR fields (i.e., k(Q(pcsr),Q) (f(pcsr),f(ref) )) could be unity under ideal conditions, but it is concluded that further investigation is necessary to confirm that hypothesis.
On charged particle equilibrium violation in external photon fields
International Nuclear Information System (INIS)
Bouchard, Hugo; Seuntjens, Jan; Palmans, Hugo
2012-01-01
Purpose: In a recent paper by Bouchard et al.[Med. Phys. 36(10), 4654-4663 (2009)], a theoretical model of quality correction factors for idealistic so-called plan-class specific reference (PCSR) fields was proposed. The reasoning was founded on the definition of PCSR fields made earlier by Alfonso et al.[Med. Phys. 35(11), 5179-5186 (2008)], requiring the beam to achieve charged particle equilibrium (CPE), in a time-averaged sense, in the reference medium. The relation obtained by Bouchard et al. was derived using Fano's theorem (1954) which states that if CPE is established in a given medium, the dose is independent of point-to-point density variations. A potential misconception on the achievability of the condition required by Fano (1954) might be responsible for false practical conclusions, both in the definition of PCSR fields as well as the theoretical model of quality correction factor. Methods: In this paper, the practical achievability of CPE in external beams is treated in detail. The fact that this condition is not achievable in single or composite deliveries is illustrated by an intuitive method and is also formally demonstrated. Conclusions: Fano's theorem is not applicable in external beam radiation dosimetry without (virtually) removing attenuation effects, and therefore, the relation conditionally defined by Bouchard et al. (2009) cannot be valid in practice. A definition of PCSR fields in the recent formalism for nonstandard beams proposed by Alfonso et al. (2008) should be modified, revising the criterion of CPE condition. The authors propose reconsidering the terminology used to describe standard and nonstandard beams. The authors argue that quality correction factors of intensity modulated radiation therapy PCSR fields (i.e., k Q pcsr ,Q f pcsr ,f ref ) could be unity under ideal conditions, but it is concluded that further investigation is necessary to confirm that hypothesis.
Force-free magnetic fields - The magneto-frictional method
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.
Production of highly charged ions of argon by optical field ionization in a relativistic laser field
International Nuclear Information System (INIS)
Sagisaka, Akito; Akahane, Yutaka; Aoyama, Makoto; Nakano, Fumihiko; Yamakawa, Koichi
2001-01-01
We observed the highly charged ions of argon by optical field ionization in a relativistic intensity regime. Charge states up to Ar 15+ were produced at the highest intensity of 800 nm, linearly polarized 20 fs Ti: sapphire laser pulses. The peak intensity of the pulse is determined by comparing the measured ion production curve for Ar 9+ with ADK theory. The results of these measurements of the ionization indicate that the maximum peak intensity is achieved to ∼2x10 19 W/cm 2 . (author)
The effect of space charge force on beams extracted from ECR ion sources
International Nuclear Information System (INIS)
Xie, Z.Q.
1989-01-01
A new 3 dimensional ray tracing code BEAM-3D, with a simple model to calculate the space charge force of multiple ion species, is under development and serves as a theoretical tool to study the ECRIS beam formation. Excellent agreement between the BEAM-3D calculations and beam profile and emittance measurements of the total extracted helium 1+ beam from the RTECR ion source was obtained when a low degree of beam neutralization was assumed in the calculations. The experimental evidence indicates that the positive space charge effects dominate the early RTECR ion source beam formation and beamline optics matching process. A review of important beam characteristics is made, including a conceptual model for the space charge beam blow up. Better beam transport through the RTECR beamline analysis magnet has resulted after an extraction geometry modification in which the space charge force was more correctly matched. This work involved the development of an online beam characteristic measuring apparatus which will also be described
Optical Near-field Interactions and Forces for Optoelectronic Devices
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
Electroweak-charged bound states as LHC probes of hidden forces
Li, Lingfeng; Salvioni, Ennio; Tsai, Yuhsin; Zheng, Rui
2018-01-01
We explore the LHC reach on beyond-the-standard model (BSM) particles X associated with a new strong force in a hidden sector. We focus on the motivated scenario where the SM and hidden sectors are connected by fermionic mediators ψ+,0 that carry SM electroweak charges. The most promising signal is the Drell-Yan production of a ψ±ψ¯ 0 pair, which forms an electrically charged vector bound state ϒ± due to the hidden force and later undergoes resonant annihilation into W±X . We analyze this final state in detail in the cases where X is a real scalar ϕ that decays to b b ¯, or a dark photon γd that decays to dileptons. For prompt X decays, we show that the corresponding signatures can be efficiently probed by extending the existing ATLAS and CMS diboson searches to include heavy resonance decays into BSM particles. For long-lived X , we propose new searches where the requirement of a prompt hard lepton originating from the W boson ensures triggering and essentially removes any SM backgrounds. To illustrate the potential of our results, we interpret them within two explicit models that contain strong hidden forces and electroweak-charged mediators, namely λ -supersymmetry (SUSY) and non-SUSY ultraviolet extensions of the twin Higgs model. The resonant nature of the signals allows for the reconstruction of the mass of both ϒ± and X , thus providing a wealth of information about the hidden sector.
A Wigner quasi-distribution function for charged particles in classical electromagnetic fields
International Nuclear Information System (INIS)
Levanda, M.; Fleurov, V.
2001-01-01
A gauge-invariant Wigner quasi-distribution function for charged particles in classical electromagnetic fields is derived in a rigorous way. Its relation to the axial gauge is discussed, as well as the relation between the kinetic and canonical momenta in the Wigner representation. Gauge-invariant quantum analogs of Hamilton-Jacobi and Boltzmann kinetic equations are formulated for arbitrary classical electromagnetic fields in terms of the 'slashed' derivatives and momenta, introduced for this purpose. The kinetic meaning of these slashed quantities is discussed. We introduce gauge-invariant conditional moments and use them to derive a kinetic momentum continuity equation. This equation provides us with a hydrodynamic representation for quantum transport processes and a definition of the 'collision force'. The hydrodynamic equation is applied for the rotation part of the electron motion. The theory is illustrated by its application in three examples: Wigner quasi-distribution function and equations for an electron in a magnetic field and harmonic potential; Wigner quasi-distribution function for a charged particle in periodic systems using the kq representation; two Wigner quasi-distribution functions for heavy-mass polaron in an electric field
Directory of Open Access Journals (Sweden)
Ye Tao
2018-04-01
Full Text Available We introduce herein the induced-charge electrokinetic phenomenon to nanometer fluidic systems; the design of the nanofluidic ion diode for field-effect ionic current control of the nanometer dimension is developed by enhancing internal ion concentration polarization through electrochemical transport of inhomogeneous inducing-counterions resulting from double gate terminals mounted on top of a thin dielectric layer, which covers the nanochannel connected to microfluidic reservoirs on both sides. A mathematical model based on the fully-coupled Poisson-Nernst-Plank-Navier-Stokes equations is developed to study the feasibility of this structural configuration causing effective ionic current rectification. The effect of various physiochemical and geometrical parameters, such as the native surface charge density on the nanochannel sidewalls, the number of gate electrodes (GE, the gate voltage magnitude, and the solution conductivity, permittivity, and thickness of the dielectric coating, as well as the size and position of the GE pair of opposite gate polarity, on the resulted rectification performance of the presented nanoscale ionic device is numerically analyzed by using a commercial software package, COMSOL Multiphysics (version 5.2. Three types of electrohydrodynamic flow, including electroosmosis of 1st kind, induced-charge electroosmosis, and electroosmosis of 2nd kind that were originated by the Coulomb force within three distinct charge layers coexist in the micro/nanofluidic hybrid network and are shown to simultaneously influence the output current flux in a complex manner. The rectification factor of a contrast between the ‘on’ and ‘off’ working states can even exceed one thousand-fold in the case of choosing a suitable combination of several key parameters. Our demonstration of field-effect-tunable nanofluidic ion diodes of double external gate electrodes proves invaluable for the construction of a flexible electrokinetic platform
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.
Force-free field model of ball lightning
International Nuclear Information System (INIS)
Tsui, K.H.
2001-01-01
Due to the nature that the force-free magnetic field, whose current carried by the conducting plasma is everywhere parallel to the magnetic field it generates, is the minimum energy configuration under the constraint of magnetic helicity conservation, ball lightning is considered as a self-organized phenomenon with a plasma fireball immersed in a spherical force-free magnetic field. Since this field does not exert force on the plasma, the plasma pressure, by itself, is in equilibrium with the surrounding environment, and the force-free magnetic field can take on any value without affecting the plasma. Due to this second feature, singular solutions of the magnetic field that are otherwise excluded are allowed, which enable a large amount of energy to be stored to sustain the ball lightning. The singularity is truncated only by the physical limit of current density that a plasma can carry. Scaling the customary soccer-size fireball to larger dimensions could account for day and night sightings of luminous objects in the sky
Lateral phase drift of the topological charge density in stochastic optical fields
CSIR Research Space (South Africa)
Roux, FS
2012-03-01
Full Text Available The statistical distributions of optical vortices or topological charge in stochastic optical fields can be inhomogeneous in both transverse directions. Such two-dimensional inhomogeneous vortex or topological charge distributions evolve in a...
Kolikov, Kiril
2016-11-01
The Coulomb's formula for the force FC of electrostatic interaction between two point charges is well known. In reality, however, interactions occur not between point charges, but between charged bodies of certain geometric form, size and physical structure. This leads to deviation of the estimated force FC from the real force F of electrostatic interaction, thus imposing the task to evaluate the disparity. In the present paper the problem is being solved theoretically for two charged conductive spheres of equal radii and arbitrary electric charges. Assessment of the deviation is given as a function of the ratio of the distance R between the spheres centers to the sum of their radii. For the purpose, relations between FC and F derived in a preceding work of ours, are employed to generalize the Coulomb's interactions. At relatively short distances between the spheres, the Coulomb force FC, as estimated to be induced by charges situated at the centers of the spheres, differ significantly from the real force F of interaction between the spheres. In the case of zero and non-zero charge we prove that with increasing the distance between the two spheres, the force F decrease rapidly, virtually to zero values, i.e. it appears to be short-acting force.
Rapid parameterization of small molecules using the Force Field Toolkit.
Mayne, Christopher G; Saam, Jan; Schulten, Klaus; Tajkhorshid, Emad; Gumbart, James C
2013-12-15
The inability to rapidly generate accurate and robust parameters for novel chemical matter continues to severely limit the application of molecular dynamics simulations to many biological systems of interest, especially in fields such as drug discovery. Although the release of generalized versions of common classical force fields, for example, General Amber Force Field and CHARMM General Force Field, have posited guidelines for parameterization of small molecules, many technical challenges remain that have hampered their wide-scale extension. The Force Field Toolkit (ffTK), described herein, minimizes common barriers to ligand parameterization through algorithm and method development, automation of tedious and error-prone tasks, and graphical user interface design. Distributed as a VMD plugin, ffTK facilitates the traversal of a clear and organized workflow resulting in a complete set of CHARMM-compatible parameters. A variety of tools are provided to generate quantum mechanical target data, setup multidimensional optimization routines, and analyze parameter performance. Parameters developed for a small test set of molecules using ffTK were comparable to existing CGenFF parameters in their ability to reproduce experimentally measured values for pure-solvent properties (<15% error from experiment) and free energy of solvation (±0.5 kcal/mol from experiment). Copyright © 2013 Wiley Periodicals, Inc.
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
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/ .
Miller, Mark S.; Lay, Wesley K.
2016-01-01
Recent molecular dynamics (MD) simulations of proteins have suggested that common force fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt to determine the causes of these effects, we have measured the osmotic coefficients of a number of amino acids using the AMBER ff99SB-ILDN force field with two popular water models, and compared the results with available experimental data. With TIP4P-Ew water, interactions between aliphatic residues agree well with experiment, but interactions of the polar residues serine and threonine are found to be excessively attractive. For all tested amino acids, the osmotic coefficients are lower when the TIP3P water model is used. Additional simulations performed on charged amino acids indicate that the osmotic coefficients are strongly dependent on the parameters assigned to the salt ions, with a reparameterization of the sodium:carboxylate interaction reported by the Aksimentiev group significantly improving description of the osmotic coefficient for glutamate. For five neutral amino acids, we also demonstrate a decrease in solute-solute attractions using the recently reported TIP4P-D water model and using the KBFF force field. Finally, we show that for four two-residue peptides improved agreement with experiment can be achieved by re-deriving the partial charges for each peptide. PMID:27052117
Dirac particles in the field of magnetic monopoles and of strong electric charges
International Nuclear Information System (INIS)
Schafer, A.; Muller, B.; Greiner, W.
1985-01-01
The field of a magnetic pointlike monopole acts in a similar way on a charged Dirac particle as the field of a very strong electric point charge. To explore this parallel it is constructed a field solution for an extended magnetic-charge distribution. In contrast to what is found for extended electric charges, the Hamiltonian remains nonself-adjoint for an extended magnetic monopole. This suggests that there exist a fundamental difference between the two cases. In particular, the appearance of undefined states for point monopoles is not a consequence of the mere strength of the magnetic-monopole charge, which has a minimum value fixed by Dirac's quantization condition
Energy buildup in sheared force-free magnetic fields
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.
Martini Coarse-Grained Force Field : Extension to DNA
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
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
The MARTINI force field : Coarse grained model for biomolecular simulations
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
Martini Coarse-Grained Force Field : Extension to Carbohydrates
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
Atomic Force Microscopy Study on the Stiffness of Nanosized Liposomes Containing Charged Lipids.
Takechi-Haraya, Yuki; Goda, Yukihiro; Sakai-Kato, Kumiko
2018-06-18
It has recently been recognized that the mechanical properties of lipid nanoparticles play an important role during in vitro and in vivo behaviors such as cellular uptake, blood circulation, and biodistribution. However, there have been no quantitative investigations of the effect of commonly used charged lipids on the stiffness of nanosized liposomes. In this study, by means of atomic force microscopy (AFM), we quantified the stiffness of nanosized liposomes composed of neutrally charged lipids combined with positively or negatively charged lipids while simultaneously imaging the liposomes in aqueous medium. Our results showed that charged lipids, whether negatively or positively charged, have the effect of reducing the stiffness of nanosized liposomes, independently of the saturation degree of the lipid acyl chains; the measured stiffness values of liposomes containing charged lipids are 30-60% lower than those of their neutral counterpart liposomes. In addition, we demonstrated that the Laurdan generalized polarization values, which are related to the hydration degree of the liposomal membrane interface and often used as a qualitative indicator of liposomal membrane stiffness, do not directly correlate with the physical stiffness values of the liposomes prepared in this study. However, our results indicate that direct quantitative AFM measurement is a valuable method to gain molecular-scale information about how the hydration degree of liposomal interfaces reflects (or does not reflect) liposome stiffness as a macroscopic property. Our AFM method will contribute to the quantitative characterization of the nano-bio interaction of nanoparticles and to the optimization of the lipid composition of liposomes for clinical use.
Apparatus and method for generating a magnetic field by rotation of a charge holding object
Gerald, II, Rex E.; Vukovic, Lela [Westchester, IL; Rathke, Jerome W [Homer Glenn, IL
2009-10-13
A device and a method for the production of a magnetic field using a Charge Holding Object that is mechanically rotated. In a preferred embodiment, a Charge Holding Object surrounding a sample rotates and subjects the sample to one or more magnetic fields. The one or more magnetic fields are used by NMR Electronics connected to an NMR Conductor positioned within the Charge Holding Object to perform NMR analysis of the sample.
International Nuclear Information System (INIS)
Oh, Y J; Jo, W; Kim, S; Park, S; Kim, Y S
2008-01-01
A protein patterned surface using micro-contact printing methods has been investigated by scanning force microscopy. Electrostatic force microscopy (EFM) was utilized for imaging the topography and detecting the electrical properties such as the local bound charge distribution of the patterned proteins. It was found that the patterned IgG proteins are arranged down to 1 μm, and the 90 deg. rotation of patterned anti-IgG proteins was successfully undertaken. Through the estimation of the effective areas, it was possible to determine the local bound charges of patterned proteins which have opposite electrostatic force behaviors. Moreover, we studied the binding probability between IgG and anti-IgG in a 1 μm 2 MIMIC system by topographic and electrostatic signals for applicable label-free detections. We showed that the patterned proteins can be used for immunoassay of proteins on the functional substrate, and that they can also be used for bioelectronics device application, indicating distinct advantages with regard to accuracy and a label-free detection
Energy Technology Data Exchange (ETDEWEB)
Aliev, Yu.M.; Bychenkov, V.Yu.; Frolov, A.A. (AN SSSR, Moscow. Fizicheskij Inst.)
Structure of electomagnetic field generated with a charge in a plasma with anisotropic electron temperature has been studied. Unlike a hydrodynamical approach to study on the magnetic field qeneration with a test charge a kinetic theory describing spatial distribution of both magnetic and electrostatic components of charge field was constructed. Such theory results permit to investigate the charge field structure both at distances larger than length of free electron path and not exceeding it. The developed theory can serve as the basis for development of new methods for anisotropic plasma diagnostics.
Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel
2018-06-01
We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
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
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
On the quantum field theory of charges and monopoles
International Nuclear Information System (INIS)
Calucci, G.; Jengo, R.; Vallon, M.T.
1981-11-01
A treatment of the interaction between charges and monopoles is presented, in terms of functional integration over closed paths. The Lorentz covariance is preserved in all the steps of the procedure and the symmetry between electric charges and magnetic poles in the interaction is clearly displayed. Some instances of application are discussed. (author)
Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard
2018-05-01
Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.
Machine learning of accurate energy-conserving molecular force fields
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.
Energy Technology Data Exchange (ETDEWEB)
Milant' ev, V. P., E-mail: vmilantiev@sci.pfu.edu.ru; Castillo, A. J., E-mail: vmilant@mail.ru [Peoples' Friendship University of Russia (Russian Federation)
2013-04-15
Averaged relativistic equations of motion of a charged particle in the field of intense electromagnetic radiation have been obtained in the geometrical optics approximation using the Bogoliubov method. Constraints are determined under which these equations are valid. Oscillating additions to the smoothed dynamical variables of the particle have been found; they are reduced to known expressions in the case of the circularly and linearly polarized plane waves. It has been shown that the expressions for the averaged relativistic force in both cases contain new additional small terms weakening its action. The known difference between the expressions for the ponderomotive force in the cases of circularly and linearly polarized waves has been confirmed.
Electrostatic charges in v x B fields and the phenomenon of induction
International Nuclear Information System (INIS)
Bringuier, Eric
2003-01-01
The appearance of electrostatic charges in a moving conductor subjected to a static magnetic field is reviewed, and the ensuing electric field is shown to obey Faraday's law of induction. The charge density and the electric field are determined analytically in detail in the case of a circular loop rotating in a uniform magnetic field. The case of a non-conductor moving in a magnetic field is also dealt with. Non-relativistic reasoning and calculations are used throughout
Electrostatic charges in v x B fields and the phenomenon of induction
Bringuier, E
2003-01-01
The appearance of electrostatic charges in a moving conductor subjected to a static magnetic field is reviewed, and the ensuing electric field is shown to obey Faraday's law of induction. The charge density and the electric field are determined analytically in detail in the case of a circular loop rotating in a uniform magnetic field. The case of a non-conductor moving in a magnetic field is also dealt with. Non-relativistic reasoning and calculations are used throughout.
Design of constant current charging power supply for J-TEXT ohmic field capacitor banks
International Nuclear Information System (INIS)
Lv Shudong; Zhang Ming; Rao Bo; Yu Kexun; Yang Cheng
2014-01-01
The charging characteristic of the capacitor charging power supply was analyzed with practical series resonant topology. The method that setting two current taps and regulating PWM switching frequency was putted forward with close loop controlling algorithm to charge the multi-group capacitor banks with constant current. A capacitor charging power supply with the max output current 6.5 A and the max output voltage 2000 V is designed. Experimental results show that, this power supply can charge the four capacitor banks to any four different voltages in 1 minute with charging accuracy less than 1%, and meet the requirements of J-TEXT ohmic field power system. (authors)
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.)
Bronder, Thomas S; Poghossian, Arshak; Scheja, Sabrina; Wu, Chunsheng; Keusgen, Michael; Mewes, Dieter; Schöning, Michael J
2015-09-16
Miniaturized setup, compatibility with advanced micro- and nanotechnologies, and ability to detect biomolecules by their intrinsic molecular charge favor the semiconductor field-effect platform as one of the most attractive approaches for the development of label-free DNA chips. In this work, a capacitive field-effect EIS (electrolyte-insulator-semiconductor) sensor covered with a layer-by-layer prepared, positively charged weak polyelectrolyte layer of PAH (poly(allylamine hydrochloride)) was used for the label-free electrical detection of DNA (deoxyribonucleic acid) immobilization and hybridization. The negatively charged probe single-stranded DNA (ssDNA) molecules were electrostatically adsorbed onto the positively charged PAH layer, resulting in a preferentially flat orientation of the ssDNA molecules within the Debye length, thus yielding a reduced charge-screening effect and a higher sensor signal. Each sensor-surface modification step (PAH adsorption, probe ssDNA immobilization, hybridization with complementary target DNA (cDNA), reducing an unspecific adsorption by a blocking agent, incubation with noncomplementary DNA (ncDNA) solution) was monitored by means of capacitance-voltage and constant-capacitance measurements. In addition, the surface morphology of the PAH layer was studied by atomic force microscopy and contact-angle measurements. High hybridization signals of 34 and 43 mV were recorded in low-ionic strength solutions of 10 and 1 mM, respectively. In contrast, a small signal of 4 mV was recorded in the case of unspecific adsorption of fully mismatched ncDNA. The density of probe ssDNA and dsDNA molecules as well as the hybridization efficiency was estimated using the experimentally measured DNA immobilization and hybridization signals and a simplified double-layer capacitor model. The results of field-effect experiments were supported by fluorescence measurements, verifying the DNA-immobilization and hybridization event.
Kelvin probe force microscopy from single charge detection to device characterization
Glatzel, Thilo
2018-01-01
This book provides a comprehensive introduction to the methods and variety of Kelvin probe force microscopy, including technical details. It also offers an overview of the recent developments and numerous applications, ranging from semiconductor materials, nanostructures and devices to sub-molecular and atomic scale electrostatics. In the last 25 years, Kelvin probe force microscopy has developed from a specialized technique applied by a few scanning probe microscopy experts into a tool used by numerous research and development groups around the globe. This sequel to the editors’ previous volume “Kelvin Probe Force Microscopy: Measuring and Compensating Electrostatic Forces,” presents new and complementary topics. It is intended for a broad readership, from undergraduate students to lab technicians and scanning probe microscopy experts who are new to the field.
Longitudinal holes in debunched particle beams in storage rings, perpetuated by space-charge forces
Directory of Open Access Journals (Sweden)
Shane Koscielniak
2001-04-01
Full Text Available Stationary, self-consistent, and localized longitudinal density perturbations on an unbunched charged-particle beam, which are solutions of the nonlinearized Vlasov-Poisson equation, have recently received some attention. In particular, we address the case that space charge is the dominant longitudinal impedance and the storage ring operates below transition energy so that the negative mass instability is not an explanation for persistent beam structure. Under the customary assumption of a bell-shaped steady-state distribution, about which the expansion is made, the usual wave theory of Keil and Schnell for perturbations on unbunched beams predicts that self-sustaining perturbations are possible only (below transition if the impedance is inductive (or resistive or if the bell shape is inverted. Space charge gives a capacitive impedance. Nevertheless, we report numerous experimental measurements made at the CERN Proton Synchrotron Booster that plainly show the longevity of holelike structures in coasting beams. We shall also report on computer simulations of boosterlike beams that provide compelling evidence that it is space-charge force which perpetuates the holes. We shall show that the localized solitonlike structures, i.e., holes, decouple from the steady-state distribution and that they are simple solutions of the nonlinearized time-independent Vlasov equation. We have derived conditions for stationarity of holes that satisfy the requirement of self-consistency; essentially, the relation between the momentum spread and depth of the holes is given by the Hamiltonian—with the constraint that the phase-space density be high enough to support the solitons. The stationarity conditions have scaling laws similar to the Keil-Schnell criteria except that the charge and momentum spread of the hole replaces that of the beam.
International Nuclear Information System (INIS)
Furukawa, Masaru; Ohkawa, Yushiro; Matsuyama, Akinobu
2016-01-01
A high-accuracy numerical integration algorithm for a charged particle motion is developed. The algorithm is based on the Hamiltonian mechanics and the operator decomposition. The algorithm is made to be time-reversal symmetric, and its order of accuracy can be increased to any order by using a recurrence formula. One of the advantages is that it is an explicit method. An effective way to decompose the time evolution operator is examined; the Poisson tensor is decomposed and non-canonical variables are adopted. The algorithm is extended to a time dependent fields' case by introducing the extended phase space. Numerical tests showing the performance of the algorithm are presented. One is the pure cyclotron motion for a long time period, and the other is a charged particle motion in a rapidly oscillating field. (author)
Field measurement of basal forces generated by erosive debris flows
McCoy, S.W.; Tucker, G.E.; Kean, J.W.; Coe, J.A.
2013-01-01
It has been proposed that debris flows cut bedrock valleys in steeplands worldwide, but field measurements needed to constrain mechanistic models of this process remain sparse due to the difficulty of instrumenting natural flows. Here we present and analyze measurements made using an automated sensor network, erosion bolts, and a 15.24 cm by 15.24 cm force plate installed in the bedrock channel floor of a steep catchment. These measurements allow us to quantify the distribution of basal forces from natural debris‒flow events that incised bedrock. Over the 4 year monitoring period, 11 debris‒flow events scoured the bedrock channel floor. No clear water flows were observed. Measurements of erosion bolts at the beginning and end of the study indicated that the bedrock channel floor was lowered by 36 to 64 mm. The basal force during these erosive debris‒flow events had a large‒magnitude (up to 21 kN, which was approximately 50 times larger than the concurrent time‒averaged mean force), high‒frequency (greater than 1 Hz) fluctuating component. We interpret these fluctuations as flow particles impacting the bed. The resulting variability in force magnitude increased linearly with the time‒averaged mean basal force. Probability density functions of basal normal forces were consistent with a generalized Pareto distribution, rather than the exponential distribution that is commonly found in experimental and simulated monodispersed granular flows and which has a lower probability of large forces. When the bed sediment thickness covering the force plate was greater than ~ 20 times the median bed sediment grain size, no significant fluctuations about the time‒averaged mean force were measured, indicating that a thin layer of sediment (~ 5 cm in the monitored cases) can effectively shield the subjacent bed from erosive impacts. Coarse‒grained granular surges and water‒rich, intersurge flow had very similar basal force distributions despite
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.
