Particle definitions and the information loss paradox

NASA Astrophysics Data System (ADS)

Venditti, Alex

An investigation of information loss in black hole spacetimes is performed. We demonstrate that the definition of particles as energy levels of the Harmonic oscillator will not have physical significance in general and is thus not a good instrument to study the radiation of black holes. This is due to the ambiguity of the choice of coordinates on the phase space of the quantum field. We demonstrate how to identify quantum states in the functional Schrodinger picture. We demonstrate that information is truly lost in the case of a Vaidya black hole (a black hole formed from null dust) if we neglect back reaction. This is done by quantizing the constrained classical system of a Klein-Gordon field in a Vaidya background. The interaction picture of quantum mechanics can be applied to this system. We find a physically well motivated vacuum state for a spherically symmetric spacetime with an extra conformal Killing vector. We also demonstrate how to calculate the response of a particle detector in the a LeMaitre-Tolman-Bondi spacetime with a selfsimilarity. Finally, some of the claims and confusion surrounding Unruh radiation, Hawking radiation and the equivalence principle are investigated and shown to be false.

Dynamical black holes in low-energy string theory

NASA Astrophysics Data System (ADS)

Aniceto, Pedro; Rocha, Jorge V.

2017-05-01

We investigate time-dependent spherically symmetric solutions of the four-dimensional Einstein-Maxwell-axion-dilaton system, with the dilaton coupling that occurs in low-energy effective heterotic string theory. A class of dilaton-electrovacuum radiating solutions with a trivial axion, previously found by Güven and Yörük, is re-derived in a simpler manner and its causal structure is clarified. It is shown that such dynamical spacetimes featuring apparent horizons do not possess a regular light-like past null infinity or future null infinity, depending on whether they are radiating or accreting. These solutions are then extended in two ways. First we consider a Vaidya-like generalisation, which introduces a null dust source. Such spacetimes are used to test the status of cosmic censorship in the context of low-energy string theory. We prove that — within this family of solutions — regular black holes cannot evolve into naked singularities by accreting null dust, unless standard energy conditions are violated. Secondly, we employ S-duality to derive new time-dependent dyon solutions with a nontrivial axion turned on. Although they share the same causal structure as their Einstein-Maxwell-dilaton counterparts, these solutions possess both electric and magnetic charges.

Enhanced Two-Factor Authentication and Key Agreement Using Dynamic Identities in Wireless Sensor Networks

PubMed Central

Chang, I-Pin; Lee, Tian-Fu; Lin, Tsung-Hung; Liu, Chuan-Ming

2015-01-01

Key agreements that use only password authentication are convenient in communication networks, but these key agreement schemes often fail to resist possible attacks, and therefore provide poor security compared with some other authentication schemes. To increase security, many authentication and key agreement schemes use smartcard authentication in addition to passwords. Thus, two-factor authentication and key agreement schemes using smartcards and passwords are widely adopted in many applications. Vaidya et al. recently presented a two-factor authentication and key agreement scheme for wireless sensor networks (WSNs). Kim et al. observed that the Vaidya et al. scheme fails to resist gateway node bypassing and user impersonation attacks, and then proposed an improved scheme for WSNs. This study analyzes the weaknesses of the two-factor authentication and key agreement scheme of Kim et al., which include vulnerability to impersonation attacks, lost smartcard attacks and man-in-the-middle attacks, violation of session key security, and failure to protect user privacy. An efficient and secure authentication and key agreement scheme for WSNs based on the scheme of Kim et al. is then proposed. The proposed scheme not only solves the weaknesses of previous approaches, but also increases security requirements while maintaining low computational cost. PMID:26633396

Immunoglobulin (Gm and Km) allotypes in nine endogamous groups of West Bengal, India.

PubMed

Chakraborty, R; Walter, H; Sauber, P; Mukherjee, B N; Malhotra, K C; Banerjee, S; Roy, M

1987-01-01

Blood samples from 898 individuals of nine endogamous groups of West Bengal, India were typed for determining the haplotypic structure in the gamma-light chain (Gm) and kappa-light chain (Km) of immunoglobulin (IgG). The Gm haplotype frequencies detected by Glm (1), Glm (2) and G3m (5) markers suggest that in this eastern state of India there is considerable variation of frequencies of the typical Mongoloid haplotype Gm1,5, which shows a high incidence in Rajbanshi, Rabha, Garo and Lodha groups. On the contrary, this haplotype is probably absent in the high caste groups, Rarhi Brahmin and Vaidya, and is relatively infrequent in Jalia Kaibarta, a scheduled caste of the south-western part of the state. The Km1 allele is also high in frequency among Rajbanshi, Rabha, Garo and Munda in comparison with Rarhi Brahmin and Vaidya, suggesting the former four groups' strong Mongoloid affiliation. This survey signifies that there is considerable variation in the extent of Mongoloid admixture in Bengali populations. Such admixture is not restricted in specific social class either. It further demonstrates that heterogeneity of the genetic structure of Bengali populations do not correspond to the present social ranking on the basis of caste hierarchy.

Gravitational properties of light: The emission of counter-propagating laser pulses from an atom

NASA Astrophysics Data System (ADS)

Rätzel, Dennis; Wilkens, Martin; Menzel, Ralf

2017-04-01

The gravitational field of a laser pulse, although not detectable at the moment, has a special feature which continues to attract attention; cause and effect propagate with the same speed, the speed of light. One particular result of this feature is that the gravitational field of an emitted laser pulse and the gravitational effect of the emitter's energy-momentum change are intimately entangled. In this article, a specific example of an emission process is considered: An atom, modeled as a point mass, emits two counter-propagating pulses. The corresponding curvature and the effect on massive and massless test particles is discussed. A comparison is made with the metric corresponding to a spherically symmetric massive object that isotropically emits radiation; the Vaidya metric.

Design and Analysis of a Composite Tailcone for the XM-1002 Training Round

DTIC Science & Technology

2008-04-01

Design and Analysis of a Composite Tailcone for the XM-1002 Training Round by James M. Sands, James Garner, Peter Dehmer, Uday Vaidya...Department of the Army position unless so designated by other authorized documents. Citation of manufacturer’s or trade names does not constitute an...Research Laboratory Aberdeen Proving Ground, MD 21005-5069 ARL-TR-4428 April 2008 Design and Analysis of a Composite Tailcone for the

Holographic thermalization with initial long range correlation

DOE PAGES

Lin, Shu

2016-01-19

Here, we studied the evolution of the Wightman correlator in a thermalizing state modeled by AdS 3-Vaidya background. A prescription was given for calculating the Wightman correlator in coordinate space without using any approximation. For equal-time correlator , we obtained an enhancement factor v 2 due to long range correlation present in the initial state. This was missed by previous studies based on geodesic approximation. Moreover, we found that the long range correlation in initial state does not lead to significant modification to thermalization time as compared to known results with generic initial state. We also studied the spatially integratedmore » Wightman correlator and showed evidence on the distinction between long distance and small momentum physics for an out-of-equilibrium state. We also calculated the radiation spectrum of particles weakly coupled to O and found that lower frequency mode approaches thermal spectrum faster than high frequency mode.« less

Propagation of a shock wave in a radiating spherically symmetric distribution of matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrera, L.; Nunez, L.

1987-08-01

A method used to study the evolution of radiating spheres reported by Herrera et al. (1980) is extended to the case in which the sphere is divided in two regions by a shock wave front. The equations of state at both sides of the shock are different, and the solutions are matched on it via the Rankine-Hugoniot conditions. The outer-region metric is matched with a Vaidya solution on the boundary surface of the sphere. As an example of the procedure, two known solutions for radiating systems are considered. The matter distribution is free of singularities everywhere within the sphere andmore » a Gaussian-like pulse is assumed to carry out a fraction of the total mass. Exploding models are then obtained. Finally, the results are discussed in the light of recent work on gravitational collapse and supernovae. 29 references.« less

Population genetic study in ten endogamous groups of West Bengal, India.

PubMed

Mukherjee, B N; Walter, H; Malhotra, K C; Chakraborty, R; Sauber, P; Banerjee, S; Roy, M

1987-09-01

Ten endogamous population groups of West Bengal (India)--Rabhas, Garos, Mechs, Rajbanshis, Jalia Kaibartas, Bagdis, Lodhas, Mundas, Brahmins, Vaidyas--have been typed for twelve polymorphic systems: ABO, Gm, Km, Hp, Cp, Tf, Alb, Hb, aP, EsD, AK and PGM1. The results are compared with those obtained on other Indian populations. Serological and anthropometric data, which have been included into population comparisons, reveal a considerable genetic variability of the groups under study. This variability is obviously connected with the population history of West Bengal.

Entanglement entropy production in gravitational collapse: covariant regularization and solvable models

NASA Astrophysics Data System (ADS)

Bianchi, Eugenio; De Lorenzo, Tommaso; Smerlak, Matteo

2015-06-01

We study the dynamics of vacuum entanglement in the process of gravitational collapse and subsequent black hole evaporation. In the first part of the paper, we introduce a covariant regularization of entanglement entropy tailored to curved spacetimes; this regularization allows us to propose precise definitions for the concepts of black hole "exterior entropy" and "radiation entropy." For a Vaidya model of collapse we find results consistent with the standard thermodynamic properties of Hawking radiation. In the second part of the paper, we compute the vacuum entanglement entropy of various spherically-symmetric spacetimes of interest, including the nonsingular black hole model of Bardeen, Hayward, Frolov and Rovelli-Vidotto and the "black hole fireworks" model of Haggard-Rovelli. We discuss specifically the role of event and trapping horizons in connection with the behavior of the radiation entropy at future null infinity. We observe in particular that ( i) in the presence of an event horizon the radiation entropy diverges at the end of the evaporation process, ( ii) in models of nonsingular evaporation (with a trapped region but no event horizon) the generalized second law holds only at early times and is violated in the "purifying" phase, ( iii) at late times the radiation entropy can become negative (i.e. the radiation can be less correlated than the vacuum) before going back to zero leading to an up-down-up behavior for the Page curve of a unitarily evaporating black hole.

Linear response of entanglement entropy from holography

NASA Astrophysics Data System (ADS)

Lokhande, Sagar F.; Oling, Gerben W. J.; Pedraza, Juan F.

2017-10-01

For time-independent excited states in conformal field theories, the entanglement entropy of small subsystems satisfies a `first law'-like relation, in which the change in entanglement is proportional to the energy within the entangling region. Such a law holds for time-dependent scenarios as long as the state is perturbatively close to the vacuum, but is not expected otherwise. In this paper we use holography to investigate the spread of entanglement entropy for unitary evolutions of special physical interest, the so-called global quenches. We model these using AdS-Vaidya geometries. We find that the first law of entanglement is replaced by a linear response relation, in which the energy density takes the role of the source and is integrated against a time-dependent kernel with compact support. For adiabatic quenches the standard first law is recovered, while for rapid quenches the linear response includes an extra term that encodes the process of thermalization. This extra term has properties that resemble a time-dependent `relative entropy'. We propose that this quantity serves as a useful order parameter to characterize far-from-equilibrium excited states. We illustrate our findings with concrete examples, including generic power-law and periodically driven quenches.

