Mapping the force field of a hydrogen-bonded assembly

Science.gov (United States)

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

2014-05-01

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

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

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

Science.gov (United States)

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

2017-10-01

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

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

Science.gov (United States)

2016-01-01

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

Effect of a cylindrical thin-shell of matter on the electrostatic self-force on a charge

OpenAIRE

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...

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

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

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

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

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)

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

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

Science.gov (United States)

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

2014-09-16

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

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...

Evaluating amber force fields using computed NMR chemical shifts.

Science.gov (United States)

Koes, David R; Vries, John K

2017-10-01

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

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.

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

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

Science.gov (United States)

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

2011-01-01

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

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

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)

Mass Charge Interactions for Visualizing the Quantum Field

Science.gov (United States)

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.

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

Science.gov (United States)

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

2014-12-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-12-28

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

Charges in gravitational fields: From Fermi, via Hanni-Ruffini-Wheeler, to the 'electric Meissner effect'

Science.gov (United States)

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.

Dynamic force spectroscopy of oppositely charged polyelectrolyte brushes

NARCIS (Netherlands)

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

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.

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

International Nuclear Information System (INIS)

Vega, Ian; Detweiler, Steven

2008-01-01

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

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-04-14

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

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

Science.gov (United States)

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

2016-04-14

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

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

International Nuclear Information System (INIS)

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

2016-01-01

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

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

Quantitative estimation of electro-osmosis force on charged particles inside a borosilicate resistive-pulse sensor.

Science.gov (United States)

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%.

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.

Quantum mechanical force field for water with explicit electronic polarization.

Science.gov (United States)

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

2013-08-07

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

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

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...

Forces in electromagnetic field and gravitational field

OpenAIRE

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...

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)

Implementation of Space Charge Forces in BimBim

CERN Document Server

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.

On the Sensitivity of Peptide Nucleic Acid Duplex Formation and Crystal Dissolution to a Variation of Force-Field Parameters.

Science.gov (United States)

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.

Dynamics of space and polarization charges of ferroelectric thin films measured by atomic force microscopy

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

Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

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

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

Modelling of charged satellite motion in Earth's gravitational and magnetic fields

Science.gov (United States)

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).

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.

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.)

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

Science.gov (United States)

2016-01-01

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

Electromagnetic radiation damping of charges in external gravitational fields (weak field, slow motion approximation). [Harmonic coordinates, weak field slow-motion approximation, Green function

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.

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

International Nuclear Information System (INIS)

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

2016-01-01

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

Novel parallel plate condenser for single particle electrostatic force measurements in atomic force microscope

KAUST Repository

Kwek, Jin Wang

2011-07-01

A combination of small parallel plate condenser with Indium Tin Oxide (ITO) glass slides as electrodes and an atomic force microscope (AFM) is used to characterize the electrostatic behavior of single glass bead microparticles (105-150 μm) glued to the AFM cantilever. This novel setup allows measurements of the electrostatic forces acting on a particle in an applied electrical field to be performed in ambient air conditions. By varying the position of the microparticle between the electrodes and the strength of the applied electric field, the relative contributions of the particle net charge, induced and image charges were investigated. When the microparticle is positioned in the middle of the electrodes, the force acting on the microparticle was linear with the applied electric field and proportional to the microparticle net charge. At distances close to the bottom electrode, the force follows a parabolic relationship with the applied electric field reflecting the contributions of induced and image charges. The method can be used for the rapid evaluation of the charging and polarizability properties of the microparticle as well as an alternative to the conventional Faraday\\'s pail technique. © 2011 Elsevier B.V.

Investigating the impact of visuohaptic simulations for the conceptual understanding of electric field for distributed charges

Science.gov (United States)

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.

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

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

Science.gov (United States)

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

2015-10-08

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

The Electromotive Force in Different Reference Frames

Science.gov (United States)

Adler, Charles L.

2018-05-01

The electromotive force (EMF) is the work per unit charge around a wire loop caused by a time-varying magnetic flux threading the loop. It is due to a force moving the charges around the loop. This is true whether the change in flux is due to the wire loop being stationary and the field changing in time, or the loop moving through a spatially varying field. In the first case, we say that the time-varying magnetic field induces an electric field that provides the force; in the second, we say that the force is due to the magnetic field acting on the charges in the moving loop. The theory of relativity states that both viewpoints must be equivalent, but it is sometimes difficult to harmonize them.

The Martini Coarse-Grained Force Field

NARCIS (Netherlands)

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

2013-01-01

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

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.

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)

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

Report of the Task Force on Computer Charging.

Science.gov (United States)

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…

Maxwell-Faraday Stresses in Electromagnetic Fields and the Self-Force on a Uniformly Accelerating Point Charge

Science.gov (United States)

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…

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

Irreversible mean-field model of the critical behavior of charge-density waves below the threshold for sliding

Science.gov (United States)

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.

Probing surface charge potentials of clay basal planes and edges by direct force measurements.

Science.gov (United States)

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

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

Science.gov (United States)

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

2009-02-17

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

Consistent force fields for saccharides

DEFF Research Database (Denmark)

Rasmussen, Kjeld

1999-01-01

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

Deriving force field parameters for coordination complexes

DEFF Research Database (Denmark)

Norrby, Per-Ola; Brandt, Peter

2001-01-01

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

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.)

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)

Emittance growth due to static and radiative space charge forces in an electron bunch compressor

Science.gov (United States)

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.

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.

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

Marginally bound resonances of charged massive scalar fields in the background of a charged reflecting shell

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.

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

Science.gov (United States)

2014-01-01

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

Electric fields, weighting fields, signals and charge diffusion in detectors including resistive materials

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.

Electric fields, weighting fields, signals and charge diffusion in detectors including resistive materials

CERN Document Server

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.

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

Near field plasmon and force microscopy

NARCIS (Netherlands)

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

1995-01-01

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

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

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Science.gov (United States)

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.

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

Electroweak-charged bound states as LHC probes of hidden forces

Science.gov (United States)

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.

Greybody factors of massive charged fermionic fields in a charged two-dimensional dilatonic black hole

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.)

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

Science.gov (United States)

Vanommeslaeghe, K; MacKerell, A D

2012-12-21

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and charges is required. In the present article, which is part I of a series of two, we present the algorithms for bond perception and atom typing for the CHARMM General Force Field (CGenFF). The CGenFF atom typer first associates attributes to the atoms and bonds in a molecule, such as valence, bond order, and ring membership among others. Of note are a number of features that are specifically required for CGenFF. This information is then used by the atom typing routine to assign CGenFF atom types based on a programmable decision tree. This allows for straightforward implementation of CGenFF's complicated atom typing rules and for equally straightforward updating of the atom typing scheme as the force field grows. The presented atom typer was validated by assigning correct atom types on 477 model compounds including in the training set as well as 126 test-set molecules that were constructed to specifically verify its different components. The program may be utilized via an online implementation at https://www.paramchem.org/ .

CHARGED DUST GRAIN DYNAMICS SUBJECT TO SOLAR WIND, POYNTING–ROBERTSON DRAG, AND THE INTERPLANETARY MAGNETIC FIELD

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.

Osmotic Pressure Simulations of Amino Acids and Peptides Highlight Potential Routes to Protein Force Field Parameterization

Science.gov (United States)

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

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.)

Radical Chemistry and Charge Manipulation with an Atomic Force Microscope

Science.gov (United States)

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).

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.)

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.

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

DNA Immobilization and Hybridization Detection by the Intrinsic Molecular Charge Using Capacitive Field-Effect Sensors Modified with a Charged Weak Polyelectrolyte Layer.

Science.gov (United States)

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.

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...

Theoretical assessment of the disparity in the electrostatic forces between two point charges and two conductive spheres of equal radii

Science.gov (United States)

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.

The universal C*-algebra of the electromagnetic field II. Topological charges and spacelike linear fields

Science.gov (United States)

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.

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.)

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...

Resonance behavior in the presence of space charge

International Nuclear Information System (INIS)

Month, M.; Weng, W.T.

1983-01-01

An analysis is presented of the resonance behavior of particle beams in the presence of space charge fields. Since self-consistent requirements are ignored, the results describe onset or early behavior. It is shown that in a beam of uniform current resonances excited by magnetic field errors are stabilized by the detuning effect of the self-field space charge force. This situation is changed when a radiofrequency accelerating field is applied. As beam bunching results after rf turn-on, the space charge force becomes modulated along the bunches, vanishing at the ends. At these regions of small or vanishing space charge, stabilization from non-linear detuning tends to disappear, thus leaving particles susceptible to resonance blow-up. This picture of the effect of beam bunching can be studied by considering the phase space structure for particles at different positions along the bunches. A somewhat unusual conclusion is made on the use of this analysis to model beam capture in a synchrotron at low energy

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

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.

Electric field confinement effect on charge transport in organic field-effect transistors

NARCIS (Netherlands)

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

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

Science.gov (United States)

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

2018-06-01

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

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.

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

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

Science.gov (United States)

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

2002-03-01

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

Near field plasmon and force microscopy

OpenAIRE

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

1995-01-01

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

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)

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

Science.gov (United States)

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

2016-07-28

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

The 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)

The charged black-hole bomb: A lower bound on the charge-to-mass ratio of the explosive scalar field

Science.gov (United States)

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.

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)

On Developing Field-Effect-Tunable Nanofluidic Ion Diodes with Bipolar, Induced-Charge Electrokinetics

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

Internal electric fields of electrolytic solutions induced by space-charge polarization

Science.gov (United States)

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.

Three-dimensional space-charge calculation method

International Nuclear Information System (INIS)

Lysenko, W.P.; Wadlinger, E.A.