The gravitational field of a charged global monopole
Energy Technology Data Exchange (ETDEWEB)
Min-Qiang Lu [East China Univ. of Science and Tecnology, Shangai (China). School of Fundamental Education]|[East China Inst. for Theoretical Physics, Shangai (China)
1998-10-01
A charged global monopole formed as a consequence of the spontaneous breakdown of a global symmetry should have a mass that grows linearly with the distance off its core where the gravitational effect of this configuration is equivalent to that of the deficit solid angle in the metric and the relatively tiny mass at the origin. In this paper it is shown that this small effective mass depends on the charge in that there exists a negative mass when the charge number Q is less than a critical value Q{sub c}r and that there appears a positive one when Q>Q{sub c}r.
Topological and statistical properties of nonlinear force-free fields
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.
Takae, Kyohei; Onuki, Akira
2013-09-28
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.
Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes
DEFF Research Database (Denmark)
Jakobsen, Sofie; Bereau, Tristan; Meuwly, Markus
2015-01-01
The performance of multipole (MTP) and point charge (PC) force fields in classical molecular dynamics (MD) simulations of condensed-phase systems for both equilibrium and dynamical quantities is compared. MTP electrostatics provides an improved description of the anisotropic electrostatic potential......, which is especially important to describe key, challenging interactions, such as lone pairs, π-interactions, and hydrogen bonds. These chemical environments are probed by focusing on the hydration properties of two molecules: N-methylacetamide and phenyl bromide. Both, equilibrium and dynamical...
Sornette, Didier
1993-05-01
A mean-field (MF) model of the critical behavior of charge-density waves below the threshold for sliding is proposed, which replaces the combined effect of the pinning force and of the forces exerted by the neighbors on a given particle n by an effective force threshold Xn. It allows one to rationalize the numerical results of Middleton and Fisher [Phys. Rev. Lett. 66 (1991) 92] on the divergence of the polarization and of the largest correlation length and of Pla and Nori [Phys. Rev. Lett. 67 (1991) 919] on the distribution D( d) of sliding bursts of size d, measured in narrow intervals of driving fields E at a finite distance below the threshold Ec.
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.
Magnetoelectric force microscopy based on magnetic force microscopy with modulated electric field.
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.
Effects of charging and electric field on graphene functionalized with titanium
International Nuclear Information System (INIS)
Gürel, H Hakan; Ciraci, S
2013-01-01
Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric field on the physical and chemical properties of graphene covered by Ti adatoms. When uniformly Ti covered graphene is charged positively, its antiferromagnetic ground state changes to ferromagnetic metal and attains a permanent magnetic moment. Static electric field applied perpendicularly causes charge transfer between Ti and graphene, and can induce metal–insulator transition. While each Ti adatom adsorbed to graphene atom can hold four hydrogen molecules with a weak binding, these molecules can be released by charging or applying electric field perpendicularly. Hence, it is demonstrated that charging and applied static electric field induce quasi-continuous and side specific modifications in the charge distribution and potential energy of adatoms absorbed to single-layer nanostructures, resulting in fundamentally crucial effects on their physical and chemical properties. (paper)
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...
Local charge trapping in Ge nanoclustersdetected by Kelvin probe force microscopy
Energy Technology Data Exchange (ETDEWEB)
Kondratenko, S.V., E-mail: kondr@univ.kiev.ua [Taras Shevchenko National University of Kyiv, 64/13 Volodymyrska Str., 01601, Kyiv (Ukraine); Lysenko, V.S. [Institute of Semiconductor Physics, 41 Prospect Nauki, 03028, Kyiv (Ukraine); Kozyrev, Yu. N. [O.O. Chuiko Institute of Surface Chemistry, 17 GeneralaNaumova Str. 03164, Kiev (Ukraine); Kratzer, M. [Institute of Physics, MontanuniversitätLeoben, Franz Josef Str. 18, A-8700, Leoben (Austria); Storozhuk, D.P.; Iliash, S.A. [Taras Shevchenko National University of Kyiv, 64/13 Volodymyrska Str., 01601, Kyiv (Ukraine); Czibula, C. [Institute of Physics, MontanuniversitätLeoben, Franz Josef Str. 18, A-8700, Leoben (Austria); Teichert, C., E-mail: teichert@unileoben.ac.at [Institute of Physics, MontanuniversitätLeoben, Franz Josef Str. 18, A-8700, Leoben (Austria)
2016-12-15
The understanding of local charge trapping on the nanoscale is crucial for the design of novel electronic devices and photodetectors based on SiGe nanoclusters (NCs). Here, the local spatial distribution of the surface potential of the Ge NCs was detected using Kelvin probe force microscopy (KPFM). Different surface potentials between Ge NCs and the wetting layer (WL) surface were detected at room temperature. Changes of the local contact potential differences (CPD) were studied after injection of electrons or holes into single Ge NCs on top of the Si layer using a conductive atomic force microscopy tip. The CPD image contrast was increased after electron injection by applying a forward bias to the n-tip/i-Ge NC/p-Si junction. Injecting holes into a single Ge NC was also accompanied by filling of two-dimensional states in the surrounding region, which is governed by leakage currents through WL or surface states and Coulomb charging effects. A long retention time of holes trapped by the Ge NC was found.
One-and two-dimensional topological charge distributions in stochastic optical fields
CSIR Research Space (South Africa)
Roux, FS
2011-06-01
Full Text Available The presentation on topological charge distributions in stochastic optical fields concludes that by using a combination of speckle fields one can produce inhomogeneous vortex distributions that allow both analytical calculations and numerical...
Distribution of electric field and charge collection in silicon strip detectors
International Nuclear Information System (INIS)
Anokhin, I.E.; Zinets, O.S.
1995-01-01
The distribution of electric field in silicon strip detectors is analyzed in the case of dull depletion as well as for partial depletion. Influence of inhomogeneous electric fields on the charge collection and performances of silicon strip detectors is discussed
Tuning the Mass of Chameleon Fields in Casimir Force Experiments
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.
Application of Enlisted Force Retention Levels and Career Field Stability
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
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
Charge transport in poly(p-phenylene vinylene) at low temperature and high electric field
Katsouras, I.; Najafi, A.; Asadi, K.; Kronemeijer, A. J.; Oostra, A. J.; Koster, L. J. A.; de Leeuw, D. M.; Blom, P. W. M.
Charge transport in poly(2-methoxy, 5-(2'-ethyl-hexyloxy)-p-phenylene vinylene) (MEH-PPV)-based hole-only diodes is investigated at high electric fields and low temperatures using a novel diode architecture. Charge carrier densities that are in the range of those in a field-effect transistor are
Effect of magnetic field on charge imbalance relaxation of non-equilibrium superconductivity
International Nuclear Information System (INIS)
Tsuboi, Kazuki; Yagi, Ryuta
2010-01-01
We have studied relaxation of charge imbalance of non-equilibrium superconductivity in magnetic field. We found that excess current due to charge imbalance showed striking dependence on magnitude of magnetic field and its orientation. We discussed origin of the relaxation.
Impact of interface charge on the electrostatics of field-plate assisted RESURF devices
Boksteen, B.K.; Ferrara, A.; Heringa, A.; Steeneken, P.G.; Hueting, Raymond Josephus Engelbart
2014-01-01
A systematic study on the effects of arbitrary parasitic charge profiles, such as trapped or fixed charge, on the 2-D potential distribution in the drain extension of reverse-biased field-plate-assisted reduced surface field (RESURF) devices is presented. Using TCAD device simulations and analytical
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)
Verdonk, Marcel L; Ludlow, R Frederick; Giangreco, Ilenia; Rathi, Prakash Chandra
2016-07-28
The Protein Data Bank (PDB) contains a wealth of data on nonbonded biomolecular interactions. If this information could be distilled down to nonbonded interaction potentials, these would have some key advantages over standard force fields. However, there are some important outstanding issues to address in order to do this successfully. This paper introduces the protein-ligand informatics "force field", PLIff, which begins to address these key challenges ( https://bitbucket.org/AstexUK/pli ). As a result of their knowledge-based nature, the next-generation nonbonded potentials that make up PLIff automatically capture a wide range of interaction types, including special interactions that are often poorly described by standard force fields. We illustrate how PLIff may be used in structure-based design applications, including interaction fields, fragment mapping, and protein-ligand docking. PLIff performs at least as well as state-of-the art scoring functions in terms of pose predictions and ranking compounds in a virtual screening context.
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
Charged NUT field : [Part] I. Motion of test particles and [Part] II. Cosmic censorship
International Nuclear Information System (INIS)
Krori, K.D.
1981-01-01
Some properties of the charged NUT field are studied. In the first part of the paper, some general aspects of the charged NUT field have been investigated using uncharged and charged particles. The behaviour of the particles near the singularity has also been considered. In the second part of the paper, the charged NUT sources in the context of cosmic censorship hypothesis are studied. Motion of charged particles in the equatorial plane and along the axis is considered. From this investigation the interesting result is discovered that by such a bombardment of charged test particles, the existing event horizons cannot be destroyed but, in contrast to the Reissner-Nordstrom field, naked singularities do not get enveloped by event horizons. (author)
Force fields for silicas and aluminophosphates based on ab initio calculations
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
Bachmann, Stephan J; Lin, Zhixiong; Stafforst, Thorsten; van Gunsteren, Wilfred F; Dolenc, Jožica
2014-01-14
The technique of one-step perturbation to explore the relation between particular force-field parameters on the one hand and particular properties of a biomolecular system on the other hand from one or a few molecular dynamics simulations is applied to investigate the dependence of the free enthalpy of dimer formation and of crystal dissolution of a self-complementary fragment (H-CGTACG-NH2) of peptide nucleic acid, PNA, a mimic of DNA. The simulations show that PNA dimer formation in aqueous solution is favored by a decrease in the base charges with respect to values of the GROMOS 45A4 force field, while it is disfavored by a decrease in the backbone charges. In contrast, crystal dissolution of the PNA dimer is favored by a decrease in base charges, while a variation of backbone charges has a minor effect on this free enthalpy change. These opposite effects in a crystalline versus aqueous solution environment can be understood from the different water contents for these systems and have consequences for biomolecular force-field development.
Efficient nonparametric n -body force fields from machine learning
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.
Numerical investigation of space charge electric field for a sheet ...
Indian Academy of Sciences (India)
One of the problems in scaling high power vacuum and plasma microwave sources to higher frequencies is the need to transport beams with higher space charge density, since the radio frequency circuit transverse dimensions tend to decrease with wavelength. The use of sheet electron beams can alleviate this difficulty ...
Motion of Charged Particles in Electromagnetic Fields and Special
Indian Academy of Sciences (India)
charged particles as seen from different inertial frames of reference. ... is solved for various initial conditions of the values of q,. --t -+. -+ m,o, E, v and B to be .... on the choice of the particular frame of reference that is employed to describe the ...
A Kirkwood-Buff derived force field for alkaline earth halide salts
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.
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.
Relations between focusing power of space-charge lenses and external electromagnetic fields
International Nuclear Information System (INIS)
Yu Qingchang; Qiu Hong; Huang Jiachang
1991-01-01
Under different external electromagnetic fields, the electron densities of the electron cloud in a self-sustaning spece-charge lens are measured with the radio-frequency method and the energy distributions of the ions produced in ionization are measured with the stopping field method. From them the relations between the focusing power of space-charge lenses and the external electromagnetic fields are determined. The available region of the Lebedev-Morozov formula is discussed
Nonlinear gravitational self-force: Field outside a small body
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.
Charge-exchange QRPA with the Gogny Force for Axially-symmetric Deformed Nuclei
Energy Technology Data Exchange (ETDEWEB)
Martini, M., E-mail: martini.marco@gmail.com [Institut d' Astronomie et d' Astrophysique, Université Libre de Bruxelles, CP-226, 1050 Brussels (Belgium); CEA, DAM, DIF, F-91297 Arpajon (France); Goriely, S. [Institut d' Astronomie et d' Astrophysique, Université Libre de Bruxelles, CP-226, 1050 Brussels (Belgium); Péru, S. [CEA, DAM, DIF, F-91297 Arpajon (France)
2014-06-15
In recent years fully consistent quasiparticle random-phase approximation (QRPA) calculations using finite range Gogny force have been performed to study electromagnetic excitations of several axially-symmetric deformed nuclei up to the {sup 238}U. Here we present the extension of this approach to the charge-exchange nuclear excitations (pnQRPA). In particular we focus on the Isobaric Analog and Gamow-Teller resonances. A comparison of the predicted GT strength distribution with existing experimental data is presented. The role of nuclear deformation is shown. Special attention is paid to β-decay half-lives calculations for which experimental data exist and for specific isotone chains of relevance for the r-process nucleosynthesis.
Energy Technology Data Exchange (ETDEWEB)
Lhotka, Christoph; Bourdin, Philippe; Narita, Yasuhito, E-mail: christoph.lhotka@oeaw.ac.at, E-mail: philippe.bourdin@oeaw.ac.at, E-mail: yasuhito.narita@oeaw.ac.at [Space Research Institute, Austrian Academy of Sciences, Schmiedlstrasse 6, A-8042 Graz (Austria)
2016-09-01
We investigate the combined effect of solar wind, Poynting–Robertson drag, and the frozen-in interplanetary magnetic field on the motion of charged dust grains in our solar system. For this reason, we derive a secular theory of motion by the means of an averaging method and validate it with numerical simulations of the unaveraged equations of motions. The theory predicts that the secular motion of charged particles is mainly affected by the z -component of the solar magnetic axis, or the normal component of the interplanetary magnetic field. The normal component of the interplanetary magnetic field leads to an increase or decrease of semimajor axis depending on its functional form and sign of charge of the dust grain. It is generally accepted that the combined effects of solar wind and photon absorption and re-emmision (Poynting–Robertson drag) lead to a decrease in semimajor axis on secular timescales. On the contrary, we demonstrate that the interplanetary magnetic field may counteract these drag forces under certain circumstances. We derive a simple relation between the parameters of the magnetic field, the physical properties of the dust grain, as well as the shape and orientation of the orbital ellipse of the particle, which is a necessary conditions for the stabilization in semimajor axis.
International Nuclear Information System (INIS)
Ramos, Marta M.D.; Correia, Helena M.G.
2006-01-01
The injection of charge carriers in conducting polymer layers gives rise to local electric fields which should have serious implications on the charge transport through the polymer layer. The charge distribution and the related electric field inside the ensemble of polymer molecules, with different molecular arrangements at nanoscale, determine whether or not intra-molecular charge transport takes place and the preferential direction for charge hopping between neighbouring molecules. Consequently, these factors play a significant role in the competition between current flow, charge trapping and recombination in polymer-based electronic devices. By suitable Monte Carlo calculations, we simulated the continuous injection of electrons and holes into polymer layers with different microstructures and followed their transport through those polymer networks. Results of these simulations provided a detailed picture of charge and electric field distribution in the polymer layer and allowed us to assess the consequences for current transport and recombination efficiency as well as the distribution of recombination events within the polymer film. In the steady state we found an accumulation of electrons and holes near the collecting electrodes giving rise to an internal electric field which is greater than the external applied field close to the electrodes and lower than the one in the central region of the polymer layer. We also found that a strong variation of electric field inside the polymer layer leads to an increase of recombination events in regions inside the polymer layer where the values of the internal electric field are lower
Vector field statistical analysis of kinematic and force trajectories.
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.
2014-01-01
Many donor–acceptor systems can undergo a photoinduced charge separation reaction, yielding loose ion pairs (LIPs). LIPs can be formed either directly via (distant) electron transfer (ET) or indirectly via the dissociation of an initially formed exciplex or tight ion pair. Establishing the prevalence of one of the reaction pathways is challenging because differentiating initially formed exciplexes from LIPs is difficult due to similar spectroscopic footprints. Hence, no comprehensive reaction model has been established for moderately polar solvents. Here, we employ an approach based on the time-resolved magnetic field effect (MFE) of the delayed exciplex luminescence to distinguish the two reaction channels. We focus on the effects of the driving force of ET and the solvent permittivity. We show that, surprisingly, the exciplex channel is significant even for an exergonic ET system with a free energy of ET of −0.58 eV and for the most polar solutions studied (butyronitrile). Our findings demonstrate that exciplexes play a crucial role even in polar solvents and at moderate driving forces, contrary to what is usually assumed. PMID:25243054
On the use of quartic force fields in variational calculations
Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.
2013-06-01
Quartic force fields (QFFs) have been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this letter we discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm-1 or better compared to experiment. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods.
Point charge potential and weighting field of a pixel or pad in a plane condenser
Energy Technology Data Exchange (ETDEWEB)
Riegler, W.; Aglieri Rinella, G.
2014-12-11
We derive expressions for the potential of a point charge as well as the weighting potential and weighting field of a rectangular pad for a plane condenser, which are well suited for numerical evaluation. We relate the expressions to solutions employing the method of image charges, which allows discussion of convergence properties and estimation of errors, providing also an illuminating example of a problem with an infinite number of image charges.
Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.
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.
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.
International Nuclear Information System (INIS)
Zheng, Feihu; An, Zhenlian; Zhang, Yewen; Liu, Chuandong; Lin, Chen; Lei, Qingquan
2013-01-01
The thermal pulse method is a powerful method to measure space charge and polarization distributions in thin dielectric films, but a complicated calibration procedure is necessary to obtain the real distribution. In addition, charge dynamic behaviour under an applied electric field cannot be observed by the classical thermal pulse method. In this work, an improved thermal pulse measuring system with a supplemental circuit for applying high voltage is proposed to realize the mapping of charge distribution in thin dielectric films under an applied field. The influence of the modified measuring system on the amplitude and phase of the thermal pulse response current are evaluated. Based on the new measuring system, an easy calibration approach is presented with some practical examples. The newly developed system can observe space charge evolution under an applied field, which would be very helpful in understanding space charge behaviour in thin films. (paper)
Energy Technology Data Exchange (ETDEWEB)
Huang, Yanhui, E-mail: huangy12@rpi.edu; Schadler, Linda S. [Department of Material Science and Engineering, Rensselaer Polytechnic Institute, 110 8th street, Troy, New York 12180 (United States)
2016-08-07
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field and were compared with the properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial in determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails and is successfully verified by a Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to the non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.
Internal electric fields of electrolytic solutions induced by space-charge polarization
Sawada, Atsushi
2006-10-01
The dielectric dispersion of electrolytic solutions prepared using chlorobenzene as a solvent and tetrabutylammonium tetraphenylborate as a solute is analyzed in terms of space-charge polarization in order to derive the ionic constants, and the Stokes radius obtained is discussed in comparison with the values that have been measured by conductometry. A homogeneous internal electric field is assumed for simplicity in the analysis of the space-charge polarization. The justification of the approximation by the homogeneous field is discussed from two points of view: one is the accuracy of the Stokes radius value observed and the other is the effect of bound charges on electrodes in which they level the highly inhomogeneous field, which has been believed in the past. In order to investigate the actual electric field, numerical calculations based on the Poisson equation are carried out by considering the influence of the bound charges. The variation of the number of bound charges with time is clarified by determining the relaxation function of the dielectric constant attributed to the space-charge polarization. Finally, a technique based on a two-field approximation, where homogeneous and hyperbolic fields are independently applied in relevant frequency ranges, is introduced to analyze the space-charge polarization of the electrolytic solutions, and further improvement of the accuracy in the determination of the Stokes radius is achieved.
Piezo-generated charge mapping revealed through direct piezoelectric force microscopy.
Gomez, A; Gich, M; Carretero-Genevrier, A; Puig, T; Obradors, X
2017-10-24
While piezoelectric and ferroelectric materials play a key role in many everyday applications, there are still a number of open questions related to their physics. To enhance our understanding of piezoelectrics and ferroelectrics, nanoscale characterization is essential. Here, we develop an atomic force microscopy based mode that obtains a direct quantitative analysis of the piezoelectric coefficient d 33 . We report nanoscale images of piezogenerated charge in a thick single crystal of periodically poled lithium niobate (PPLN), a bismuth ferrite (BiFO 3 ) thin film, and lead zirconate titanate (PZT) by applying a force and recording the current produced by these materials. The quantification of d 33 coefficients for PPLN (14 ± 3 pC per N) and BFO (43 ± 6 pC per N) is in agreement with the values reported in the literature. Even stronger evidence of the reliability of the method is provided by an equally accurate measurement of the significantly larger d 33 of PZT.
International Nuclear Information System (INIS)
Chen, Yuwei; Li, Haiming; Zhu, Yuejin; Tong, Chaohui
2016-01-01
Using self-consistent field theory (SCFT), the contraction of neutral-charged A-B diblock copolymer brushes in electric fields generated by opposite surface charges on two parallel electrodes has been numerically investigated. The diblock copolymer chains were grafted with the free end of the neutral block to one electrode and immersed in a salt-free solution sandwiched between the two electrodes. The numerical results reveal that the charged monomers, A-B joint segment and the tail exhibit bimodal distributions under external electric fields, which are absent for homopolymer polyelectrolyte brushes. The dependences of the relative populations and peak positions of the two modes on various parameters such as block ratio, grafting density, chain length and strength of the applied electric field were systematically examined and the underlining mechanisms were elucidated. It was found in this study that, if the total amount of surface charges on the grafting electrode is no more than that of the counter-ions in the system, overall charge neutrality is generally maintained inside the brushes when including the contribution of surface charges on the grafting electrode. In such a case, the counter-ions expelled from the brushes are highly enriched in the immediate vicinity of the second electrode and an approximate charge balance between these expelled counter-ions and the opposite surface charges on the second electrode is achieved. (paper)
Full-field peak pressure prediction of shock waves from underwater explosion of cylindrical charges
Liu, Lei; Guo, Rui; Gao, Ke; Zeng, Ming Chao
2017-01-01
Cylindrical charge is a main form in most application of explosives. By employing numerical calculation and an indirect mapping method, the relation between peak pressures from underwater explosion of cylindrical and spherical charges is investigated, and further a model to predict full-field peak
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.)
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.
Theory of charged vector mesons interacting with the electromagnetic field
International Nuclear Information System (INIS)
Lee, T.D.; Yang, C.N.
1983-01-01
It is shown that starting from the usual canonical formalism for the electromagnetic interaction of a charged vector meson with arbitrary magnetic moment one is led to a set of rules for Feynman diagrams, which appears to contain terms that are both infinite and noncovariant. These difficulties, however, can be circumvented by introducing a xi-limiting process which depends on a dimensionless positive parameter xi → 0. Furthermore, by using the mathematical artifice of a negative metric the theory becomes renormalizable (for xi > 0)
Energy Technology Data Exchange (ETDEWEB)
Kaganovich, I. D., Startsev, E. A., Sefkow, A. B., Davidson, R. C.
2008-10-10
Propagation of an intense charged particle beam pulse through a background plasma is a common problem in astrophysics and plasma applications. The plasma can effectively neutralize the charge and current of the beam pulse, and thus provides a convenient medium for beam transport. The application of a small solenoidal magnetic field can drastically change the self-magnetic and self- electric fields of the beam pulse, thus allowing effective control of the beam transport through the background plasma. An analytic model is developed to describe the self-magnetic field of a finite- length ion beam pulse propagating in a cold background plasma in a solenoidal magnetic field. The analytic studies show that the solenoidal magnetic field starts to infuence the self-electric and self-magnetic fields when ωce > ωpeβb, where ωce = eβ/mec is the electron gyrofrequency, ωpe is the electron plasma frequency, and βb = Vb/c is the ion beam velocity relative to the speed of light. This condition typically holds for relatively small magnetic fields (about 100G). Analytical formulas are derived for the effective radial force acting on the beam ions, which can be used to minimize beam pinching. The results of analytic theory have been verified by comparison with the simulation results obtained from two particle-in-cell codes, which show good agreement.
International Nuclear Information System (INIS)
Kaganovich, I. D.; Startsev, E. A.; Sefkow, A. B.; Davidson, R. C.
2008-01-01
Propagation of an intense charged particle beam pulse through a background plasma is a common problem in astrophysics and plasma applications. The plasma can effectively neutralize the charge and current of the beam pulse, and thus provides a convenient medium for beam transport. The application of a small solenoidal magnetic field can drastically change the self-magnetic and self- electric fields of the beam pulse, thus allowing effective control of the beam transport through the background plasma. An analytic model is developed to describe the self-magnetic field of a finite-length ion beam pulse propagating in a cold background plasma in a solenoidal magnetic field. The analytic studies show that the solenoidal magnetic field starts to influence the self-electric and self-magnetic fields when ω ce ∼> ω pe β b , where ω ce = eB/m e c is the electron gyrofrequency, ω pe is the electron plasma frequency, and β b = V b /c is the ion beam velocity relative to the speed of light. This condition typically holds for relatively small magnetic fields (about 100G). Analytical formulas are derived for the effective radial force acting on the beam ions, which can be used to minimize beam pinching. The results of analytic theory have been verified by comparison with the simulation results obtained from two particle-in-cell codes, which show good agreement
Spectroscopy of Charge Carriers and Traps in Field-Doped Single Crystal Organic Semiconductors
Energy Technology Data Exchange (ETDEWEB)
Zhu, Xiaoyang [Columbia Univ., New York, NY (United States); Frisbie, Daniel [Univ. of Minnesota, Minneapolis, MN (United States)
2017-03-31
The proposed research aims to achieve quantitative, molecular level understanding of charge carriers and traps in field-doped crystalline organic semiconductors via in situ linear and nonlinear optical spectroscopy, in conjunction with transport measurements and molecular/crystal engineering.