Soft hair of dynamical black hole and Hawking radiation

NASA Astrophysics Data System (ADS)

Chu, Chong-Sun; Koyama, Yoji

2018-04-01

Soft hair of black hole has been proposed recently to play an important role in the resolution of the black hole information paradox. Recent work has emphasized that the soft modes cannot affect the black hole S-matrix due to Weinberg soft theorems. However as soft hair is generated by supertranslation of geometry which involves an angular dependent shift of time, it must have non-trivial quantum effects. We consider supertranslation of the Vaidya black hole and construct a non-spherical symmetric dynamical spacetime with soft hair. We show that this spacetime admits a trapping horizon and is a dynamical black hole. We find that Hawking radiation is emitted from the trapping horizon of the dynamical black hole. The Hawking radiation has a spectrum which depends on the soft hair of the black hole and this is consistent with the factorization property of the black hole S-matrix.

Collapsing radiating stars with various equations of state

NASA Astrophysics Data System (ADS)

Brassel, Byron P.; Goswami, Rituparno; Maharaj, Sunil D.

2017-06-01

We study the gravitational collapse of radiating stars in the context of the cosmic censorship conjecture. We consider a generalized Vaidya spacetime with three concentric regions. The local internal atmosphere is a two-component system consisting of standard pressure-free, null radiation and an additional string fluid with energy density and nonzero pressure obeying all physically realistic energy conditions. The middle region is purely radiative which matches to a third region which is the Schwarzschild exterior. We outline the general mathematical framework to study the conditions on the mass function so that future-directed nonspacelike geodesics can terminate at the singularity in the past. Mass functions for several equations of state are analyzed using this framework and it is shown that the collapse in each case terminates at a locally naked central singularity. We calculate the strength of these singularities to show that they are strong curvature singularities which implies that no extension of spacetime through them is possible.

From conformal blocks to path integrals in the Vaidya geometry

NASA Astrophysics Data System (ADS)

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; Sonner, Julian

2017-09-01

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order to correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.

Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates

NASA Technical Reports Server (NTRS)

Walton, Otis R.; Johnson, Scott M.

2010-01-01

The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging. Adhesive image-charge forces acting on charged particles touching conducting surfaces can be up to 50 times stronger if the charge is located in discrete spots on the particle surface instead of being distributed uniformly over the surface of the particle, as is assumed by most other models. Besides being useful in modeling particulates in space and distant objects, this modeling technique is useful for electrophotography (used in copiers) and in simulating the effects of static charge in the pulmonary delivery of fine dry powders.

From conformal blocks to path integrals in the Vaidya geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anous, Tarek; Hartman, Thomas; Rovai, Antonin

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order tomore » correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.« less

From conformal blocks to path integrals in the Vaidya geometry

DOE PAGES

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; ...

2017-09-04

Correlators in conformal field theory are naturally organized as a sum over conformal blocks. In holographic theories, this sum must reorganize into a path integral over bulk fields and geometries. We explore how these two sums are related in the case of a point particle moving in the background of a 3d collapsing black hole. The conformal block expansion is recast as a sum over paths of the first-quantized particle moving in the bulk geometry. Off-shell worldlines of the particle correspond to subdominant contributions in the Euclidean conformal block expansion, but these same operators must be included in order tomore » correctly reproduce complex saddles in the Lorentzian theory. During thermalization, a complex saddle dominates under certain circumstances; in this case, the CFT correlator is not given by the Virasoro identity block in any channel, but can be recovered by summing heavy operators. This effectively converts the conformal block expansion in CFT from a sum over intermediate states to a sum over channels that mimics the bulk path integral.« less

On the localisation of four-dimensional brane-world black holes: II. The general case

NASA Astrophysics Data System (ADS)

Kanti, P.; Pappas, N.; Pappas, T.

2016-01-01

We perform a comprehensive analysis of a number of scalar field theories in an attempt to find analytically five-dimensional, localised-on-the-brane, black-hole solutions. Extending a previous analysis, we assume a generalised Vaidya ansatz for the five-dimensional metric tensor that allows for a time-dependent, non-trivial profile of the mass function in terms of the bulk coordinate and a deviation from the over-restricting Schwarzschild-type solution on the brane. In order to support such a solution, we study a variety of theories including single or multiple scalar fields, with canonical or non-canonical kinetic terms, minimally or non-minimally coupled to gravity. We demonstrate that for such a metric ansatz and for a carefully chosen energy-momentum tensor which is non-isotropic in five dimensions, solutions that have the form of a Schwarzschild-(anti)de Sitter or Reissner-Nordstrom type of solution do emerge. However, the resulting profile of the mass function along the bulk coordinate, when allowed, is not the correct one for eliminating bulk singularities.

A model and simulation of fast space charge pulses in polymers

NASA Astrophysics Data System (ADS)

Lv, Zepeng; Rowland, Simon M.; Wu, Kai

2017-11-01

The transport of space charge packets across polyethylene and epoxy resin in high electric fields has been characterized as fast or slow depending on packet mobility. Several explanations for the formation and transport of slow space charge packets have been proposed, but the origins of fast space charge pulses, with mobilities above 10-11 m2 V-1 s-1, are unclear. In one suggested model, it is assumed that the formation of fast charge pulses is due to discontinuous electromechanical compression and charge injection at the electrode-insulation interface, and their transport is related to corresponding relaxation processes. In that model, charges travel as a pulse because of group polarization. This paper provides an alternative model based on the reduction of charge carrier activation energy due to charge density triggered polymer chain movement and subsequent chain relaxation times. The generation and transport of fast charge pulses are readily simulated by a bipolar charge transport model with three additional parameters: reduced activation energy, charge density threshold, and chain relaxation time. Such a model is shown to reproduce key features of fast space charge pulses including speed, duration, repetition rate and pulse size. This model provides the basis for a deep understanding of the physical origins of fast space charge pulses in polymers.

Model improvements to simulate charging in SEM

NASA Astrophysics Data System (ADS)

Arat, K. T.; Klimpel, T.; Hagen, C. W.

2018-03-01

Charging of insulators is a complex phenomenon to simulate since the accuracy of the simulations is very sensitive to the interaction of electrons with matter and electric fields. In this study, we report model improvements for a previously developed Monte-Carlo simulator to more accurately simulate samples that charge. The improvements include both modelling of low energy electron scattering and charging of insulators. The new first-principle scattering models provide a more realistic charge distribution cloud in the material, and a better match between non-charging simulations and experimental results. Improvements on charging models mainly focus on redistribution of the charge carriers in the material with an induced conductivity (EBIC) and a breakdown model, leading to a smoother distribution of the charges. Combined with a more accurate tracing of low energy electrons in the electric field, we managed to reproduce the dynamically changing charging contrast due to an induced positive surface potential.

Coulombic charge ice

NASA Astrophysics Data System (ADS)

McClarty, P. A.; O'Brien, A.; Pollmann, F.

2014-05-01

We consider a classical model of charges ±q on a pyrochlore lattice in the presence of long-range Coulomb interactions. This model first appeared in the early literature on charge order in magnetite [P. W. Anderson, Phys. Rev. 102, 1008 (1956), 10.1103/PhysRev.102.1008]. In the limit where the interactions become short ranged, the model has a ground state with an extensive entropy and dipolar charge-charge correlations. When long-range interactions are introduced, the exact degeneracy is broken. We study the thermodynamics of the model and show the presence of a correlated charge liquid within a temperature window in which the physics is well described as a liquid of screened charged defects. The structure factor in this phase, which has smeared pinch points at the reciprocal lattice points, may be used to detect charge ice experimentally. In addition, the model exhibits fractionally charged excitations ±q/2 which are shown to interact via a 1/r potential. At lower temperatures, the model exhibits a transition to a long-range ordered phase. We are able to treat the Coulombic charge ice model and the dipolar spin ice model on an equal footing by mapping both to a constrained charge model on the diamond lattice. We find that states of the two ice models are related by a staggering field which is reflected in the energetics of these two models. From this perspective, we can understand the origin of the spin ice and charge ice ground states as coming from a dipolar model on a diamond lattice. We study the properties of charge ice in an external electric field, finding that the correlated liquid is robust to the presence of a field in contrast to the case of spin ice in a magnetic field. Finally, we comment on the transport properties of Coulombic charge ice in the correlated liquid phase.

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

DOE PAGES

Wang, Bo; Li, Shaohong L.; Truhlar, Donald G.

2014-10-30

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Badermore » charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. Here, we conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.« less

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.

PubMed

Wang, Bo; Li, Shaohong L; Truhlar, Donald G

2014-12-09

Partial atomic charges are widely used for the description of charge distributions of molecules and solids. These charges are useful to indicate the extent of charge transfer and charge flow during chemical reactions in batteries, fuel cells, and catalysts and to characterize charge distributions in capacitors, liquid-phase electrolytes, and solids and at electrochemical interfaces. However, partial atomic charges given by various charge models differ significantly, especially for systems containing metal atoms. In the present study, we have compared various charge models on both molecular systems and extended systems, including Hirshfeld, CM5, MK, ChElPG, Mulliken, MBS, NPA, DDEC, LoProp, and Bader charges. Their merits and drawbacks are compared. The CM5 charge model is found to perform well on the molecular systems, with a mean unsigned percentage deviation of only 9% for the dipole moments. We therefore formulated it for extended systems and applied it to study charge flow during the delithiation process in lithium-containing oxides used as cathodes. Our calculations show that the charges given by the CM5 charge model are reasonable and that during the delithiation process, the charge flow can occur not only on the transition metal but also on the anions. The oxygen atoms can lose a significant density of electrons, especially for deeply delithiated materials. We also discuss other methods in current use to analyze the charge transfer and charge flow in batteries, in particular the use of formal charge, spin density, and orbital occupancy. We conclude that CM5 charges provide useful information in describing charge distributions in various materials and are very promising for the study of charge transfer and charge flows in both molecules and solids.

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models.

PubMed

Chen, Jiahao; Martínez, Todd J

2009-07-28

An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole moments and polarizabilities and show that charge conservation plays a critical role in maintaining the correct translational invariance of the electrostatic properties predicted by these models.