1980-09-01

A method is presented for calculating space-charge forces on individual particles in a particle tracing simulation code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface. When the boundary condition is defined by an impressed radio-frequency field, the external electric fields as well as the space-charge fields are determined. A least squares fitting procedure is used to calculate the coefficients of expansion functions, which need not be orthogonal nor individually satisfy the boundary condition

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.

Plasma horizons of a charged black hole

International Nuclear Information System (INIS)

Hanni, R.S.

1977-01-01

The most promising way of detecting black holes seems to be through electromagnetic radiation emitted by nearby charged particles. The nature of this radiation depends strongly on the local electromagnetic field, which varies with the charge of the black hole. It has often been purported that a black hole with significant charge will not be observed, because, the dominance of the Coulomb interaction forces its neutralization through selective accretion. This paper shows that it is possible to balance the electric attraction of particles whose charge is opposite that of the black hole with magnetic forces and (assuming an axisymmetric, stationary solution) covariantly define the regions in which this is possible. A Kerr-Newman hole in an asymptotically uniform magnetic field and a current ring centered about a Reissner-Nordstroem hole are used as examples, because of their relevance to processes through which black holes may be observed. (Auth.)

Engineering field theory

CERN Document Server

Baden Fuller, A J

2014-01-01

Engineering Field Theory focuses on the applications of field theory in gravitation, electrostatics, magnetism, electric current flow, conductive heat transfer, fluid flow, and seepage.The manuscript first ponders on electric flux, electrical materials, and flux function. Discussions focus on field intensity at the surface of a conductor, force on a charged surface, atomic properties, doublet and uniform field, flux tube and flux line, line charge and line sink, field of a surface charge, field intensity, flux density, permittivity, and Coulomb's law. The text then takes a look at gravitation

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

Science.gov (United States)

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

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

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

Science.gov (United States)

Leib, Raz; Karniel, Amir; Nisky, Ilana

2015-05-01

During interaction with objects, we form an internal representation of their mechanical properties. This representation is used for perception and for guiding actions, such as in precision grip, where grip force is modulated with the predicted load forces. In this study, we explored the relationship between grip force adjustment and perception of stiffness during interaction with linear elastic force fields. In a forced-choice paradigm, participants probed pairs of virtual force fields while grasping a force sensor that was attached to a haptic device. For each pair, they were asked which field had higher level of stiffness. In half of the pairs, the force feedback of one of the fields was delayed. Participants underestimated the stiffness of the delayed field relatively to the nondelayed, but their grip force characteristics were similar in both conditions. We analyzed the magnitude of the grip force and the lag between the grip force and the load force in the exploratory probing movements within each trial. Right before answering which force field had higher level of stiffness, both magnitude and lag were similar between delayed and nondelayed force fields. These results suggest that an accurate internal representation of environment stiffness and time delay was used for adjusting the grip force. However, this representation did not help in eliminating the bias in stiffness perception. We argue that during performance of a perceptual task that is based on proprioceptive feedback, separate neural mechanisms are responsible for perception and action-related computations in the brain. Copyright © 2015 the American Physiological Society.

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.

Manipulating colloids with charges and electric fields

Science.gov (United States)

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

The dynamics of a charged particle

OpenAIRE

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...

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.

Harmonic force field for nitro compounds.

Science.gov (United States)

Bellido, Edson P; Seminario, Jorge M

2012-06-01

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

Charge transport in amorphous organic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Lukyanov, Alexander

2011-03-15

Organic semiconductors with the unique combination of electronic and mechanical properties may offer cost-effective ways of realizing many electronic applications, e. g. large-area flexible displays, printed integrated circuits and plastic solar cells. In order to facilitate the rational compound design of organic semiconductors, it is essential to understand relevant physical properties e. g. charge transport. This, however, is not straightforward, since physical models operating on different time and length scales need to be combined. First, the material morphology has to be known at an atomistic scale. For this atomistic molecular dynamics simulations can be employed, provided that an atomistic force field is available. Otherwise it has to be developed based on the existing force fields and first principle calculations. However, atomistic simulations are typically limited to the nanometer length- and nanosecond time-scales. To overcome these limitations, systematic coarse-graining techniques can be used. In the first part of this thesis, it is demonstrated how a force field can be parameterized for a typical organic molecule. Then different coarse-graining approaches are introduced together with the analysis of their advantages and problems. When atomistic morphology is available, charge transport can be studied by combining the high-temperature Marcus theory with kinetic Monte Carlo simulations. The approach is applied to the hole transport in amorphous films of tris(8- hydroxyquinoline)aluminium (Alq{sub 3}). First the influence of the force field parameters and the corresponding morphological changes on charge transport is studied. It is shown that the energetic disorder plays an important role for amorphous Alq{sub 3}, defining charge carrier dynamics. Its spatial correlations govern the Poole-Frenkel behavior of the charge carrier mobility. It is found that hole transport is dispersive for system sizes accessible to simulations, meaning that calculated

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)

Switched capacitor charge pump used for low-distortion imaging in atomic force microscope.

Science.gov (United States)

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.

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.

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

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.)

Study of space--charge effect by computer

International Nuclear Information System (INIS)

Sasaki, T.

1982-01-01

The space--charge effect in high density electron beams (beam current approx.2 μA) focused by a uniform magnetic field is studied computationally. On an approximation of averaged space-- charge force, a theory of trajectory displacements of beam electrons is developed. The theory shows that the effect of the averaged space--charge force appears as a focal length stretch. The theory is confirmed not only qualitatively but also quantitatively by simulations. Empirical formulas for the trajectory displacement and the energy spread are presented. A comparison between the empirical formulas and some theoretical formulas is made, leading to a severe criticism on the theories of energy spreads

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.)

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

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

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.

Importance of the ion-pair interactions in the OPEP coarse-grained force field: parametrization and validation.

Science.gov (United States)

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.

Controlling Casimir force via coherent driving field

Science.gov (United States)

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

2016-04-01

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

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)

Calculating potential of mean force between like-charged nanoparticles: A comprehensive study on salt effects

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.

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

Science.gov (United States)

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

A magnetic field cloak for charged particle beams

Science.gov (United States)

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.

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

Science.gov (United States)

Ye, Qian; Lin, Haoze

2017-07-01

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

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

International Nuclear Information System (INIS)

Ye, Qian; Lin, Haoze

2017-01-01

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

Force and Motion Characteristics of Contamination Particles near the High Voltage End of UHVDC Insulator

Directory of Open Access Journals (Sweden)

Lei Lan

2017-07-01

Full Text Available It is important to reveal the relations of physical factors to deposition of contaminants on insulator. In this paper, the simulation model of high voltage end of insulator was established to study the force and motion characteristics of particles affected by electric force and airflow drag force near the ultra-high voltage direct current (UHVDC insulator. By finite element method, the electric field was set specially to be similar to the one near practical insulator, the steady fluid field was simulated. The electric force and air drag force were loaded on the uniformly charged particles. The characteristics of the two forces on particles, the relationship between quantity of electric charge on particles and probability of particles contacting the insulator were analyzed. It was found that, near the sheds, airflow drag force on particles is significantly greater than electric force with less electric charge. As the charge multiplies, electric force increases linearly, airflow drag force grows more slowly. There is a trend that the magnitude of electric force and drag force is going to similar. Meanwhile, the probability of particles contacting the insulator is increased too. However, at a certain level of charge which has different value with different airflow velocity, the contact probability has extremum here. After exceeding the value, as the charge increasing, the contact probability decreases gradually.

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

Science.gov (United States)

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

2012-02-14

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

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

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

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.

ELECTROSTATIC FORCES IN WIND-POLLINATION: PART 1: MEASUREMENT OF THE ELECTROSTATIC CHARGE ON POLLEN

Science.gov (United States)

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...

Casimir Force Between Quantum Plasmas

International Nuclear Information System (INIS)

Buenzli, P.

2005-01-01

Field fluctuations are responsible for an attractive force - the Casimir force - between two parallel (globally neutral) metallic plates separated by a distance d. At high temperature, or equivalently large d, this force is known to exhibit a classical and universal character (independent of the material constitution of the plates). In a recent work, we have displayed the microscopic mechanisms responsible for this universality within a classical model. The plates consist of slabs containing classical charged particles in fluid phase and thermal equilibrium (plasmas). The universality of the force proves to originate from screening sum rules satisfied by the charge correlations. Here we show how this result is altered when the quantum-mechanical nature of the particles is taken into account. It turns out that in addition to the classical result, the asymptotic force for large d comprises a non-universal quantum correction, which is, however, small at high temperature. The method relies on an exact representation of the charge correlations by quantum Mayer graphs, based on the Feynman-Kac path integral formalism. (author)

Effects of electric field and charge distribution on nanoelectronic processes involving conducting polymers

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

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

International Nuclear Information System (INIS)

Jin Peiqing; Li Youquan; Zhang Fuchun

2006-01-01

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

Magnetic response to applied electrostatic field in external magnetic field

Energy Technology Data Exchange (ETDEWEB)

Adorno, T.C. [Universidade de Sao Paulo, Instituto de Fisica, Caixa Postal 66318, Sao Paulo, SP (Brazil); University of Florida, Department of Physics, Gainesville, FL (United States); Gitman, D.M. [Universidade de Sao Paulo, Instituto de Fisica, Caixa Postal 66318, Sao Paulo, SP (Brazil); Tomsk State University, Department of Physics, Tomsk (Russian Federation); Shabad, A.E. [P. N. Lebedev Physics Institute, Moscow (Russian Federation)

2014-04-15

We show, within QED and other possible nonlinear theories, that a static charge localized in a finite domain of space becomes a magnetic dipole, if it is placed in an external (constant and homogeneous) magnetic field in the vacuum. The magnetic moment is quadratic in the charge, depends on its size and is parallel to the external field, provided the charge distribution is at least cylindrically symmetric. This magneto-electric effect is a nonlinear response of the magnetized vacuum to an applied electrostatic field. Referring to the simple example of a spherically symmetric applied field, the nonlinearly induced current and its magnetic field are found explicitly throughout the space; the pattern of the lines of force is depicted, both inside and outside the charge, which resembles that of a standard solenoid of classical magnetostatics. (orig.)