New exact solution for the exterior gravitational field of a charged spinning mass
International Nuclear Information System (INIS)
Chamorro, A.; Manko, V.S.; Denisova, T.E.
1991-01-01
An exact asymptotically flat solution of the Einstein-Maxwell equations describing the exterior gravitational field of a charged rotating axisymmetric mass possessing an arbitrary set of multipole moments is presented explicitly
An Improved Treatment of AC Space Charge Fields in Large Signal Simulation Codes
National Research Council Canada - National Science Library
Dialetis, D; Chernin, D; Antonsen, Jr., T. M; Levush, B
2006-01-01
An accurate representation of the AC space charge electric field is required in order to be able to predict the performance of linear beam tubes, including TWT's and klystrons, using a steady state...
Lateral diffusion of the topological charge density in stochastic optical fields
CSIR Research Space (South Africa)
Roux, FS
2010-01-01
Full Text Available Stochastic (i.e. random and quasi-random) optical fields may contain distributions of optical vortices that are represented by non-uniform topological charge densities. Numerical simulations are used to investigate the evolution under free...
Perihelic shift of planets due to the gravitational field of the charged Sun
International Nuclear Information System (INIS)
Teli, M.T.; Palaskar, D.
1984-01-01
The perihelic shift of planets due to the charged Sun is calculated. The results when compared with experimental shifts suggest that the planets Mercury, Venus and Icarus do not possess self-electromagnetic fields
Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I
2017-12-19
High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.
International Nuclear Information System (INIS)
Chen, C.-W.; Lee, M.-H.; Clark, S.J.
2004-01-01
The effect of field penetration induced charge redistribution on the field emission properties of carbon nanotubes (CNTs) have been studied by the first-principle calculations. It is found that the carbon nanotube becomes polarized under external electric field leading to a charge redistribution. The resulting band bending induced by field penetration into the nanotube tip surface can further reduce the effective workfunction of the carbon nanotubes. The magnitude of the redistributed charge ΔQ is found to be nearly linear to the applied external field strength. In addition, we found that the capped (9, 0) zigzag nanotube demonstrates better field emission properties than the capped (5, 5) armchair nanotube due to the fact that the charge redistribution of π electrons along the zigzag-like tube axis is easier than for the armchair-like tube. The density of states (DOS) of the capped region of the nanotube is found to be enhanced with a value 30% higher than that of the sidewall part for the capped (5, 5) nanotube and 40% for the capped (9, 0) nanotube under an electric field of 0.33 V/A. Such enhancements of the DOS at the carbon nanotube tip show that electrons near the Fermi level will emit more easily due to the change of the surface band structure resulting from the field penetration in a high field
Effect of scalar field mass on gravitating charged scalar solitons and black holes in a cavity
Energy Technology Data Exchange (ETDEWEB)
Ponglertsakul, Supakchai, E-mail: supakchai.p@gmail.com; Winstanley, Elizabeth, E-mail: E.Winstanley@sheffield.ac.uk
2017-01-10
We study soliton and black hole solutions of Einstein charged scalar field theory in cavity. We examine the effect of introducing a scalar field mass on static, spherically symmetric solutions of the field equations. We focus particularly on the spaces of soliton and black hole solutions, as well as studying their stability under linear, spherically symmetric perturbations of the metric, electromagnetic field, and scalar field.
Hawking radiation of five-dimensional charged black holes with scalar fields
Directory of Open Access Journals (Sweden)
Yan-Gang Miao
2017-09-01
Full Text Available We investigate the Hawking radiation cascade from the five-dimensional charged black hole with a scalar field coupled to higher-order Euler densities in a conformally invariant manner. We give the semi-analytic calculation of greybody factors for the Hawking radiation. Our analysis shows that the Hawking radiation cascade from this five-dimensional black hole is extremely sparse. The charge enhances the sparsity of the Hawking radiation, while the conformally coupled scalar field reduces this sparsity.
The effect of a direct current field on the microparticle charge in the plasma afterglow
Energy Technology Data Exchange (ETDEWEB)
Wörner, L. [Max Planck Institute for extraterrestrial Physics, P.O. Box 1312, Giessenbachstr., 85741 Garching (Germany); Groupe de Recherches sur l' Energétique des Milieux Ionisés, UMR7344, CNRS, Univ. Orléans, F-45067 Orléans (France); Ivlev, A. V.; Huber, P.; Hagl, T.; Thomas, H. M.; Morfill, G. E. [Max Planck Institute for extraterrestrial Physics, P.O. Box 1312, Giessenbachstr., 85741 Garching (Germany); Couëdel, L. [Centre National de la Recherche Scientifique, Aix-Marseille-Université, Laboiratoire de Physique des Intéractions Ioniques et Moléculaires, UMR 7345, 13397 Marseille cedex 20 (France); Schwabe, M. [Max Planck Institute for extraterrestrial Physics, P.O. Box 1312, Giessenbachstr., 85741 Garching (Germany); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720 (United States); Mikikian, M.; Boufendi, L. [Groupe de Recherches sur l' Energétique des Milieux Ionisés, UMR7344, CNRS, Univ. Orléans, F-45067 Orléans (France); Skvortsov, A. [Yuri Gagarin Cosmonauts Training Center, RU-141160 Star City (Russian Federation); Lipaev, A. M.; Molotkov, V. I.; Petrov, O. F.; Fortov, V. E. [Joint Institute for High Temperatures, RU-125412 Moscow (Russian Federation)
2013-12-15
Residual charges of individual microparticles forming dense clouds were measured in a RF discharge afterglow. Experiments were performed under microgravity conditions on board the International Space Station, which ensured particle levitation inside the gas volume after the plasma switch-off. The distribution of residual charges as well as the spatial distribution of charged particles across the cloud were analyzed by applying a low-frequency voltage to the electrodes and measuring amplitudes of the resulting particle oscillations. Upon “free decharging” conditions, the charge distribution had a sharp peak at zero and was rather symmetric (with charges concentrated between −10e and +10e), yet positively and negatively charged particles were homogeneously distributed over the cloud. However, when decharging evolved in the presence of an external DC field (applied shortly before the plasma switch-off) practically all residual charges were positive. In this case, the overall charge distribution had a sharp peak at about +15e and was highly asymmetric, while the spatial distribution exhibited a significant charge gradient along the direction of the applied DC field.
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
A new united atom force field for adsorption of alkenes in zeolites
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
Gauge-invariant charged, monopole and dyon fields in gauge theories
International Nuclear Information System (INIS)
Froehlich, J.; Marchetti, P.A.
1999-01-01
We propose explicit recipes to construct the Euclidean Green functions of gauge-invariant charged, monopole and dyon fields in four-dimensional gauge theories whose phase diagram contains phases with deconfined electric and/or magnetic charges. In theories with only either abelian electric or magnetic charges, our construction is an Euclidean version of Dirac's original proposal, the magnetic dual of his proposal, respectively. Rigorous mathematical control is achieved for a class of abelian lattice theories. In theories where electric and magnetic charges coexist, our construction of Green functions of electrically or magnetically charged fields involves taking an average over Mandelstam strings or the dual magnetic flux tubes, in accordance with Dirac's flux quantization condition. We apply our construction to 't Hooft-Polyakov monopoles and Julia-Zee dyons. Connections between our construction and the semiclassical approach are discussed
Thermodynamic interpretation of the field equation of BTZ charged black hole near the horizon
International Nuclear Information System (INIS)
Larranaga, A.
2008-01-01
As is already known, a spacetime horizon acts like a boundary of a thermal system and we can associate with it notions such as temperature and entropy. Following the work of M. Akbar, in this paper we will show how it is possible to interpret the field equation of a charged BTZ black hole near the horizon as a thermodynamic identity dE=TdS+P r dA+ΦdQ$, where Φ is the electric potential and $Q$ is the electric charge of a BTZ black hole. These results indicate that the field equations for the charged BTZ black hole possess intrinsic thermodynamic properties near the horizon.
A Multiposture Locomotor Training Device with Force-Field Control
Directory of Open Access Journals (Sweden)
Jianfeng Sui
2014-11-01
Full Text Available This paper introduces a multiposture locomotor training device (MPLTD with a closed-loop control scheme based on joint angle feedback, which is able to overcome various difficulties resulting from mechanical vibration and the weight of trainer to achieve higher accuracy trajectory. By introducing the force-field control scheme used in the closed-loop control, the device can obtain the active-constrained mode including the passive one. The MPLTD is mainly composed of three systems: posture adjusting and weight support system, lower limb exoskeleton system, and control system, of which the lower limb exoskeleton system mainly includes the indifferent equilibrium mechanism with two degrees of freedom (DOF and the driving torque is calculated by the Lagrangian function. In addition, a series of experiments, the weight support and the trajectory accuracy experiment, demonstrate a good performance of mechanical structure and the closed-loop control.
New arrangements in force in the field of transport
Tom Wegelius
2006-01-01
Please take note of the following information concerning new arrangements in force in the field of transport: China: Regulations applying to wooden packaging materials as of 1st January 2006 As scheduled, China introduced standard ISPM No. 15 on 1st January 2006. This was officially confirmed in a letter from the Federal Minister for Consumer Protection, Food and Agriculture. Henceforth, China will apply the same conditions to the importation of wooden packaging materials as various other countries, including the United States, Mexico and Brazil. This means that items shipped to China in wooden packaging will no longer need to be accompanied by a certificate relating to the protection of plant species or other phytosanitary documents (such as heat treatment certificates). However, a guarantee that the wooden packaging complies with standard ISPM No. 15 will be required. Phase II of US regulations concerning wooden packaging material Phase II of regulations concerning the importation of wooden packaging ma...
International Nuclear Information System (INIS)
Brandt, R.A.; Neri, F.; Zwanziger, D.
1979-01-01
We establish the Lorentz invariance of the quantum field theory of electric and magnetic charge. This is a priori implausible because the theory is the second-quantized version of a classical field theory which is inconsistent if the minimally coupled charged fields are smooth functions. For our proof we express the generating functional for the gauge-invariant Green's functions of quantum electrodynamics: with or without magnetic charge: as a path integral over the trajectories of classical charged point particles. The electric-electric and electric-magnetic interactions contribute factors exp(JDJ) and exp(JD'K), where J and K are the electric and magnetic currents of classical point particles and D is the usual photon propagator. The propagator D' involves the Dirac string but exp(JD'K) depends on it only through a topological integer linking string and classical particle trajectories. The charge quantization condition e/sub i/g/sub j/ - g/sub i/e/sub j/ = integer then suffices to make the gauge-invariant Green's functions string independent. By implication our formulation shows that if the Green's functions of quantum electrodynamics are expressed as usual as functional integrals over classical charged fields, the smooth field configurations have measure zero and all the support of the Feynman measure lies on the trajectories of classical point particles
Charged Tori in Spherical Gravitational and Dipolar Magnetic Fields
Czech Academy of Sciences Publication Activity Database
Slaný, P.; Kovář, J.; Stuchlík, Z.; Karas, Vladimír
2013-01-01
Roč. 205, č. 1 (2013), 3/1-3/16 ISSN 0067-0049 R&D Projects: GA ČR(CZ) GC13-00070J Institutional support: RVO:67985815 Keywords : accretion * accretion disks * magnetic fields Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 14.137, year: 2013
Screening of the field of a static charge in an anisotropic magnetized plasma
International Nuclear Information System (INIS)
Arsenin, V.V.; Puzitskii, M.L.
1991-01-01
The field of a static charge placed in an equilibrium plasma is screened at a distance of the order of the Debye radius. Debye screening occurs both with and without an external magnetic field. This property also persists when the plasma is not an equilibrium plasma but the velocity distribution function of the particles is isotropic (the screening radius in this case contains the characteristic value of the energy instead of the temperature). The situation can change if the distribution is anisotropic. First, the drop in the field can become non-Debye. In particular, in an unmagnetized plasma some distribution functions are characterized by a power-law decrease of the field. Second, a static test charge induces a magnetic as well as an electrostatic field in an anisotropic plasma. In this communication the authors describe the anomalies of screening of the field of a static charge in a magnetized plasma. For definiteness they consider a situation (typical, e.g., of magnetic mirror systems) when the ionic component is anisotropic. The simplifications for the sake of computations are limited to the case of a charge which extends along the magnetic field and only harmonics much longer than the Debye length are significant in the Fourier expansion of the density of this charge in the longitudinal coordinate
Novel concepts in near-field optics: from magnetic near-field to optical forces
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
Lee, Chi M.; Schock, Harold J.
1988-01-01
Currently, the heat transfer equation used in the rotary combustion engine (RCE) simulation model is taken from piston engine studies. These relations have been empirically developed by the experimental input coming from piston engines whose geometry differs considerably from that of the RCE. The objective of this work was to derive equations to estimate heat transfer coefficients in the combustion chamber of an RCE. This was accomplished by making detailed temperature and pressure measurements in a direct injection stratified charge (DISC) RCE under a range of conditions. For each specific measurement point, the local gas velocity was assumed equal to the local rotor tip speed. Local physical properties of the fluids were then calculated. Two types of correlation equations were derived and are described in this paper. The first correlation expresses the Nusselt number as a function of the Prandtl number, Reynolds number, and characteristic temperature ratio; the second correlation expresses the forced convection heat transfer coefficient as a function of fluid temperature, pressure and velocity.
Effect of high magnetic fields on the charge density wave properties of KMo 6O 17
Rötger, A.; Dumas, J.; Marcus, J.; Schlenker, C.; Ulmet, J. P.; Audouard, A.; Askenazy, S.
1992-03-01
The electrical resistivity of the purple bronze KMo 6O 17 has been studied between 2 and 88 K with pulsed magnetic fields up to 35 T. Several anomalies are found on the curves Δρ/ρ(B) at different temperatures. The low field results are compared with previous measurements of susceptibility and magnetization. A phase diagram which may show a field displaced charge density wave instability and field induced transitions is proposed.
Study of electric field distorted by space charges under positive lightning impulse voltage
Wang, Zezhong; Geng, Yinan
2018-03-01
Actually, many insulation problems are related to electric fields. And measuring electric fields is an important research topic of high-voltage engineering. In particular, the electric field distortion caused by space charge is the basis of streamer theory, and thus quantitatively measuring the Poisson electric field caused by space charge is significant to researching the mechanism of air gap discharge. In this paper, we used our photoelectric integrated sensor to measure the electric field distribution in a 1-m rod-plane gap under positive lightning impulse voltage. To verify the reliability of this quantitative measurement, we compared the measured results with calculated results from a numerical simulation. The electric-field time domain waveforms on the axis of the 1-m rod-plane out of the space charge zone were measured with various electrodes. The Poisson electric fields generated by space charge were separated from the Laplace electric field generated by applied voltages, and the amplitudes and variations were measured for various applied voltages and at various locations. This work also supplies the feasible basis for directly measuring strong electric field under high voltage.
Modal description of longitudinal space-charge fields in pulse-driven free-electron devices
Directory of Open Access Journals (Sweden)
Yu. Lurie
2010-05-01
Full Text Available In pulsed-beam free-electron devices, longitudinal space-charge fields result in collective effects leading to an expansion of short electron bunches along their trajectory. This effect restricts an application of intense ultrashort electron pulses in free-electron radiation sources. A careful theoretical treatment is required in order to achieve an accurate description of the self-fields and the resulted electron beam dynamics. In this paper, longitudinal space-charge fields are considered in the framework of a three-dimensional, space-frequency approach. The model is based on the expansion of the total electromagnetic field (including self-fields in terms of transverse eigenmodes of the (cold cavity, in which the field is excited and propagates. The electromagnetic field, originally obtained in the model as a solution of the wave equation, is shown to satisfy also Gauss’s law. We applied the theory to derive an analytical expression for the longitudinal electric field of a pointlike charge, moving along a waveguide at a constant velocity. This enables consideration and study of the role played by different terms of the resulted expressions, such as components arising from forward and backward waves, propagating waves, and under cutoff frequencies, and so on. Possible simplifications in evaluation of longitudinal space-charge fields are discussed.
Phenomena of charged particles transport in variable magnetic fields
International Nuclear Information System (INIS)
Savane, Sy Y.; Faza Barry, M.; Vladmir, L.; Diaby, I.
2002-11-01
This present work is dedicated to the study of the dynamical phenomena for the transport of ions in the presence of variable magnetic fields in front of the Jupiter wave shock. We obtain the spectrum of the accelerated ions and we study the conditions of acceleration by solving the transport equation in the planetocentric system. We discuss the theoretical results obtained and make a comparison with the experimental parameters in the region of acceleration behind the Jupiter wave shock. (author)
Electrostatic fields and charged particle acceleration in laser produced plasmas
International Nuclear Information System (INIS)
Hora, H.
1983-01-01
Some new aspects pioneered recently by Alfven in the theory of cosmic plasmas, indicate the possibility of a new treatment of the action of electrostatic double layers in the periphery of an expanding laser produced plasma. The thermally produced electrostatic double layer which has been re-derived for a homogeneous plasma shows that a strong upshift of ion energies is possible, in agreement with experiments. The number of accelerated ions is many orders of magnitude smaller than observed at keV and MeV energies. The nonlinear force acceleration could explain the number and energy of the observed fast ions. It is shown, however, that electrostatic double layers can be generated which should produce super-fast ions. A derivation of the spread double layers in the case of inhomogeneous plasmas is presented. It is concluded that the hydrodynamically expected multi GeV heavy ions for 10 TW laser pulses should produce super-fast ions up to the TeV range. Further conclusions are drawn from the electrostatically measured upshifted (by 300 keV) DT fusion alphas from laser compressed plasma. An analysis of alpha spectra attempts to distinguish between different models of the stopping power in the plasmas. The analysis preliminarily arrives at a preference for the collective model. (author)
Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration
DEFF Research Database (Denmark)
Maciejewski, A.; Pasenkiewicz-Gierula, M.; Cramariuc, O.
2014-01-01
validation, and it is also one of the highly important and abundant lipid types, e.g., in lung surfactant. Overall, PCs have not been previously parametrized in the OPLS-AA force field; thus, there is a need to derive its bonding and nonbonding parameters for both the polar and nonpolar parts of the molecule....... In the present study, we determined the parameters for torsion angles in the phosphatidylcholine and glycerol moieties and in the acyl chains, as well the partial atomic charges. In these calculations, we used three methods: (1) Hartree-Fock (HF), (2) second order Moller-Plesset perturbation theory (MP2), and (3...... one was found to be able to satisfactorily reproduce experimental data for the lipid bilayer. The successful DPPC model was obtained from MP2 calculations in an implicit polar environment (PCM)....
Schottky’s conjecture, field emitters, and the point charge model
Directory of Open Access Journals (Sweden)
Kevin L. Jensen
2016-06-01
Full Text Available A Point Charge Model of conical field emitters, in which the emitter is defined by an equipotential surface of judiciously placed charges over a planar conductor, is used to confirm Schottky’s conjecture that field enhancement factors are multiplicative for a small protrusion placed on top of a larger base structure. Importantly, it is shown that Schottky’s conjecture for conical / ellipsoidal field emitters remains unexpectedly valid even when the dimensions of the protrusion begin to approach the dimensions of the base structure. The model is analytic and therefore the methodology is extensible to other configurations.
Charge transfer to a dielectric target by guided ionization waves using electric field measurements
Slikboer, E.T.; Garcia-Caurel, E.; Guaitella, O.; Sobota, A.
2017-01-01
A kHz-operated atmospheric pressure plasma jet is investigated by measuring charge transferred to a dielectric electro-optic surface (BSO crystal) allowing for the measurement of electric field by exploiting the Pockels effect. The electric field values, distribution of the surface discharge and
Charge and spin current oscillations in a tunnel junction induced by magnetic field pulses
Energy Technology Data Exchange (ETDEWEB)
Dartora, C.A., E-mail: cadartora@eletrica.ufpr.br [Electrical Engineering Department, Federal University of Parana (UFPR), C.P. 19011 Curitiba, 81.531-970 PR (Brazil); Nobrega, K.Z., E-mail: bzuza1@yahoo.com.br [Federal Institute of Education, Science and Technolgy of Maranhão (IFMA), Av. Marechal Castelo Branco, 789, São Luís, 65.076-091 MA (Brazil); Cabrera, G.G., E-mail: cabrera@ifi.unicamp.br [Instituto de Física ‘Gleb Wataghin’, Universidade Estadual de Campinas (UNICAMP), C.P. 6165, Campinas 13.083-970 SP (Brazil)
2016-08-15
Usually, charge and spin transport properties in tunnel junctions are studied in the DC bias regime and/or in the adiabatic regime of time-varying magnetic fields. In this letter, the temporal dynamics of charge and spin currents in a tunnel junction induced by pulsed magnetic fields is considered. At low bias voltages, energy and momentum of the conduction electrons are nearly conserved in the tunneling process, leading to the description of the junction as a spin-1/2 fermionic system coupled to time-varying magnetic fields. Under the influence of pulsed magnetic fields, charge and spin current can flow across the tunnel junction, displaying oscillatory behavior, even in the absence of DC bias voltage. A type of spin capacitance function, in close analogy to electric capacitance, is predicted.
The charged black-hole bomb: A lower bound on the charge-to-mass ratio of the explosive scalar field
Hod, Shahar
2016-04-01
The well-known superradiant amplification mechanism allows a charged scalar field of proper mass μ and electric charge q to extract the Coulomb energy of a charged Reissner-Nordström black hole. The rate of energy extraction can grow exponentially in time if the system is placed inside a reflecting cavity which prevents the charged scalar field from escaping to infinity. This composed black-hole-charged-scalar-field-mirror system is known as the charged black-hole bomb. Previous numerical studies of this composed physical system have shown that, in the linearized regime, the inequality q / μ > 1 provides a necessary condition for the development of the superradiant instability. In the present paper we use analytical techniques to study the instability properties of the charged black-hole bomb in the regime of linearized scalar fields. In particular, we prove that the lower bound q/μ>√{rm /r- - 1/ rm /r+ - 1 } provides a necessary condition for the development of the superradiant instability in this composed physical system (here r± are the horizon radii of the charged Reissner-Nordström black hole and rm is the radius of the confining mirror). This analytically derived lower bound on the superradiant instability regime of the composed black-hole-charged-scalar-field-mirror system is shown to agree with direct numerical computations of the instability spectrum.
The motion of a charged black hole in an electromagnetic field
International Nuclear Information System (INIS)
Bicak, J.; Cambridge Univ.
1980-01-01
The motion of a charged black hole in a weak, asymptotically uniform electric field is analysed by using the Hamiltonian formalism for coupled electromagnetic and gravitational perturbations of the Reissner-Nordstrom space-time. The hole is shown to accelerate with respect to a distant inertial observer according to Newton's law. The relation of the approximate solution obtained to the exact solution of Ernst, representing the charged C-metric without nodal singularity, is then clarified. (author)
Transverse Motion of a Particle with an Oscillating Charge and Variable Mass in a Magnetic Field
Alisultanov, Z. Z.; Ragimkhanov, G. B.
2018-03-01
The problem of motion of a particle with an oscillating electric charge and variable mass in an uniform magnetic field has been solved. Three laws of mass variation have been considered: linear growth, oscillations, and stepwise growth. Analytical expressions for the particle velocity at different time dependences of the particle mass are obtained. It is established that simultaneous consideration of changes in the mass and charge leads to a significant change in the particle trajectory.
Charge-density depinning at metal contacts of graphene field-effect transistors
Nouchi, Ryo; Tanigaki, Katsumi
2010-01-01
An anomalous distortion is often observed in the transfer characteristics of graphene field-effect transistors. We fabricate graphene transistors with ferromagnetic metal electrodes, which reproducibly display distorted transfer characteristics, and show that the distortion is caused by metal-graphene contacts with no charge-density pinning effect. The pinning effect, where the gate voltage cannot tune the charge density of graphene at the metal electrodes, has been experimentally observed; h...
The effects of electromagnetic space-charge fields in RF photocathode guns
International Nuclear Information System (INIS)
Park, C.S.; Hess, M.
2010-01-01
In high-brightness rf photocathode guns, the effects of space-charge are important for electron bunches with high bunch charge. In an effort to accurately simulate the effects of these space-charge fields without the presence of numerical grid dispersion, a Green's function based code called IRPSS (Indiana Rf Photocathode Source Simulator) was developed. In this paper, we show the results of numerical simulations of the Argonne Wakefield Accelerator photocathode gun using IRPSS, and compare them with the results of an electrostatic Green's function version of IRPSS.
Charge symmetry of the nuclear force as off-shell constraint
International Nuclear Information System (INIS)
Sauer, P.U.
1975-01-01
Off-shell changes are generated in the 1 S 0 nucleon-nucleon interaction using the Reid soft-core potential and unitary transformations of short range. Charge symmetry is assumed for the nuclear force. The same off-shell variations of the Reid potential are employed as the hadronic part of the proton-proton interaction and as neutron-neutron interaction. The Reid potential fits the experimental proton-proton data. It also accounts for the neutron-neutron scattering length with satisfying accuracy. The off-shell behavior of the Reid potential is varied in two different ways. First, off-shell changes consistent with the experimental proton-proton data can be selected. (auth) are performed which preserve the fit to the proton-proton data. Most transformed potentials of the type attempted here are unable to yield the correct experimental value of the neutron-neutron scattering length and have to be rejected. A simple practical rule is given according to which the off-shell changes consistent with the neutron-neutron scattering length can be selected. Second, off-shell changes are performed which leave the neutron-neutron scattering length unaltered. Transformed potentials of this type have usually been employed in nuclear-structure calculations. The potentials which exhibit large off-shell effects in nuclear structure are unable to account for the experimental proton-proton data. Their off-shell effects are therefore of no physical significance, and the potentials have to be rejected. A simple practical rule is given according to which the off-shell changes consistent with the experimental proton-proton data can be selected. (U.S.)