Modeling of Optical Waveguide Poling and Thermally Stimulated Discharge (TSD) Charge and Current Densities for Guest/Host Electro Optic Polymers

NASA Technical Reports Server (NTRS)

Watson, Michael D.; Ashley, Paul R.; Abushagur, Mustafa

2004-01-01

A charge density and current density model of a waveguide system has been developed to explore the effects of electric field electrode poling. An optical waveguide may be modeled during poling by considering the dielectric charge distribution, polarization charge distribution, and conduction charge generated by the poling field. These charge distributions are the source of poling current densities. The model shows that boundary charge current density and polarization current density are the major source of currents measured during poling and thermally stimulated discharge These charge distributions provide insight into the poling mechanisms and are directly related to E(sub A), and, alpha(sub r). Initial comparisons with experimental data show excellent correlation to the model results.

Modeling of charged anisotropic compact stars in general relativity

NASA Astrophysics Data System (ADS)

Dayanandan, Baiju; Maurya, S. K.; T, Smitha T.

2017-06-01

A charged compact star model has been determined for anisotropic fluid distribution. We have solved the Einstein-Maxwell field equations to construct the charged compact star model by using the radial pressure, the metric function e^{λ} and the electric charge function. The generic charged anisotropic solution is verified by exploring different physical conditions like causality condition, mass-radius relation and stability of the solution (via the adiabatic index, TOV equations and the Herrera cracking concept). It is observed that the present charged anisotropic compact star model is compatible with the star PSR 1937+21. Moreover, we also presented the EOS ρ = f(p) for the present charged compact star model.

Predicting p Ka values from EEM atomic charges

PubMed Central

2013-01-01

The acid dissociation constant p Ka is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p Ka prediction. We have evaluated the p Ka prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. Additionally, for each molecule we generated its dissociated form by removing the phenolic hydrogen. For all the molecules in the training set, we then calculated EEM charges using the 18 parameter sets, and the QM charges using the 8 above mentioned charge calculation schemes. For each type of QM and EEM charges, we created one QSPR model employing charges from the non-dissociated molecules (three descriptor QSPR models), and one QSPR model based on charges from both dissociated and non-dissociated molecules (QSPR models with five descriptors). Afterwards, we calculated the quality criteria and evaluated all the QSPR models obtained. We found that QSPR models employing the EEM charges proved as a good approach for the prediction of p Ka (63% of these models had R2 > 0.9, while the best had R2 = 0.924). As expected, QM QSPR models provided more accurate p Ka predictions than the EEM QSPR models but the differences were not significant. Furthermore, a big advantage of the EEM QSPR models is that their descriptors (i.e., EEM atomic charges) can be calculated markedly faster than the QM charge descriptors. Moreover, we found that the EEM QSPR models are not so strongly influenced by the selection of the charge calculation approach as the QM QSPR models. The robustness of the EEM QSPR models was subsequently confirmed by cross-validation. The applicability of EEM QSPR models for other chemical classes was illustrated by a case study focused on carboxylic acids. In summary, EEM QSPR models constitute a fast and accurate p Ka prediction approach that can be used in virtual screening. PMID:23574978

Modeling plug-in electric vehicle charging demand with BEAM: the framework for behavior energy autonomy mobility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheppard, Colin; Waraich, Rashid; Campbell, Andrew

This report summarizes the BEAM modeling framework (Behavior, Energy, Mobility, and Autonomy) and its application to simulating plug-in electric vehicle (PEV) mobility, energy consumption, and spatiotemporal charging demand. BEAM is an agent-based model of PEV mobility and charging behavior designed as an extension to MATSim (the Multi-Agent Transportation Simulation model). We apply BEAM to the San Francisco Bay Area and conduct a preliminary calibration and validation of its prediction of charging load based on observed charging infrastructure utilization for the region in 2016. We then explore the impact of a variety of common modeling assumptions in the literature regarding chargingmore » infrastructure availability and driver behavior. We find that accurately reproducing observed charging patterns requires an explicit representation of spatially disaggregated charging infrastructure as well as a more nuanced model of the decision to charge that balances tradeoffs people make with regards to time, cost, convenience, and range anxiety.« less

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

NASA Astrophysics Data System (ADS)

Krishnan, M.

2017-05-01

We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or rapid, reliable predictions are desired.

Protein adsorption at charged surfaces: the role of electrostatic interactions and interfacial charge regulation.

PubMed

Hartvig, Rune A; van de Weert, Marco; Østergaard, Jesper; Jorgensen, Lene; Jensen, Henrik

2011-03-15

The understanding of protein adsorption at charged surfaces is important for a wide range of scientific disciplines including surface engineering, separation sciences and pharmaceutical sciences. Compared to chemical entities having a permanent charge, the adsorption of small ampholytes and proteins is more complicated as the pH near a charged surface can be significantly different from the value in bulk solution. In this work, we have developed a phenomenological adsorption model which takes into account the combined role of interfacial ion distribution, interfacial charge regulation of amino acids in the proximity of the surface, electroneutrality, and mass balance. The model is straightforward to apply to a given set of experimental conditions as most model parameters are obtained from bulk properties and therefore easy to estimate or are directly measurable. The model provides a detailed understanding of the importance of surface charge on adsorption and in particular of how changes in surface charge, concentration, and surface area may affect adsorption behavior. The model is successfully used to explain the experimental adsorption behavior of the two model proteins lysozyme and α-lactalbumin. It is demonstrated that it is possible to predict the pH and surface charge dependent adsorption behavior from experimental or theoretical estimates of a preferred orientation of a protein at a solid charged interface.

Charge-exchange plasma environment for an ion drive spacecraft. [a model for describing mercury ion engines and its effect on spacecraft subsystems

NASA Technical Reports Server (NTRS)

Kaufman, H. R.; Carruth, M. R., Jr.

1979-01-01

The charge exchange plasma environment around a spacecraft that uses mercury ion thrusters for propulsion is described. The interactions between the plasma environment and the spacecraft are determined and a model which describes the propagation of the mercury charge exchange plasma is discussed. The model is extended to describe the flow of the molybdenum component of the charge exchange plasma. The uncertainties in the models for various conditions are discussed and current drain to the solar array, charge exchange plasma material deposition, and the effects of space plasma on the charge exchange plasma propagation are addressed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Yongxi

We propose an integrated modeling framework to optimally locate wireless charging facilities along a highway corridor to provide sufficient in-motion charging. The integrated model consists of a master, Infrastructure Planning Model that determines best locations with integrated two sub-models that explicitly capture energy consumption and charging and the interactions between electric vehicle and wireless charging technologies, geometrics of highway corridors, speed, and auxiliary system. The model is implemented in an illustrative case study of a highway corridor of Interstate 5 in Oregon. We found that the cost of establishing the charging lane is sensitive and increases with the speed tomore » achieve. Through sensitivity analyses, we gain better understanding on the extent of impacts of geometric characteristics of highways and battery capacity on the charging lane design.« less

Effects of image charges, interfacial charge discreteness, and surface roughness on the zeta potential of spherical electric double layers.

PubMed

Gan, Zecheng; Xing, Xiangjun; Xu, Zhenli

2012-07-21

We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layer structures in electrolyte solutions with divalent counterions in the setting of the primitive model. By using Monte Carlo simulations and the image charge method, the zeta potential profile and the integrated charge distribution function are computed for varying surface charge strengths and salt concentrations. Systematic comparisons were carried out between three distinct models for interfacial charges: (1) SURF1 with uniform surface charges, (2) SURF2 with discrete point charges on the interface, and (3) SURF3 with discrete interfacial charges and finite excluded volume. By comparing the integrated charge distribution function and the zeta potential profile, we argue that the potential at the distance of one ion diameter from the macroion surface is a suitable location to define the zeta potential. In SURF2 model, we find that image charge effects strongly enhance charge inversion for monovalent interfacial charges, and strongly suppress charge inversion for multivalent interfacial charges. For SURF3, the image charge effect becomes much smaller. Finally, with image charges in action, we find that excluded volumes (in SURF3) suppress charge inversion for monovalent interfacial charges and enhance charge inversion for multivalent interfacial charges. Overall, our results demonstrate that all these aspects, i.e., image charges, interfacial charge discreteness, their excluding volumes, have significant impacts on zeta potentials of electric double layers.

Description of bipolar charge transport in polyethylene using a fluid model with a constant mobility: model prediction

NASA Astrophysics Data System (ADS)

LeRoy, S.; Segur, P.; Teyssedre, G.; Laurent, C.

2004-01-01

We present a conduction model aimed at describing bipolar transport and space charge phenomena in low density polyethylene under dc stress. In the first part we recall the basic requirements for the description of charge transport and charge storage in disordered media with emphasis on the case of polyethylene. A quick review of available conduction models is presented and our approach is compared with these models. Then, the bases of the model are described and related assumptions are discussed. Finally, results on external current, trapped and free space charge distributions, field distribution and recombination rate are presented and discussed, considering a constant dc voltage, a step-increase of the voltage, and a polarization-depolarization protocol for the applied voltage. It is shown that the model is able to describe the general features reported for external current, electroluminescence and charge distribution in polyethylene.

A kinetic Monte Carlo model with improved charge injection model for the photocurrent characteristics of organic solar cells

NASA Astrophysics Data System (ADS)

Kipp, Dylan; Ganesan, Venkat

2013-06-01

We develop a kinetic Monte Carlo model for photocurrent generation in organic solar cells that demonstrates improved agreement with experimental illuminated and dark current-voltage curves. In our model, we introduce a charge injection rate prefactor to correct for the electrode grid-size and electrode charge density biases apparent in the coarse-grained approximation of the electrode as a grid of single occupancy, charge-injecting reservoirs. We use the charge injection rate prefactor to control the portion of dark current attributed to each of four kinds of charge injection. By shifting the dark current between electrode-polymer pairs, we align the injection timescales and expand the applicability of the method to accommodate ohmic energy barriers. We consider the device characteristics of the ITO/PEDOT/PSS:PPDI:PBTT:Al system and demonstrate the manner in which our model captures the device charge densities unique to systems with small injection energy barriers. To elucidate the defining characteristics of our model, we first demonstrate the manner in which charge accumulation and band bending affect the shape and placement of the various current-voltage regimes. We then discuss the influence of various model parameters upon the current-voltage characteristics.

General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors.