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

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.

Force fields for silicas and aluminophosphates based on ab initio calculations

NARCIS (Netherlands)

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

1990-01-01

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

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.

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

CERN Document Server

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.

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.

Study of electric field distorted by space charges under positive lightning impulse voltage

Science.gov (United States)

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.

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

Science.gov (United States)

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.

Controlling Charge and Current Neutralization of an Ion Beam Pulse in a Background Plasma by Application of a Solenoidal Magnetic Field I: Weak Magnetic Field Limit

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.

Controlling Charge and Current Neutralization of an Ion Beam Pulse in a Background Plasma by Application of a Solenoidal Magnetic Field I: Weak Magnetic Field Limit

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

Neutral and charged scalar mesons, pseudoscalar mesons, and diquarks in magnetic fields

Science.gov (United States)

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.

Nanoscale observation of local bound charges of patterned protein arrays by scanning force microscopy

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

On the theory of the relativistic motion of a charged particle in the field of intense electromagnetic radiation

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.

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

Covariant electromagnetic field lines

Science.gov (United States)

Hadad, Y.; Cohen, E.; Kaminer, I.; Elitzur, A. C.

2017-08-01

Faraday introduced electric field lines as a powerful tool for understanding the electric force, and these field lines are still used today in classrooms and textbooks teaching the basics of electromagnetism within the electrostatic limit. However, despite attempts at generalizing this concept beyond the electrostatic limit, such a fully relativistic field line theory still appears to be missing. In this work, we propose such a theory and define covariant electromagnetic field lines that naturally extend electric field lines to relativistic systems and general electromagnetic fields. We derive a closed-form formula for the field lines curvature in the vicinity of a charge, and show that it is related to the world line of the charge. This demonstrates how the kinematics of a charge can be derived from the geometry of the electromagnetic field lines. Such a theory may also provide new tools in modeling and analyzing electromagnetic phenomena, and may entail new insights regarding long-standing problems such as radiation-reaction and self-force. In particular, the electromagnetic field lines curvature has the attractive property of being non-singular everywhere, thus eliminating all self-field singularities without using renormalization techniques.

Electrodynamics as a theory of interacting complex charges

International Nuclear Information System (INIS)

Akeyo Omolo, Joseph

2003-04-01

In this paper, we formulate a general theory of electrodynamics which incorporates both electric and magnetic charges. The mathematical origin of a second vector potential and magnetic charge is established. Electrodynamics is then reformulated in complex form as a theory of complex charges moving in a complex force field. This provides the framework for complex charged particle interactions as a generalization of Schwinger's theory of dyon-dyon interactions. The concept of duality transformation relating electric and magnetic charge spaces is developed within the general framework of electrodynamics in complex form. (author)

Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes - a first-principle study

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

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

Magnetic diffusion and ionization fractions in dense molecular clouds: The role of charged grains

International Nuclear Information System (INIS)

Elmegreen, B.G.

1979-01-01

The ionization fraction is determined for dense molecular clouds by considering charge exchange, dissociative recombination, radiative recombination, and collisions between grains and charged species. The inclusion of grains tends to lower the ionization fraction for a given cosmic-ray ionization rate zeta and metal depletion delta. The observed values of the ionization fractions in dense cloud cores (i.e., -8 ) are obtained for reasonable values of zeta=10 -17 s -1 and delta=0.1.For temperatures less than 30 K, each grain alternates in charge between -e and 0. The resulting motion of the grains in a self-graviting cloud that contains a magnetic field will be periodic; their response to electromagnetic forces will depend on their instantaneous charge. This complex motion is calculated in order to determine the average viscous force between the grains and the neutral molecules in the cloud. The grain-neutral viscous force combines with the ion-neutral viscous force to regulate the motion of the neutral molecules relative to the magnetic field. The resultant The result neutral drift leads to a diffusion of the magnetic field out of the cloud. The time scale for this diffusion is calculated. Grain-related viscous forces dominate ion-related forces for ionization fractions less than 5 x 10 -8 . The magnetic diffusion time in a self-gravitating cloud that is supported by an internal magnetic field is shown to be at least 10 times larger thanthe free-fall time even when the ionization fraction is much less than 10 -8

Preface: Special Topic: From Quantum Mechanics to Force Fields

Science.gov (United States)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

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

Charged string solutions with dilaton and modulus fields

CERN Document Server

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\

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

Approximate photochemical dynamics of azobenzene with reactive force fields

Science.gov (United States)

Li, Yan; Hartke, Bernd

2013-12-01

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

Charge dependence of the plasma travel length in atmospheric-pressure plasma

Energy Technology Data Exchange (ETDEWEB)

Yambe, Kiyoyuki; Konda, Kohmei; Masuda, Seiya [Graduate School of Science and Technology, Niigata University, Niigata 950-2181 (Japan)

2016-06-15

Plasma plume is generated using a quartz tube, helium gas, and foil electrode by applying AC high voltage under the atmosphere. The plasma plume is released into the atmosphere from inside of the quartz tube and is seen as the continuous movement of the plasma bullet. The travel length of plasma bullet is defined from plasma energy and force due to electric field. The drift velocity of plasma bullet has the upper limit under atmospheric-pressure because the drift velocity is determined from the balance between electric field and resistive force due to collisions between plasma and air. The plasma plume charge depends on the drift velocity. Consequently, in the laminar flow of helium gas flow state, the travel length of the plasma plume logarithmically depends on the plasma plume charge which changes with both the electric field and the resistive force.

Charge dependence of the plasma travel length in atmospheric-pressure plasma

International Nuclear Information System (INIS)

Yambe, Kiyoyuki; Konda, Kohmei; Masuda, Seiya

2016-01-01

Plasma plume is generated using a quartz tube, helium gas, and foil electrode by applying AC high voltage under the atmosphere. The plasma plume is released into the atmosphere from inside of the quartz tube and is seen as the continuous movement of the plasma bullet. The travel length of plasma bullet is defined from plasma energy and force due to electric field. The drift velocity of plasma bullet has the upper limit under atmospheric-pressure because the drift velocity is determined from the balance between electric field and resistive force due to collisions between plasma and air. The plasma plume charge depends on the drift velocity. Consequently, in the laminar flow of helium gas flow state, the travel length of the plasma plume logarithmically depends on the plasma plume charge which changes with both the electric field and the resistive force.

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.

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)

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-.

Fractional dynamics of charged particles in magnetic fields

Science.gov (United States)

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.

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)

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

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 ...

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

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.

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.

Force-free magnetic fields - The magneto-frictional method

Science.gov (United States)

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

1986-01-01

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

Charged dust in planetary magnetospheres: Hamiltonian dynamics and numerical simulations for highly charged grains

Science.gov (United States)

Schaffer, L.; Burns, J. A.

1994-01-01

We use a combination of analytical and numerical methods to investigate the dynamics of charged dust grains in planetary magnetospheres. Our emphasis is on obtaining results valid for particles that are not necessarily dominated either by gravitational or electromagnetic forces. A Hamiltonian formulation of the problem yields exact results, for all values of charge-to-mass ratio, when we introduce two constraints: particles remain in the equatorial plane and the magnetic field is taken as axially symmetric. In particular, we obtain locations of equilibrium points, the frequencies of stable periodic orbits, the topology of separatrices in phase space, and the rate of longitudinal drift. These results are significant for specific applications: motion in the nearly aligned dipolar field of Saturn, and the trajectories of arbitrarily charged particles in complex magnetic fields for limited periods of time after ejection from parent bodies. Since the model is restrictive, we also use numerical integrations of the full three-dimensional equations of motion and illustrate under what conditions the constrained problem yields reasonable results. We show that a large fraction of the intermediately charged and highly charged (gyrating) particles will always be lost to a planet's atmosphere within a few hundred hours, for motion through tilted-dipole magnetic fields. We find that grains must have a very high charge-to-mass ratio in order to be mirrored back to the ring plane. Thus, except perhaps at Saturn where the dipole tilt is very small, the likely inhabitants of the dusty ring systems are those particles that are either nearly Keplerian (weakly charged) grains or grains whose charges place them in the lower end of the intermediate charge zone. Fianlly, we demonstrate the effect of plasma drag on the orbits of gyrating particles to be a rapid decrease in gyroradius followed by a slow radial evolution of the guiding center.

Acceleration of the charged particles due to chaotic scattering in the combined black hole gravitational field and asymptotically uniform magnetic field

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.)

Acceleration of the charged particles due to chaotic scattering in the combined black hole gravitational field and asymptotically uniform magnetic field

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.)