International Acquisitons in Multinacionals: Under a Force Field
Directory of Open Access Journals (Sweden)
Américo da Costa Ramos Filho
2010-12-01
Full Text Available The purpose of this essay is to debate the performance of multinational companies concerning the management alternatives of their foreign unities, especially the ones derived from acquisitions, with consequences on the interaction between the headquarters and its subsidiaries or colligates and the managerial learning and knowledge associated to this process. First the problematic of internationalized companies by foreign direct investments – FDI’s, mainly by acquisitions and strategic alliances, is discussed. The intensity of the assimilation and interchange of values and practices within organizations in interacting process is stressed, including a set of typologies derived from the existing related literature. After this, a more specific approach about intra and interorganization aspects of the multinationals is performed, related to strategies, competences and roles of headquarters and subsidiaries, as well as their impact on the knowledge flux and its derived learning modes, evolving a established typologies set. The next step is to discuss two visions about the opposition between the universal and the particular in international management, with global and contextual aspects: a convergence-divergence opposition, like a force field, impacting on the knowledge transfer. Finally, some concluding comments are made, emphasizing, for the purpose of contribution, another type of multinationals typology relating the convergence-divergence duality to the organizational and national levels, as well the positioning of the companies in the resulted matrix.
Quantum mechanical force fields for condensed phase molecular simulations
Giese, Timothy J.; York, Darrin M.
2017-09-01
Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.
Phase space properties of charged fields in theories of local observables
International Nuclear Information System (INIS)
Buchholz, D.; D'Antoni, C.
1994-10-01
Within the setting of algebraic quantum field theory a relation between phase-space properties of observables and charged fields is established. These properties are expressed in terms of compactness and nuclarity conditions which are the basis for the characterization of theories with physically reasonable causal and thermal features. Relevant concepts and results of phase space analysis in algebraic qunatum field theory are reviewed and the underlying ideas are outlined. (orig.)
Model of electric field-induced charge disordering in praseodymium manganites
International Nuclear Information System (INIS)
Lapinskas, S.; Tornau, E.E.; Semiconductor Physics Inst., Vilnius
2001-01-01
We propose a model for an electric field-driven transition from the ordered NaCl-type phase to the disordered phase. Such a transition might be a prototype of charge disordering transition observed in Pr 1-c Ca c MnO 3 . We assume the lattice-gas model and hopping conductivity of charge carriers. The solution of this model, performed by the Monte Carlo method, demonstrates that considerably high electric field can disorder well-ordered phases. The comparison with the data for charge disordering in Pr 1-c Ca c MnO 3 shows that required fields are much too high. We analyze the obtained results trying to determine a possible scenario for conductivity in Pr 1-c Ca c MnO 3 . (orig.)
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.
Field collapse due to band-tail charge in amorphous silicon solar cells
Energy Technology Data Exchange (ETDEWEB)
Wang, Qi; Crandall, R.S. [National Renewable Energy Lab., Golden, CO (United States); Schiff, E.A. [Syracuse Univ., NY (United States)
1996-05-01
It is common for the fill factor to decrease with increasing illumination intensity in hydrogenated amorphous silicon solar cells. This is especially critical for thicker solar cells, because the decrease is more severe than in thinner cells. Usually, the fill factor under uniformly absorbed red light changes much more than under strongly absorbed blue light. The cause of this is usually assumed to arise from space charge trapped in deep defect states. The authors model this behavior of solar cells using the Analysis of Microelectronic and Photonic Structures (AMPS) simulation program. The simulation shows that the decrease in fill factor is caused by photogenerated space charge trapped in the band-tail states rather than in defects. This charge screens the applied field, reducing the internal field. Owing to its lower drift mobility, the space charge due to holes exceeds that due to electrons and is the main cause of the field screening. The space charge in midgap states is small compared with that in the tails and can be ignored under normal solar-cell operating conditions. Experimentally, the authors measured the photocapacitance as a means to probe the collapsed field. They also explored the light intensity dependence of photocapacitance and explain the decrease of FF with the increasing light intensity.
Neutral and charged scalar mesons, pseudoscalar mesons, and diquarks in magnetic fields
Liu, Hao; Wang, Xinyang; Yu, Lang; Huang, Mei
2018-04-01
We investigate both (pseudo)scalar mesons and diquarks in the presence of external magnetic field in the framework of the two-flavored Nambu-Jona-Lasinio (NJL) model, where mesons and diquarks are constructed by infinite sum of quark-loop chains by using random phase approximation. The polarization function of the quark-loop is calculated to the leading order of 1 /Nc expansion by taking the quark propagator in the Landau level representation. We systematically investigate the masses behaviors of scalar σ meson, neutral and charged pions as well as the scalar diquarks, with respect to the magnetic field strength at finite temperature and chemical potential. It is shown that the numerical results of both neutral and charged pions are consistent with the lattice QCD simulations. The mass of the charge neutral pion keeps almost a constant under the magnetic field, which is preserved by the remnant symmetry of QCD ×QED in the vacuum. The mass of the charge neutral scalar σ is around two times quark mass and increases with the magnetic field due to the magnetic catalysis effect, which is an typical example showing that the polarized internal quark structure cannot be neglected when we consider the meson properties under magnetic field. For the charged particles, the one quark-antiquark loop contribution to the charged π± increases essentially with the increase of magnetic fields due to the magnetic catalysis of the polarized quarks. However, the one quark-quark loop contribution to the scalar diquark mass is negative comparing with the point-particle result and the loop effect is small.
Charge symmetry of electron wave functions in a quantized electromagnetic wave field
Energy Technology Data Exchange (ETDEWEB)
Fedorov, M V [AN SSSR, Moscow. Fizicheskij Inst.
1975-01-01
An attempt to clear up the reasons of the electron charge symmetry violation in the quantum wave field was made in this article. For this purpose the connection between the Dirac equation and the electron wave functions in the external field with the exact equation of quantum electrodynamics is established. Attention is paid to the fact that a number of equations for single-electron wave functions can be used in the framework of the same assumptions. It permits the construction of the charge-symmetric solutions in particular.
Topological charge on the lattice: a field theoretical view of the geometrical approach
International Nuclear Information System (INIS)
Rastelli, L.; Rossi, P.; Vicari, E.
1997-01-01
We construct sequences of ''field theoretical'' lattice topological charge density operators which formally approach geometrical definitions in 2D CP N-1 models and 4D SU(N) Yang-Mills theories. The analysis of these sequences of operators suggests a new way of looking at the geometrical method, showing that geometrical charges can be interpreted as limits of sequences of field theoretical (analytical) operators. In perturbation theory, renormalization effects formally tend to vanish along such sequences. But, since the perturbative expansion is asymptotic, this does not necessarily lead to well-behaved geometrical limits. It indeed leaves open the possibility that non-perturbative renormalizations survive. (orig.)
Shvets, G
2002-01-01
The interaction between circularly polarized (CP) radiation and charged particles can lead to generation of magnetic field through an inverse Faraday effect. The spin of the circularly polarized electromagnetic wave can be converted into the angular momentum of the charged particles so long as there is dissipation. We demonstrate this by considering two mechanisms of angular momentum absorption relevant for laser-plasma interactions: electron-ion collisions and ionization. The precise dissipative mechanism, however, plays a role in determining the efficiency of the magnetic field generation.
Avetissian, Hamlet
2006-01-01
This book covers a large class of fundamental investigations into Relativistic Nonlinear Electrodynamics. It explores the interaction between charged particles and strong laser fields, mainly concentrating on contemporary problems of x-ray lasers, new type small set-up high-energy accelerators of charged particles, as well as electron-positron pair production from super powerful laser fields of relativistic intensities. It will also discuss nonlinear phenomena of threshold nature that eliminate the concurrent inverse processes in the problems of Laser Accelerator and Free Electron Laser, thus creating new opportunities for solving these problems.
Fractional charges in external field problems and the inverse scattering method
International Nuclear Information System (INIS)
Grosse, H.; Opelt, G.
1986-01-01
Motivated by recent studies of the quantization of fermions interacting with external soliton fields, we construct all reflectionless potentials for the one-dimensional Dirac operator, which are solitons of coupled MKdV equations. The charge of the fermion field in presence of these solitons varies continuously. For the N-soliton solutions it becomes the sum of the charges of the individual problems. The questions of unitary equivalence of representations of the CAR as well as the implementability of gauge transformations are studied for specific examples. (Author)
International Nuclear Information System (INIS)
G. Shvets; N.J. Fisch; J.-M. Rax
2002-01-01
The interaction between circularly polarized (CP) radiation and charged particles can lead to generation of magnetic field through an inverse Faraday effect. The spin of the circularly polarized electromagnetic wave can be converted into the angular momentum of the charged particles so long as there is dissipation. We demonstrate this by considering two mechanisms of angular momentum absorption relevant for laser-plasma interactions: electron-ion collisions and ionization. The precise dissipative mechanism, however, plays a role in determining the efficiency of the magnetic field generation
Quantum dynamics of an electric charge in an oscillating pulsed magnetic field
International Nuclear Information System (INIS)
Oliveira, I.S.; Guimaraes, A.P.; Silva, X.A. da
1996-11-01
The motion of a charged particle under the action of a time-dependent oscillating magnetic field has been investigated. For one and two magnetic pulses were obtained analytical expressions for the free current decay and current echo in agreement with a recently proposed classical description of electrical current in fields E and B. When the resonance condition is achieved, the axis of quantization is turned over by 90 degrees. The results suggest a magnetic pulsed resonant method to separate charged particles in a beam. (author). 12 refs
Dark sector impact on gravitational collapse of an electrically charged scalar field
Energy Technology Data Exchange (ETDEWEB)
Nakonieczna, Anna [Institute of Physics, Maria Curie-Skłodowska University,Plac Marii Curie-Skłodowskiej 1, 20-031 Lublin (Poland); Institute of Agrophysics, Polish Academy of Sciences,Doświadczalna 4, 20-290 Lublin (Poland); Rogatko, Marek [Institute of Physics, Maria Curie-Skłodowska University,Plac Marii Curie-Skłodowskiej 1, 20-031 Lublin (Poland); Nakonieczny, Łukasz [Institute of Theoretical Physics, Faculty of Physics, University of Warsaw,Pasteura 5, 02-093 Warszawa (Poland)
2015-11-04
Dark matter and dark energy are dominating components of the Universe. Their presence affects the course and results of processes, which are driven by the gravitational interaction. The objective of the paper was to examine the influence of the dark sector on the gravitational collapse of an electrically charged scalar field. A phantom scalar field was used as a model of dark energy in the system. Dark matter was modeled by a complex scalar field with a quartic potential, charged under a U(1)-gauge field. The dark components were coupled to the electrically charged scalar field via the exponential coupling and the gauge field-Maxwell field kinetic mixing, respectively. Complete non-linear simulations of the investigated process were performed. They were conducted from regular initial data to the end state, which was the matter dispersal or a singularity formation in a spacetime. During the collapse in the presence of dark energy dynamical wormholes and naked singularities were formed in emerging spacetimes. The wormhole throats were stabilized by the violation of the null energy condition, which occurred due to a significant increase of a value of the phantom scalar field function in its vicinity. The square of mass parameter of the dark matter scalar field potential controlled the formation of a Cauchy horizon or wormhole throats in the spacetime. The joint impact of dark energy and dark matter on the examined process indicated that the former decides what type of an object forms, while the latter controls the amount of time needed for the object to form. Additionally, the dark sector suppresses the natural tendency of an electrically charged scalar field to form a dynamical Reissner-Nordström spacetime during the gravitational collapse.
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.
Direct observation of single-charge-detection capability of nanowire field-effect transistors.
Salfi, J; Savelyev, I G; Blumin, M; Nair, S V; Ruda, H E
2010-10-01
A single localized charge can quench the luminescence of a semiconductor nanowire, but relatively little is known about the effect of single charges on the conductance of the nanowire. In one-dimensional nanostructures embedded in a material with a low dielectric permittivity, the Coulomb interaction and excitonic binding energy are much larger than the corresponding values when embedded in a material with the same dielectric permittivity. The stronger Coulomb interaction is also predicted to limit the carrier mobility in nanowires. Here, we experimentally isolate and study the effect of individual localized electrons on carrier transport in InAs nanowire field-effect transistors, and extract the equivalent charge sensitivity. In the low carrier density regime, the electrostatic potential produced by one electron can create an insulating weak link in an otherwise conducting nanowire field-effect transistor, modulating its conductance by as much as 4,200% at 31 K. The equivalent charge sensitivity, 4 × 10(-5) e Hz(-1/2) at 25 K and 6 × 10(-5) e Hz(-1/2) at 198 K, is orders of magnitude better than conventional field-effect transistors and nanoelectromechanical systems, and is just a factor of 20-30 away from the record sensitivity for state-of-the-art single-electron transistors operating below 4 K (ref. 8). This work demonstrates the feasibility of nanowire-based single-electron memories and illustrates a physical process of potential relevance for high performance chemical sensors. The charge-state-detection capability we demonstrate also makes the nanowire field-effect transistor a promising host system for impurities (which may be introduced intentionally or unintentionally) with potentially long spin lifetimes, because such transistors offer more sensitive spin-to-charge conversion readout than schemes based on conventional field-effect transistors.
Analytical study of a Kerr-Sen black hole and a charged massive scalar field
Bernard, Canisius
2017-11-01
It is reported that Kerr-Newman and Kerr-Sen black holes are unstable to perturbations of charged massive scalar field. In this paper, we study analytically the complex frequencies which characterize charged massive scalar fields in a near-extremal Kerr-Sen black hole. For near-extremal Kerr-Sen black holes and for charged massive scalar fields in the eikonal large-mass M ≫μ regime, where M is the mass of the black hole, and μ is the mass of the charged scalar field, we have obtained a simple expression for the dimensionless ratio ωI/(ωR-ωc) , where ωI and ωR are, respectively, the imaginary and real parts of the frequency of the modes, and ωc is the critical frequency for the onset of super-radiance. We have also found our expression is consistent with the result of Hod [Phys. Rev. D 94, 044036 (2016), 10.1103/PhysRevD.94.044036] for the case of a near-extremal Kerr-Newman black hole and the result of Zouros and Eardly [Ann. Phys. (N.Y.) 118, 139 (1979), 10.1016/0003-4916(79)90237-9] for the case of neutral scalar fields in the background of a near-extremal Kerr black hole.
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
Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
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...
Interaction between benzenedithiolate and gold: Classical force field for chemical bonding
Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.
2005-06-01
We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.
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)
Sterpone, Fabio; Nguyen, Phuong H; Kalimeri, Maria; Derreumaux, Philippe
2013-10-08
We have derived new effective interactions that improve the description of ion-pairs in the OPEP coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all atom simulations by targeting the radial distribution function of the distance between the center of mass of the side-chains. The new potentials have been tested on several systems that differ in structural properties, thermodynamic stabilities and number of ion-pairs. Our modeling, by refining the packing of the charged amino-acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions.
Transition from Fowler-Nordheim field emission to space charge limited current density
International Nuclear Information System (INIS)
Feng, Y.; Verboncoeur, J. P.
2006-01-01
The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response
ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)
Spearing, Dane R.
1994-05-01
ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.
Plasma current sustained by fusion charged particles in a field reversed configuration
International Nuclear Information System (INIS)
Berk, H.L.; Momota, H.; Tajima, T.
1987-04-01
The distribution of energetic charged particles generated by thermonuclear fusion reactions in a field reversed configuration (FRC) are studied analytically and numerically. A fraction of the charged fusion products escapes directly while the others are trapped to form a directed particle flow parallel to the plasma current. It is shown that the resultant current density produced by these fusion charged particles can be comparable to background plasma current density that produces the original field reversed configuration in a D- 3 He reactor. Self-consistent equilibria arising from the currents of the background plasma and proton fusion products are constructed where the Larmor radius of the fusion product is of arbitrary size. Reactor relevant parameters are examined, such as how the fusion reactivity rate varies as a result of supporting the pressure associated with the fusion products. We also model the synchrotron emission from various pressure profiles and quantitatively show how synchrotron losses vary with different pressure profiles in an FRC configuration
Directory of Open Access Journals (Sweden)
Cristina Stancu
2009-10-01
Full Text Available A computation method of the electricfield and ionic space charge density in planeinsulations with water trees (using a ComsolMultiphysics software and the thermal step currents(Im(t measured with Thermal Step Method ispresented. A parabolic spatial variation of volumecharge density, an exponential spatial variation ofthe electric permittivity ε and a linear dependency ofε and the temperature coefficient of permittivity αεwith the average water concentration in trees, areconsidered. For a water tree with a known length,different values of charge density are consideredand the electric field and the thermal step currentsIc(t are calculated. The currents Ic(t and Im(t arecompared and the volume of charge density andelectric field for which Ic(t is identical with Im(t arekept.
International Nuclear Information System (INIS)
Belendez, A.; Fernandez, E.; Rodes, J.J.; Fuentes, R.; Pascual, I.
2009-01-01
The harmonic balance method is used to construct approximate frequency-amplitude relations and periodic solutions to an oscillating charge in the electric field of a ring. By combining linearization of the governing equation with the harmonic balance method, we construct analytical approximations to the oscillation frequencies and periodic solutions for the oscillator. To solve the nonlinear differential equation, firstly we make a change of variable and secondly the differential equation is rewritten in a form that does not contain the square-root expression. The approximate frequencies obtained are valid for the complete range of oscillation amplitudes and excellent agreement of the approximate frequencies and periodic solutions with the exact ones are demonstrated and discussed
Visualization of Cerenkov radiation and the fields of a moving charge
International Nuclear Information System (INIS)
Pfeifer, Robert N C; Nieminen, Timo A
2006-01-01
For some physics students, the concept of a particle travelling faster than the speed of light holds endless fascination, and Cerenkov radiation is a visible consequence of a charged particle travelling through a medium at locally superluminal velocities. The Heaviside-Feynman equations for calculating the magnetic and electric fields of a moving charge have been known for many decades, but it is only recently that the computing power to plot the fields of such a particle has become readily available for student use. This paper investigates and illustrates the calculation of Maxwell's D field in homogeneous isotropic media for arbitrary, including superluminal, constant velocity, and uses the results as a basis for discussing energy transfer in the electromagnetic field
The electrically charged BTZ black hole with self (anti-self) dual Maxwell field
International Nuclear Information System (INIS)
Kamata, M.; Koikawa, T.
1995-04-01
The Einstein-Maxwell equations with a negative cosmological constant Λ in 2 + 1 spacetime dimensions discussed by Banados, Teitelboim and Zanelli are solved by assuming a self (anti-self) dual equation E r-circumflex = ± B -circumflex , which is imposed on the orthonormal basis components of the electric field E r-circumflex and the magnetic field B -circumflex . This solution describes an electrically charged extra black hole with mass M=8πGQ 2 e , angular momentum J = ±8πGQ 2 e / modul Λ 1/2 and electric charge Q e . Although the coordinate components of the electric field E r and the magnetic field B have singularities on the horizon at r (4πGQ 2 e / modul Λ) 1/2 , the spacetime has the same value of constant negative curvature R = 6Λ as that of Banados et al. (author). 5 refs
Abdullaev, Sadrilla
2014-01-01
This is the first book to systematically consider the modern aspects of chaotic dynamics of magnetic field lines and charged particles in magnetically confined fusion plasmas. The analytical models describing the generic features of equilibrium magnetic fields and magnetic perturbations in modern fusion devices are presented. It describes mathematical and physical aspects of onset of chaos, generic properties of the structure of stochastic magnetic fields, transport of charged particles in tokamaks induced by magnetic perturbations, new aspects of particle turbulent transport, etc. The presentation is based on the classical and new unique mathematical tools of Hamiltonian dynamics, like the action--angle formalism, classical perturbation theory, canonical transformations of variables, symplectic mappings, the Poincaré-Melnikov integrals. They are extensively used for analytical studies as well as for numerical simulations of magnetic field lines, particle dynamics, their spatial structures and statisti...
Slightly uneven electric field trigatron employed in tens of microseconds charging time.
Lin, Jiajin; Yang, Jianhua; Zhang, Jiande; Zhang, Huibo; Yang, Xiao
2014-09-01
To solve the issue of operation instability for the trigatron switch in the application of tens of microseconds or even less charging time, a novel trigatron spark gap with slightly uneven electric field was presented. Compared with the conventional trigatron, the novel trigatron was constructed with an obvious field enhancement on the edge of the opposite electrode. The selection of the field enhancement was analyzed based on the theory introduced by Martin. A low voltage trigatron model was constructed and tested on the tens of microseconds charging time platform. The results show that the character of relative range was improved while the trigger character still held a high level. This slightly uneven electric field typed trigatron is willing to be employed in the Tesla transformer - pulse forming line system.
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.
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.
An algebraic approach for a charged particle in a certain magnetic field
International Nuclear Information System (INIS)
Setare, Mohammad R; Olfati, Ghafar
2007-01-01
The properties of the charged particle in a certain varying magnetic field are outlined. A realization of the creation and annihilation operators for the wavefunctions is studied. It is shown that these operators satisfy the commutation relation of an SU(1,1) group. The closed analytical expressions for the matrix elements of different function ρ and ρ(d/dρ) are evaluated
Particle-like representation for the field of a moving point charge in nonlinear electrodynamics
International Nuclear Information System (INIS)
Gitman, D M; Shabad, A E; Shishmarev, A A
2017-01-01
In a simple nonlinear model stemming from quantum electrodynamics wherein the pointlike charge has finite field-self-energy, we demonstrate that the latter can be presented as a soliton with its energy–momentum vector satisfying the standard mechanical relation characteristic of a free moving massive relativistic particle. (paper)
Infinity subtraction in a quantum field theory of charges and monopoles
International Nuclear Information System (INIS)
Panagiotakopoulos, C.
1982-03-01
Subtraction of ultraviolet infinities in Zwanziger's local quantum field theory of charges and monopoles is described. It involves an infinite number of graphs. The whole programme rests on the assumption that the infinite summations involved do not give rise to pathological situations and the Ward identities are satisfied even after the string cancellations. The resulting finite theory is Lorentz invariant. (author)
Fermion bound states in the Kerr-Newman field with magnetic charge
International Nuclear Information System (INIS)
Gal'tsov, D.V.; Ershov, A.A.
1987-01-01
Approximate solutions of Dirac equations for 1/2 spin charged particles in the Kerr-Newman field are constructed. An equation for quasistationary states energy, taking account of their possible decay due to tunnelling in the black hole, is obtained. A problem of existence of zero modes is discussed
Berry phase in superconducting charge qubits interacting with a cavity field
International Nuclear Information System (INIS)
Abdel-Aty, Mahmoud
2009-01-01
We propose a method for analyzing Berry phase for a multi-qubit system of superconducting charge qubits interacting with a microwave field. By suitably choosing the system parameters and precisely controlling the dynamics, novel connection found between the Berry phase and entanglement creations.
Lie symmetries for charged particles in the presence of a general electromagnetic field
International Nuclear Information System (INIS)
Medeiros Ritter, Oswaldo de.
1991-10-01
We discuss the Lie method and apply it to differential equations obtaining their symmetries. We also discuss methods of how to obtain first integrals from these symmetries. We apply these methods to some interesting physical problems, all of them involving charged particles in electromagnetic fields. (author). 77 refs
International Nuclear Information System (INIS)
Niu, Keishiro; Shimojo, Takashi.
1978-02-01
Increase in kinetic energy of a charged particle, affected by an electrostatic wave propagating perpendicularly to a uniform magnetic field, is obtained for both the initial and later stages. Detrapping time of the particle from the potential dent of the electrostatic wave and energy increase during trapping of the particle is analytically derived. Numerical simulations are carried out to support theoretical results. (auth.)
International Nuclear Information System (INIS)
Radeka, V.; Rescia, S.; Rehn, L.A.; Manfredi, P.F.; Speziali, V.
1991-11-01
The outstanding noise and radiation hardness characteristics of epitaxial-channel junction field-effect transistors (JFET) suggest that a monolithic preamplifier based upon them may be able to meet the strict specifications for calorimetry at high luminosity colliders. Results obtained so far with a buried layer planar technology, among them an entire monolithic charge-sensitive preamplifier, are described
New stable multiply charged negative atomic ions in linearly polarized superintense laser fields
International Nuclear Information System (INIS)
Wei Qi; Kais, Sabre; Moiseyev, Nimrod
2006-01-01
Singly charged negative atomic ions exist in the gas phase and are of fundamental importance in atomic and molecular physics. However, theoretical calculations and experimental results clearly exclude the existence of any stable doubly-negatively-charged atomic ion in the gas phase, only one electron can be added to a free atom in the gas phase. In this report, using the high-frequency Floquet theory, we predict that in a linear superintense laser field one can stabilize multiply charged negative atomic ions in the gas phase. We present self-consistent field calculations for the linear superintense laser fields needed to bind extra one and two electrons to form He - , He 2- , and Li 2- , with detachment energies dependent on the laser intensity and maximal values of 1.2, 0.12, and 0.13 eV, respectively. The fields and frequencies needed for binding extra electrons are within experimental reach. This method of stabilization is general and can be used to predict stability of larger multiply charged negative atomic ions
Electric field of not completely symmetric systems earthed sphere-uniformly charged dielectric plan
International Nuclear Information System (INIS)
Vila, F.
1994-07-01
In this paper we study theoretically the electric field in the not completely symmetric system, earthed metallic sphere-uniformly charged dielectric plan, for sphere surface points situated in the plan that contains sphere's center and vertical symmetry axe of dielectric plan. (author). 11 refs, 1 fig
Light-induced space-charge fields for the structuration of dielectric materials
International Nuclear Information System (INIS)
Eggert, H.A.
2006-11-01
Light-induced space-charge fields in lithium-niobate crystals are used for patterning of dielectric materials. This includes tailored ferroelectric domains in the bulk of the crystal, different sorts of micro and nanoparticles on a crystal surface, as well as poling of electrooptic chromophores. A stochastical model is introduced, which can describe the spatial inhomogeneous domain inversion. (orig.)
Quantum phases for a charged particle and electric/magnetic dipole in an electromagnetic field
Kholmetskii, Alexander; Yarman, Tolga
2017-11-01
We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic field must be composed from more fundamental quantum phases emerging for moving elementary charges. Using this idea, we have found two new fundamental quantum phases, next to the known magnetic and electric Aharonov-Bohm phases, and discuss their general properties and physical meaning.