PubMed

Tsareva, Daria A; Osolodkin, Dmitry I; Shulga, Dmitry A; Oliferenko, Alexander A; Pisarev, Sergey A; Palyulin, Vladimir A; Zefirov, Nikolay S

2011-03-14

Two fast empirical charge models, Kirchhoff Charge Model (KCM) and Dynamic Electronegativity Relaxation (DENR), had been developed in our laboratory previously for widespread use in drug design research. Both models are based on the electronegativity relaxation principle (Adv. Quantum Chem. 2006, 51, 139-156) and parameterized against ab initio dipole/quadrupole moments and molecular electrostatic potentials, respectively. As 3D QSAR studies comprise one of the most important fields of applied molecular modeling, they naturally have become the first topic to test our charges and thus, indirectly, the assumptions laid down to the charge model theories in a case study. Here these charge models are used in CoMFA and CoMSIA methods and tested on five glycogen synthase kinase 3 (GSK-3) inhibitor datasets, relevant to our current studies, and one steroid dataset. For comparison, eight other different charge models, ab initio through semiempirical and empirical, were tested on the same datasets. The complex analysis including correlation and cross-validation, charges robustness and predictability, as well as visual interpretability of 3D contour maps generated was carried out. As a result, our new electronegativity relaxation-based models both have shown stable results, which in conjunction with other benefits discussed render them suitable for building reliable 3D QSAR models. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A method to estimate statistical errors of properties derived from charge-density modelling

PubMed Central

Lecomte, Claude

2018-01-01

Estimating uncertainties of property values derived from a charge-density model is not straightforward. A methodology, based on calculation of sample standard deviations (SSD) of properties using randomly deviating charge-density models, is proposed with the MoPro software. The parameter shifts applied in the deviating models are generated in order to respect the variance–covariance matrix issued from the least-squares refinement. This ‘SSD methodology’ procedure can be applied to estimate uncertainties of any property related to a charge-density model obtained by least-squares fitting. This includes topological properties such as critical point coordinates, electron density, Laplacian and ellipticity at critical points and charges integrated over atomic basins. Errors on electrostatic potentials and interaction energies are also available now through this procedure. The method is exemplified with the charge density of compound (E)-5-phenylpent-1-enylboronic acid, refined at 0.45 Å resolution. The procedure is implemented in the freely available MoPro program dedicated to charge-density refinement and modelling. PMID:29724964

Applying simulation model to uniform field space charge distribution measurements by the PEA method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Y.; Salama, M.M.A.

1996-12-31

Signals measured under uniform fields by the Pulsed Electroacoustic (PEA) method have been processed by the deconvolution procedure to obtain space charge distributions since 1988. To simplify data processing, a direct method has been proposed recently in which the deconvolution is eliminated. However, the surface charge cannot be represented well by the method because the surface charge has a bandwidth being from zero to infinity. The bandwidth of the charge distribution must be much narrower than the bandwidths of the PEA system transfer function in order to apply the direct method properly. When surface charges can not be distinguished frommore » space charge distributions, the accuracy and the resolution of the obtained space charge distributions decrease. To overcome this difficulty a simulation model is therefore proposed. This paper shows their attempts to apply the simulation model to obtain space charge distributions under plane-plane electrode configurations. Due to the page limitation for the paper, the charge distribution originated by the simulation model is compared to that obtained by the direct method with a set of simulated signals.« less

Do diabetes group visits lead to lower medical care charges?

PubMed

Clancy, Dawn E; Dismuke, Clara E; Magruder, Kathryn Marley; Simpson, Kit N; Bradford, David

2008-01-01

To evaluate whether attending diabetes group visits (GVs) leads to lower medical care charges for inadequately insured patients with type 2 diabetes mellitus (DM). Randomized controlled clinical trial. Data were abstracted from financial records for 186 patients with uncontrolled type 2 DM randomized to receive care in GVs or usual care for 12 months. Mann-Whitney tests for differences of means for outpatient visits (primary and specialty care), emergency department (ED) visits, and inpatient stays were performed. Separate charge models were developed for primary and specialty outpatient visits. Because GV adherence is potentially dependent on unobserved patient characteristics, treatment effect models of outpatient charges and specialty care visits were estimated using maximum likelihood methods. Mann-Whitney test results indicated that GV patients had reduced ED and total charges but more outpatient charges than usual care patients. Ordinary least squares estimations confirmed that GVs increased outpatient visit charges; however, controlling for endogeneity by estimating a treatment effect model of outpatient visit charges showed that GVs statistically significantly reduced outpatient charges (P <.001). Estimation of a separate treatment effect model of specialty care visits confirmed that GV effects on outpatient visit charges occurred via a reduction in specialty care visits. After controlling for endogeneity via estimation of a treatment effect model, GVs statistically significantly reduced outpatient visit charges. Estimation of a separate treatment effect model of specialty care visits indicated that GVs likely substitute for more expensive specialty care visits.

Study on Impact of Electric Vehicles Charging Models on Power Load

NASA Astrophysics Data System (ADS)

Cheng, Chen; Hui-mei, Yuan

2017-05-01

With the rapid increase in the number of electric vehicles, which will lead the power load on grid increased and have an adversely affect. This paper gives a detailed analysis of the following factors, such as scale of the electric cars, charging mode, initial charging time, initial state of charge, charging power and other factors. Monte Carlo simulation method is used to compare the two charging modes, which are conventional charging and fast charging, and MATLAB is used to model and simulate the electric vehicle charging load. The results show that compared with the conventional charging mode, fast charging mode can meet the requirements of fast charging, but also bring great load to the distribution network which will affect the reliability of power grid.

Observability of Same-Charge Lepton Topologies in Fully Leptonic Top Quark Pair Events in CMS

NASA Astrophysics Data System (ADS)

Lowette, S.

2007-02-01

At the Large Hadron Collider dileptonic tbar t({+jets}) events can be selected with a relatively high signal-to-noise ratio and efficiency, with background events produced via Standard Model diagrams. Within the clean sample of these events, both isolated leptons have an opposite electric charge. In several models beyond the Standard Model tt/ bar t bar t(+{jets}) topologies are predicted, kinematically similar to the Standard Model tbar t({+jets}) signature, where both leptons have an equal electric charge. Such a signal of new physics can be diluted by the mis-identification of the leptons or their electric charge in Standard Model tbar t({+jets}) events. The observability of an excess of same-charge dilepton signals above the mis-reconstruction of the Standard Model background is presented, assuming the same topology. With an integrated luminosity of 30 fb-1, a same-charge dilepton signature of pp to tt/ bar t bar t events with a cross section larger than 1.2 pb is visible in the measurement of the ratio between same-charge and opposite-charge lepton pair events [J. D'Hondt, S. Lowette, G. Hammad, J. Heyninck, P. Van Mulders, ``Observability of same-charge lepton topology in dileptonic events t bar t'', CERN-CMS-NOTE-2006-065.

A Novel Methodology for Charging Station Deployment

NASA Astrophysics Data System (ADS)

Sun, Zhonghao; Zhao, Yunwei; He, Yueying; Li, Mingzhe

2018-02-01

Lack of charging stations has been a main obstacle to the promotion of electric vehicles. This paper studies deploying charging stations in traffic networks considering grid constraints to balance the charging demand and grid stability. First, we propose a statistical model for charging demand. Then we combine the charging demand model with power grid constraints and give the formulation of the charging station deployment problem. Finally, we propose a theoretical solution for the problem by transforming it to a Markov Decision Process.

Simulation of the charge migration in DNA under irradiation with heavy ions.

PubMed

Belov, Oleg V; Boyda, Denis L; Plante, Ianik; Shirmovsky, Sergey Eh

2015-01-01

A computer model to simulate the processes of charge injection and migration through DNA after irradiation by a heavy charged particle was developed. The most probable sites of charge injection were obtained by merging spatial models of short DNA sequence and a single 1 GeV/u iron particle track simulated by the code RITRACKS (Relativistic Ion Tracks). Charge migration was simulated by using a quantum-classical nonlinear model of the DNA-charge system. It was found that charge migration depends on the environmental conditions. The oxidative damage in DNA occurring during hole migration was simulated concurrently, which allowed the determination of probable locations of radiation-induced DNA lesions.

Charge transport model in nanodielectric composites based on quantum tunneling mechanism and dual-level traps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Guochang; Chen, George, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn; School of Electronic and Computer Science, University of Southampton, Southampton SO17 1BJ

Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loadingmore » concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.« less

Quantum crystallographic charge density of urea

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Modeling Charge Collection in Detector Arrays

NASA Technical Reports Server (NTRS)

Hardage, Donna (Technical Monitor); Pickel, J. C.

2003-01-01

A detector array charge collection model has been developed for use as an engineering tool to aid in the design of optical sensor missions for operation in the space radiation environment. This model is an enhancement of the prototype array charge collection model that was developed for the Next Generation Space Telescope (NGST) program. The primary enhancements were accounting for drift-assisted diffusion by Monte Carlo modeling techniques and implementing the modeling approaches in a windows-based code. The modeling is concerned with integrated charge collection within discrete pixels in the focal plane array (FPA), with high fidelity spatial resolution. It is applicable to all detector geometries including monolithc charge coupled devices (CCDs), Active Pixel Sensors (APS) and hybrid FPA geometries based on a detector array bump-bonded to a readout integrated circuit (ROIC).

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1992-01-01

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

An Analytical Model of Tribocharging in Regolith

NASA Astrophysics Data System (ADS)

Carter, D. P.; Hartzell, C. M.

2015-12-01

Nongravitational forces, including electrostatic forces and cohesion, can drive the behavior of regolith in low gravity environments such as the Moon and asteroids. Regolith is the 'skin' of solid planetary bodies: it is the outer coating that is observed by orbiters and the first material contacted by landers. Triboelectric charging, the phenomenon by which electrical charge accumulates during the collision or rubbing of two surfaces, has been found to occur in initially electrically neutral granular mixtures. Although charge transfer is often attributed to chemical differences between the different materials, charge separation has also been found to occur in mixtures containing grains of a single material, but with a variety of grain sizes. In such cases, the charge always separates according to grain size; typically the smaller grains acquire a more negative charge than the larger grains. Triboelectric charging may occur in a variety of planetary phenomena (including mass wasting and dust storms) as well as during spacecraft-surface interactions (including sample collection and wheel motion). Interactions between charged grains or with the solar wind plasma could produce regolith motion. However, a validated, predictive model of triboelectric charging between dielectric grains has not yet been developed. A model for such size-dependent charge separation will be presented, demonstrating how random collisions between initially electrically neutral grains lead to net migration of electrons toward the smaller grains. The model is applicable to a wide range of single-material granular mixtures, including those with unusual or wildly varying size distributions, and suggests a possible mechanism for the reversal of the usual size-dependent charge polarity described above. This is a significant improvement over existing charge exchange models, which are restricted to two discrete grains sizes and provide severely limited estimates for charge magnitude. We will also discuss the design of an experiment planned to test the charging estimates provided by the model presented and the potential implications for our understanding of regolith behavior.