Space-Charge Effect

International Nuclear Information System (INIS)

Chauvin, N

2013-01-01

First, this chapter introduces the expressions for the electric and magnetic space-charge internal fields and forces induced by high-intensity beams. Then, the root-mean-square equation with space charge is derived and discussed. In the third section, the one-dimensional Child-Langmuir law, which gives the maximum current density that can be extracted from an ion source, is exposed. Space-charge compensation can occur in the low-energy beam transport lines (located after the ion source). This phenomenon, which counteracts the spacecharge defocusing effect, is explained and its main parameters are presented. The fifth section presents an overview of the principal methods to perform beam dynamics numerical simulations. An example of a particles-in-cells code, SolMaxP, which takes into account space-charge compensation, is given. Finally, beam dynamics simulation results obtained with this code in the case of the IFMIF injector are presented. (author)

Space-Charge Effect

CERN Document Server

Chauvin, N.

2013-12-16

First, this chapter introduces the expressions for the electric and magnetic space-charge internal fields and forces induced by high-intensity beams. Then, the root-mean-square equation with space charge is derived and discussed. In the third section, the one-dimensional Child-Langmuir law, which gives the maximum current density that can be extracted from an ion source, is exposed. Space-charge compensation can occur in the low-energy beam transport lines (located after the ion source). This phenomenon, which counteracts the spacecharge defocusing effect, is explained and its main parameters are presented. The fifth section presents an overview of the principal methods to perform beam dynamics numerical simulations. An example of a particles-in-cells code, SolMaxP, which takes into account space-charge compensation, is given. Finally, beam dynamics simulation results obtained with this code in the case of the IFMIF injector are presented.

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

Escape of charged particles from a neutron star

International Nuclear Information System (INIS)

Pelizzari, M.A.

1976-01-01

The theory of particle trajectories in an axisymmetric magnetic field, formulated by C. Stormer, can be extended to cover conservative force fields as well. As such, it is an ideal tool to study the escape of charged particles from a rapidly rotating neutron star, enabling one to determine the maximum range of their trajectories in space. With the aid of this theory, it is shown that a neutron star, rotating in a vacuum with rotation and magnetic axes aligned, will not evolve a perfectly conducting magnetosphere if the neutron star is the only source of charge. The sign of charge accelerated from the equatorial regions will be magnetically trapped to a toroidal region very near the star, and the opposite sign of charge, emerging from the polar regions, will escape from the magnetosphere until a critical stellar charge is reached, after which polar charges will be electrostatically bound to the magnetosphere. This selective magnetic trapping of one sign of charge, which prevents the formation of a stellar wind, is a consequence of the magnetic field's orientation relative to the internal charge density of the neutron star

Nanomaterials for in vivo imaging of mechanical forces and electrical fields

Science.gov (United States)

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

2018-02-01

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

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

Polarization-dependent ponderomotive gradient force in a standing wave

NARCIS (Netherlands)

Smorenburg, P.W.; Kanters, J.H.M.; Lassise, A.; Brussaard, G.J.H.; Kamp, L.P.J.; Luiten, O.J.

2011-01-01

The ponderomotive force is derived for a relativistic charged particle entering an electromagnetic standing wave with a general three-dimensional field distribution and a nonrelativistic intensity, using a perturbation expansion method. It is shown that the well-known ponderomotive gradient force

Martini Force Field Parameters for Glycolipids

NARCIS (Netherlands)

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

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

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

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.

Charge transport in disordered organic field-effect transistors

NARCIS (Netherlands)

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

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.

Simulating Electrophoresis with Discrete Charge and Drag

Science.gov (United States)

Mowitz, Aaron J.; Witten, Thomas A.

A charged asymmetric rigid cluster of colloidal particles in saline solution can respond in exotic ways to an electric field: it may spin or move transversely. These distinctive motions arise from the drag force of the neutralizing countercharge surrounding the cluster. Because of this drag, calculating the motion of arbitrary asymmetric objects with nonuniform charge is impractical by conventional methods. Here we present a new method of simulating electrophoresis, in which we replace the continuous object and the surrounding countercharge with discrete point-draggers, called Stokeslets. The balance of forces imposes a linear, self-consistent relation among the drag and Coulomb forces on the Stokeslets, which allows us to easily determine the object's motion via matrix inversion. By explicitly enforcing charge+countercharge neutrality, the simulation recovers the distinctive features of electrophoretic motion to few-percent accuracy using as few as 1000 Stokeslets. In particular, for uniformly charged objects, we observe the characteristic Smoluchowski independence of mobility on object size and shape. We then discuss electrophoretic motion of asymmetric objects, where our simulation method is particularly advantageous. This work is supported by a Grant from the US-Israel Binational Science Foundation.

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

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.

Impact of interface charge on the electrostatics of field-plate assisted RESURF devices

NARCIS (Netherlands)

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

Piezo-generated charge mapping revealed through direct piezoelectric force microscopy.

Science.gov (United States)

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.

Recent advances toward a general purpose linear-scaling quantum force field.

Science.gov (United States)

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

Numerical investigation of the contraction of neutral-charged diblock copolymer brushes in electric fields

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)

Direct observation of single-charge-detection capability of nanowire field-effect transistors.

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

Low, B.C.; Nakagawa, Y.

1975-01-01

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

Rapid Charged Geosynchronous Debris Perturbation Modeling of Electrodynamic Disturbances

Science.gov (United States)

Hughes, Joseph; Schaub, Hanspeter

2018-04-01

Charged space objects experience small perturbative torques and forces from their interaction with Earth's magnetic field. These small perturbations can change the orbits of lightweight, uncontrolled debris objects dramatically even over short periods. This paper investigates the effects of the isolated Lorentz force, the effects of including or neglecting this and other electromagnetic perturbations in a full propagation, and then analyzes for which objects electromagnetic effects have the most impact. It is found that electromagnetic forces have a negligible impact on their own. However, if the center of charge is not collocated with the center of mass, electromagnetic torques are produced which do impact the attitude, and thus the position by affecting the direction and magnitude of the solar radiation pressure force. The objects for which electrostatic torques have the most influence are charged above the kilovolt level, have a difference between their center of mass and center of charge, have highly attitude-dependent cross-sectional area, and are not spinning stably about an axis of maximum inertia. Fully coupled numerical simulation illustrate the impact of electromagnetic disturbances through the solar radiation pressure coupling.

Perspective: Ab initio force field methods derived from quantum mechanics

Science.gov (United States)

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

2018-03-01

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

Considerations on 'Harmonic balancing approach to nonlinear oscillations of a punctual charge in the electric field of charged ring'

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.

Analysis of a high brightness photo electron beam with self field and wake field effects

International Nuclear Information System (INIS)

Parsa, Z.

1991-01-01

High brightness sources are the basic ingredients in the new accelerator developments such as Free-Electron Laser experiments. The effects of the interactions between the highly charged particles and the fields in the accelerating structure, e.g. R.F., Space charge and Wake fields can be detrimental to the beam and the experiments. We present and discuss the formulation used, some simulation and results for the Brookhaven National Laboratory high brightness beam that illustrates effects of the accelerating field, space charge forces (e.g. due to self field of the bunch), and the wake field (e.g. arising from the interaction of the cavity surface and the self field of the bunch)

Ion trajectories calculation in a three dimensional beam subjected to a space charge

International Nuclear Information System (INIS)

Tauth, T.

1978-04-01

Physical and geometrical conditions allowing a first approximation of necessary sizes to numerical integration of the ions movement equations subjected to electrical and magnetic crossed fields and space charge action are investigated here. To take into consideration the effect of the last one, two artifices are put forward: replacing charged particles by equivalent particles in calculating the coulomb force, electrical field calculation produced in different points situated on the beam envelope by the uniform charges distribution [fr

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.

Generation of static magnetic fields by a test charge in a plasma with anisotropic electron temperature

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.

Ambipolar charge transport in organic field-effect transistors

NARCIS (Netherlands)

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

Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.

Science.gov (United States)

Duboué-Dijon, Elise; Mason, Philip E; Fischer, Henry E; Jungwirth, Pavel

2018-04-05

Magnesium and zinc dications possess the same charge and have an almost identical size, yet they behave very differently in aqueous solutions and play distinct biological roles. It is thus crucial to identify the origins of such different behaviors and to assess to what extent they can be captured by force-field molecular dynamics simulations. In this work, we combine neutron scattering experiments in a specific mixture of H 2 O and D 2 O (the so-called null water) with ab initio molecular dynamics simulations to probe the difference in the hydration structure and ion-pairing properties of chloride solutions of the two cations. The obtained data are used as a benchmark to develop a scaled-charge force field for Mg 2+ that includes electronic polarization in a mean field way. We show that using this electronic continuum correction we can describe aqueous magnesium chloride solutions well. However, in aqueous zinc chloride specific interaction terms between the ions need to be introduced to capture ion pairing quantitatively.

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)

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.)

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

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

Science.gov (United States)

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.

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

NARCIS (Netherlands)

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

2008-01-01

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

Solitons in a random force field

International Nuclear Information System (INIS)

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

1985-01-01

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

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

Science.gov (United States)

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.

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...

Development of a tuned interfacial force field parameter set for the simulation of protein adsorption to silica glass.

Science.gov (United States)

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.

Apparatus and method for generating a magnetic field by rotation of a charge holding object

Science.gov (United States)

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.

Controlling Charged Particles with Inhomogeneous Electrostatic Fields

Science.gov (United States)

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.

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

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

Space Charge Effects

CERN Document Server

Ferrario, M.; Palumbo, L.

2014-12-19

The space charge forces are those generated directly by the charge distribution, with the inclusion of the image charges and currents due to the interaction of the beam with a perfectly conducting smooth pipe. Space charge forces are responsible for several unwanted phenomena related to beam dynamics, such as energy loss, shift of the synchronous phase and frequency , shift of the betatron frequencies, and instabilities. We will discuss in this lecture the main feature of space charge effects in high-energy storage rings as well as in low-energy linacs and transport lines.