Charged Particle Dynamics in the Magnetic Field of a Long Straight Current-Carrying Wire
Prentice, A.; Fatuzzo, M.; Toepker, T.
2015-01-01
By describing the motion of a charged particle in the well-known nonuniform field of a current-carrying long straight wire, a variety of teaching/learning opportunities are described: 1) Brief review of a standard problem; 2) Vector analysis; 3) Dimensionless variables; 4) Coupled differential equations; 5) Numerical solutions.
Tambade, Popat S.
2011-01-01
The objective of this article is to graphically illustrate to the students the physical phenomenon of motion of charged particle under the action of simultaneous electric and magnetic fields by simulating particle motion on a computer. Differential equations of motions are solved analytically and path of particle in three-dimensional space are…
Charge exchange induced X-ray transitions of hollow ions in laser field ionized plasmas
International Nuclear Information System (INIS)
Rosmej, F.B.; Hoffmann, D.H.H.; Faenov, A. Ya.; Pikuz, T.A.; Magunov, A.I.; Skobelev, I.Yu.; Auguste, T.; D'Oliveira, P.; Hulin, S.; Monot, P.
2000-01-01
Double electron charge exchange is proposed for the formation of hollow He-like ions when laser field ionized nuclei penetrate into the residual gas. Using transitions from different configurations in hollow ions a method for the determination of the electron temperature in the long lasting recombination phase is developed
Motion of a Charged Particle in a Constant and Uniform Electromagnetic Field
Ladino, L. A.; Rondón, S. H.; Orduz, P.
2015-01-01
This paper focuses on the use of software developed by the authors that allows the visualization of the motion of a charged particle under the influence of magnetic and electric fields in 3D, at a level suitable for introductory physics courses. The software offers the possibility of studying a great number of physical situations that can…
Coherent and Semiclassical States of a Charged Particle in a Constant Electric Field
Adorno, T. C.; Pereira, A. S.
2018-05-01
The method of integrals of motion is used to construct families of generalized coherent states of a nonrelativistic spinless charged particle in a constant electric field. Families of states, differing in the values of their standard deviations at the initial time, are obtained. Depending on the initial values of the standard deviations, and also on the electric field, it turns out to be possible to identify some families with semiclassical states.
International Nuclear Information System (INIS)
Amatuni, A.Ts.; Elbakyan, S.S.; Sekhpossyan, E.V.
1985-01-01
The possibility of the use of longitudinal field excited in a plasma by electron bunches to accelerate charged particles is investigated. It is shown that the highets value of accelerating fields proportional to the square root of factor of electrons in the bunch is achieved in the case when bunch particle density approaches a limit equal to the half of the the plasma electron equilibrium density
Electric fields and electron energies in sprites and temporal evolutions of lightning charge moment
International Nuclear Information System (INIS)
Adachi, T; Hiraki, Y; Yamamoto, K; Takahashi, Y; Fukunishi, H; Hsu, R-R; Su, H-T; Chen, A B; Mende, S B; Frey, H U; Lee, L C
2008-01-01
The fundamental electrodynamical coupling processes between lightning and sprites are investigated. By combining the observed spectral data with the Monte Carlo swarm experiments, reduced electric fields and electron energies in sprite streamers and halos are estimated. The obtained fields inside sprite halos (70-97 Td with an analysis error of ±5 Td) are lower than the conventional breakdown field, E k ∼ 128 Td, indicating a significant reduction of electrons associated with halos while those in sprite streamers (98-380 Td with an error of ±50 Td) are higher than E k , suggesting that a significant ionization process drives their formation and development. A combined analysis of photometric and electromagnetic data makes it possible to estimate temporal evolutions of lightning charge moment. It is found that lightning discharges with a short time scale (∼1 ms) and a moderate amount of charge moment (∼400 C km) produce discernible halos. On the other hand, lightning discharges with a large amount of charge moment (∼1300 C km) produce streamers regardless of their time scale. The results obtained are comprehensively interpreted with both the conventional breakdown field necessary for the formation of streamers and the electric field necessary for the production of optical emissions of halo which is sensitive to the time scale of the thundercloud field due to the significant reduction of electrons.
Snyder, James A; Abramyan, Tigran; Yancey, Jeremy A; Thyparambil, Aby A; Wei, Yang; Stuart, Steven J; Latour, Robert A
2012-12-01
Adsorption free energies for eight host-guest peptides (TGTG-X-GTGT, with X = N, D, G, K, F, T, W, and V) on two different silica surfaces [quartz (100) and silica glass] were calculated using umbrella sampling and replica exchange molecular dynamics and compared with experimental values determined by atomic force microscopy. Using the CHARMM force field, adsorption free energies were found to be overestimated (i.e., too strongly adsorbing) by about 5-9 kcal/mol compared to the experimental data for both types of silica surfaces. Peptide adsorption behavior for the silica glass surface was then adjusted using a modified version of the CHARMM program, which we call dual force-field CHARMM, which allows separate sets of nonbonded parameters (i.e., partial charge and Lennard-Jones parameters) to be used to represent intra-phase and inter-phase interactions within a given molecular system. Using this program, interfacial force field (IFF) parameters for the peptide-silica glass systems were corrected to obtain adsorption free energies within about 0.5 kcal/mol of their respective experimental values, while IFF tuning for the quartz (100) surface remains for future work. The tuned IFF parameter set for silica glass will subsequently be used for simulations of protein adsorption behavior on silica glass with greater confidence in the balance between relative adsorption affinities of amino acid residues and the aqueous solution for the silica glass surface.
Sharma, A.; Janssen, N.M.A.; Matthijssen, S.J.G.; de Leeuw, D.M.; Kemerink, M.; Bobbert, P.A.
2011-01-01
We investigate the effect of Coulomb scattering from trapped charges on the mobility in the two-dimensional channel of an organic field-effect transistor. The number of trapped charges can be tuned by applying a prolonged gate bias. Surprisingly, after increasing the number of trapped charges to a
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
Charged massive particle at rest in the field of a Reissner-Nordstroem black hole
International Nuclear Information System (INIS)
Bini, D.; Geralico, A.; Ruffini, R.
2007-01-01
The interaction of a Reissner-Nordstroem black hole and a charged massive particle is studied in the framework of perturbation theory. The particle backreaction is taken into account, studying the effect of general static perturbations of the hole following the approach of Zerilli. The solutions of the combined Einstein-Maxwell equations for both perturbed gravitational and electromagnetic fields to first order of the perturbation are exactly reconstructed by summing all multipoles, and are given explicit closed form expressions. The existence of a singularity-free solution of the Einstein-Maxwell system requires that the charge-to-mass ratios of the black hole and of the particle satisfy an equilibrium condition which is in general dependent on the separation between the two bodies. If the black hole is undercritically charged (i.e. its charge-to-mass ratio is less than one), the particle must be overcritically charged, in the sense that the particle must have a charge-to-mass ratio greater than one. If the charge-to-mass ratios of the black hole and of the particle are both equal to one (so that they are both critically charged, or 'extreme'), the equilibrium can exist for any separation distance, and the solution we find coincides with the linearization in the present context of the well-known Majumdar-Papapetrou solution for two extreme Reissner-Nordstroem black holes. In addition to these singularity-free solutions, we also analyze the corresponding solution for the problem of a massive particle at rest near a Schwarzschild black hole, exhibiting a strut singularity on the axis between the two bodies. The relations between our perturbative solutions and the corresponding exact two-body solutions belonging to the Weyl class are also discussed
TET Offensive II Field Force Vietnam After Action Report 31 January - 18 February 1968
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
Temperature field calculation for a metal charge of large cylindrical billets
Energy Technology Data Exchange (ETDEWEB)
Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I
1979-09-01
The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.
Vibrations of a molecule in an external force field.
Okabayashi, Norio; Peronio, Angelo; Paulsson, Magnus; Arai, Toyoko; Giessibl, Franz J
2018-05-01
The oscillation frequencies of a molecule on a surface are determined by the mass distribution in the molecule and the restoring forces that occur when the molecule bends. The restoring force originates from the atomic-scale interaction within the molecule and with the surface, which plays an essential role in the dynamics and reactivity of the molecule. In 1998, a combination of scanning tunneling microscopy with inelastic tunneling spectroscopy revealed the vibrational frequencies of single molecules adsorbed on a surface. However, the probe tip itself exerts forces on the molecule, changing its oscillation frequencies. Here, we combine atomic force microscopy with inelastic tunneling spectroscopy and measure the influence of the forces exerted by the tip on the lateral vibrational modes of a carbon monoxide molecule on a copper surface. Comparing the experimental data to a mechanical model of the vibrating molecule shows that the bonds within the molecule and with the surface are weakened by the proximity of the tip. This combination of techniques can be applied to analyze complex molecular vibrations and the mechanics of forming and loosening chemical bonds, as well as to study the mechanics of bond breaking in chemical reactions and atomic manipulation.
Modelling of electric tree progression due to space charge modified fields
International Nuclear Information System (INIS)
Seralathan, K E; Mahajan, A; Gupta, Nandini
2008-01-01
Tree initiation and growth require localized field enhancement that results in material erosion and formation of tree channels. Tree progression is linked to partial discharges within the tree tubules, characterized by recurrent periods of activity followed by quiescent states. Charge builds up across the non-conducting tree channels during the inactive regime, and discharge follows. In this work, the role of the space charge modified field during the non-discharging regime in deciding the site of subsequent discharges and thereby shaping tree structures is studied. A simple stochastic model was developed, in order to understand the respective effects of charges trapped on the walls of tree tubules, at channel tips, or in the volume of the dielectric. While some charge distributions are seen to arrest tree growth, others encourage axial growth towards the other electrode, and some aid in producing bushy trees clustered around the needle tip. The effect of carbon deposition within tree channels, making them effectively conducting, was also investigated. The insights gained from the simulations were successfully used to explain tree growth in the laboratory under high- and low-field conditions
Thermodynamics of charged rotating dilaton black branes with power-law Maxwell field
International Nuclear Information System (INIS)
Zangeneh, M.K.; Sheykhi, A.; Dehghani, M.H.
2015-01-01
In this paper, we construct a new class of charged rotating dilaton black brane solutions, with a complete set of rotation parameters, which is coupled to a nonlinear Maxwell field. The Lagrangian of the matter field has the form of the power-law Maxwell field. We study the causal structure of the spacetime and its physical properties in ample details. We also compute thermodynamic and conserved quantities of the spacetime, such as the temperature, entropy, mass, charge, and angular momentum. We find a Smarr-formula for the mass and verify the validity of the first law of thermodynamics on the black brane horizon. Finally, we investigate the thermal stability of solutions in both the canonical and the grand-canonical ensembles and disclose the effects of dilaton field and nonlinearity of the Maxwell field on the thermal stability of the solutions. We find that, for α ≤ 1, charged rotating black brane solutions are thermally stable independent of the values of the other parameters. For α > 1, the solutions can encounter an unstable phase depending on the metric parameters. (orig.)
Integral transport theory for charged particles in electric and magnetic fields
International Nuclear Information System (INIS)
Boffi, V.C.; Molinari, V.G.
1979-01-01
An integral transport theory for charged particles which, in the presence of electric and magnetic fields, diffuse by collisions against the atoms (or molecules) of a host medium is proposed. The combined effects of both the external fields and the mechanisms of scattering, removal and creation in building up the distribution function of the charged particles considered are investigated. The eigenvalue problem associated with the sourceless case of the given physical situation is also commented. Applications of the theory to a purely velocity-dependent problem and to a space-dependent problem, respectively, are illustrated for the case of a separable isotropic scattering kernel of synthetic type. Calculations of the distribution function, of the total current density and of relevant electrical conductivity are then carried out for different specializations of the external fields. (author)
Bose-Einstein condensation and symmetry breaking of a complex charged scalar field
International Nuclear Information System (INIS)
Matos, Tonatiuh; Castellanos, Elias; Suarez, Abril
2017-01-01
In this work the Klein-Gordon equation for a complex scalar field with U(1) symmetry endowed in a mexican-hat scalar field potential with thermal and electromagnetic contributions is written as a Gross-Pitaevskii (GP)-like equation. This equation is interpreted as a charged generalization of the GP equation at finite temperatures found in previous works. Its hydrodynamical representation is obtained and the corresponding thermodynamical properties are derived and related to measurable quantities. The condensation temperature in the non-relativistic regime associated with the aforementioned system within the semiclassical approximation is calculated. Also, a generalized equation for the conservation of energy for a charged bosonic gas is found when electromagnetic fields are introduced, and it is studied how under certain circumstances its breaking of symmetry can give some insight on the phase transition of the system not just into the condensed phase but also on other related systems. (orig.)
Bose-Einstein condensation and symmetry breaking of a complex charged scalar field
Energy Technology Data Exchange (ETDEWEB)
Matos, Tonatiuh [Centro de Investigacion y de Estudios Avanzados del IPN, Departamento de Fisica, Mexico, DF (Mexico); Castellanos, Elias [Centro de Investigacion y de Estudios Avanzados del IPN, Departamento de Fisica, Mexico, DF (Mexico); Universidad Autonoma de Chiapas, Mesoamerican Centre for Theoretical Physics, Tuxtla Gutierrez, Chiapas (Mexico); Suarez, Abril [Centro de Investigacion y de Estudios Avanzados del IPN, Departamento de Fisica, Mexico, DF (Mexico); Universidad Politecnica Metropolitana de Hidalgo, Departamento de Aeronautica, Tolcayuca, Hidalgo (Mexico)
2017-08-15
In this work the Klein-Gordon equation for a complex scalar field with U(1) symmetry endowed in a mexican-hat scalar field potential with thermal and electromagnetic contributions is written as a Gross-Pitaevskii (GP)-like equation. This equation is interpreted as a charged generalization of the GP equation at finite temperatures found in previous works. Its hydrodynamical representation is obtained and the corresponding thermodynamical properties are derived and related to measurable quantities. The condensation temperature in the non-relativistic regime associated with the aforementioned system within the semiclassical approximation is calculated. Also, a generalized equation for the conservation of energy for a charged bosonic gas is found when electromagnetic fields are introduced, and it is studied how under certain circumstances its breaking of symmetry can give some insight on the phase transition of the system not just into the condensed phase but also on other related systems. (orig.)
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
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...
Artificial force fields for multi-agent simulations of maritime traffic and risk estimation
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
Improved Parameters for the Martini Coarse-Grained Protein Force Field
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
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
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.
Energy Technology Data Exchange (ETDEWEB)
Li, Mengqi; Li, Dongqing, E-mail: dongqing@mme.uwaterloo.ca [University of Waterloo, Department of Mechanical and Mechatronics Engineering (Canada)
2016-05-15
Janus droplets with two opposite faces of different physical or chemical properties have great potentials in many fields. This paper reports a new method for making Janus droplets by covering one side of the droplet with charged nanoparticles in an externally applied DC electric field. In this paper, aluminum oxide nanoparticles on micro-sized and macro-sized oil droplets were studied. In order to control the surface area covered by the nanoparticles on the oil droplets, the effects of the concentration of nanoparticle suspension, the droplet size as well as the strength of electric field on the final accumulation area of the nanoparticles are studied.Graphical abstract.
International Nuclear Information System (INIS)
Zubarev, A; Dragoman, D
2014-01-01
We investigate charge carrier transport in graphene multi-barrier structures placed in a uniform magnetic field. The transmission coefficient is found analytically by generalizing the transfer matrix method for the case of graphene regions subjected to a uniform magnetic field. The transmission coefficient through the structure can be modulated by varying the gate voltages, the magnetic field and/or the width of the gated regions. Such a configuration could be used in multiple-valued logic circuits, since it has several output states with discrete and easily selectable transmission/current values. (paper)
Charged particles scattering in the presence of an homogeneous magnetic field
International Nuclear Information System (INIS)
Brandi, J.S.; Koiller, B.; Barros, H.G.P.L. de; Miranda, L.C.M.
1977-01-01
The scattering of charged particles in the presence of an homogeneous magnetic field, is studied. Using the Green's function formalism, an appropriate transition amplitude for the scattering process is defined, and an application is done for the scattering by a Coulomb potential in the high energy approximation. For this case, the transition amplitude is obtained in a closed form; its behavior with the magnetic field intensity and initial translational energy is qualitatively discussed. In the ultra-strong field limit, the total transition probability presents periodic resonances with increasing values of the initial translational energy [pt
Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections; TOPICAL
International Nuclear Information System (INIS)
G.S. Choe; C.Z. Cheng
2002-01-01
In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed
Energy of Force-Free Magnetic Fields in Relation to Coronal Mass Ejections
International Nuclear Information System (INIS)
Choe, G.S.; Cheng, C.Z.
2002-01-01
In typical observations of coronal mass ejections (CMEs), a magnetic structure of a helmet-shaped closed configuration bulges out and eventually opens up. However, a spontaneous transition between these field configurations has been regarded to be energetically impossible in force-free fields according to the Aly-Sturrock theorem. The theorem states that the maximum energy state of force-free fields with a given boundary normal field distribution is the open field. The theorem implicitly assumes the existence of the maximum energy state, which may not be taken for granted. In this study, we have constructed force-free fields containing tangential discontinuities in multiple flux systems. These force-free fields can be generated from a potential field by footpoint motions that do not conserve the boundary normal field distribution. Some of these force-free fields are found to have more magnetic energy than the corresponding open fields. The constructed force-free configurations are compared with observational features of CME-bearing active regions. Possible mechanisms of CMEs are also discussed
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)
International Nuclear Information System (INIS)
Johnson, C.R.
1986-01-01
In a previous paper (paper I), we developed a method for finding the exact equations of structure and motion of multipole test particles in Einstein's unified field theory: the theory of the nonsymmetric field. In that paper we also applied the method and found in Einstein's unified field theory the equations of structure and motion of neutral pole-dipole test particles possessing no electromagnetic multipole moments. In a second paper (paper II), we applied the method and found in Einstein's unified field theory the exact equations of structure and motion of charged test particles possessing no magnetic monopole moments. In the present paper (paper III), we apply the method and find in Einstein's unified field theory the exact equations of structure and motion of charged test particles possessing magnetic monopole moments. It follows from the form of these equations of structure and motion that in general in Einstein's unified field theory a test particle possessing a magnetic monopole moment in a background electromagnetic field must also possess spin
Topological black holes dressed with a conformally coupled scalar field and electric charge
International Nuclear Information System (INIS)
Martinez, Cristian; Troncoso, Ricardo; Staforelli, Juan Pablo
2006-01-01
Electrically charged solutions for gravity with a conformally coupled scalar field are found in four dimensions in the presence of a cosmological constant. If a quartic self-interaction term for the scalar field is considered, there is a solution describing an asymptotically locally AdS charged black hole dressed with a scalar field that is regular on and outside the event horizon, which is a surface of negative constant curvature. This black hole can have negative mass, which is bounded from below for the extremal case, and its causal structure shows that the solution describes a ''black hole inside a black hole''. The thermodynamics of the nonextremal black hole is analyzed in the grand canonical ensemble. The entropy does not follow the area law, and there is an effective Newton constant which depends on the value of the scalar field at the horizon. If the base manifold is locally flat, the solution has no electric charge, and the scalar field has a vanishing stress-energy tensor so that it dresses a locally AdS spacetime with a nut at the origin. In the case of vanishing self interaction, the solutions also dress locally AdS spacetimes, and if the base manifold is of negative constant curvature a massless electrically charged hairy black hole is obtained. The thermodynamics of this black hole is also analyzed. It is found that the bounds for the black holes parameters in the conformal frame obtained from requiring the entropy to be positive are mapped into the ones that guarantee cosmic censorship in the Einstein frame
Spatial Confinement of Ultrasonic Force Fields in Microfluidic Channels
DEFF Research Database (Denmark)
Manneberg, O; Hagsäter, Melker; Svennebring, J
2009-01-01
-PIV). The confinement of the ultrasonic fields during single-or dual-segment actuation, as well as the cross-talk between two adjacent. fields, is characterized and quantified. Our results show that the field confinement typically scales with the acoustic wavelength, and that the cross-talk is insignificant between...... adjacent. fields. The goal is to define design strategies for implementing several spatially separated ultrasonic manipulation functions in series for use in advanced particle or cell handling and processing applications. One such proof-of-concept application is demonstrated, where. flow...
Matsuoka, Satoshi; Tsutsumi, Jun'ya; Kamata, Toshihide; Hasegawa, Tatsuo
2018-04-01
In this work, a high-resolution microscopic gate-modulation imaging (μ-GMI) technique is successfully developed to visualize inhomogeneous charge and electric field distributions in operating organic thin-film transistors (TFTs). We conduct highly sensitive and diffraction-limit gate-modulation sensing for acquiring difference images of semiconducting channels between at gate-on and gate-off states that are biased at an alternate frequency of 15 Hz. As a result, we observe unexpectedly inhomogeneous distribution of positive and negative local gate-modulation (GM) signals at a probe photon energy of 1.85 eV in polycrystalline pentacene TFTs. Spectroscopic analyses based on a series of μ-GMI at various photon energies reveal that two distinct effects appear, simultaneously, within the polycrystalline pentacene channel layers: Negative GM signals at 1.85 eV originate from the second-derivative-like GM spectrum which is caused by the effect of charge accumulation, whereas positive GM signals originate from the first-derivative-like GM spectrum caused by the effect of leaked gate fields. Comparisons with polycrystalline morphologies indicate that grain centers are predominated by areas with high leaked gate fields due to the low charge density, whereas grain edges are predominantly high-charge-density areas with a certain spatial extension as associated with the concentrated carrier traps. Consequently, it is reasonably understood that larger grains lead to higher device mobility, but with greater inhomogeneity in charge distribution. These findings provide a clue to understand and improve device characteristics of polycrystalline TFTs.
International Nuclear Information System (INIS)
Shah, K.S.; Lund, J.C.; Olschner, F.
1990-01-01
The development of improved semiconductor radiation detectors would be facilitated by a quantitative model that predicts the performance of these detectors as a function of material characteristics and device operating parameters. An accurate prediction of the pulse height spectrum from a radiation detector can be made if both the noise and the charge collection properties of the detector are understood. The noise characteristics of semiconductor radiation detectors have been extensively studied. The effect of noise can be closely simulated by convoluting the noise-free pulse height spectrum with a Gaussian function. Distortion of semiconductor detector's pulse height spectrum from charge collection effects is more complex than the effects of noise and is more difficult to predict. To compute these distortions it is necessary to know how the charge collection efficiency η varies as a function of position within the detector x. These effects are shown. This problem has been previously solved for planar detectors with a constant electric field, for the case of spherical detectors, and for coaxial detectors. In this paper the authors describe a more general solution to the charge collection problem which includes the case of a non-constant electric field in a planar geometry
DEFF Research Database (Denmark)
Liu, Xiaoyan; Feilberg, Karen Louise; Yan, Wei
2017-01-01
charged (3-aminopropyl)trimethoxysilane, and the negatively charged (3-mercaptopropyl)trimethoxysilane. The interactions between the three symmetric systems, as well as between the three asymmetric combinations of surfaces, were measured and compared to calculated electrical double-layer forces...
Energy Technology Data Exchange (ETDEWEB)
Djara, V.; Cherkaoui, K.; Negara, M. A.; Hurley, P. K., E-mail: paul.hurley@tyndall.ie [Tyndall National Institute, University College Cork, Dyke Parade, Cork (Ireland)
2015-11-28
An alternative multi-frequency inversion-charge pumping (MFICP) technique was developed to directly separate the inversion charge density (N{sub inv}) from the trapped charge density in high-k/InGaAs metal-oxide-semiconductor field-effect transistors (MOSFETs). This approach relies on the fitting of the frequency response of border traps, obtained from inversion-charge pumping measurements performed over a wide range of frequencies at room temperature on a single MOSFET, using a modified charge trapping model. The obtained model yielded the capture time constant and density of border traps located at energy levels aligned with the InGaAs conduction band. Moreover, the combination of MFICP and pulsed I{sub d}-V{sub g} measurements enabled an accurate effective mobility vs N{sub inv} extraction and analysis. The data obtained using the MFICP approach are consistent with the most recent reports on high-k/InGaAs.
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
International Nuclear Information System (INIS)
Bube, W.; Michel-Beyerle, M.E.; Haberkorn, R.; Steffens, E.
1977-01-01
The magnetic field (H approximately 50 Oe) dependence of the rhodamine sensitized triplet exciton density in anthracene crystals is influenced by isotopic substitution. This confirms the hyperfine interaction as mechanism explaining the change of the spin multiplicity in the initially formed singlet state of the radical pair. The isotope effect occurs in the sensitizing dye ( 14 N/ 15 N) rather than at the molecular site of the injected charge within the crystal. This can be understood in terms of the high hopping frequency of the charge carriers as compared to the time constant of the hyperfine induced singlet-triplet transition. Since the dye molecules adsorb in an oriented fashion, the angular dependence of the magnetic field modulation of the triplet exciton density can be interpreted without assuming any additional interactions. (Auth.)
Coherent and Semiclassical States of a Charged Particle in Electromagnetic Fields
Pereira, A. S.
2018-03-01
In the present article, we extend our study (Bagrov et al., Braz. J. Phys. 45, 369, 2015) of generalized coherent states (GCS) of a one-dimensional particle considering such important physical system as a three-dimensional charged particle in electric and magnetic fields. Constructing GCS in a many-dimensional case, we meet technical complications that make the consideration nontrivial and instructive. The GCS of the system under consideration are constructed. We study the properties of this GCS such as completeness relations, minimization of uncertainty relations, and so on. We point out which family of the obtained GCS of a charged particle in a magnetic field is related to the CS constructed first by Malkin and Man'ko. We obtain conditions under which some of the GCS can be considered as semiclassical states (SS).
Gradients of electric fields and effective charges in alkali metal permanganates on NMR data
International Nuclear Information System (INIS)
Tarasov, V.P.; Kirakosyan, G.A.; Meladze, M.A.; German, K.Eh.