Abelian F-theory models with charge-3 and charge-4 matter

NASA Astrophysics Data System (ADS)

Raghuram, Nikhil

2018-05-01

This paper analyzes U(1) F-theory models admitting matter with charges q = 3 and 4. First, we systematically derive a q = 3 construction that generalizes the previous q = 3 examples. We argue that U(1) symmetries can be tuned through a procedure reminiscent of the SU( N ) and Sp( N ) tuning process. For models with q = 3 matter, the components of the generating section vanish to orders higher than 1 at the charge-3 matter loci. As a result, the Weierstrass models can contain non-UFD structure and thereby deviate from the standard Morrison-Park form. Techniques used to tune SU( N ) models on singular divisors allow us to determine the non-UFD structures and derive the q = 3 tuning from scratch. We also obtain a class of a q=4 models by deforming a prior U(1) × U(1) construction. To the author's knowledge, this is the first published F-theory example with charge-4 matter. Finally, we discuss some conjectures regarding models with charges larger than 4.

Mechanism of the free charge carrier generation in the dielectric breakdown

NASA Astrophysics Data System (ADS)

Rahim, N. A. A.; Ranom, R.; Zainuddin, H.

2017-12-01

Many studies have been conducted to investigate the effect of environmental, mechanical and electrical stresses on insulator. However, studies on physical process of discharge phenomenon, leading to the breakdown of the insulator surface are lacking and difficult to comprehend. Therefore, this paper analysed charge carrier generation mechanism that can cause free charge carrier generation, leading toward surface discharge development. Besides, this paper developed a model of surface discharge based on the charge generation mechanism on the outdoor insulator. Nernst’s Planck theory was used in order to model the behaviour of the charge carriers while Poisson’s equation was used to determine the distribution of electric field on insulator surface. In the modelling of surface discharge on the outdoor insulator, electric field dependent molecular ionization was used as the charge generation mechanism. A mathematical model of the surface discharge was solved using method of line technique (MOL). The result from the mathematical model showed that the behaviour of net space charge density was correlated with the electric field distribution.

Modeling of plug-in electric vehicle travel patterns and charging load based on trip chain generation

NASA Astrophysics Data System (ADS)

Wang, Dai; Gao, Junyu; Li, Pan; Wang, Bin; Zhang, Cong; Saxena, Samveg

2017-08-01

Modeling PEV travel and charging behavior is the key to estimate the charging demand and further explore the potential of providing grid services. This paper presents a stochastic simulation methodology to generate itineraries and charging load profiles for a population of PEVs based on real-world vehicle driving data. In order to describe the sequence of daily travel activities, we use the trip chain model which contains the detailed information of each trip, namely start time, end time, trip distance, start location and end location. A trip chain generation method is developed based on the Naive Bayes model to generate a large number of trips which are temporally and spatially coupled. We apply the proposed methodology to investigate the multi-location charging loads in three different scenarios. Simulation results show that home charging can meet the energy demand of the majority of PEVs in an average condition. In addition, we calculate the lower bound of charging load peak on the premise of lowest charging cost. The results are instructive for the design and construction of charging facilities to avoid excessive infrastructure.

Discrete space charge affected field emission: Flat and hemisphere emitters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, Kevin L., E-mail: kevin.jensen@nrl.navy.mil; Shiffler, Donald A.; Tang, Wilkin

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. Surfacemore » 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.« less

Surface charge accumulation of particles containing radionuclides in open air

DOE PAGES

Kim, Yong-ha; Yiacoumi, Sotira; Tsouris, Costas

2015-05-01

Radioactivity can induce charge accumulation on radioactive particles. But, electrostatic interactions caused by radioactivity are typically neglected in transport modeling of radioactive plumes because it is assumed that ionizing radiation leads to charge neutralization. The assumption that electrostatic interactions caused by radioactivity are negligible is evaluated here by examining charge accumulation and neutralization on particles containing radionuclides in open air. Moreover, a charge-balance model is employed to predict charge accumulation on radioactive particles. It is shown that particles containing short-lived radionuclides can be charged with multiple elementary charges through radioactive decay. The presence of radioactive particles can significantly modify themore » particle charge distribution in open air and yield an asymmetric bimodal charge distribution, suggesting that strong electrostatic particle interactions may occur during short- and long-range transport of radioactive particles. Possible effects of transported radioactive particles on electrical properties of the local atmosphere are reported. Our study offers insight into transport characteristics of airborne radionuclides. Results are useful in atmospheric transport modeling of radioactive plumes.« less

Simulation of charge breeding of rubidium using Monte Carlo charge breeding code and generalized ECRIS model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, L.; Cluggish, B.; Kim, J. S.

2010-02-15

A Monte Carlo charge breeding code (MCBC) is being developed by FAR-TECH, Inc. to model the capture and charge breeding of 1+ ion beam in an electron cyclotron resonance ion source (ECRIS) device. The ECRIS plasma is simulated using the generalized ECRIS model which has two choices of boundary settings, free boundary condition and Bohm condition. The charge state distribution of the extracted beam ions is calculated by solving the steady state ion continuity equations where the profiles of the captured ions are used as source terms. MCBC simulations of the charge breeding of Rb+ showed good agreement with recentmore » charge breeding experiments at Argonne National Laboratory (ANL). MCBC correctly predicted the peak of highly charged ion state outputs under free boundary condition and similar charge state distribution width but a lower peak charge state under the Bohm condition. The comparisons between the simulation results and ANL experimental measurements are presented and discussed.« less

Computer Modeling of Electrostatic Aggregation of Granular Materials in Planetary and Astrophysical Settings

NASA Technical Reports Server (NTRS)

Marshall, J.; Sauke, T.

1999-01-01

Electrostatic forces strongly influence the behavior of granular materials in both dispersed (cloud) systems and semi-packed systems. These forces can cause aggregation or dispersion of particles and are important in a variety of astrophysical and planetary settings. There are also many industrial and commercial settings where granular matter and electrostatics become partners for both good and bad. This partnership is important for human exploration on Mars where dust adheres to suits, machines, and habitats. Long-range Coulombic (electrostatic) forces, as opposed to contact-induced dipoles and van der Waals attractions, are generally regarded as resulting from net charge. We have proposed that in addition to net charge interactions, randomly distributed charge carriers on grains will result in a dipole moment regardless of any net charge. If grains are unconfined, or fluidized, they will rotate so that the dipole always induces attraction between grains. Aggregates are readily formed, and Coulombic polarity resulting from the dipole produces end-to-end stacking of grains to form filamentary aggregates. This has been demonstrated in USML experiments on Space Shuttle where microgravity facilitated the unmasking of static forces. It has also been demonstrated in a computer model using grains with charge carriers of both sign. Model results very closely resembled micro-g results with actual sand grains. Further computer modeling of the aggregation process has been conducted to improve our understanding of the aggregation process, and to provide a predictive tool for microgravity experiments slated for Space Station. These experiments will attempt to prove the dipole concept as outlined above. We have considerably enhanced the original computer model: refinements to the algorithm have improved the fidelity of grain behavior during grain contact, special attention has been paid to simulation time steps to enable establishment of a meaningful, quantitative time axis, and calibration of rounding accuracies have been conducted to test cumulative numerical influences in the model. The model has been run for larger grain populations, variable initial cloud densities, and we have introduced random net charging to individual grains, as well as a net charge to the cloud as a whole. The model uses 3 positive and 3 negative charges randomly distributed on each grain, with up to 160 grains contained within various size "boxes" that define the initial number densities in the clouds. Each charge represents localized charged region on a grain, but does not necessarily imply single quantized charge carriers. The Coulomb equations are then allowed to interact for each monopole: dipoles and any higher order charge coupling is a natural product of these "free" interactions over which the modeler exerts no influence. The charges are placed on surfaces of grains at random locations. A series of runs was conducted for neutral grains that had a perfect balance of negative and positive char carriers. Runs were also conducted with grains having additional fractional charges ranging between 0 and 1. By adding fractional charges of one sign, the model created grain populations in which all grains had excess charges the same sign, giving the cloud an overall net charge. This simulates clouds subjected to ionizing radiation (e. protoplanetary debris disk around a protosun), or any other process of charge biasing in a grain population (e.g., volcanic plumes). In another run series, random fractional charges of either sign were added to the grains so th some grains had a slight net positive charge while others had a slight net negative charge. This simulates triboelectrically-charged grain populations in which acquisition of an electron by one surface is at the expense creating a hole elsewhere. This dual sign charging was applied in two ways: in one case the cloud remained neutral by ensuring that all grain excess charges added to zero; in the other case, the cloud was permitted slight net char by not imposing a charge-balance condition. Additional information is contained in the original.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

DOE PAGES

Qiang, Ji

2017-01-23

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qiang, Ji

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Surface potential based modeling of charge, current, and capacitances in DGTFET including mobile channel charge and ambipolar behaviour

NASA Astrophysics Data System (ADS)

Jain, Prateek; Yadav, Chandan; Agarwal, Amit; Chauhan, Yogesh Singh

2017-08-01

We present a surface potential based analytical model for double gate tunnel field effect transistor (DGTFET) for the current, terminal charges, and terminal capacitances. The model accounts for the effect of the mobile charge in the channel and captures the device physics in depletion as well as in the strong inversion regime. The narrowing of the tunnel barrier in the presence of mobile charges in the channel is incorporated via modeling of the inverse decay length, which is constant under channel depletion condition and bias dependent under inversion condition. To capture the ambipolar current behavior in the model, tunneling at the drain junction is also included. The proposed model is validated against TCAD simulation data and it shows close match with the simulation data.

An Ab Initio Exciton Model Including Charge-Transfer Excited States

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Xin; Parrish, Robert M.; Liu, Fang

Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited statesmore » and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.« less

An Ab Initio Exciton Model Including Charge-Transfer Excited States

DOE PAGES

Li, Xin; Parrish, Robert M.; Liu, Fang; ...

2017-06-15

Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited statesmore » and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.« less

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

PubMed

Li, Xin; Parrish, Robert M; Liu, Fang; Kokkila Schumacher, Sara I L; Martínez, Todd J

2017-08-08

The Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states [ Acc. Chem. Res. 2014 , 47 , 2857 - 2866 ]. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited states and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.

Self-charging of identical grains in the absence of an external field.

PubMed

Yoshimatsu, R; Araújo, N A M; Wurm, G; Herrmann, H J; Shinbrot, T

2017-01-06

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study.

Self-charging of identical grains in the absence of an external field

NASA Astrophysics Data System (ADS)

Yoshimatsu, R.; Araújo, N. A. M.; Wurm, G.; Herrmann, H. J.; Shinbrot, T.

2017-01-01

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study.

Something from nothing: self-charging of identical grains

NASA Astrophysics Data System (ADS)

Shinbrot, Troy; Yoshimatsu, Ryuta; Nuno Araujo, Nuno; Wurm, Gerhard; Herrmann, Hans

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study. I acknowledge support from NSF/DMR, award 1404792.

Self-charging of identical grains in the absence of an external field

PubMed Central

Yoshimatsu, R.; Araújo, N. A. M.; Wurm, G.; Herrmann, H. J.; Shinbrot, T.