Improved Parameters for the Martini Coarse-Grained Protein Force Field

NARCIS (Netherlands)

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

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

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...

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

Science.gov (United States)

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

2012-01-01

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

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

International Nuclear Information System (INIS)

G.S. Choe; C.Z. Cheng

2002-01-01

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

Near-field multiple traps of paraxial acoustic vortices with strengthened gradient force generated by sector transducer array

Science.gov (United States)

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.

Simulation study of spheroidal dust gains charging: Applicable to dust grain alignment

International Nuclear Information System (INIS)

Zahed, H.; Sobhanian, S.; Mahmoodi, J.; Khorram, S.

2006-01-01

The charging process of nonspherical dust grains in an unmagnetized plasma as well as in the presence of a magnetic field is studied. It is shown that unlike the spherical dust grain, due to nonhomogeneity of charge distribution on the spheroidal dust surface, the resultant electric forces on electrons and ions are different. This process produces some surface charge density gradient on the nonspherical grain surface. Effects of a magnetic field and other plasma parameters on the properties of the dust particulate are studied. It has been shown that the alignment direction could be changed or even reversed with the magnetic field and plasma parameters. Finally, the charge distribution on the spheroidal grain surface is studied for different ambient parameters including plasma temperature, neutral collision frequency, and the magnitude of the magnetic field

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

Science.gov (United States)

Yang, Honghua

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

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

Science.gov (United States)

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.

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

Science.gov (United States)

Timokhin, A. N.; Arons, J.

2013-02-01

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

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

Charging dynamics and strong localization of a two-dimensional electron cloud

International Nuclear Information System (INIS)

Dianoux, R; Smilde, H J H; Marchi, F; Buffet, N; Mur, P; Comin, F; Chevrier, J

2007-01-01

The dynamics of charge injection in silicon nanocrystals embedded in a silicon dioxide matrix is studied using electrostatic force microscopy. We show that the presence of silicon nanocrystals with a density of 10 11 cm -2 is essential for strong localization of charges, and results in exceptional charge retention properties compared to nanocrystal-free SiO 2 samples. In both systems, a logarithmic dependence of the diameter of the charged area on the injection time is experimentally observed on a timescale between 0.1 and 10 s (voltage≤10 V). A field-emission injection, limited by Coulomb blockade and a lateral charge spreading due to a repulsive radial electric field are used to model the sample charging. Once the tip is retracted, the electron cloud is strongly confined in the nanocrystals and remains static

Energy buildup in sheared force-free magnetic fields

Science.gov (United States)

Wolfson, Richard; Low, Boon C.

1992-01-01

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

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

Multigrid Algorithms for the Fast Calculation of Space-Charge Effects in Accelerator Design

NARCIS (Netherlands)

Pöplau, G.; Rienen, van U.; Geer, van der S.B.; Loos, de M.J.

2004-01-01

Numerical prediction of charged particle dynamics in accelerators is essential for the design and understanding of these machines. Methods to calculate the self-fields of the bunch, the so-called space-charge forces, become increasingly important as the demand for high-quality bunches increases. We

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

Energy Technology Data Exchange (ETDEWEB)

Raabe, Christian

2008-07-08

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

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

International Nuclear Information System (INIS)

Raabe, Christian

2008-01-01

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

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)

Lorentz invariance from classical particle paths in quantum field theory of electric and magnetic charge

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

Lie algebraic approach to the time-dependent quantum general harmonic oscillator and the bi-dimensional charged particle in time-dependent electromagnetic fields

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

Lie algebraic approach to the time-dependent quantum general harmonic oscillator and the bi-dimensional charged particle in time-dependent electromagnetic fields

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

Optical Near-field Interactions and Forces for Optoelectronic Devices

Science.gov (United States)

Kohoutek, John Michael

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

Measurement of surface charges on the dielectric film based on field mills under the HVDC corona wire

Science.gov (United States)

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.

Machine learning of accurate energy-conserving molecular force fields

Science.gov (United States)

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

2017-01-01

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

Various aspects of magnetic field influence on forced convection

Directory of Open Access Journals (Sweden)

Pleskacz Lukasz

2016-01-01

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

Charge transport in poly(p-phenylene vinylene) at low temperature and high electric field

NARCIS (Netherlands)

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

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

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

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.

Non-Maxwellian and magnetic field effects in complex plasma wakes★

Science.gov (United States)

Ludwig, Patrick; Jung, Hendrik; Kählert, Hanno; Joost, Jan-Philip; Greiner, Franko; Moldabekov, Zhandos; Carstensen, Jan; Sundar, Sita; Bonitz, Michael; Piel, Alexander

2018-05-01

In a streaming plasma, negatively charged dust particles create complex charge distributions on the downstream side of the particle, which are responsible for attractive forces between the like-charged particles. This wake phenomenon is studied by means of refined linear response theory and molecular dynamics simulations as well as in experiments. Particular attention is paid to non-Maxwellian velocity distributions that are found in the plasma sheath and to situations with strong magnetic fields, which are becoming increasingly important. Non-Maxwellian distributions and strong magnetic fields result in a substantial damping of the oscillatory wake potential. The interaction force in particle pairs is explored with the phase-resolved resonance method, which demonstrates the non-reciprocity of the interparticle forces in unmagnetized and magnetized systems.

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.

A corotation electric field model of the Earth derived from Swarm satellite magnetic field measurements

Science.gov (United States)

Maus, Stefan

2017-08-01

Rotation of the Earth in its own geomagnetic field sets up a primary corotation electric field, compensated by a secondary electric field of induced electrical charges. For the geomagnetic field measured by the Swarm constellation of satellites, a derivation of the global corotation electric field inside and outside of the corotation region is provided here, in both inertial and corotating reference frames. The Earth is assumed an electrical conductor, the lower atmosphere an insulator, followed by the corotating ionospheric E region again as a conductor. Outside of the Earth's core, the induced charge is immediately accessible from the spherical harmonic Gauss coefficients of the geomagnetic field. The charge density is positive at high northern and southern latitudes, negative at midlatitudes, and increases strongly toward the Earth's center. Small vertical electric fields of about 0.3 mV/m in the insulating atmospheric gap are caused by the corotation charges located in the ionosphere above and the Earth below. The corotation charges also flow outward into the region of closed magnetic field lines, forcing the plasmasphere to corotate. The electric field of the corotation charges further extends outside of the corotating regions, contributing radial outward electric fields of about 10 mV/m in the northern and southern polar caps. Depending on how the magnetosphere responds to these fields, the Earth may carry a net electric charge.

Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy

Science.gov (United States)

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.

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

Science.gov (United States)

Best, Robert B; Hummer, Gerhard

2009-07-02

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

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)....

Atomic Force Microscopy Study on the Stiffness of Nanosized Liposomes Containing Charged Lipids.

Science.gov (United States)

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.

Electrical Double-Layer and Ion Bridging Forces between Symmetric and Asymmetric Charged Surfaces in the Presence of Mono- and Divalent Ions

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...

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

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.

Δ-excitations and the three-nucleon force

International Nuclear Information System (INIS)

Epelbaum, E.; Krebs, H.; Meissner, Ulf-G.

2008-01-01

We study the three-nucleon force in chiral effective field theory with explicit Δ-resonance degrees of freedom. We show that up to next-to-next-to-leading order, the only contribution to the isospin symmetric three-nucleon force involving the spin-3/2 degrees of freedom is given by the two-pion-exchange diagram with an intermediate delta, frequently called the Fujita-Miyazawa force. We also analyze the leading isospin-breaking corrections due to the delta. For that, we give the first quantitative analysis of the delta quartet mass splittings in chiral effective field theory including the leading electromagnetic corrections. The charge-symmetry breaking three-nucleon force due to an intermediate delta excitation is small, of the order of a few keV

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.

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)

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

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.

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

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Science.gov (United States)

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.

Thermal pulse measurements of space charge distributions under an applied electric field in thin films

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)

On the nature of high field charge transport in reinforced silicone dielectrics: Experiment and simulation

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.

Effects of electric field and Coriolis force on electrohydrodynamic stability of poorly conducting couple stress parallel fluid flow in a channel

International Nuclear Information System (INIS)

Shankar, B.M.; Rudraiah, N.

2013-01-01

The effective functioning of microfluidic devices in chemical, electrical and mechanical engineering involving fluidics particularly those having vibrations and petroleum products containing organic, inorganic and other microfluidics require understanding and control of stability of poorly conducting parallel fluid flows. The electrical conductivity, σ, of a poorly conducting fluidics, increases with the temperature and the concentration of freely suspended particles like RBC, WBC and so on in the blood, the hylauronic acid (HA) and nutrients of synovial fluid in synovial joints will spin producing microrotation, forming micropolar fluid of Eringen. The presence of Deuterium - Tritium (DT) in inertial fusion target (IFT) may also be modeled using micropolar fluid theory of Eringen. A particular case of micropolar fluid theory when microrotation balances with the natural vorticity of a poorly conducting fluidics in the presence of an electric field is called ‘electrohydrodynamic couple stress fluid’ (EHDCF). These EHDCFs exhibit a variation of electrical conductivity, ∇ σ, increasing with temperature and concentration of freely suspended particles, releases the charges from the nuclei forming distribution of charge density, ρ e . These charges induce an electric field, 1 E i . If need be, we can apply an electric field, 1 E a , by embedding electrodes of different potentials at the boundaries. The total electric field, 1 E = 1 E i + 1 E a , produces a current density, 1 J = ρ σ 1 E, according to Ohm’s law and also produces an electric force, 1 F σ = σ 1 E. This current 1 J acts as sensing and the force, 1 F σ acts as actuation. These two properties make the poorly conducting couple stress fluid to act as a smart material. The objective of this paper is to show that EHDCV in presence of coriolis force plays a significant role in controlling the stability of parallel flows which is essential for an effective functioning of machineries that occur in

Rapid parameterization of small molecules using the Force Field Toolkit.