1993-01-01
Pulse method of 55 Mn, 39 K, 87 Rb, 133 Cs NMR in 7.04 T field was used to study polycrystal permanganates of alkali metals KMnO 4 , RbMnO 4 , CsMnO 4 in 100-440 K range. Qaudrupole bond constants, parameters of tensor asymmetry of electric field gradient (EFG) and isotropic values of chemical shifts were determined in result of analysis of resonance line shape. Cation positions in RbMnO 4 and CsMnO 4 are characterized by two nonequivalent states with 1:1 occupation. Effective charges on oxygen and manganese atoms were calculated in the framework of point charge model, using structural data and experimental EFG values on cation nuclei
Charge Yield at Low Electric Fields: Considerations for Bipolar Integrated Circuits
Johnston, A. H.; Swimm, R. T.; Thorbourn, D. O.
2013-01-01
A significant reduction in total dose damage is observed when bipolar integrated circuits are irradiated at low temperature. This can be partially explained by the Onsager theory of recombination, which predicts a strong temperature dependence for charge yield under low-field conditions. Reduced damage occurs for biased as well as unbiased devices because the weak fringing field in thick bipolar oxides only affects charge yield near the Si/SiO2 interface, a relatively small fraction of the total oxide thickness. Lowering the temperature of bipolar ICs - either continuously, or for time periods when they are exposed to high radiation levels - provides an additional degree of freedom to improve total dose performance of bipolar circuits, particularly in space applications.
Classical gluon fields and collective dynamics of color-charge systems
International Nuclear Information System (INIS)
Voronyuk, V.; Goloviznin, V. V.; Zinovjev, G. M.; Cassing, W.; Molodtsov, S. V.; Snigirev, A. M.; Toneev, V. D.
2015-01-01
An investigation of color fields that arise in collisions of relativistic heavy ions reveals that, in the non-Abelian case, a change in the color charge leads to the appearance of an extra term that generates a sizable contribution of color-charge glow in chromoelectric and chromomagnetic fields. The possibility of the appearance of a color echo in the scattering of composite color particles belonging to the dipole type is discussed. Arguments are adduced in support of the statement that such effects are of importance in simulating the first stage of ultrarelativistic heavy-ion collisions,where the initial parton state is determined by a high nonequilibrium parton density and by strong local color fluctuations
Coherent and Semiclassical States of a Charged Particle in Electromagnetic Fields
Pereira, A. S.
2018-06-01
In the present article, we extend our study (Bagrov et al., Braz. J. Phys. 45, 369, 2015) of generalized coherent states (GCS) of a one-dimensional particle considering such important physical system as a three-dimensional charged particle in electric and magnetic fields. Constructing GCS in a many-dimensional case, we meet technical complications that make the consideration nontrivial and instructive. The GCS of the system under consideration are constructed. We study the properties of this GCS such as completeness relations, minimization of uncertainty relations, and so on. We point out which family of the obtained GCS of a charged particle in a magnetic field is related to the CS constructed first by Malkin and Man'ko. We obtain conditions under which some of the GCS can be considered as semiclassical states (SS).
Field observations of the electrostatic charges of blowing snow in Hokkaido, Japan
Omiya, S.; Sato, A.
2011-12-01
An electrostatic charge of blowing snow may be a contributing factor in the formation of a snow drift and a snow cornice, and changing of the trajectory of own motion. However, detailed electrification characteristics of blowing snow are not known as there are few reports of charge measurements. We carried out field observations of the electrostatic charges of blowing snow in Tobetsu, Hokkaido, Japan in the mid winter of 2011. An anemovane and a thermohygrometer were used for the meteorological observation. Charge-to-mass ratios of blowing snow were obtained by a Faraday-cage, an electrometer and an electric balance. In this observation period, the air temperature during the blowing snow event was -6.5 to -0.5 degree Celsius. The measured charges in this observation were consistent with the previous studies in sign, which is negative, but they were smaller than the previous one. In most cases, the measured values increased with the temperature decrease, which corresponds with previous studies. However, some results contradicted the tendency, and the maximum value was obtained on the day of the highest air temperature of -0.5 degree Celsius. This discrepancy may be explained from the difference of the snow surface condition on observation day. The day when the maximum value was obtained, the snow surface was covered with old snow, and hard. On the other hand, in many other cases, the snow surface was covered with the fresh snow, and soft. Blowing snow particles on the hard surface can travel longer distance than on the soft one. Therefore, it can be surmised that the hard surface makes the blowing snow particles accumulate a lot of negative charges due to a large number of collisions to the surface. This can be supported by the results of the wind tunnel experiments by Omiya and Sato (2011). By this field observation, it was newly suggested that the electrostatic charge of blowing snow are influenced greatly by the difference of the snow surface condition. REFERENCE
Small-scale gradients of charged particles in the heliospheric magnetic field
International Nuclear Information System (INIS)
Guo, Fan; Giacalone, Joe
2014-01-01
Using numerical simulations of charged-particles propagating in the heliospheric magnetic field, we study small-scale gradients, or 'dropouts,' in the intensity of solar energetic particles seen at 1 AU. We use two turbulence models, the foot-point random motion model and the two-component model, to generate fluctuating magnetic fields similar to spacecraft observations at 1 AU. The turbulence models include a Kolmogorov-like magnetic field power spectrum containing a broad range of spatial scales from those that lead to large-scale field-line random walk to small scales leading to resonant pitch-angle scattering of energetic particles. We release energetic protons (20 keV-10 MeV) from a spatially compact and instantaneous source. The trajectories of energetic charged particles in turbulent magnetic fields are numerically integrated. Spacecraft observations are mimicked by collecting particles in small windows when they pass the windows at a distance of 1 AU. We show that small-scale gradients in the intensity of energetic particles and velocity dispersions observed by spacecraft can be reproduced using the foot-point random motion model. However, no dropouts are seen in simulations using the two-component magnetic turbulence model. We also show that particle scattering in the solar wind magnetic field needs to be infrequent for intensity dropouts to form.
Force Characteristics Analysis for Linear Machine with DC Field Excitations
Directory of Open Access Journals (Sweden)
A/L Krishna Preshant
2018-01-01
Full Text Available In urban regions and particularly in developing countries such as Malaysia with its ever-growing transport sector, there is the need for energy efficient systems. In urban railway systems there is a requirement of frequent braking and start/stop motion, and energy is lost during these processes. To improve the issues of the conventional braking systems, particularly in Japan, they have introduced linear induction motor techniques. The drawbacks of this method, however, is the use of permanent magnets, which not only increase the weight of the entire system but also increases magnetic cogging. Hence an alternative is required which uses the same principles as Magnetic-Levitation but using a magnet-less system. Therefore, the objective of this research is to propose an electromagnetic rail brake system and to analyze the effect of replacing permanent magnets with a magnet-less braking systems to produce a significant amount of brake thrust as compared with the permanent magnet system. The modeling and performance analysis of the model is done using Finite Element Analysis (FEA. The mechanical aspects of the model are designed on Solidworks and then imported to JMAG Software to proceed with the electro-magnetic analysis of the model. There are 3 models developed: Base Model (steel, Permanent Magnet (PM Model and DC Coil Model. The performance of the proposed 2D models developed is evaluated in terms of average force produced and motor constant square density. By comparing the values for the 3 models for the same case of 9A current supplied for a 0.1mm/s moving velocity, the base model, permanent magnet model and DC coil model produced an average force of 7.78 N, 7.55 N, and 8.34 N respectively, however, with increase in DC current supplied to the DC coil model, the average force produced is increased to 13.32 N. Thus, the advantage of the DC coil (magnet-less model, is, that the force produced can be controlled by varying the number of turns in the
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
Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan
2017-02-14
In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.
Absorption and radiation of nonminimally coupled scalar field from charged BTZ black hole
Huang, Lu; Chen, Juhua; Wang, Yongjiu
2018-06-01
In this paper we investigate the absorption and radiation of nonminimally coupled scalar field from the charged BTZ black hole. We find the analytical expressions for the reflection coefficient, the absorption cross section and the decay rate in strong coupling case. We find that the reflection coefficient is directly governed by Hawking temperature TH, scalar wave frequency ω , Bekenstein-Hawking entropy S_{BH}, angular momentum m and coupling constant ξ.
Self-modulated dynamics of a relativistic charged particle beam in plasma wake field excitation
Energy Technology Data Exchange (ETDEWEB)
Akhter, T.; Fedele, R. [Dipartimento di Fisica ‘Ettore Pancini’, Università di Napoli Federico II and INFN Sezione di Napoli, Napoli (Italy); Nicola, S. De [CNR-SPIN and INFN Sezione di Napoli, Napoli (Italy); Tanjia, F. [Dipartimento di Fisica ‘Ettore Pancini’, Università di Napoli Federico II and INFN Sezione di Napoli, Napoli (Italy); Jovanović, D. [Institute of Physics, University of Belgrade, Belgrade (Serbia); Mannan, A. [Department of Physics, Jahangirnagar University, Savar, Dhaka (Bangladesh)
2016-09-01
The self-modulated dynamics of a relativistic charged particle beam is provided within the context of the theory of plasma wake field excitation. The self-consistent description of the beam dynamics is provided by coupling the Vlasov equation with a Poisson-type equation relating the plasma wake potential to the beam density. An analysis of the beam envelope self-modulation is then carried out and the criteria for the occurrence of the instability are discussed thereby.
An RVB state with fermionic charges and bosonic spins: Mean field theory
International Nuclear Information System (INIS)
Flensberg, K.; Hedegard, P.; Brix Pedersen, M.
1989-01-01
We consider a representation of the Hubbard model, in which the charge carriers are fermions and the spin carriers are bosons. We show that there exist a mean-field solution with a condensate of spin-singlets and we characterize the low temperature behavior of the quasiparticles. Finally we calculate the tunneling spectrum for a normal metal-RVB state tunnel junction and suggest the tunneling experiment as a probe of the statistics of the RVB quasiparticles. (orig.)
Electro-Optic Sampling of Transient Electric Fields from Charged Particle Beams
Energy Technology Data Exchange (ETDEWEB)
Fitch, Michael James [Rochester U.
2000-01-01
The passage of a relativistic charged particle beam bunch through a structure is accompanied by transient electromagnetic fields. By causality, these fields must be behind the bunch, and are called "wakefields." The wakefields act back on the beam, and cause instabilities such as the beam break-up instability, and the headtail instability, which limit the luminosity of linear colliders. The wakefields are particularly important for short bunches with high charge. A great deal of effort is devoted to analytical and numerical calculations of wakefields, and wakefield effects. Experimental numbers are needed. In this thesis, we present measurements of the transient electric fields induced by a short high-charge electron bunch passing through a 6-way vacuum cross. These measurements are performed in the time domain using electro-optic sampling with a time resolution of approximately 5 picoseconds. With different orientations of the electro-optic crystal, we have measured different vector components of the electric field. The Fourier transform of the time-domain data yields the product of the beam impedance with the excitation spectrum of the bunch. Since the bunch length is known from streak camera measurements, the k loss factor is directly obtained. There is reasonably good agreement between the experimental k loss factor with calculations from the code MAFIA. To our knowledge, this is the first direct measurement of the k loss factor for bunch lengths shorter than one millimeter ( nns). We also present results of magnetic bunch compression (using a dipole chicane) of a high-charge photoinjector beam for two different UV laser pulse lengths on the pholocalhode. Al best compression, a 13.87 nC bunch was compressed to 0.66 mm (2.19 ps) rms, or a peak current of 3 kA. Other results from the photoinjeclor are given, and the laser system for pholocalhode excitation and electro-optic sampling is described.
Pavlova, Anna; Parks, Jerry M; Gumbart, James C
2018-02-13
Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin-protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co 3+ , Co 2+ , and Co 1+ , and with various axial ligands. Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. The Force Field Toolkit was used to optimize all bonded terms. The resulting parameters, determined solely from calculations of cobalamin alone or in water, were then validated by assessing their agreement with density functional theory geometries and by analyzing molecular dynamics simulation trajectories of several corrinoid proteins for which X-ray crystal structures are available. In each case, we obtained excellent agreement with the reference data. In comparison to previous CHARMM-compatible parameters for cobalamin, we observe a better agreement for the fold angle and lower RMSD in the cobalamin binding site. The approach described here is readily adaptable for developing CHARMM-compatible force-field parameters for other corrinoids or large biomolecules.
International Nuclear Information System (INIS)
Ibarra-Sierra, V.G.; Sandoval-Santana, J.C.; Cardoso, J.L.; Kunold, A.
2015-01-01
We discuss the one-dimensional, time-dependent general quadratic Hamiltonian and the bi-dimensional charged particle in time-dependent electromagnetic fields through the Lie algebraic approach. Such method consists in finding a set of generators that form a closed Lie algebra in terms of which it is possible to express a quantum Hamiltonian and therefore the evolution operator. The evolution operator is then the starting point to obtain the propagator as well as the explicit form of the Heisenberg picture position and momentum operators. First, the set of generators forming a closed Lie algebra is identified for the general quadratic Hamiltonian. This algebra is later extended to study the Hamiltonian of a charged particle in electromagnetic fields exploiting the similarities between the terms of these two Hamiltonians. These results are applied to the solution of five different examples: the linear potential which is used to introduce the Lie algebraic method, a radio frequency ion trap, a Kanai–Caldirola-like forced harmonic oscillator, a charged particle in a time dependent magnetic field, and a charged particle in constant magnetic field and oscillating electric field. In particular we present exact analytical expressions that are fitting for the study of a rotating quadrupole field ion trap and magneto-transport in two-dimensional semiconductor heterostructures illuminated by microwave radiation. In these examples we show that this powerful method is suitable to treat quadratic Hamiltonians with time dependent coefficients quite efficiently yielding closed analytical expressions for the propagator and the Heisenberg picture position and momentum operators. -- Highlights: •We deal with the general quadratic Hamiltonian and a particle in electromagnetic fields. •The evolution operator is worked out through the Lie algebraic approach. •We also obtain the propagator and Heisenberg picture position and momentum operators. •Analytical expressions for a
Energy Technology Data Exchange (ETDEWEB)
Ibarra-Sierra, V.G.; Sandoval-Santana, J.C. [Departamento de Física, Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F. (Mexico); Cardoso, J.L. [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico); Kunold, A., E-mail: akb@correo.azc.uam.mx [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico)
2015-11-15
We discuss the one-dimensional, time-dependent general quadratic Hamiltonian and the bi-dimensional charged particle in time-dependent electromagnetic fields through the Lie algebraic approach. Such method consists in finding a set of generators that form a closed Lie algebra in terms of which it is possible to express a quantum Hamiltonian and therefore the evolution operator. The evolution operator is then the starting point to obtain the propagator as well as the explicit form of the Heisenberg picture position and momentum operators. First, the set of generators forming a closed Lie algebra is identified for the general quadratic Hamiltonian. This algebra is later extended to study the Hamiltonian of a charged particle in electromagnetic fields exploiting the similarities between the terms of these two Hamiltonians. These results are applied to the solution of five different examples: the linear potential which is used to introduce the Lie algebraic method, a radio frequency ion trap, a Kanai–Caldirola-like forced harmonic oscillator, a charged particle in a time dependent magnetic field, and a charged particle in constant magnetic field and oscillating electric field. In particular we present exact analytical expressions that are fitting for the study of a rotating quadrupole field ion trap and magneto-transport in two-dimensional semiconductor heterostructures illuminated by microwave radiation. In these examples we show that this powerful method is suitable to treat quadratic Hamiltonians with time dependent coefficients quite efficiently yielding closed analytical expressions for the propagator and the Heisenberg picture position and momentum operators. -- Highlights: •We deal with the general quadratic Hamiltonian and a particle in electromagnetic fields. •The evolution operator is worked out through the Lie algebraic approach. •We also obtain the propagator and Heisenberg picture position and momentum operators. •Analytical expressions for a
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.
Hierarchical atom type definitions and extensible all-atom force fields.
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.
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.
Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides.
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.
Kinetics of charged particles in a high-voltage gas discharge in a nonuniform electrostatic field
Energy Technology Data Exchange (ETDEWEB)
Kolpakov, V. A., E-mail: kolpakov683@gmail.com; Krichevskii, S. V.; Markushin, M. A. [Korolev Samara National Research University (Russian Federation)
2017-01-15
A high-voltage gas discharge is of interest as a possible means of generating directed flows of low-temperature plasma in the off-electrode space distinguished by its original features [1–4]. We propose a model for calculating the trajectories of charges particles in a high-voltage gas discharge in nitrogen at a pressure of 0.15 Torr existing in a nonuniform electrostatic field and the strength of this field. Based on the results of our calculations, we supplement and refine the extensive experimental data concerning the investigation of such a discharge published in [1, 2, 5–8]; good agreement between the theory and experiment has been achieved. The discharge burning is initiated and maintained through bulk electron-impact ionization and ion–electron emission. We have determined the sizes of the cathode surface regions responsible for these processes, including the sizes of the axial zone involved in the discharge generation. The main effect determining the kinetics of charged particles consists in a sharp decrease in the strength of the field under consideration outside the interelectrode space, which allows a free motion of charges with specific energies and trajectories to be generated in it. The simulation results confirm that complex electrode systems that allow directed plasma flows to be generated at a discharge current of hundreds or thousands of milliamperes and a voltage on the electrodes of 0.3–1 kV can be implemented in practice [3, 9, 10].
The ELBA force field for coarse-grain modeling of lipid membranes.
Directory of Open Access Journals (Sweden)
Mario Orsi
Full Text Available A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms. In contrast to common coarse-grain methods, two original (interdependent features are here adopted. First, the main electrostatics are modeled explicitly by charges and dipoles, which interact realistically through a relative dielectric constant of unity (ε(r = 1. Second, water molecules are represented individually through a new parametrization of the simple Stockmayer potential for polar fluids; each water molecule is therefore described by a single spherical site embedded with a point dipole. The force field is shown to accurately reproduce the main physical properties of single-species phospholipid bilayers comprising dioleoylphosphatidylcholine (DOPC and dioleoylphosphatidylethanolamine (DOPE in the liquid crystal phase, as well as distearoylphosphatidylcholine (DSPC in the liquid crystal and gel phases. Insights are presented into fundamental properties and phenomena that can be difficult or impossible to study with alternative computational or experimental methods. For example, we investigate the internal pressure distribution, dipole potential, lipid diffusion, and spontaneous self-assembly. Simulations lasting up to 1.5 microseconds were conducted for systems of different sizes (128, 512 and 1058 lipids; this also allowed us to identify size-dependent artifacts that are expected to affect membrane simulations in general. Future extensions and applications are discussed, particularly in relation to the methodology's inherent multiscale capabilities.
Recent advances toward a general purpose linear-scaling quantum force field.
Giese, Timothy J; Huang, Ming; Chen, Haoyuan; York, Darrin M
2014-09-16
Conspectus There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid quantum mechanical/molecular mechanical (QM/MM) method, are adequate for many problems, there remain other applications that demand a fully quantum mechanical approach. QM methods are generally required in applications that involve changes in electronic structure, such as when chemical bond formation or cleavage occurs, when molecules respond to one another through polarization or charge transfer, or when matter interacts with electromagnetic fields. A full QM treatment, rather than QM/MM, is necessary when these features present themselves over a wide spatial range that, in some cases, may span the entire system. Specific examples include the study of catalytic events that involve delocalized changes in chemical bonds, charge transfer, or extensive polarization of the macromolecular environment; drug discovery applications, where the wide range of nonstandard residues and protonation states are challenging to model with purely empirical MM force fields; and the interpretation of spectroscopic observables. Unfortunately, the enormous computational cost of conventional QM methods limit their practical application to small systems. Linear-scaling electronic structure methods (LSQMs) make possible the calculation of large systems but are still too computationally intensive to be applied with the degree of configurational sampling often required to make meaningful comparison with experiment. In this work, we present advances in the development of a quantum mechanical force field (QMFF) suitable for application to biological macromolecules and condensed phase simulations. QMFFs leverage the benefits provided by the LSQM and QM/MM approaches to produce a fully QM method that is able to
Charge Transport in Metal-Molecule-Metal Junctions Probed by Conducting Atomic Force Microscopy
International Nuclear Information System (INIS)
Lee, Min Hyung; Song, Hyunwook
2013-01-01
We have demonstrated a proof of intrinsic charge transport properties in alkanedithiol molecular junctions using a multiprobe approach combining a variety of transport techniques. The temperature-independent I(V) behavior and the correct exponential decay of conductance with respect to molecular length shows that the dominant charge transport mechanism is off-resonant tunneling. Length-dependent TVS measurements for the saturated alkane-dithiol series indicate that we did indeed probe a molecular system with CAFM. These results can provide stringent criteria to establish a valid molecular transport junction via a probabilistic measurement technique. In this study, we report a study of charge transport in alkanedithiol SAMs formed in metal-molecule-metal junctions using CAFM in combination with a variety of molecular transport techniques including temperature-and length-variable transport measurements and transition voltage spectroscopy. The main goal of this study is to probe the intrinsic transport properties of component molecules using CAFM, but not parasitic or defect-related effects
LEPS potential for H3 from force field data
International Nuclear Information System (INIS)
Varandas, A.J.C.
1979-01-01
A new potential energy surface for H 3 of the London--Eyring--Polanyi--Sato type has been obtained which reproduces the best available estimates for the geometry, classical barrier height, and quadratic force constants of the D/sub infinityh/ saddle point. Other attributes of the surface, e.g., minimum energy profile for the exchange process, spherically averaged potential V 0 , and leading anisotropic potential V 2 , are also shown to be in good agreement with the best available estimates. The simplicity of its functional form further commends it for future dynamical studies
Finger-Shaped GelForce: Sensor for Measuring Surface Traction Fields for Robotic Hand.
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.
Charged Compact Boson Stars in a Theory of Massless Scalar Field
Kumar, Sanjeev
2018-05-01
In this work we present some new results obtained in a study of the phase diagram of charged compact boson stars in a theory involving a complex scalar field with a conical potential coupled to a U(1) gauge field and gravity. We obtain new bifurcation points in this model. We present a detailed discussion of the various regions of the phase diagram with respect to the bifurcation points. The theory is seen to contain rich physics in a particular domain of the phase diagram.
Chiral soliton lattice and charged pion condensation in strong magnetic fields
Energy Technology Data Exchange (ETDEWEB)
Brauner, Tomáš [Faculty of Science and Technology, University of Stavanger,N-4036 Stavanger (Norway); Yamamoto, Naoki [Department of Physics, Keio University,Yokohama 223-8522 (Japan)
2017-04-21
The Chiral Soliton Lattice (CSL) is a state with a periodic array of topological solitons that spontaneously breaks parity and translational symmetries. Such a state is known to appear in chiral magnets. We show that CSL also appears as a ground state of quantum chromodynamics at nonzero chemical potential in a magnetic field. By analyzing the fluctuations of the CSL, we furthermore demonstrate that in strong but achievable magnetic fields, charged pions undergo Bose-Einstein condensation. Our results, based on a systematic low-energy effective theory, are model-independent and fully analytic.
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.
Occupational exposure to electromagnetic fields in the Polish Armed Forces.
Sobiech, Jaromir; Kieliszek, Jarosław; Puta, Robert; Bartczak, Dagmara; Stankiewicz, Wanda
2017-06-19
Standard devices used by military personnel that may pose electromagnetic hazard include: radars, missile systems, radio navigation systems and radio transceivers. The aim of this study has been to evaluate the exposure of military personnel to electromagnetic fields. Occupational exposure to electromagnetic fields was analyzed in the work environment of personnel of 204 devices divided into 5 groups (surface-to-air missile system radars, aircraft and helicopters, communication devices, surveillance and height finder radars, airport radars and radio navigation systems). Measurements were carried out at indicators, device terminals, radio panels, above vehicle seats, in vehicle hatches, by cabinets containing high power vacuum tubes and other transmitter components, by transmission lines, connectors, etc. Portable radios emit the electric field strength between 20-80 V/m close to a human head. The manpack radio operator's exposure is 60-120 V/m. Inside vehicles with high frequency/very high frequency (HF/VHF) band radios, the electric field strength is between 7-30 V/m and inside the radar cabin it ranges between 9-20 V/m. Most of the personnel on ships are not exposed to the electromagnetic field from their own radar systems but rather by accidental exposure from the radar systems of other ships. Operators of surface-to-air missile systems are exposed to the electric field strength between 7-15 V/m and the personnel of non-directional radio beacons - 100-150 V/m. In 57% of military devices Polish soldiers work in the occupational protection zones. In 35% of cases, soldiers work in intermediate and hazardous zones and in 22% - only in the intermediate zone. In 43% of devices, military personnel are not exposed to electromagnetic field. Int J Occup Med Environ Health 2017;30(4):565-577. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.
Occupational exposure to electromagnetic fields in the Polish Armed Forces
Directory of Open Access Journals (Sweden)
Jarosław Kieliszek
2017-08-01
Full Text Available Objectives: Standard devices used by military personnel that may pose electromagnetic hazard include: radars, missile systems, radio navigation systems and radio transceivers. The aim of this study has been to evaluate the exposure of military personnel to electromagnetic fields. Material and Methods: Occupational exposure to electromagnetic fields was analyzed in the work environment of personnel of 204 devices divided into 5 groups (surface-to-air missile system radars, aircraft and helicopters, communication devices, surveillance and height finder radars, airport radars and radio navigation systems. Measurements were carried out at indicators, device terminals, radio panels, above vehicle seats, in vehicle hatches, by cabinets containing high power vacuum tubes and other transmitter components, by transmission lines, connectors, etc. Results: Portable radios emit the electric field strength between 20–80 V/m close to a human head. The manpack radio operator’s exposure is 60–120 V/m. Inside vehicles with high frequency/very high frequency (HF/VHF band radios, the electric field strength is between 7–30 V/m and inside the radar cabin it ranges between 9–20 V/m. Most of the personnel on ships are not exposed to the electromagnetic field from their own radar systems but rather by accidental exposure from the radar systems of other ships. Operators of surface-to-air missile systems are exposed to the electric field strength between 7–15 V/m and the personnel of non-directional radio beacons – 100–150 V/m. Conclusions: In 57% of military devices Polish soldiers work in the occupational protection zones. In 35% of cases, soldiers work in intermediate and hazardous zones and in 22% – only in the intermediate zone. In 43% of devices, military personnel are not exposed to electromagnetic field. Int J Occup Med Environ Health 2017;30(4:565–577
CHAOTIC MOTION OF CHARGED PARTICLES IN AN ELECTROMAGNETIC FIELD SURROUNDING A ROTATING BLACK HOLE
International Nuclear Information System (INIS)
Takahashi, Masaaki; Koyama, Hiroko
2009-01-01
The observational data from some black hole candidates suggest the importance of electromagnetic fields in the vicinity of a black hole. Highly magnetized disk accretion may play an importance rule, and large-scale magnetic field may be formed above the disk surface. Then, we expect that the nature of the black hole spacetime would be revealed by magnetic phenomena near the black hole. We will start investigating the motion of a charged test particle which depends on the initial parameter setting in the black hole dipole magnetic field, which is a test field on the Kerr spacetime. Particularly, we study the spin effects of a rotating black hole on the motion of the charged test particle trapped in magnetic field lines. We make detailed analysis for the particle's trajectories by using the Poincare map method, and show the chaotic properties that depend on the black hole spin. We find that the dragging effects of the spacetime by a rotating black hole weaken the chaotic properties and generate regular trajectories for some sets of initial parameters, while the chaotic properties dominate on the trajectories for slowly rotating black hole cases. The dragging effects can generate the fourth adiabatic invariant on the particle motion approximately.