2017-01-01

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study. PMID:28059124

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

1993-01-01

The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

Status of the charged Higgs boson in two Higgs doublet models

NASA Astrophysics Data System (ADS)

Arbey, A.; Mahmoudi, F.; Stål, O.; Stefaniak, T.

2018-03-01

The existence of charged Higgs boson(s) is inevitable in models with two (or more) Higgs doublets. Hence, their discovery would constitute unambiguous evidence for new physics beyond the Standard Model (SM). Taking into account all relevant results from direct charged and neutral Higgs boson searches at LEP and the LHC, as well as the most recent constraints from flavour physics, we present a detailed analysis of the current phenomenological status of the charged Higgs sector in a variety of well-motivated two Higgs doublet models (2HDMs). We find that charged Higgs bosons as light as 75 GeV can still be compatible with the combined data, although this implies severely suppressed charged Higgs couplings to all fermions. In more popular models, e.g. the 2HDM of Type II, we find that flavour physics observables impose a combined lower limit on the charged Higgs mass of M_{H^± } ≳ 600 GeV - independent of tan β - which increases to M_{H^± } ≳ 650 GeV for tan β < 1. We furthermore find that in certain scenarios, the signature of a charged Higgs boson decaying into a lighter neutral Higgs boson and a W boson provides a promising experimental avenue that would greatly complement the existing LHC search programme for charged Higgs boson(s).

Steady-State Ion Beam Modeling with MICHELLE

NASA Astrophysics Data System (ADS)

Petillo, John

2003-10-01

There is a need to efficiently model ion beam physics for ion implantation, chemical vapor deposition, and ion thrusters. Common to all is the need for three-dimensional (3D) simulation of volumetric ion sources, ion acceleration, and optics, with the ability to model charge exchange of the ion beam with a background neutral gas. The two pieces of physics stand out as significant are the modeling of the volumetric source and charge exchange. In the MICHELLE code, the method for modeling the plasma sheath in ion sources assumes that the electron distribution function is a Maxwellian function of electrostatic potential over electron temperature. Charge exchange is the process by which a neutral background gas with a "fast" charged particle streaming through exchanges its electron with the charged particle. An efficient method for capturing this is essential, and the model presented is based on semi-empirical collision cross section functions. This appears to be the first steady-state 3D algorithm of its type to contain multiple generations of charge exchange, work with multiple species and multiple charge state beam/source particles simultaneously, take into account the self-consistent space charge effects, and track the subsequent fast neutral particles. The solution used by MICHELLE is to combine finite element analysis with particle-in-cell (PIC) methods. The basic physics model is based on the equilibrium steady-state application of the electrostatic particle-in-cell (PIC) approximation employing a conformal computational mesh. The foundation stems from the same basic model introduced in codes such as EGUN. Here, Poisson's equation is used to self-consistently include the effects of space charge on the fields, and the relativistic Lorentz equation is used to integrate the particle trajectories through those fields. The presentation will consider the complexity of modeling ion thrusters.

Modeling of spacecraft charging

NASA Technical Reports Server (NTRS)

Whipple, E. C., Jr.

1977-01-01

Three types of modeling of spacecraft charging are discussed: statistical models, parametric models, and physical models. Local time dependence of circuit upset for DoD and communication satellites, and electron current to a sphere with an assumed Debye potential distribution are presented. Four regions were involved in spacecraft charging: (1) undisturbed plasma, (2) plasma sheath region, (3) spacecraft surface, and (4) spacecraft equivalent circuit.

2D/3D image charge for modeling field emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, Kevin L.; Shiffler, Donald A.; Harris, John R.

Analytic image charge approximations exist for planar and spherical metal surfaces but approximations for more complex geometries, such as the conical and wirelike structures characteristic of field emitters, are lacking. Such models are the basis for the evaluation of Schottky lowering factors in equations for current density. The development of a multidimensional image charge approximation, useful for a general thermal-field emission equation used in space charge studies, is given and based on an analytical model using a prolate spheroidal geometry. A description of how the model may be adapted to be used with a line charge model appropriate for carbonmore » nanotube and carbon fiber field emitters is discussed. [http://dx.doi.org/10.1116/1.4968007]« less

2D/3D image charge for modeling field emission

DOE PAGES

Jensen, Kevin L.; Shiffler, Donald A.; Harris, John R.; ...

2017-03-01

Analytic image charge approximations exist for planar and spherical metal surfaces but approximations for more complex geometries, such as the conical and wirelike structures characteristic of field emitters, are lacking. Such models are the basis for the evaluation of Schottky lowering factors in equations for current density. The development of a multidimensional image charge approximation, useful for a general thermal-field emission equation used in space charge studies, is given and based on an analytical model using a prolate spheroidal geometry. A description of how the model may be adapted to be used with a line charge model appropriate for carbonmore » nanotube and carbon fiber field emitters is discussed. [http://dx.doi.org/10.1116/1.4968007]« less

Charging and Transport Dynamics of a Flow-Through Electrode Capacitive Deionization System.

PubMed

Qu, Yatian; Campbell, Patrick G; Hemmatifar, Ali; Knipe, Jennifer M; Loeb, Colin K; Reidy, John J; Hubert, Mckenzie A; Stadermann, Michael; Santiago, Juan G

2018-01-11

We present a study of the interplay among electric charging rate, capacitance, salt removal, and mass transport in "flow-through electrode" capacitive deionization (CDI) systems. We develop two models describing coupled transport and electro-adsorption/desorption which capture salt removal dynamics. The first model is a simplified, unsteady zero-dimensional volume-averaged model which identifies dimensionless parameters and figures of merits associated with cell performance. The second model is a higher fidelity area-averaged model which captures both spatial and temporal responses of charging. We further conducted an experimental study of these dynamics and considered two salt transport regimes: (1) advection-limited regime and (2) dispersion-limited regime. We use these data to validate models. The study shows that, in the advection-limited regime, differential charge efficiency determines the salt adsorption at the early stage of the deionization process. Subsequently, charging transitions to a quasi-steady state where salt removal rate is proportional to applied current scaled by the inlet flow rate. In the dispersion-dominated regime, differential charge efficiency, cell volume, and diffusion rates govern adsorption dynamics and flow rate has little effect. In both regimes, the interplay among mass transport rate, differential charge efficiency, cell capacitance, and (electric) charging current governs salt removal in flow-through electrode CDI.

Energy consumption analysis of constant voltage and constant current operations in capacitive deionization

DOE PAGES

Qu, Yatian; Campbell, Patrick G.; Gu, Lei; ...

2016-09-21

Here we report our studies to compare energy consumption of a CDI cell in constant voltage (CV) and constant current (CC) operations, with a focus on understanding the underlying physics of consumption patterns. The comparison is conducted under conditions that the CV and CC operations result in the same amounts of input charge and within identical charging phase durations. We present two electrical circuit models to simulate energy consumption in charging phase: one is a simple RC circuit model, and the other a transmission line circuit model. We built and tested a CDI cell to validate the transmission line model,more » and performed a series of experiments to compare CV versus CC operation under the condition of equal applied charge and charging duration. The experiments show that CC mode consumes energy at 33.8 kJ per mole of ions removed, which is only 28% of CV mode energy consumption (120.6 kJ/mol), but achieves similar level of salt removals. Lastly, together, the models and experiment support our major conclusion that CC is more energy efficient than CV for equal charge and charging duration. The models also suggest that the lower energy consumption of CC in charging is due to its lower resistive dissipation.« less

Energy consumption analysis of constant voltage and constant current operations in capacitive deionization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qu, Yatian; Campbell, Patrick G.; Gu, Lei

Here we report our studies to compare energy consumption of a CDI cell in constant voltage (CV) and constant current (CC) operations, with a focus on understanding the underlying physics of consumption patterns. The comparison is conducted under conditions that the CV and CC operations result in the same amounts of input charge and within identical charging phase durations. We present two electrical circuit models to simulate energy consumption in charging phase: one is a simple RC circuit model, and the other a transmission line circuit model. We built and tested a CDI cell to validate the transmission line model,more » and performed a series of experiments to compare CV versus CC operation under the condition of equal applied charge and charging duration. The experiments show that CC mode consumes energy at 33.8 kJ per mole of ions removed, which is only 28% of CV mode energy consumption (120.6 kJ/mol), but achieves similar level of salt removals. Lastly, together, the models and experiment support our major conclusion that CC is more energy efficient than CV for equal charge and charging duration. The models also suggest that the lower energy consumption of CC in charging is due to its lower resistive dissipation.« less

Numerical modelling of needle-grid electrodes for negative surface corona charging system

NASA Astrophysics Data System (ADS)

Zhuang, Y.; Chen, G.; Rotaru, M.

2011-08-01

Surface potential decay measurement is a simple and low cost tool to examine electrical properties of insulation materials. During the corona charging stage, a needle-grid electrodes system is often used to achieve uniform charge distribution on the surface of the sample. In this paper, a model using COMSOL Multiphysics has been developed to simulate the gas discharge. A well-known hydrodynamic drift-diffusion model was used. The model consists of a set of continuity equations accounting for the movement, generation and loss of charge carriers (electrons, positive and negative ions) coupled with Poisson's equation to take into account the effect of space and surface charges on the electric field. Four models with the grid electrode in different positions and several mesh sizes are compared with a model that only has the needle electrode. The results for impulse current and surface charge density on the sample clearly show the effect of the extra grid electrode with various positions.

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

PubMed Central

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2018-01-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 × 54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 < pH < 8 and Debye screening lengths from 6 to 20 Å. We select the interior dielectric value to model γB titration data. At pH 7.1 and Debye length 6.0 Å, on a given γB molecule the predicted top occupancy pattern is present nearly 20% of the time, and 90% of the time one or another of the first 100 patterns will be present. Many of these occupancy patterns differ in net charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective pK values alone and estimate the extents to which γB charge pattern distributions broaden at lower pH and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γB-γB interactions, consideration of numerous pairs of proton occupancy patterns will be needed. PMID:29346981

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin.

PubMed

Wahle, Christopher W; Martini, K Michael; Hollenbeck, Dawn M; Langner, Andreas; Ross, David S; Hamilton, John F; Thurston, George M

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γB) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

NASA Astrophysics Data System (ADS)

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B ) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 ×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γ B charge pairs. We model intrinsic p K values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of p K values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic p K values for isolated γ B molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.