Science.gov (United States)

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

2013-12-15

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

Measuring q/m for Water Drops--An Introduction to the Effects of Electrical Forces

Science.gov (United States)

Hart, Francis X.

1974-01-01

Discusses an experiment which introduces students to the effects of electrical forces on the motion of macroscopic objects. Included are the proecedures of measuring the charge-to-mass ratio from deflections of charged water drops in horizontal fields and the overall charges delivered in a Faraday cup. (CC)

Electrostatic forces on grains near asteroids and comets

Directory of Open Access Journals (Sweden)

Hartzell Christine

2017-01-01

Full Text Available Dust on and near the surface of small planetary bodies (e.g. asteroids, the Moon, Mars’ moons is subject to gravity, cohesion and electrostatic forces. Due to the very low gravity on small bodies, the behavior of small dust grains is driven by non-gravitational forces. Recent work by Scheeres et al. has shown that cohesion, specifically van der Waals force, is significant for grains on asteroids. In addition to van der Waals cohesion, dust grains also experience electrostatic forces, arising from their interaction with each other (through tribocharging and the solar wind plasma (which produces both grain charging and an external electric field. Electrostatic forces influence both the interactions of grains on the surface of small bodies as well as the dynamics of grains in the plasma sheath above the surface. While tribocharging between identical dielectric grains remains poorly understood, we have recently expanded an existing charge transfer model to consider continuous size distributions of grains and are planning an experiment to test the charge predictions produced. Additionally, we will present predictions of the size of dust grains that are capable of detaching from the surface of small bodies.

Slightly uneven electric field trigatron employed in tens of microseconds charging time.

Science.gov (United States)

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.

Kelvin probe force microscopy from single charge detection to device characterization

CERN Document Server

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.

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)

Analytical study of a Kerr-Sen black hole and a charged massive scalar field

Science.gov (United States)

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 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.

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.

Charge-density depinning at metal contacts of graphene field-effect transistors

OpenAIRE

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...

Baryonic Force for Accelerated Cosmic Expansion and Generalized U1b Gauge Symmetry in Particle-Cosmology

Directory of Open Access Journals (Sweden)

Khan Mehbub

2018-01-01

Full Text Available Based on baryon charge conservation and a generalized Yang-Mills symmetry for Abelian (and non-Abelian groups, we discuss a new baryonic gauge field and its linear potential for two point-like baryon charges. The force between two point-like baryons is repulsive, extremely weak and independent of distance. However, for two extended baryonic systems, we have a dominant linear force α r. Thus, only in the later stage of the cosmic evolution, when two baryonic galaxies are separated by an extremely large distance, the new repulsive baryonic force can overcome the gravitational attractive force. Such a model provides a gauge-field-theoretic understanding of the late-time accelerated cosmic expansion. The baryonic force can be tested by measuring the accelerated Wu-Doppler frequency shifts of supernovae at different distances.

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

Science.gov (United States)

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.

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

Science.gov (United States)

Geng, Yanan; Wu, Weida

2014-05-01

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

Charge Yield at Low Electric Fields: Considerations for Bipolar Integrated Circuits

Science.gov (United States)

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.

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.

Charge Control And Wettability Alteration At Solid-liquid Interfaces

NARCIS (Netherlands)

Mugele, Friedrich Gunther; Sîretanu, Igor; Kumar, Naveen; Bera, B.; Wang, Lei; Maestro, Armando; Duits, Michael H.G.; van den Ende, Henricus T.M.; Collins, I

2014-01-01

Most solid surfaces acquire a finite surface charge upon exposure to aqueous environments due to desorption and/or adsorption of ionic species. The resulting electrostatic forces play a crucial role in many fields of science, including colloidal stability, self-assembly, wetting, and biophysics as

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.)

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.)

Charging effects and surface potential variations of Cu-based nanowires

Energy Technology Data Exchange (ETDEWEB)

Nunes, D., E-mail: daniela.gomes@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Calmeiro, T.R.; Nandy, S.; Pinto, J.V.; Pimentel, A.; Barquinha, P. [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Carvalho, P.A. [SINTEF Materials and Chemistry, PB 124 Blindern, NO-0314, Oslo (Norway); CeFEMA, Instituto Superior Técnico, Universidade de Lisboa, 1049-001, Lisboa (Portugal); Walmsley, J.C. [SINTEF Materials and Chemistry, Materials and Nanotechnology, Høgskoleringen 5, 7034 Trondheim (Norway); Fortunato, E., E-mail: emf@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Martins, R., E-mail: rm@uninova.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal)

2016-02-29

The present work reports charging effects and surface potential variations in pure copper, cuprous oxide and cupric oxide nanowires observed by electrostatic force microscopy (EFM) and Kelvin probe force microscopy (KPFM). The copper nanowires were produced by wet synthesis, oxidation into cuprous oxide nanowires was achieved through microwave irradiation and cupric oxide nanowires were obtained via furnace annealing in atmospheric conditions. Structural characterization of the nanowires was carried out by X-ray diffraction, scanning electron microscopy, transmission electron microscopy and energy dispersive X-ray spectroscopy. During the EFM experiments the electrostatic field of the positive probe charged negatively the Cu-based nanowires, which in turn polarized the SiO{sub 2} dielectric substrate. Both the probe/nanowire capacitance as well as the substrate polarization increased with the applied bias. Cu{sub 2}O and CuO nanowires behaved distinctively during the EFM measurements in accordance with their band gap energies. The work functions (WF) of the Cu-based nanowires, obtained by KPFM measurements, yielded WF{sub CuO} > WF{sub Cu} > WF{sub Cu{sub 2O}}. - Highlights: • Charge distribution study in Cu, Cu{sub 2}O and CuO nanowires through electrostatic force microscopy • Structural/surface defect role on the charge distribution along the Cu nanowires • Determination of the nanowire work functions by Kelvin probe force microscopy • Three types of nanowires give a broad idea of charge behavior on Cu based-nanowires.

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)

Static phenomena at the charged surface of liquid hydrogen

International Nuclear Information System (INIS)

Levchenko, A.A.; Kolmakov, G.V.; Mezhov-Deglin, L.P.; Mikhjlov, M.G.; Trusov, A.B.

1999-01-01

The shape evolution of the equipotentially charged surface of liquid hydrogen layer covering the lower plate of a horizontally arranged diode in external electric fields has been studied experimentally for the first time. A reconstruction phenomenon (the formation of a stationary hump) at the flat charged surface at voltages higher than a certain critical U c1 was observed under the conditions of total compensation of the electric field in the bulk liquid by a surface charge. It is shown that the transition of the flat charged surface into the reconstructed state is a phase transition closed to the second order phase transition. The height of the hump increased with increasing the voltage and at U c2 > 1,2 U c1 the reconstructed surface lost the stability, and a stream discharge pulse was observed. The shape evolution of a changed droplet of constant volume suspended at the upper plate of the diode when the stretching electric field and gravity forces act in the same direction was studied as the voltage was increased up to the discharge

Nuclear Forces from Effective Field Theory

International Nuclear Information System (INIS)

Krebs, H.

2011-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-06-07

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

Interactions Between Charged Macroions Mediated by Molecules with Rod-like Charged Structures

Directory of Open Access Journals (Sweden)

Bohinc, K.

2014-03-01

Full Text Available A short review of recent theoretical advances in studies of the interaction between highly charged systems embedded in a solution of rod-like molecules is presented. The system is theoretically described by the functional density theory, where the correlations within the rod-like molecules are accounted for. We show that for sufficiently long molecules and large surface charge densities, an attractive force between like-charged surfaces arises due to the spatially distributed charges within the molecules. The added salt has an influence on the condition for the attractive force between like-charged surfaces. The theoretical results are compared with Monte Carlo simulations. Many phenomena motivate the study of the interaction between like-charged surfaces (DNA condensation, virus aggregation, yeast flocculation, cohesion of cement paste.

Interaction between two point-like charges in nonlinear electrostatics

Energy Technology Data Exchange (ETDEWEB)

Breev, A.I. [Tomsk State University, Tomsk (Russian Federation); Tomsk Polytechnic University, Tomsk (Russian Federation); Shabad, A.E. [P.N. Lebedev Physical Institute, Moscow (Russian Federation); Tomsk State University, Tomsk (Russian Federation)

2018-01-15

We consider two point-like charges in electrostatic interaction within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We find the common field of the two charges in a dipole-like approximation, where the separation between them R is much smaller than the observation distance r: with the linear accuracy with respect to the ratio R/r, and in the opposite approximation, where R >> r, up to the term quadratic in the ratio r/R. The consideration proposes the law a + bR{sup 1/3} for the energy, when the charges are close to one another, R → 0. This leads to the singularity of the force between them to be R{sup -2/3}, which is weaker than the Coulomb law, R{sup -2}. (orig.)

Interaction between two point-like charges in nonlinear electrostatics

Science.gov (United States)

Breev, A. I.; Shabad, A. E.

2018-01-01

We consider two point-like charges in electrostatic interaction within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We find the common field of the two charges in a dipole-like approximation, where the separation between them R is much smaller than the observation distance r : with the linear accuracy with respect to the ratio R / r, and in the opposite approximation, where R≫ r, up to the term quadratic in the ratio r / R. The consideration proposes the law a+b R^{1/3} for the energy, when the charges are close to one another, R→ 0. This leads to the singularity of the force between them to be R^{-2/3}, which is weaker than the Coulomb law, R^{-2}.