Earl, James A.
1992-01-01
When charged particles spiral along a large constant magnetic field, their trajectories are scattered by any random field components that are superposed on the guiding field. If the random field configuration embodies helicity, the scattering is asymmetrical with respect to a plane perpendicular to the guiding field, for particles moving into the forward hemisphere are scattered at different rates from those moving into the backward hemisphere. This asymmetry gives rise to new terms in the transport equations that describe propagation of charged particles. Helicity has virtually no impact on qualitative features of the diffusive mode of propagation. However, characteristic velocities of the coherent modes that appear after a highly anisotropic injection exhibit an asymmetry related to helicity. Explicit formulas, which embody the effects of helicity, are given for the anisotropies, the coefficient diffusion, and the coherent velocities. Predictions derived from these expressions are in good agreement with Monte Carlo simulations of particle transport, but the simulations reveal certain phenomena whose explanation calls for further analytical work.
Nanomaterials for in vivo imaging of mechanical forces and electrical fields
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.
Analysis of the structure of Saturn's magnetic field using charged particle absorption signatures
International Nuclear Information System (INIS)
Chenette, D.L.; Davis, L. Jr.
1982-01-01
A new technique is derived for determining the structure of Saturn's magnetic field. This technique uses the observed positions of charged particle absorption signatures due to the satellites and rings of Saturn to determine the parameters of an axially symmetric, spherical harmonic model of the magnetic field using the method of least squares. Absorption signatures observed along the Pioneer 11, Voyager 1, and Voyager 2 spacecraft trajectories are used to derive values for the orientation of the magnetic symmetry axis relative to Saturn's axis of rotation, the axial displacement of the center of the magnetic dipole from the center of Saturn, and the magnitude of the external field component. Comparing these results with the magnetic field model parameters deduced from analyses of magnetometer data leads us to prefer models that incorporate a northward offset of the dipole center by about 0.05 R/sub s/
Donglai, WANG; Tiebing, LU; Yuan, WANG; Bo, CHEN; Xuebao, LI
2018-05-01
The ion flow field on the ground is one of the significant parameters used to evaluate the electromagnetic environment of high voltage direct current (HVDC) power lines. HVDC lines may cross the greenhouses due to the restricted transmission corridors. Under the condition of ion flow field, the dielectric films on the greenhouses will be charged, and the electric fields in the greenhouses may exceed the limit value. Field mills are widely used to measure the ground-level direct current electric fields under the HVDC power lines. In this paper, the charge inversion method is applied to calculate the surface charges on the dielectric film according to the measured ground-level electric fields. The advantages of hiding the field mill probes in the ground are studied. The charge inversion algorithm is optimized in order to decrease the impact of measurement errors. Based on the experimental results, the surface charge distribution on a piece of quadrate dielectric film under a HVDC corona wire is studied. The enhanced effect of dielectric film on ground-level electric field is obviously weakened with the increase of film height. Compared with the total electric field strengths, the normal components of film-free electric fields at the corresponding film-placed positions have a higher effect on surface charge accumulation.
Ground Simulations of Near-Surface Plasma Field and Charging at the Lunar Terminator
Polansky, J.; Ding, N.; Wang, J.; Craven, P.; Schneider, T.; Vaughn, J.
2012-12-01
Charging in the lunar terminator region is the most complex and is still not well understood. In this region, the surface potential is sensitively influenced by both solar illumination and plasma flow. The combined effects from localized shadow generated by low sun elevation angles and localized wake generated by plasma flow over the rugged terrain can generate strongly differentially charged surfaces. Few models currently exist that can accurately resolve the combined effects of plasma flow and solar illumination over realistic lunar terminator topographies. This paper presents an experimental investigation of lunar surface charging at the terminator region in simulated plasma environments in a vacuum chamber. The solar wind plasma flow is simulated using an electron bombardment gridded Argon ion source. An electrostatic Langmuir probe, nude Faraday probes, a floating emissive probe, and retarding potential analyzer are used to quantify the plasma flow field. Surface potentials of both conducting and dielectric materials immersed in the plasma flow are measured with a Trek surface potential probe. The conducting material surface potential will simultaneously be measured with a high impedance voltmeter to calibrate the Trek probe. Measurement results will be presented for flat surfaces and objects-on-surface for various angles of attack of the plasma flow. The implications on the generation of localized plasma wake and surface charging at the lunar terminator will be discussed. (This research is supported by the NASA Lunar Advanced Science and Exploration Research program.)
International Nuclear Information System (INIS)
Konstantinovich, A.V.; Melnychuk, S.V.; Konstantinovich, I.A.
2002-01-01
The integral expressions for spectral-angular and spectral distributions of the radiation power of heterogeneous charged particles system moving on arbitrary trajectory in nonabsorbable isotropic media media with ε≠1 , μ≠1 are obtained using the Lorentz's self-interaction method. In this method a proper electromagnetic field, acting on electron, is defined as a semi difference between retarded and advanced potentials (Dirac, 1938). The power spectrum of Cherenkov radiation for the linear uniformly moving heterogeneous system of charged particles are obtained. It is found that the expression for the radiation power of heterogeneous system of charged particles becomes simplified when a system of charged particles is homogeneous. In this case the radiation power includes the coherent factor. It is shown what the redistribution effects in energy of the radiation spectrum of the studied system are caused by the coherent factor. The radiation spectrum of the system of electrons moving in a circle in this medium is discrete. The Doppler effect causes the appearance of the new harmonics for the system of electrons moving in a spiral. These harmonics form the region of continuous radiation spectrum. (authors)
International Nuclear Information System (INIS)
Race, C P; Mason, D R; Foo, M H F; Foulkes, W M C; Sutton, A P; Horsfield, A P
2013-01-01
By simulating the passage of heavy ions along open channels in a model crystalline metal using semi-classical Ehrenfest dynamics we directly investigate the nature of non-adiabatic electronic effects. Our time-dependent tight-binding approach incorporates both an explicit quantum mechanical electronic system and an explicit representation of a set of classical ions. The coupled evolution of the ions and electrons allows us to explore phenomena that lie beyond the approximations made in classical molecular dynamics simulations and in theories of electronic stopping. We report a velocity-dependent charge-localization phenomenon not predicted by previous theoretical treatments of channelling. This charge localization can be attributed to the excitation of electrons into defect states highly localized on the channelling ion. These modes of excitation only become active when the frequency at which the channelling ion moves from interstitial point to equivalent interstitial point matches the frequency corresponding to excitations from the Fermi level into the localized states. Examining the stopping force exerted on the channelling ion by the electronic system, we find broad agreement with theories of slow ion stopping (a stopping force proportional to velocity) for a low velocity channelling ion (up to about 0.5 nm fs −1 from our calculations), and a reduction in stopping power attributable to the charge localization effect at higher velocities. By exploiting the simplicity of our electronic structure model we are able to illuminate the physics behind the excitation processes that we observe and present an intuitive picture of electronic stopping from a real-space, chemical perspective. (paper)
Wang, Qingdong; Li, Yuzhi; Ma, Qingyu; Guo, Gepu; Tu, Juan; Zhang, Dong
2018-01-01
In order to improve the capability of particle trapping close to the source plane, theoretical and experimental studies on near-field multiple traps of paraxial acoustic vortices (AVs) with a strengthened acoustic gradient force (AGF) generated by a sector transducer array were conducted. By applying the integration of point source radiation, numerical simulations for the acoustic fields generated by the sector transducer array were conducted and compared with those produced by the circular transducer array. It was proved that strengthened AGFs of near-field multiple AVs with higher peak pressures and smaller vortex radii could be produced by the sector transducer array with a small topological charge. The axial distributions of the equivalent potential gradient indicated that the AGFs of paraxial AVs in the near field were much higher than those in the far field, and the distances at the near-field vortex antinodes were also proved to be the ideal trapping positions with relatively higher AGFs. With the established 8-channel AV generation system, theoretical studies were also verified by the experimental measurements of pressure and phase for AVs with various topological charges. The formation of near-field multiple paraxial AVs was verified by the cross-sectional circular pressure distributions with perfect phase spirals around central pressure nulls, and was also proved by the vortex nodes and antinodes along the center axis. The favorable results demonstrated the feasibility of generating near-field multiple traps of paraxial AVs with strengthened AGF using the sector transducer array, and suggested the potential applications of close-range particle trapping in biomedical engineering.
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)
Microscopic mean field approximation and beyond with the Gogny force
Directory of Open Access Journals (Sweden)
Péru S.
2014-03-01
Full Text Available Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. A brief review on the main results obtained in this approach is presented. After a reminder on the method and on the first results concerning giant resonances in deformed Mg and Si isotopes, the multipole responses up to octupole in the deformed and heavy nucleus 238U are discussed. In order to analyse soft dipole modes in exotic nuclei, the dipole responses have been studied in Ne isotopes and in N=16 isotopes, for which results are presented. In these nuclei, the QRPA results on the low lying 2+ states are compared to the 5-Dimensional Collective Hamiltonian ones.
Sigma exchange in the nuclear force and effective field theory
International Nuclear Information System (INIS)
Donoghue, John F.
2006-01-01
In the phenomenological description of the nuclear interaction an important role is traditionally played by the exchange of a scalar I=0 meson, the sigma, of mass 500-600 MeV, which however is not seen clearly in the particle spectrum and which has a very ambiguous status in QCD. I show that a remarkably simple and reasonably controlled combination of ingredients can reproduce the features of this part of the nuclear force. The use of chiral perturbation theory calculations for two pion exchange supplemented by the Omnes function for pion rescattering suffices to reproduce the magnitude and shape of the exchange of a supposed σ particle. I also attempt to relate this description to the contact interaction that enters more modern descriptions of the internucleon interaction
Force Structure Matters: The US Field Artillery in Operational Art
2015-05-23
2003 (Fort Sill, OK: US Army Field Artillery Center, 2004), 62-63. 3 Sean Bateman and Steven Hady, “King of Battle Once Again: An Organizational...To What Ends Military Power?” International Security 4, no. 4 (Spring 1980): 3- 35. Bateman , Sean and Steven Hady. “King of Battle Once Again: An
Acoustic Force Density Acting on Inhomogeneous Fluids in Acoustic Fields
DEFF Research Database (Denmark)
Karlsen, Jonas Tobias; Augustsson, Per; Bruus, Henrik
2016-01-01
, the theory predicts a relocation of the inhomogeneities into stable field-dependent configurations, which are qualitatively different from the horizontally layered configurations due to gravity. Experimental validation is obtained by confocal imaging of aqueous solutions in a glass-silicon microchip....
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
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.
International Nuclear Information System (INIS)
Vrhovac, S.B.; Petrovic, Z.Lj.
1995-01-01
Momentum - transfer approximation is applied to momentum and energy balance equations describing reacting particle swarms in gases in crossed electric and magnetic fields. Transport coefficients of charged particles undergoing both inelastic and reactive, non-particle-conserving collisions with a gas of neutral molecules are calculated. Momentum - transfer theory (MTT) has been developed mainly by Robson and collaborators. It has been applied to a single reactive gas and mixtures of reactive gases in electric field only. MTT has also been applied in crossed electric and magnetic fields recently and independently of our work but the reactive collisions were not considered. Consider a swarm of electrons of charge e and mass m moving with velocity rvec v through a neutral gas under the influence of an applied electric rvec E and magnetic rvec B field. The collision processes which we shall investigate are limited to elastic, inelastic and reactive collisions of electrons with gas molecules. Here we interpret reactive collisions as collisions which produce change in number of the swarm particles. Reactive collisions involve creation (ionization by electron impact) or loss (electron attachment) of swarm particles. We consider only single ionization in approximation of the mass ratio m/m 0 0 are masses of electrons and neutral particles, respectively. We assume that the stage of evolution of the swarm is the hydrodynamic limit (HDL). In HDL, the space - time dependence of all properties is carried by the number density n of swarm particles
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...
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.
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
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.
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.
Matter waves from localized sources in homogeneous force fields
Kramer, Tobias
2010-01-01
We derive a scattering theory in constant potentials based on the energy-dependent Green function. This approach enables us to formulate modern experiments in terms of Green function. One application discussed is the photodetachment of electrons in external electromagnetic fields. In this case an intricate currentdensity distributions exists, that can be explained in terms of interfering classical trajectories. We also derive analytically the two-dimensional Green function in perpendicular el...
The forced flow high field test facility SULTAN
International Nuclear Information System (INIS)
Horvath, I.; Vecsey, G.; Weymuth, P.
1984-01-01
The construction of the 8 Tesla, 1 m bore Test Facility SULTAN - I, a common action of ENEA (I-Frascati), ECN (NL-Petten) and SIN (CH-Villigen), is completed. Results on assembly, cooldown and the first operation of the whole system are presented. The SULTAN facility provides a wide range of capability of parameter variations (field, current, cooling) for the investigation of steady state performance and stability of technical superconductors unders nominal and limiting conditions
Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations.
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
Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme
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.
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Energy Technology Data Exchange (ETDEWEB)
Schoenbauer, Ben [NorthernSTAR, St. Paul, MN (United States); Bohac, Dave [NorthernSTAR, St. Paul, MN (United States); McAlpine, Jack [NorthernSTAR, St. Paul, MN (United States); Hewett, Martha [NorthernSTAR, St. Paul, MN (United States)
2017-06-01
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called "combi" systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Energy Technology Data Exchange (ETDEWEB)
Schoenbauer, Ben [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Bohac, Dave [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; McAlpine, Jake [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Hewett, Martha [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership
2017-06-23
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called 'combi' systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
International Nuclear Information System (INIS)
McMorrow, D.; Knudson, A.R.; Melinger, J.S.; Buchner, S.
1999-01-01
The results presented here reveal a surprising dependence of the charge-collection efficiency of LT GaAs FETs (field effect transistors) on the depth profile of the deposited charge. Investigation of the temporal dependence of the signal amplitude, carrier density contours, and potential contours reveals different mechanisms for charge collection arising from carriers deposited above and below the LT GaAs buffer layer, respectively. In particular, carriers deposited below the LT GaAs buffer layer dissipate slowly and give rise to a persistent charge collection that is associated with a bipolar-like gain process. These results may be of significance in understanding the occurrence of single-event upsets from protons, neutrons, and large-angle, glancing heavy-ion strikes. (authors)
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
Charged tensor matter fields and Lorentz symmetry violation via spontaneous symmetry breaking
International Nuclear Information System (INIS)
Colatto, L.P.; Penna, A.L.A.; Santos, W.C.
2003-10-01
We consider a model with a charged vector field along with a Cremmer-Scherk-Kalb-Ramond (CSKR) matter field coupled to a U(1) gauge potential. We obtain a natural Lorentz symmetry violation due to the local U(1) spontaneous symmetry breaking mechanism triggered by the imaginary part of the vector matter. The choice of the unitary gauge leads to the decoupling of the gauge-Kr sector from the Higgs-Kr sector. The excitation spectrum is carefully analyzed and the physical modes are identified. We propose an identification of the neutral massive spin-1 Higgs-like field with the massive Z' boson of the so-called mirror matter models. (author)
Spin dynamics in relativistic ionization with highly charged ions in super-strong laser fields
International Nuclear Information System (INIS)
Klaiber, Michael; Yakaboylu, Enderalp; Bauke, Heiko; Hatsagortsyan, Karen Z; Müller, Carsten; Paulus, Gerhard G
2014-01-01
Spin dynamics and induced spin effects in above-threshold ionization of hydrogenlike highly charged ions in super-strong laser fields are investigated. Spin-resolved ionization rates in the tunnelling regime are calculated by employing two versions of a relativistic Coulomb-corrected strong-field approximation (SFA). An intuitive simpleman model is developed which explains the derived scaling laws for spin flip and spin asymmetry effects. The intuitive model as well as our ab initio numerical simulations support the analytical results for the spin effects obtained in the dressed SFA where the impact of the laser field on the electron spin evolution in the bound state is taken into account. In contrast, the standard SFA is shown to fail in reproducing spin effects in ionization even at a qualitative level. The anticipated spin-effects are expected to be measurable with modern laser techniques combined with an ion storage facility. (paper)
International Nuclear Information System (INIS)
Yoon, Sangcheol; Hwang, Inchan; Park, Byoungchoo
2015-01-01
The loss of photocurrent efficiency by space-charge effects in organic solar cells with energetic disorder was investigated to account for how energetic disorder incorporates space-charge effects, utilizing a drift-diffusion model with field-dependent charge-pair dissociation and suppressed bimolecular recombination. Energetic disorder, which induces the Poole–Frenkel behavior of charge carrier mobility, is known to decrease the mobility of charge carriers and thus reduces photovoltaic performance. We found that even if the mobilities are the same in the absence of space-charge effects, the degree of energetic disorder can be an additional parameter affecting photocurrent efficiency when space-charge effects occur. Introducing the field-dependence parameter that reflects the energetic disorder, the behavior of efficiency loss with energetic disorder can differ depending on which charge carrier is subject to energetic disorder. While the energetic disorder that is applied to higher-mobility charge carriers decreases photocurrent efficiency further, the efficiency loss can be suppressed when energetic disorder is applied to lower-mobility charge carriers. (paper)
International Nuclear Information System (INIS)
Toms, D.J.
1994-01-01
It is shown how the effective action formalism and ζ-function regularization can be used to study Bose-Einstein condensation for a relativistic charged scalar field in a general homogeneous magnetic field in a spacetime of arbitrary dimension. In the special case where the magnetic field has only one component, Bose-Einstein condensation occurs at high temperature only for D≥5 where D is the spatial dimension. When Bose-Einstein condensation does occur the ground-state expectation value of the scalar field is not constant and we determine its value. If the magnetic field has p independent nonzero components we show that the condition for Bose-Einstein condensation is D≥3+2p. In particular, Bose-Einstein condensation can never occur if the magnetic field has all of its independent components nonzero. The problem of Bose-Einstein condensation in a cylindrical box in D spatial dimensions with a uniform magnetic field directed along the axis of the cylinder is also discussed
Energy Technology Data Exchange (ETDEWEB)
Sinyavskii, E. P., E-mail: sinyavskii@gmail.com [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Karapetyan, S. A., E-mail: karapetyan.sa@gmail.com [Shevchenko Pridnestrovskii State University (Moldova, Republic of)
2011-08-15
The mobility of charge carriers {mu} in a parabolic quantum well in an electric field E directed along the size-confinement axis is calculated. With consideration for scattering of charge carriers at a rough surface, the mobility {mu} is shown to decrease with increasing E. A physical interpretation of this effect is proposed.
Dynamics of charge carrier trapping in NO 2 sensors based on ZnO field-effect transistors
Andringa, A.-M.; Vlietstra, N.; Smits, E.C.P.; Spijkman, M.-J.; Gomes, H.L.; Klootwijk, J.H.; Blom, P.W.M.; Leeuw, D.M. de
2012-01-01
Nitrogen dioxide (NO 2) detection with ZnO field-effect transistors is based on charge carrier trapping. Here we investigate the dynamics of charge trapping and recovery as a function of temperature by monitoring the threshold voltage shift. The threshold voltage shifts follow a
Timokhin, A. N.; Arons, J.
2013-02-01
We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs. We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc2/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/jGJ > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/jGJ generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be
Photo-excited charge collection spectroscopy probing the traps in field-effect transistors
Im, Seongil; Kim, Jae Hoon
2013-01-01
Solid state field-effect devices such as organic and inorganic-channel thin-film transistors (TFTs) have been expected to promote advances in display and sensor electronics. The operational stabilities of such TFTs are thus important, strongly depending on the nature and density of charge traps present at the channel/dielectric interface or in the thin-film channel itself. This book contains how to characterize these traps, starting from the device physics of field-effect transistor (FET). Unlike conventional analysis techniques which are away from well-resolving spectral results, newly-introduced photo-excited charge-collection spectroscopy (PECCS) utilizes the photo-induced threshold voltage response from any type of working transistor devices with organic-, inorganic-, and even nano-channels, directly probing on the traps. So, our technique PECCS has been discussed through more than ten refereed-journal papers in the fields of device electronics, applied physics, applied chemistry, nano-devices and materia...
Thermodynamic properties for applications in chemical industry via classical force fields.
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.
Entropy Exchange in Coupled Field-Superconducting Charge Qubit System with Intrinsic Decoherence
Institute of Scientific and Technical Information of China (English)
SHAO Bin; ZHANG Jian; ZOU Jian
2006-01-01
Based on the intrinsic decoherence effect, partial entropy properties of a super conducting charge qubitinside a single-mode cavity field is investigated, and entropy exchange which is recently regarded as a kind of anti-correlated behavior of the entropy between subsystems is explored. Our results show that although the intrinsic decoherenceleads to an effective irreversible evolution of the interacting system due to a suppression of coherent quantum features through the decay of off-diagonal matrix elements of the density operator and has an apparently influence on the partial entropy of two individual subsystems, it does not effect the entropy exchange between the two subsystems.
On the motion of a charged particle in the field of a magnetic monopole
International Nuclear Information System (INIS)
Bollini, C.G.; Ferreira, P.L.
1977-01-01
A quantum mechanical treatment of the motion of a charged particle in the field of fixed magnetic monopole is given based on a representation of the corresponding vector potential. The results are closely similar to those obtained in the work of T.S. Wu and C.N. Yang which stems from ideas borrowed from the mathematical fiber bundle theory. Although the present paper deals with the non-relativistic problems, it is clear that the extension to the case of a Pauli or Dirac particle can be easily done using the spinor monopole harmonics [pt
Pala, M G; Baltazar, S; Martins, F; Hackens, B; Sellier, H; Ouisse, T; Bayot, V; Huant, S
2009-07-01
We study scanning gate microscopy (SGM) in open quantum rings obtained from buried semiconductor InGaAs/InAlAs heterostructures. By performing a theoretical analysis based on the Keldysh-Green function approach we interpret the radial fringes observed in experiments as the effect of randomly distributed charged defects. We associate SGM conductance images with the local density of states (LDOS) of the system. We show that such an association cannot be made with the current density distribution. By varying an external magnetic field we are able to reproduce recursive quasi-classical orbits in LDOS and conductance images, which bear the same periodicity as the Aharonov-Bohm effect.
Derivation of sum rules for quark and baryon fields. [light-like charges
Energy Technology Data Exchange (ETDEWEB)
Bongardt, K [Karlsruhe Univ. (TH) (Germany, F.R.). Inst. fuer Theoretische Kernphysik
1978-08-21
In an analogous way to the Weinberg sum rules, two spectral-function sum rules for quark and baryon fields are derived by means of the concept of lightlike charges. The baryon sum rules are valid for the case of SU/sub 3/ as well as for SU/sub 4/ and the one-particle approximation yields a linear mass relation. This relation is not in disagreement with the normal linear GMO formula for the baryons. The calculated masses of the first resonance states agree very well with the experimental data.
Transverse kinetics of a charged drop in an external electric field
International Nuclear Information System (INIS)
Bondarenko, S.; Komoshvili, K.
2016-01-01
We investigate a non-equilibrium behavior of a small, dense and charged drop in the transverse plane. A collective motion of the drop’s particles with constant entropy is described. Namely, we solve Vlasov’s equation with non-isotropic initial conditions. Thereby a non-equilibrium distribution function of the process of the droplet evolution in the transverse plane is calculated. An external electric field is included in the initial conditions of the equation that affects on the form of the obtained solution. Applicability of the results to the description of initial states of quark-gluon plasma is also discussed
Transverse kinetics of a charged drop in an external electric field
Energy Technology Data Exchange (ETDEWEB)
Bondarenko, S.; Komoshvili, K. [Ariel University (Israel)
2016-01-22
We investigate a non-equilibrium behavior of a small, dense and charged drop in the transverse plane. A collective motion of the drop’s particles with constant entropy is described. Namely, we solve Vlasov’s equation with non-isotropic initial conditions. Thereby a non-equilibrium distribution function of the process of the droplet evolution in the transverse plane is calculated. An external electric field is included in the initial conditions of the equation that affects on the form of the obtained solution. Applicability of the results to the description of initial states of quark-gluon plasma is also discussed.
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.
Mixing of charged and neutral Bose condensates at nonzero temperature and magnetic field
Directory of Open Access Journals (Sweden)
Haber Alexander
2017-01-01
Full Text Available It is expected that in the interior of compact stars a proton superconductor coexists with and couples to a neutron superfluid. Starting from a field-theoretical model for two complex scalar fields – one of which is electrically charged – we derive a Ginzburg-Landau potential which includes entrainment between the two fluids and temperature effects from thermal excitations of the two scalar fields and the gauge field. The Ginzburg-Landau description is then used for an analysis of the phase structure in the presence of an external magnetic field. In particular, we study the effect of the superfluid on the flux tube phase by computing the various critical magnetic fields and deriving an approximation for the flux tube interaction. As a result, we point out differences to the naive expectations from an isolated superconductor, for instance the existence of a first-order flux tube onset, resulting in a more complicated phase structure in the region between type-I and type-II superconductivity.