PubMed

Silva, Arnaldo F; da Silva, João V; Haiduke, R L A; Bruns, Roy E

2011-11-17

Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge-charge flux-dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level. A root-mean-square error of 20.0 km mol(-1) has been found compared to an experimental error estimate of 14.4 and 21.1 km mol(-1) for MP2/6-311++G(3d,3p) results. The errors in the QCISD polar tensor elements and mean dipole moment derivatives are 0.059 e when compared with the experimental values. Both theoretical levels provide results showing that the dynamical charge and dipole fluxes provide significant contributions to the mean dipole moment derivatives and tend to be of opposite signs canceling one another. Although the experimental mean dipole moment derivative values suggest that all the fluorochloromethane molecules have electronic structures consistent with a simple electronegativity model with transferable atomic charges for their terminal atoms, the QTAIM/CCFDF models confirm this only for the fluoromethanes. Whereas the fluorine atom does not suffer a saturation effect in its capacity to drain electronic charge from carbon atoms that are attached to other fluorine and chlorine atoms, the zero flux electronic charge of the chlorine atom depends on the number and kind of the other substituent atoms. Both the QTAIM carbon charges (r = 0.990) and mean dipole moment derivatives (r = 0.996) are found to obey Siegbahn's potential model for carbon 1s electron ionization energies at the QCISD/cc-pVTZ level. The latter is a consequence of the carbon mean derivatives obeying the electronegativity model and not necessarily to their similarities with atomic charges. Atomic dipole contributions to the neighboring atom electrostatic potentials of the fluorochloromethanes are found to be of comparable size to the atomic charge contributions and increase the accuracy of Siegbahn's model for the QTAIM charge model results. Substitution effects of the hydrogen, fluorine, and chlorine atoms on the charge and dipole flux QTAIM contributions are found to be additive for the mean dipole derivatives of the fluorochloromethanes.

A stochastic flow-capturing model to optimize the location of fast-charging stations with uncertain electric vehicle flows

DOE PAGES

Wu, Fei; Sioshansi, Ramteen

2017-05-04

Here, we develop a model to optimize the location of public fast charging stations for electric vehicles (EVs). A difficulty in planning the placement of charging stations is uncertainty in where EV charging demands appear. For this reason, we use a stochastic flow-capturing location model (SFCLM). A sample-average approximation method and an averaged two-replication procedure are used to solve the problem and estimate the solution quality. We demonstrate the use of the SFCLM using a Central-Ohio based case study. We find that most of the stations built are concentrated around the urban core of the region. As the number ofmore » stations built increases, some appear on the outskirts of the region to provide an extended charging network. We find that the sets of optimal charging station locations as a function of the number of stations built are approximately nested. We demonstrate the benefits of the charging-station network in terms of how many EVs are able to complete their daily trips by charging midday—six public charging stations allow at least 60% of EVs that would otherwise not be able to complete their daily tours without the stations to do so. We finally compare the SFCLM to a deterministic model, in which EV flows are set equal to their expected values. We show that if a limited number of charging stations are to be built, the SFCLM outperforms the deterministic model. As the number of stations to be built increases, the SFCLM and deterministic model select very similar station locations.« less

Battery-Charge-State Model

NASA Technical Reports Server (NTRS)

Vivian, H. C.

1985-01-01

Charge-state model for lead/acid batteries proposed as part of effort to make equivalent of fuel gage for battery-powered vehicles. Models based on equations that approximate observable characteristics of battery electrochemistry. Uses linear equations, easier to simulate on computer, and gives smooth transitions between charge, discharge, and recuperation.

Gravitational instantons as models for charged particle systems

NASA Astrophysics Data System (ADS)

Franchetti, Guido; Manton, Nicholas S.

2013-03-01

In this paper we propose ALF gravitational instantons of types A k and D k as models for charged particle systems. We calculate the charges of the two families. These are -( k + 1) for A k , which is proposed as a model for k + 1 electrons, and 2 - k for D k , which is proposed as a model for either a particle of charge +2 and k electrons or a proton and k - 1 electrons. Making use of preferred topological and metrical structures of the manifolds, namely metrically preferred representatives of middle dimension homology classes, we construct two different energy functionals which reproduce the Coulomb interaction energy for a system of charged particles.

A charging model for three-axis stabilized spacecraft

NASA Technical Reports Server (NTRS)

Massaro, M. J.; Green, T.; Ling, D.

1977-01-01

A charging model was developed for geosynchronous, three-axis stabilized spacecraft when under the influence of a geomagnetic substorm. The differential charging potentials between the thermally coated or blanketed outer surfaces and metallic structure of a spacecraft were determined when the spacecraft was immersed in a dense plasma cloud of energetic particles. The spacecraft-to-environment interaction was determined by representing the charged particle environment by equivalent current source forcing functions and by representing the spacecraft by its electrically equivalent circuit with respect to the plasma charging phenomenon. The charging model included a sun/earth/spacecraft orbit model that simulated the sum illumination conditions of the spacecraft outer surfaces throughout the orbital flight on a diurnal as well as a seasonal basis. Transient and steady-state numerical results for a three-axis stabilized spacecraft are presented.

Charge Transfer Inefficiency in Pinned Photodiode CMOS image sensors: Simple Montecarlo modeling and experimental measurement based on a pulsed storage-gate method

NASA Astrophysics Data System (ADS)

Pelamatti, Alice; Goiffon, Vincent; Chabane, Aziouz; Magnan, Pierre; Virmontois, Cédric; Saint-Pé, Olivier; de Boisanger, Michel Breart

2016-11-01

The charge transfer time represents the bottleneck in terms of temporal resolution in Pinned Photodiode (PPD) CMOS image sensors. This work focuses on the modeling and estimation of this key parameter. A simple numerical model of charge transfer in PPDs is presented. The model is based on a Montecarlo simulation and takes into account both charge diffusion in the PPD and the effect of potential obstacles along the charge transfer path. This work also presents a new experimental approach for the estimation of the charge transfer time, called pulsed Storage Gate (SG) method. This method, which allows reproduction of a ;worst-case; transfer condition, is based on dedicated SG pixel structures and is particularly suitable to compare transfer efficiency performances for different pixel geometries.

Surface charge accumulation of particles containing radionuclides in open air.

PubMed

Kim, Yong-Ha; Yiacoumi, Sotira; Tsouris, Costas

2015-05-01

Radioactivity can induce charge accumulation on radioactive particles. However, electrostatic interactions caused by radioactivity are typically neglected in transport modeling of radioactive plumes because it is assumed that ionizing radiation leads to charge neutralization. The assumption that electrostatic interactions caused by radioactivity are negligible is evaluated here by examining charge accumulation and neutralization on particles containing radionuclides in open air. A charge-balance model is employed to predict charge accumulation on radioactive particles. It is shown that particles containing short-lived radionuclides can be charged with multiple elementary charges through radioactive decay. The presence of radioactive particles can significantly modify the particle charge distribution in open air and yield an asymmetric bimodal charge distribution, suggesting that strong electrostatic particle interactions may occur during short- and long-range transport of radioactive particles. Possible effects of transported radioactive particles on electrical properties of the local atmosphere are reported. The study offers insight into transport characteristics of airborne radionuclides. Results are useful in atmospheric transport modeling of radioactive plumes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Incidence and management of prolonged charge times in the Medtronic model 7219 implantable cardioverter defibrillator.

PubMed

Mann, D E; Gleason, S A; Kelly, P A; Easley, A R; Reiter, M J

2001-06-01

The Medtronic Jewel PCD model 7219, introduced in 1994, was the first downsized, pectoral implantable cardioverter defibrillator (ICD), and many of these units are approaching or have reached the elective replacement indicator (ERI). Unlike later Medtronic ICDs and most other ICDs, in which ERI is defined by battery voltage, the ERI in the model 7219 series is defined when either the capacitor charge time to full output is repeatedly> or =14.5 s or when battery voltage is< or =4.91 V. In this study we examined which of the two ERI criteria was met first in patients with this device model. We also assessed the effects of manual dumping and recharging and of increasing the automatic capacitor reformation frequency on prolonged charge times. In 16 patients with follow-up <2 years, 15 reached the charge time ERI before battery voltage ERI. Manual dumping and recharging led to spuriously low charge times due to residual charge at the start of recharging, and increasing the automatic capacitor reformation frequency to once a month did not decrease prolonged charge times. Because of persistently prolonged charge times, 15 patients had generator changes. None of these patients had reached battery voltage ERI (battery voltage at time of explantation 5.06+/-0.06 V). Thus in this early pectoral device, prolonged charge times occur commonly before battery voltage ERI is reached. Whether prolonged charge times will have an impact on device longevity in later model ICDs is unknown.

Computational Fluid Dynamics Modeling of the Operation of a Flame Ionization Sensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huckaby, E.D.; Chorpening, B.T.; Thornton, J.D.

The sensors and controls research group at the United States Department of Energy (DOE) National Energy Technology Laboratory (NETL) is continuing to develop the Combustion Control and Diagnostics Sensor (CCADS) for gas turbine applications. CCADS uses the electrical conduction of the charged species generated during the combustion process to detect combustion instabilities and monitor equivalence ratio. As part of this effort, combustion models are being developed which include the interaction between the electric field and the transport of charged species. The primary combustion process is computed using a flame wrinkling model (Weller et. al. 1998) which is a component ofmore » the OpenFOAM toolkit (Jasak et. al. 2004). A sub-model for the transport of charged species is attached to this model. The formulation of the charged-species model similar that applied by Penderson and Brown (1993) for the simulation of laminar flames. The sub-model consists of an additional flux due to the electric field (drift flux) added to the equations for the charged species concentrations and the solution the electric potential from the resolved charge density. The subgrid interactions between the electric field and charged species transport have been neglected. Using the above procedure, numerical simulations are performed and the results compared with several recent CCADS experiments.« less

Experimental validation of a numerical model predicting the charging characteristics of Teflon and Kapton under electron beam irradiation

NASA Technical Reports Server (NTRS)

Hazelton, R. C.; Yadlowsky, E. J.; Churchill, R. J.; Parker, L. W.; Sellers, B.

1981-01-01

The effect differential charging of spacecraft thermal control surfaces is assessed by studying the dynamics of the charging process. A program to experimentally validate a computer model of the charging process was established. Time resolved measurements of the surface potential were obtained for samples of Kapton and Teflon irradiated with a monoenergetic electron beam. Results indicate that the computer model and experimental measurements agree well and that for Teflon, secondary emission is the governing factor. Experimental data indicate that bulk conductivities play a significant role in the charging of Kapton.

Building better water models using the shape of the charge distribution of a water molecule

NASA Astrophysics Data System (ADS)

Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2017-11-01

The unique properties of liquid water apparently arise from more than just the tetrahedral bond angle between the nuclei of a water molecule since simple three-site models of water are poor at mimicking these properties in computer simulations. Four- and five-site models add partial charges on dummy sites and are better at modeling these properties, which suggests that the shape of charge distribution is important. Since a multipole expansion of the electrostatic potential describes a charge distribution in an orthogonal basis set that is exact in the limit of infinite order, multipoles may be an even better way to model the charge distribution. In particular, molecular multipoles up to the octupole centered on the oxygen appear to describe the electrostatic potential from electronic structure calculations better than four- and five-site models, and molecular multipole models give better agreement with the temperature and pressure dependence of many liquid state properties of water while retaining the computational efficiency of three-site models. Here, the influence of the shape of the molecular charge distribution on liquid state properties is examined by correlating multipoles of non-polarizable water models with their liquid state properties in computer simulations. This will aid in the development of accurate water models for classical simulations as well as in determining the accuracy needed in quantum mechanical/molecular mechanical studies and ab initio molecular dynamics simulations of water. More fundamentally, this will lead to a greater understanding of how the charge distribution of a water molecule leads to the unique properties of liquid water. In particular, these studies indicate that p-orbital charge out of the molecular plane is important.