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

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...

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.

Topological and statistical properties of nonlinear force-free fields

Science.gov (United States)

Mangalam, A.; Prasad, A.

2018-01-01

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

Charm production and the confining force field

International Nuclear Information System (INIS)

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

1983-03-01

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

Modeling of Electric Field Around 100 MVA 150/20 kV Power Transformator using Charge Simulation Method

Directory of Open Access Journals (Sweden)

Noviadi Arief Rachman

2013-07-01

Full Text Available Charge Simulation Method is one of the field theory that can be used as an approach to calculate the electromagnetic distribution on the electrical conductor. This paper discussed electric field modeling around power transformator by using Matlab to find the safety distance. The safe distance threshold of the electric field to human health refers to WHO and SNI was 5 kV/m. The specification of the power transformator was three phases, 150/20 kV, and 100 MVA. The basic concept is to change the distribution charge on the conductor or dielectric polarization charge with a set of discrete fictitious charge. The value of discrete fictitious charge was equivalent to the potential value of the conductor, and became a reference to calculate the electric field around the surface contour of the selected power transformator. The measurement distance was 5 meter on each side of the transformator surface. The results showed that the magnitude of the electric field at the front side was 5541 V/m, exceeding the safety limits.

Motion of a particle in a radial space-charge field and in an axial magnetic field; Le mouvement d'une particule dans un champ de charge d'espace radial et un champ magnetique axial

Energy Technology Data Exchange (ETDEWEB)

Canobbio, E [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires. Services de Physique Appliquee, Service d' Ionique Generale, Section d' Etudes des Interactions Ondes Plasmas; Finzi, U [Institut de Physique Theorique de Milan (Italy)

1966-07-01

The motion of a charged particle in an axial uniform steady magnetic field, under the action of a radial space charge is calculated. A cylindrical symmetric charge distribution similar to the one which is observed in HF plasma accelerators is assumed. The particle motion is discussed with the method of effective potentials. A radial acceleration of ions is shown to be possible if the space charge density is sufficiently high. The displacement of the turning points of the trajectories due to the electrostatic field is calculated in the low plasma density approximation. Finally a HF circularly polarized electric field is introduced, the shift in cyclotron resonance is calculated and a low frequency resonance is found to be possible. (authors) [French] On etudie le mouvement d'une particule dans un champ magnetique axial uniforme et constant en presence d'un champ de charge d'espace radial. On considere une distribution de charge a symetrie cylindrique, semblable a celle qu'on observe dans les accelerateurs de plasma a H.F. On se sert des potentiels effectifs pour discuter les caracteristiques du mouvement. Une acceleration radiale des ions est possible lorsque la densite de charge est assez elevee. On calcule aussi les deplacements des points de rebroussement des trajectoires produits par un champ electrostatique faible. On introduit enfin un champ electrique HF polarise circulairement et on calcule le deplacement de la resonance de cyclotron du au champ de charge d'espace. En meme temps on voit apparaitre dans l'energie cinetique de la particule une resonance a basse frequence. (auteurs)

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.

Microscopic gate-modulation imaging of charge and field distribution in polycrystalline organic transistors

Science.gov (United States)

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.

Exciplexes versus Loose Ion Pairs: How Does the Driving Force Impact the Initial Product Ratio of Photoinduced Charge Separation Reactions?

Science.gov (United States)

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

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)

Electrostatic field and charge distribution in small charged dielectric droplets

Science.gov (United States)

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

Dielectric Analysis for Torque of a Solute Ion Coulomb Force Monopole Motor

Science.gov (United States)

Fresco, Anthony N.

ASME Technical Paper ES2010-90396 "Solute Ion Coulomb Force Monopole Motor and Solute Ion Linear Alignment Propulsion" by the author describes a motor that is based on an arrangement of solute ion electric field monopoles.[1] That is, through a process called capacitive deionization, sodium and chlorine ions in salt water are captured and confined by an electrically conductive material to form electric field monopoles. At least four of the like charged monopoles (all negative or all positive) can be arranged on a disc. At least one stationary monopole of the same charge is placed adjacent to the disc and positioned so that a repulsive electric field is formed between the stationary monopole and at least one of the monopoles positioned on the disc so that the disc is then forced to rotate a shaft at the center of the disc. This paper analyzes the behavior of the dielectric materials forming part of the monopoles to show that the net torque on the motor is greater than zero and also illustrates a novel effect of polarization of a dielectric material positioned between two like-charged monopoles as occurs in the configuration of the monopole motor and a deficiency in the conventional closed path analysis for work performed during movement of electric charges that emit electrostatic fields by failing to consider the effects of dielectric materials in shielding the electrostatic fields. The monopole motor connected to an to electrical generator can provide continuous on-board electrical power to electrical loads for local and deep space applications including power to electrode assemblies designed for linear alignment of like-charged solute ions as a means of propulsion and particle acceleration as described in the ES2010-90396 paper. Details of the monopole motor and the propulsion are available in WO 2008/024927 A2 (and US2010/0199632 A1) "Solute Ion Coulomb Force Acceleration and Electric Field Monopole Passive Voltage Source" by the author Ref.[2].

The electric field of a uniformly charged cubic shell

Science.gov (United States)

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.

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.

Inter-grain coupling and grain charge in dusty plasma Coulomb crystals

International Nuclear Information System (INIS)

Smith, M. A.; Goodrich, J.; Mohideen, U.; Rahman, H. U.; Rosenberg, M.; Mendis, D. A.

1998-01-01

We have studied the lattice structure and grain charge of dusty plasma Coulomb crystals formed in rectangular conductive grooves as a function of plasma temperature and density. The crystal appears to be made of mutually repulsive columns of grains confined by the walls of the groove. The columns are oriented along the direction of the electrode sheath electric field. A simple phenomenological model wherein the inter-grain spacing results from an attractive electric field induced dipole-dipole force balanced by a repulsive monopole Coulomb force is consistent with observed features of the Coulomb crystal

An analysis of the extension of a ZnO piezoelectric semiconductor nanofiber under an axial force

Science.gov (United States)

Zhang, Chunli; Wang, Xiaoyuan; Chen, Weiqiu; Yang, Jiashi

2017-02-01

This paper presents a theoretical analysis on the axial extension of an n-type ZnO piezoelectric semiconductor nanofiber under an axial force. The phenomenological theory of piezoelectric semiconductors consisting of Newton’s second law of motion, the charge equation of electrostatics and the conservation of charge was used. The equations were linearized for small axial force and hence small electron concentration perturbation, and were reduced to one-dimensional equations for thin fibers. Simple and analytical expressions for the electromechanical fields and electron concentration in the fiber were obtained. The fields are either totally or partially described by hyperbolic functions relatively large near the ends of the fiber and change rapidly there. The behavior of the fields is sensitive to the initial electron concentration and the applied axial force. For higher initial electron concentrations the fields are larger near the ends and change more rapidly there.

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)

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.

Microtubules as mechanical force sensors.

Science.gov (United States)

Karafyllidis, Ioannis G; Lagoudas, Dimitris C

2007-03-01

Microtubules are polymers of tubulin subunits (dimers) arranged on a hexagonal lattice. Each tubulin dimer comprises two monomers, the alpha-tubulin and beta-tubulin, and can be found in two states. In the first state a mobile negative charge is located into the alpha-tubulin monomer and in the second into the beta-tubulin monomer. Each tubulin dimer is modeled as an electrical dipole coupled to its neighbors by electrostatic forces. The location of the mobile charge in each dimer depends on the location of the charges in the dimer's neighborhood. Mechanical forces that act on the microtubule affect the distances between the dimers and alter the electrostatic potential. Changes in this potential affect the mobile negative charge location in each dimer and the charge distribution in the microtubule. The net effect is that mechanical forces affect the charge distribution in microtubules. We propose to exploit this effect and use microtubules as mechanical force sensors. We model each dimer as a two-state quantum system and, following the quantum computation paradigm, we use discrete quantum random walk on the hexagonal microtubule lattice to determine the charge distribution. Different forces applied on the microtubule are modeled as different coin biases leading to different probability distributions of the quantum walker location, which are directly connected to different charge distributions. Simulation results show that there is a strong indication that microtubules can be used as mechanical force sensors and that they can also detect the force directions and magnitudes.

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

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

Coherent and Semiclassical States of a Charged Particle in Electromagnetic Fields

Science.gov (United States)

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).

Coherent and Semiclassical States of a Charged Particle in Electromagnetic Fields

Science.gov (United States)

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).

The contribution of the electrostatic proximity force to atomic force microscopy with insulators

International Nuclear Information System (INIS)

Stanley Czarnecki, W.; Schein, L.B.

2005-01-01

Measurements, using atomic force microscopy, of the force and force derivative on a charged insulating micron sized sphere as a function of gap between the sphere and a conductive plane have revealed attractive forces at finite gaps that are larger than predicted by either van der Waals or conventional electrostatic forces. We suggest that these observations may be due to an electrostatic force that we have identified theoretically and call the proximity force. This proximity force is due to the discrete charges on the surface of the sphere in close proximity to the plane

The contribution of the electrostatic proximity force to atomic force microscopy with insulators

Energy Technology Data Exchange (ETDEWEB)

Stanley Czarnecki, W. [Aetas Technology Corporation, P.O. Box 53398, Irvine, CA 92619-3398 (United States); IBM Corporation, 5600 Cottle Rd., Building 13, San Jose, CA 95193 (United States); Schein, L.B. [Aetas Technology Corporation, P.O. Box 53398, Irvine, CA 92619-3398 (United States)]. E-mail: schein@prodigy.net

2005-05-16

Measurements, using atomic force microscopy, of the force and force derivative on a charged insulating micron sized sphere as a function of gap between the sphere and a conductive plane have revealed attractive forces at finite gaps that are larger than predicted by either van der Waals or conventional electrostatic forces. We suggest that these observations may be due to an electrostatic force that we have identified theoretically and call the proximity force. This proximity force is due to the discrete charges on the surface of the sphere in close proximity to the plane.