Existence of charges and mass-spliting in relativistic quantum field theory
International Nuclear Information System (INIS)
Gal-Ezer, E.; Horwitz, L.P.
1976-01-01
The existence of charge operators associated with integrals of local densities in the (Wightman) framework of quantum field theory, in the presence of explicit symmetry breaking, can be demonstrated in certain cases. Their construction, in terms of null-plane integrals, is rather delicate. The possibility that a finite number of null-plane charges, which includes the Poincare generators, close on an algebra whose irreducible representations contain particles with different masses is considered; domain problems are shown to invalidate the basic hypotheses of the O'Raifeartaigh theorem. Null-plane Fourier transforms, which enter into the discussion of current algebra at infinite momentum, are also studied. It is shown that slns behavior is the maximal growth of high energy off mass shell amplitudes consistent with the existence of null-plane charges and null-plane Fourier transforms. Under the assumption that asymptotic states exist, these results also hold in the case of spontaneously broken chiral symmetry, with massless pseudoscalar Goldstone bosons
Baeg, Kang-Jun; Kim, Juhwan; Khim, Dongyoon; Caironi, Mario; Kim, Dong-Yu; You, In-Kyu; Quinn, Jordan R; Facchetti, Antonio; Noh, Yong-Young
2011-08-01
Ambipolar π-conjugated polymers may provide inexpensive large-area manufacturing of complementary integrated circuits (CICs) without requiring micro-patterning of the individual p- and n-channel semiconductors. However, current-generation ambipolar semiconductor-based CICs suffer from higher static power consumption, low operation frequencies, and degraded noise margins compared to complementary logics based on unipolar p- and n-channel organic field-effect transistors (OFETs). Here, we demonstrate a simple methodology to control charge injection and transport in ambipolar OFETs via engineering of the electrical contacts. Solution-processed caesium (Cs) salts, as electron-injection and hole-blocking layers at the interface between semiconductors and charge injection electrodes, significantly decrease the gold (Au) work function (∼4.1 eV) compared to that of a pristine Au electrode (∼4.7 eV). By controlling the electrode surface chemistry, excellent p-channel (hole mobility ∼0.1-0.6 cm(2)/(Vs)) and n-channel (electron mobility ∼0.1-0.3 cm(2)/(Vs)) OFET characteristics with the same semiconductor are demonstrated. Most importantly, in these OFETs the counterpart charge carrier currents are highly suppressed for depletion mode operation (I(off) 0.1-0.2 mA). Thus, high-performance, truly complementary inverters (high gain >50 and high noise margin >75% of ideal value) and ring oscillators (oscillation frequency ∼12 kHz) based on a solution-processed ambipolar polymer are demonstrated.
Fang, Yiqi; Lu, Qinghong; Wang, Xiaolei; Zhang, Wuhong; Chen, Lixiang
2017-02-01
The study of vortex dynamics is of fundamental importance in understanding the structured light's propagation behavior in the realm of singular optics. Here, combining with the large-angle holographic lithography in photoresist, a simple experiment to trace and visualize the vortex birth and splitting of light fields induced by various fractional topological charges is reported. For a topological charge M =1.76 , the recorded microstructures reveal that although it finally leads to the formation of a pair of fork gratings, these two vortices evolve asynchronously. More interestingly, it is observed on the submicron scale that high-order topological charges M =3.48 and 3.52, respectively, give rise to three and four characteristic forks embedded in the samples with one-wavelength resolution of about 450 nm. Numerical simulations based on orbital angular momentum eigenmode decomposition support well the experimental observations. Our method could be applied effectively to study other structured matter waves, such as the electron and neutron beams.
Emittance growth due to static and radiative space charge forces in an electron bunch compressor
Talman, Richard; Stulle, Frank
2009-01-01
Evolution of short intense electron bunches passing through bunch-compressing beam lines is studied using the UAL (Unified Accelerator Libraries) string space charge formulation [R. Talman, Phys. Rev. ST Accel. Beams 7, 100701 (2004); N. Malitsky and R. Talman, in Proceedings of the 9th European Particle Accelerator Conference, Lucerne, 2004 (EPS-AG, Lucerne, 2004); R. Talman, Accelerator X-Ray Sources (Wiley-VCH, Weinheim, 2006), Chap. 13]. Three major configurations are studied, with the first most important and studied in greatest detail (because actual experimental results are available and the same results have been simulated with other codes): (i) Experimental bunch compression results were obtained at CTF-II, the CERN test facility for the “Compact Linear Collider” using electrons of about 40 MeV. Previous simulations of these results have been performed (using trafic4* [A. Kabel et al., Nucl. Instrum. Methods Phys. Res., Sect. A 455, 185 (2000)] and elegant [M. Borland, Argonne National Laboratory...
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
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics.
Zheng, Mo; Li, Xiaoxia; Guo, Li
2013-04-01
Reactive force field (ReaxFF), a recent and novel bond order potential, allows for reactive molecular dynamics (ReaxFF MD) simulations for modeling larger and more complex molecular systems involving chemical reactions when compared with computation intensive quantum mechanical methods. However, ReaxFF MD can be approximately 10-50 times slower than classical MD due to its explicit modeling of bond forming and breaking, the dynamic charge equilibration at each time-step, and its one order smaller time-step than the classical MD, all of which pose significant computational challenges in simulation capability to reach spatio-temporal scales of nanometers and nanoseconds. The very recent advances of graphics processing unit (GPU) provide not only highly favorable performance for GPU enabled MD programs compared with CPU implementations but also an opportunity to manage with the computing power and memory demanding nature imposed on computer hardware by ReaxFF MD. In this paper, we present the algorithms of GMD-Reax, the first GPU enabled ReaxFF MD program with significantly improved performance surpassing CPU implementations on desktop workstations. The performance of GMD-Reax has been benchmarked on a PC equipped with a NVIDIA C2050 GPU for coal pyrolysis simulation systems with atoms ranging from 1378 to 27,283. GMD-Reax achieved speedups as high as 12 times faster than Duin et al.'s FORTRAN codes in Lammps on 8 CPU cores and 6 times faster than the Lammps' C codes based on PuReMD in terms of the simulation time per time-step averaged over 100 steps. GMD-Reax could be used as a new and efficient computational tool for exploiting very complex molecular reactions via ReaxFF MD simulation on desktop workstations. Copyright © 2013 Elsevier Inc. All rights reserved.
Modeling the sorption dynamics of NaH using a reactive force field
International Nuclear Information System (INIS)
Ojwang, J. G. O.; Santen, Rutger van; Kramer, Gert Jan; Duin, Adri C. T. van; Goddard, William A. III
2008-01-01
We have parametrized a reactive force field for NaH, ReaxFF NaH , against a training set of ab initio derived data. To ascertain that ReaxFF NaH is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF NaH was done. The results and trend of ReaxFF NaH are found to be consistent with ab initio values. Further validation includes comparing the equations of state of condensed phases of Na and NaH as calculated from ab initio and ReaxFF NaH . There is a good match between the two results, showing that ReaxFF NaH is correctly parametrized by the ab initio training set. ReaxFF NaH has been used to study the dynamics of hydrogen desorption in NaH particles. We find that ReaxFF NaH properly describes the surface molecular hydrogen charge transfer during the abstraction process. Results on heat of desorption versus cluster size shows that there is a strong dependence on the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. To gain more insight into the structural transformations of NaH during thermal decomposition, we performed a heating run in a molecular dynamics simulation. These runs exhibit a series of drops in potential energy, associated with cluster fragmentation and desorption of molecular hydrogen. This is consistent with experimental evidence that NaH dissociates at its melting point into smaller fragments
An electric field in a gravitational field
International Nuclear Information System (INIS)
Harpaz, Amos
2005-01-01
The behaviour of an electric field in a gravitational field is analysed. It is found that due to the mass (energy) of the electric field, it is subjected to gravity and it falls in the gravitational field. This fall curves the electric field, a stress force (a reaction force) is created, and the interaction of this reaction force with the static charge gives rise to the creation of radiation
International Nuclear Information System (INIS)
Stuchlik, Zdenek; Kolos, Martin
2016-01-01
To test the role of large-scale magnetic fields in accretion processes, we study the dynamics of the charged test particles in the vicinity of a black hole immersed into an asymptotically uniform magnetic field. Using the Hamiltonian formalism of the charged particle dynamics, we examine chaotic scattering in the effective potential related to the black hole gravitational field combined with the uniform magnetic field. Energy interchange between the translational and oscillatory modes of the charged particle dynamics provides a mechanism for charged particle acceleration along the magnetic field lines. This energy transmutation is an attribute of the chaotic charged particle dynamics in the combined gravitational and magnetic fields only, the black hole rotation is not necessary for such charged particle acceleration. The chaotic scatter can cause a transition to the motion along the magnetic field lines with small radius of the Larmor motion or vanishing Larmor radius, when the speed of the particle translational motion is largest and it can be ultra-relativistic. We discuss the consequences of the model of ionization of test particles forming a neutral accretion disc, or heavy ions following off-equatorial circular orbits, and we explore the fate of heavy charged test particles after ionization where no kick of heavy ions is assumed and only the switch-on effect of the magnetic field is relevant. We demonstrate that acceleration and escape of the ionized particles can be efficient along the Kerr black hole symmetry axis parallel to the magnetic field lines. We show that a strong acceleration of the ionized particles to ultra-relativistic velocities is preferred in the direction close to the magnetic field lines. Therefore, the process of ionization of Keplerian discs around the Kerr black holes can serve as a model of relativistic jets. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Stuchlik, Zdenek; Kolos, Martin [Silesian University in Opava, Faculty of Philosophy and Science, Institute of Physics and Research Centre of Theoretical Physics and Astrophysics, Opava (Czech Republic)
2016-01-15
To test the role of large-scale magnetic fields in accretion processes, we study the dynamics of the charged test particles in the vicinity of a black hole immersed into an asymptotically uniform magnetic field. Using the Hamiltonian formalism of the charged particle dynamics, we examine chaotic scattering in the effective potential related to the black hole gravitational field combined with the uniform magnetic field. Energy interchange between the translational and oscillatory modes of the charged particle dynamics provides a mechanism for charged particle acceleration along the magnetic field lines. This energy transmutation is an attribute of the chaotic charged particle dynamics in the combined gravitational and magnetic fields only, the black hole rotation is not necessary for such charged particle acceleration. The chaotic scatter can cause a transition to the motion along the magnetic field lines with small radius of the Larmor motion or vanishing Larmor radius, when the speed of the particle translational motion is largest and it can be ultra-relativistic. We discuss the consequences of the model of ionization of test particles forming a neutral accretion disc, or heavy ions following off-equatorial circular orbits, and we explore the fate of heavy charged test particles after ionization where no kick of heavy ions is assumed and only the switch-on effect of the magnetic field is relevant. We demonstrate that acceleration and escape of the ionized particles can be efficient along the Kerr black hole symmetry axis parallel to the magnetic field lines. We show that a strong acceleration of the ionized particles to ultra-relativistic velocities is preferred in the direction close to the magnetic field lines. Therefore, the process of ionization of Keplerian discs around the Kerr black holes can serve as a model of relativistic jets. (orig.)
Charge transfer of He2+ with H in a strong magnetic field
International Nuclear Information System (INIS)
Liu Chun-Lei; Zou Shi-Yang; He Bin; Wang Jian-Guo
2015-01-01
By solving a time-dependent Schrödinger equation (TDSE), we studied the electron capture process in the He 2+ +H collision system under a strong magnetic field in a wide projectile energy range. The strong enhancement of the total charge transfer cross section is observed for the projectile energy below 2.0 keV/u. With the projectile energy increasing, the cross sections will reduce a little and then increase again, compared with those in the field-free case. The cross sections to the states with different magnetic quantum numbers are presented and analyzed where the influence due to Zeeman splitting is obviously found, especially in the low projectile energy region. The comparison with other models is made and the tendency of the cross section varying with the projectile energy is found closer to that from other close coupling models. (paper)
Electric field and energy of a point electric charge between confocal hyperbolaidal electrodes
Energy Technology Data Exchange (ETDEWEB)
Ley-Koo, E. [Universidad Nacional Autonoma de Mexico, Mexico, D. F. (Mexico)
2001-06-01
The electric potential and intensity field, as well as the energy of a point electric charge between confocal hyperboloidal electrodes is evaluated as a superposition of prolate spheroidal harmonics using the Green-function technique. This study is motivated by the need to model the electric field between the tip and the sample in a scanning tunnelling microscope, and it can also be applied to a conductor-insulator-conductor junction. [Spanish] Los campos de potencial y de intensidad electrica, asi como la energia de una carga electrica puntual entre electrodos hiperboloidales confocales se evaluan como superposiciones de armonicos esferoidales prolatos usando la tecnica de la funcion de Green. Este estudio ha sido motivado por la necesidad de modelar el campo electrico entre la punta y la muestra de un microscopio de tunelamiento y barrido, y se puede aplicar tambien a una union de conductor-aislante-conductor.
Non-linear diffusion of charged particles due to stochastic electromagnetic fields
International Nuclear Information System (INIS)
Martins, A.M.; Balescu, R.; Mendonca, J.T.
1989-01-01
It is well known that the energy confinement times observed in tokamak cannot be explained by the classical or neo-classical transport theory. The alternative explanations are based on the existence of various kinds of micro-instabilities, or on the stochastic destruction of the magnetic surfaces, due to the interaction of magnetic islands of different helicities. In the absence of a well established theory of anomalous transport it is perhaps important to study in some detail the diffusion coefficient of single charged particles in the presence of electromagnetic fluctuation, because it can provide the physical grounds for more complete and self-consistent calculations. In the present work we derive a general expression for the transverse diffusion coefficient of electrons and ions in a constant magnetic field and in the presence of space and time dependent electromagnetic fluctuation. We neglect macroscopic drifts due to inhomogeneity and field curvatures, but retain finite Larmor radius effects. (author) 3 refs
In situ electric fields causing electro-stimulation from conductor contact of charged human
International Nuclear Information System (INIS)
Nagai, T.; Hirata, A.
2010-01-01
Contact currents flow from/into a human body when touching an object such as a metal structure with a different electric potential. These currents can stimulate muscle and peripheral nerves. In this context, computational analyses of in situ electric fields caused by the contact current have been performed, while their effectiveness for transient contact currents has not well been investigated. In the present study, using an anatomically based human model, a dispersive finite-difference time-domain model was utilised to computed transient contact current and in situ electric fields from a charged human. Computed in situ electric fields were highly localised in the hand. In order to obtain an insight into the relationship between in situ electric field and electro-stimulation, cell-maximum and 5-mm averaged in situ electric fields were computed and compared with strength-duration curves. The comparison suggests that both measures could be larger than thresholds derived from the strength- duration curves with parameters used in previous studies. (authors)
Magnetic fields produced by rotating symmetrical bodies with homogeneous surface charge density
International Nuclear Information System (INIS)
Espejel-Morales, R; Murguía-Romero, G; Calles, A; Cabrera-Bravo, E; Morán-López, J L
2016-01-01
We present a numerical calculation for the stationary magnetic field produced by different rotating bodies with homogeneous and constant surface charge density. The calculation is done by superposing the magnetic field produced by a set of loops of current which mimic the magnetic field produced by belts of current defined by slices of fixed width. We consider the cases of a sphere, ellipsoids, open and closed cylinders and a combination of these in a dumbbell -like shell. We also plot their magnetic field lines using a technique that make use of the Runge–Kutta fourth-order method. Up to our knowledge, the case of closed cylinders was not calculated before. In contrast to previous results, we find that the magnetic field inside finite hollow bodies is homogeneous only in the case of a sphere. This is consequence of the fact that, for the sphere, the surface of any slice taken perpendicularly to the rotation axis, depends only on its thickness, like in the case of an infinite cylinder. (paper)
Effect of surface bilayer charges on the magnetic field around ionic channels
Energy Technology Data Exchange (ETDEWEB)
Gomes Soares, Marília Amável [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Cortez, Celia Martins, E-mail: ccortezs@ime.uerj.br [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Applied Mathematics, Rio de Janeiro State University (Brazil); Oliveira Cruz, Frederico Alan de [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Physics, Rural Federal University of Rio de Janeiro (Brazil); Silva, Dilson [Post-graduation in Computational Sciences, Rio de Janeiro State University (Brazil); Department of Applied Mathematics, Rio de Janeiro State University (Brazil)
2017-01-01
In this work, we present a physic-mathematical model for representing the ion transport through membrane channels, in special Na{sup +} and K{sup +}-channels, and discuss the influence of surface bilayer charges on the magnetic field behavior around the ionic current. The model was composed of a set of equations, including: a nonlinear differential Poisson-Boltzmann equation which usually allows to estimate the surface potentials and electric potential profile across membrane; equations for the ionic flux through channel and the ionic current density based on Armstrong's model for Na{sup +} and K{sup +} permeability and other Physics concepts; and a magnetic field expression derived from the classical Ampère equation. Results from computational simulations using the finite element method suggest that the ionic permeability is strongly dependent of surface bilayer charges, the current density through a K{sup +}-channel is very less sensible to temperature changes than the current density through a Na{sup +}- channel, active Na{sup +}-channels do not directly interfere with the K{sup +}-channels around, and vice-versa, since the magnetic perturbation generated by an active channel is of short-range.
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
Unsteady hydrodynamic forces acting on a robotic hand and its flow field.
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.
Ignjatovic, Milan; Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Djuric, Radivoje
2014-11-01
A model of corona sheath that surrounds the thin core of the lightning channel has been investigated by using a generalized traveling current source return stroke model. The lightning channel is modeled by a charged corona sheath that stretches around a highly conductive central core through which the main current flows. The channel core with the negatively charged outer channel sheath forms a strong electric field, with an overall radial orientation. The return stroke process is modeled as the negative leader charge in the corona sheath being discharged by the positive charge coming from the channel core. Expressions that describe how the corona sheath radius evolves during the return stroke are obtained from the corona sheath model, which predicts charge motion within the sheath. The corona sheath model, set forth by Maslowski and Rakov (2006), Tausanovic et al. (2010), Marjanovic and Cvetic (2009), Cvetic et al. (2011) and Cvetic et al. (2012), divides the sheath onto three zones: zone 1 (surrounding the channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (the outer zone, representing uncharged virgin air). In the present study, we have assumed a constant electric field inside zone 1, as suggested by experimental research of corona discharges in coaxial geometry conducted by Cooray (2000). The present investigation builds upon previous studies by Tausanovic et al. (2010) and Cvetic et al. (2012) in several ways. The value of the breakdown electric field has been varied for probing its effect on channel charge distribution prior and during the return stroke. With the aim of investigating initial space charge distribution along the channel, total electric field at the outer surface of the channel corona sheath, just before the return stroke, is calculated and compared for various return stroke models. A self-consistent algorithm is applied to the generalized traveling current source return stroke model, so that the
International Nuclear Information System (INIS)
Hamabe, Masaki; Izawa, Hiroaki; Takeno, Hiromasa; Nakamoto, Satoshi; Ichimura, Kazuya; Nakashima, Yousuke
2016-01-01
In D- 3 He fusion power generation, an application of direct energy conversion is expected in which separation of charged particles is necessary. A cusp-type direct energy converter (CuspDEC) was proposed as a charge separation device, but its performance was degraded for a high density plasma. The goal of the present study is to establish an additional method to assist charge separation by using a nonlinear effect of a radio frequency (rf) electric field. Following to the previous study, we experimentally examine the effect of an rf field to electron motion in a CuspDEC device. Two ring electrodes were newly installed in a CuspDEC simulator and the current flowing into the electron collector located in the line cusp region was measured on an rf field application. The significant variation in the current was found, and an improvement of the charge separation can be expected by using the phenomenon appropriately. (author)
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
Georgieva, Miglena K.
2004-03-01
The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.
Energy Technology Data Exchange (ETDEWEB)
Giacalone, J. [Department of Planetary Sciences, University of Arizona, Tucson, AZ (United States)
2017-10-20
We investigate the physics of charged-particle acceleration at spherical shocks moving into a uniform plasma containing a turbulent magnetic field with a uniform mean. This has applications to particle acceleration at astrophysical shocks, most notably, to supernovae blast waves. We numerically integrate the equations of motion of a large number of test protons moving under the influence of electric and magnetic fields determined from a kinematically defined plasma flow associated with a radially propagating blast wave. Distribution functions are determined from the positions and velocities of the protons. The unshocked plasma contains a magnetic field with a uniform mean and an irregular component having a Kolmogorov-like power spectrum. The field inside the blast wave is determined from Maxwell’s equations. The angle between the average magnetic field and unit normal to the shock varies with position along its surface. It is quasi-perpendicular to the unit normal near the sphere’s equator, and quasi-parallel to it near the poles. We find that the highest intensities of particles, accelerated by the shock, are at the poles of the blast wave. The particles “collect” at the poles as they approximately adhere to magnetic field lines that move poleward from their initial encounter with the shock at the equator, as the shock expands. The field lines at the poles have been connected to the shock the longest. We also find that the highest-energy protons are initially accelerated near the equator or near the quasi-perpendicular portion of the shock, where the acceleration is more rapid.
Sherkunov, Yury
2018-03-01
We study theoretically the van der Waals interaction between two atoms out of equilibrium with an isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating, and nonreciprocal due to resonance absorption and emission of virtual photons. We suggest that the van der Waals forces can be controlled and manipulated by tuning the spectrum of artificially created random light.
The dynamics of a charged particle
Rohrlich, Fritz
2008-01-01
Using physical arguments, I derive the physically correct equations of motion for a classical charged particle from the Lorentz-Abraham-Dirac equations (LAD) which are well known to be physically incorrect. Since a charged particle can classically not be a point particle because of the Coulomb field divergence, my derivation accounts for that by imposing a basic condition on the external force. That condition ensures that the particle's finite size charge distribution looks like a point charg...
The charged bubble oscillator: Dynamics and thresholds
Indian Academy of Sciences (India)
The nonlinear, forced oscillations of a bubble in a fluid due to an external pressure field are studied theoretically. ... for the system, delineating different dynamics. Keywords. ..... (c) Power spectral density of the charged and uncharged bub-.
Geometric Phase of the Gyromotion for Charged Particles in a Time-dependent Magnetic Field
International Nuclear Information System (INIS)
Liu, Jian; Qin, Hong
2011-01-01
We study the dynamics of the gyrophase of a charged particle in a magnetic field which is uniform in space but changes slowly with time. As the magnetic field evolves slowly with time, the changing of the gyrophase is composed of two parts. The rst part is the dynamical phase, which is the time integral of the instantaneous gyrofrequency. The second part, called geometric gyrophase, is more interesting, and it is an example of the geometric phase which has found many important applications in different branches of physics. If the magnetic field returns to the initial value after a loop in the parameter space, then the geometric gyrophase equals the solid angle spanned by the loop in the parameter space. This classical geometric gyrophase is compared with the geometric phase (the Berry phase) of the spin wave function of an electron placed in the same adiabatically changing magnetic field. Even though gyromotion is not the classical counterpart of the quantum spin, the similarities between the geometric phases of the two cases nevertheless reveal the similar geometric nature of the different physics laws governing these two physics phenomena.
International Nuclear Information System (INIS)
Zhao Junhui; Thomson, Douglas J; Freund, Michael S; Pilapil, Matt; Pillai, Rajesh G; Aminur Rahman, G M
2010-01-01
Dynamic resistive memory devices based on a conjugated polymer composite (PPy 0 DBS - Li + (PPy: polypyrrole; DBS - : dodecylbenzenesulfonate)), with field-driven ion migration, have been demonstrated. In this work the dynamics of these systems has been investigated and it has been concluded that increasing the applied field can dramatically increase the rate at which information can be 'written' into these devices. A conductance model using space charge limited current coupled with an electric field induced ion reconfiguration has been successfully utilized to interpret the experimentally observed transient conducting behaviors. The memory devices use the rising and falling transient current states for the storage of digital states. The magnitude of these transient currents is controlled by the magnitude and width of the write/read pulse. For the 500 nm length devices used in this work an increase in 'write' potential from 2.5 to 5.5 V decreased the time required to create a transient conductance state that can be converted into the digital signal by 50 times. This work suggests that the scaling of these devices will be favorable and that 'write' times for the conjugated polymer composite memory devices will decrease rapidly as ion driving fields increase with decreasing device size.
Space-charge-limited currents for cathodes with electric field enhanced geometry
Energy Technology Data Exchange (ETDEWEB)
Lai, Dingguo, E-mail: laidingguo@nint.ac.cn; Qiu, Mengtong; Xu, Qifu [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, Xi' an 701124 (China); Huang, Zhongliang [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China)
2016-08-15
This paper presents the approximate analytic solutions of current density for annulus and circle cathodes. The current densities of annulus and circle cathodes are derived approximately from first principles, which are in agreement with simulation results. The large scaling laws can predict current densities of high current vacuum diodes including annulus and circle cathodes in practical applications. In order to discuss the relationship between current density and electric field on cathode surface, the existing analytical solutions of currents for concentric cylinder and sphere diodes are fitted from existing solutions relating with electric field enhancement factors. It is found that the space-charge-limited current density for the cathode with electric-field enhanced geometry can be written in a general form of J = g(β{sub E}){sup 2}J{sub 0}, where J{sub 0} is the classical (1D) Child-Langmuir current density, β{sub E} is the electric field enhancement factor, and g is the geometrical correction factor depending on the cathode geometry.
The Röntgen interaction and forces on dipoles in time-modulated optical fields
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.
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.
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.
Dragt, A. J.; Roberts, P.; Stasevich, T. J.; Dragt, A. Bodoh-Creed A. J.; Roberts, P.; Stasevich, T. J.; Bodoh-Creed, A.; Walstrom, P. L.
2010-01-01
Three-dimensional field distributions from realistic beamline elements can be obtained only by measurement or by numerical solution of a boundary-value problem. In numerical charged-particle map generation, fields along a reference trajectory are differentiated multiple times. Any attempt to differentiate directly such field data multiple times is soon dominated by "noise" due to finite meshing and/or measurement errors. This problem can be overcome by the use of field data on a surface outsi...