Electromagnetic radiation of charged particles in stochastic motion

Energy Technology Data Exchange (ETDEWEB)

Harko, Tiberiu [Babes-Bolyai University, Department of Physics, Cluj-Napoca (Romania); University College London, Department of Mathematics, London (United Kingdom); Mocanu, Gabriela [Astronomical Institute of the Romanian Academy, Cluj-Napoca (Romania)

2016-03-15

The study of the Brownian motion of a charged particle in electric and magnetic fields has many important applications in plasma and heavy ions physics, as well as in astrophysics. In the present paper we consider the electromagnetic radiation properties of a charged non-relativistic particle in the presence of electric and magnetic fields, of an exterior non-electromagnetic potential, and of a friction and stochastic force, respectively. We describe the motion of the charged particle by a Langevin and generalized Langevin type stochastic differential equation. We investigate in detail the cases of the Brownian motion with or without memory in a constant electric field, in the presence of an external harmonic potential, and of a constant magnetic field. In all cases the corresponding Langevin equations are solved numerically, and a full description of the spectrum of the emitted radiation and of the physical properties of the motion is obtained. The power spectral density of the emitted power is also obtained for each case, and, for all considered oscillating systems, it shows the presence of peaks, corresponding to certain intervals of the frequency. (orig.)

Polarized particle levitation in hexapole field

International Nuclear Information System (INIS)

Jones, T.B.; Kallio, G.A.; Robinson, K.S.

1976-06-01

Proposed here is a novel electrostatic levitation scheme which uses the force exerted by a non-uniform electric field on a polarized particle. The scheme differs from conventional quadrupole levitation devices principally in that the levitated particle is uncharged. In order to provide the proper force required to achieve dynamic stabilization, a very intense non-uniform time-varying electric field produced by a three-dimensional hexapole electrode structure is utilized. The primary advantage of this levitation scheme might accrue in target fabrication operations where particle charge is undesirable or where reproducible charging of the particles themselves is difficult, due to high resistivity. The disadvantages of this scheme, as compared to charged particle levitation, are (i) a more complex electrode structure and (ii) significantly higher voltages. The scheme has possible application to molecular mass spectrometry, in situations where un-ionized but strongly polar or polarizable molecules are to be trapped or confined for analysis

A MODEL FOR THE ELECTRICALLY CHARGED CURRENT SHEET OF A PULSAR

Energy Technology Data Exchange (ETDEWEB)

DeVore, C. R.; Antiochos, S. K.; Black, C. E. [Heliophysics Science Division, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Harding, A. K.; Kalapotharakos, C.; Kazanas, D.; Timokhin, A. N., E-mail: c.richard.devore@nasa.gov [Astrophysics Science Division, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States)

2015-03-10

Global-scale solutions for the magnetosphere of a pulsar consist of a region of low-lying, closed magnetic field near the star, bounded by opposite-polarity regions of open magnetic field along which the pulsar wind flows into space. Separating these open-field regions is a magnetic discontinuity—an electric current sheet—consisting of generally nonneutral plasma. We have developed a self-consistent model for the internal equilibrium structure of the sheet by generalizing the charge-neutral Vlasov/Maxwell equilibria of Harris and Hoh to allow for net electric charge. The resulting equations for the electromagnetic field are solved analytically and numerically. Our results show that the internal thermal pressure needed to establish equilibrium force balance, and the associated effective current-sheet thickness and magnetization, can differ by orders of magnitude from the Harris/Hoh charge-neutral limit. The new model provides a starting point for kinetic or fluid investigations of instabilities that can cause magnetic reconnection and flaring in pulsar magnetospheres.

Space charge effects: tune shifts and resonances

International Nuclear Information System (INIS)

Weng, W.T.

1986-08-01

The effects of space charge and beam-beam interactions on single particle motion in the transverse degree of freedom are considered. The space charge force and the resulting incoherent tune shift are described, and examples are given from the AGS and CERN's PSB. Equations of motion are given for resonances in the presence of the space charge force, and particle behavior is examined under resonance and space charge conditions. Resonance phase space structure is described with and without space charge. Uniform and bunched beams are compared. Beam-beam forces and resonances and beam-beam detuning are described. 18 refs., 15 figs

Charge- and parity-projected Hartree-Fock method for the strong tensor correlation and its application to the alpha particle

International Nuclear Information System (INIS)

Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi

2004-01-01

We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework

High-accuracy numerical integration of charged particle motion – with application to ponderomotive force

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)

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)

Alternating phase focussing including space charge

International Nuclear Information System (INIS)

Cheng, W.H.; Gluckstern, R.L.

1992-01-01

Longitudinal stability can be obtained in a non-relativistic drift tube accelerator by traversing each gap as the rf accelerating field rises. However, the rising accelerating field leads to a transverse defocusing force which is usually overcome by magnetic focussing inside the drift tubes. The radio frequency quadrupole is one way of providing simultaneous longitudinal and transverse focusing without the use of magnets. One can also avoid the use of magnets by traversing alternate gaps between drift tubes as the field is rising and falling, thus providing an alternation of focussing and defocusing forces in both the longitudinal and transverse directions. The stable longitudinal phase space area is quite small, but recent efforts suggest that alternating phase focussing (APF) may permit low velocity acceleration of currents in the 100-300 ma range. This paper presents a study of the parameter space and a test of crude analytic predictions by adapting the code PARMILA, which includes space charge, to APF. 6 refs., 3 figs

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...

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

Science.gov (United States)

1968-03-01

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

Full-field peak pressure prediction of shock waves from underwater explosion of cylindrical charges

NARCIS (Netherlands)

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

Tunnel field-effect transistor charge-trapping memory with steep subthreshold slope and large memory window

Science.gov (United States)

Kino, Hisashi; Fukushima, Takafumi; Tanaka, Tetsu

2018-04-01

Charge-trapping memory requires the increase of bit density per cell and a larger memory window for lower-power operation. A tunnel field-effect transistor (TFET) can achieve to increase the bit density per cell owing to its steep subthreshold slope. In addition, a TFET structure has an asymmetric structure, which is promising for achieving a larger memory window. A TFET with the N-type gate shows a higher electric field between the P-type source and the N-type gate edge than the conventional FET structure. This high electric field enables large amounts of charges to be injected into the charge storage layer. In this study, we fabricated silicon-oxide-nitride-oxide-semiconductor (SONOS) memory devices with the TFET structure and observed a steep subthreshold slope and a larger memory window.

Inertial effects in systems with magnetic charge

Science.gov (United States)

Armitage, N. P.

2018-05-01

This short article sets out some of the basic considerations that go into detecting the mass of quasiparticles with effective magnetic charge in solids. Effective magnetic charges may be appear as defects in particular magnetic textures. A magnetic monopole is a defect in this texture and as such these are not monopoles in the actual magnetic field B, but instead in the auxiliary field H. They may have particular properties expected for such quasiparticles such as magnetic charge and mass. This effective mass may-in principle-be detected in the same fashion that the mass is detected of other particles classically e.g. through their inertial response to time-dependent electromagnetic fields. I discuss this physics in the context of the "simple" case of the quantum spin ices, but aspects are broadly applicable. Based on extensions to Ryzkhin's model for classical spin ice, a hydrodynamic formulation can be given that takes into account inertial and entropic forces. Ultimately, a form for the susceptibility is obtained that is equivalent to the Rocard equation, which is a classic form used to account for inertial effects in the context of Debye-like relaxation.

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.

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

Science.gov (United States)

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

2010-01-01

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

Photo-excited charge collection spectroscopy probing the traps in field-effect transistors

CERN Document Server

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...

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.)

Study of the tensor correlation in a neutron-rich sd-shell region with the charge- and parity-projected Hartree-Fock method

International Nuclear Information System (INIS)

Sugimoto, Satoru; Toki, Hiroshi; Ikeda, Kiyomi

2008-01-01

We study the effect of the tensor force on nuclear structure with mean-field and beyond-mean-field methods. An important correlation induced by the tensor force is two-particle-two-hole (2p2h) correlation, which cannot be treated with a usual mean-filed method. To treat the 2p2h tensor correlation, we develop a new framework (charge- and parity-projected Hartree-Fock (CPPHF) method), which is a beyond-mean-field method. In the CPPHF method, we introduce single-particle states with parity and charge mixing. The parity and charge projections are performed on a total wave function before variation. We apply the CPPHF method to oxygen isotopes including neutron-rich ones. The potential energy from the tensor force has the same order of magnitude with that from the LS force and becomes smaller with neutron number, which indicates that excess neutrons do not contribute to the 2p2h tensor correlation significantly. We also study the effect of the tensor force on spin-orbit-splitting (ls-splitting) in a neutron-rich fluorine isotope 23 F. The tensor force reduces the ls-splitting for the proton d-orbits by about 3 MeV. This effect is important to reproduce the experimental value. We also find that the 2p2h tensor correlation does not affect the ls-splitting in 23 F

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

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.

Secondary Structure of Rat and Human Amylin across Force Fields.

Directory of Open Access Journals (Sweden)

Kyle Quynn Hoffmann

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

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