The influence of the breakdown electric field in the configuration of lightning corona sheath on charge distribution in the channel

NASA Astrophysics Data System (ADS)

Ignjatovic, Milan; Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Djuric, Radivoje

2014-11-01

A model of corona sheath that surrounds the thin core of the lightning channel has been investigated by using a generalized traveling current source return stroke model. The lightning channel is modeled by a charged corona sheath that stretches around a highly conductive central core through which the main current flows. The channel core with the negatively charged outer channel sheath forms a strong electric field, with an overall radial orientation. The return stroke process is modeled as the negative leader charge in the corona sheath being discharged by the positive charge coming from the channel core. Expressions that describe how the corona sheath radius evolves during the return stroke are obtained from the corona sheath model, which predicts charge motion within the sheath. The corona sheath model, set forth by Maslowski and Rakov (2006), Tausanovic et al. (2010), Marjanovic and Cvetic (2009), Cvetic et al. (2011) and Cvetic et al. (2012), divides the sheath onto three zones: zone 1 (surrounding the channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (the outer zone, representing uncharged virgin air). In the present study, we have assumed a constant electric field inside zone 1, as suggested by experimental research of corona discharges in coaxial geometry conducted by Cooray (2000). The present investigation builds upon previous studies by Tausanovic et al. (2010) and Cvetic et al. (2012) in several ways. The value of the breakdown electric field has been varied for probing its effect on channel charge distribution prior and during the return stroke. With the aim of investigating initial space charge distribution along the channel, total electric field at the outer surface of the channel corona sheath, just before the return stroke, is calculated and compared for various return stroke models. A self-consistent algorithm is applied to the generalized traveling current source return stroke model, so that the boundary condition for total electric field is fulfilled. The new density of space charge and the new radius of channel corona envelope, immediately before the return stroke stage, are calculated. The obtained results indicate a strong dependence of channel charge distribution on the breakdown electric field value. Among the compared return stroke models, transmission-line-type models have exhibited a good agreement with the predictions of the Gauss' law regarding total breakdown electric field on the corona sheath's outer surface. The generalized lightning traveling current source return stroke model gives similar results if the adjustment of the space charge density inside the corona sheath is performed.

Modeling of capacitor charging dynamics in an energy harvesting system considering accurate electromechanical coupling effects

NASA Astrophysics Data System (ADS)

Bagheri, Shahriar; Wu, Nan; Filizadeh, Shaahin

2018-06-01

This paper presents an iterative numerical method that accurately models an energy harvesting system charging a capacitor with piezoelectric patches. The constitutive relations of piezoelectric materials connected with an external charging circuit with a diode bridge and capacitors lead to the electromechanical coupling effect and the difficulty of deriving accurate transient mechanical response, as well as the charging progress. The proposed model is built upon the Euler-Bernoulli beam theory and takes into account the electromechanical coupling effects as well as the dynamic process of charging an external storage capacitor. The model is validated through experimental tests on a cantilever beam coated with piezoelectric patches. Several parametric studies are performed and the functionality of the model is verified. The efficiency of power harvesting system can be predicted and tuned considering variations in different design parameters. Such a model can be utilized to design robust and optimal energy harvesting system.

Coarse-graining, Electrostatics and pH effects in phospholipid systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Vangaveti, Sweta

2010-03-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge (``chemical binding''). It is shown that the ``chemical'' model can be appropriately described by an underlying ``physical'' model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The model is applied to the charged phospholipids phosphatidylserine, Phosphatidc acid and Phosphoinositides and implications for different biological processes are discussed.

Explicit continuous charge-based compact model for long channel heavily doped surrounding-gate MOSFETs incorporating interface traps and quantum effects

NASA Astrophysics Data System (ADS)

Hamzah, Afiq; Hamid, Fatimah A.; Ismail, Razali

2016-12-01

An explicit solution for long-channel surrounding-gate (SRG) MOSFETs is presented from intrinsic to heavily doped body including the effects of interface traps and fixed oxide charges. The solution is based on the core SRGMOSFETs model of the Unified Charge Control Model (UCCM) for heavily doped conditions. The UCCM model of highly doped SRGMOSFETs is derived to obtain the exact equivalent expression as in the undoped case. Taking advantage of the undoped explicit charge-based expression, the asymptotic limits for below threshold and above threshold have been redefined to include the effect of trap states for heavily doped cases. After solving the asymptotic limits, an explicit mobile charge expression is obtained which includes the trap state effects. The explicit mobile charge model shows very good agreement with respect to numerical simulation over practical terminal voltages, doping concentration, geometry effects, and trap state effects due to the fixed oxide charges and interface traps. Then, the drain current is obtained using the Pao-Sah's dual integral, which is expressed as a function of inversion charge densities at the source/drain ends. The drain current agreed well with the implicit solution and numerical simulation for all regions of operation without employing any empirical parameters. A comparison with previous explicit models has been conducted to verify the competency of the proposed model with the doping concentration of 1× {10}19 {{cm}}-3, as the proposed model has better advantages in terms of its simplicity and accuracy at a higher doping concentration.

Simulation model of stratified thermal energy storage tank using finite difference method

NASA Astrophysics Data System (ADS)

Waluyo, Joko

2016-06-01

Stratified TES tank is normally used in the cogeneration plant. The stratified TES tanks are simple, low cost, and equal or superior in thermal performance. The advantage of TES tank is that it enables shifting of energy usage from off-peak demand for on-peak demand requirement. To increase energy utilization in a stratified TES tank, it is required to build a simulation model which capable to simulate the charging phenomenon in the stratified TES tank precisely. This paper is aimed to develop a novel model in addressing the aforementioned problem. The model incorporated chiller into the charging of stratified TES tank system in a closed system. The model was developed in one-dimensional type involve with heat transfer aspect. The model covers the main factors affect to degradation of temperature distribution namely conduction through the tank wall, conduction between cool and warm water, mixing effect on the initial flow of the charging as well as heat loss to surrounding. The simulation model is developed based on finite difference method utilizing buffer concept theory and solved in explicit method. Validation of the simulation model is carried out using observed data obtained from operating stratified TES tank in cogeneration plant. The temperature distribution of the model capable of representing S-curve pattern as well as simulating decreased charging temperature after reaching full condition. The coefficient of determination values between the observed data and model obtained higher than 0.88. Meaning that the model has capability in simulating the charging phenomenon in the stratified TES tank. The model is not only capable of generating temperature distribution but also can be enhanced for representing transient condition during the charging of stratified TES tank. This successful model can be addressed for solving the limitation temperature occurs in charging of the stratified TES tank with the absorption chiller. Further, the stratified TES tank can be charged with the cooling energy of absorption chiller that utilizes from waste heat from gas turbine of the cogeneration plant.

Electrostatic correlations at the Stern layer: Physics or chemistry?

NASA Astrophysics Data System (ADS)

Travesset, A.; Vangaveti, S.

2009-11-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge ("chemical binding"). It is shown that the "chemical" model can be appropriately described by an underlying "physical" model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The charged phospholipid phosphatidylserine is analyzed as a concrete example with good agreement with experimental results. We conclude with a detailed discussion on the limitations of chemical or physical models for describing the rich phenomenology of charged interfaces in aqueous media and its relevance to different systems with a particular emphasis on phospholipids.

Measurement of the equilibrium charge state distributions of Ni, Co, and Cu beams in Mo at 2 MeV/u: Review and evaluation of the relevant semi-empirical models

NASA Astrophysics Data System (ADS)

Gastis, P.; Perdikakis, G.; Robertson, D.; Almus, R.; Anderson, T.; Bauder, W.; Collon, P.; Lu, W.; Ostdiek, K.; Skulski, M.

2016-04-01

Equilibrium charge state distributions of stable 60Ni, 59Co, and 63Cu beams passing through a 1 μm thick Mo foil were measured at beam energies of 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u respectively. A 1-D position sensitive Parallel Grid Avalanche Counter detector (PGAC) was used at the exit of a spectrograph magnet, enabling us to measure the intensity of several charge states simultaneously. The number of charge states measured for each beam constituted more than 99% of the total equilibrium charge state distribution for that element. Currently, little experimental data exists for equilibrium charge state distributions for heavy ions with 19 ≲Zp,Zt ≲ 54 (Zp and Zt, are the projectile's and target's atomic numbers respectively). Hence the success of the semi-empirical models in predicting typical characteristics of equilibrium CSDs (mean charge states and distribution widths), has not been thoroughly tested at the energy region of interest. A number of semi-empirical models from the literature were evaluated in this study, regarding their ability to reproduce the characteristics of the measured charge state distributions. The evaluated models were selected from the literature based on whether they are suitable for the given range of atomic numbers and on their frequent use by the nuclear physics community. Finally, an attempt was made to combine model predictions for the mean charge state, the distribution width and the distribution shape, to come up with a more reliable model. We discuss this new ;combinatorial; prescription and compare its results with our experimental data and with calculations using the other semi-empirical models studied in this work.

Charge-coupled-device X-ray detector performance model

NASA Technical Reports Server (NTRS)

Bautz, M. W.; Berman, G. E.; Doty, J. P.; Ricker, G. R.

1987-01-01

A model that predicts the performance characteristics of CCD detectors being developed for use in X-ray imaging is presented. The model accounts for the interactions of both X-rays and charged particles with the CCD and simulates the transport and loss of charge in the detector. Predicted performance parameters include detective and net quantum efficiencies, split-event probability, and a parameter characterizing the effective thickness presented by the detector to cosmic-ray protons. The predicted performance of two CCDs of different epitaxial layer thicknesses is compared. The model predicts that in each device incomplete recovery of the charge liberated by a photon of energy between 0.1 and 10 keV is very likely to be accompanied by charge splitting between adjacent pixels. The implications of the model predictions for CCD data processing algorithms are briefly discussed.

Charge retention in scaled SONOS nonvolatile semiconductor memory devices—Modeling and characterization

NASA Astrophysics Data System (ADS)

Hu, Yin; White, Marvin H.

1993-10-01

A new analytical model is developed to investigate the influence of the charge loss processes in the retention mode of the SONOS NVSM device. The model considers charge loss by the following processes: (1) electron back-tunneling from the nitride traps to the Si conduction band, (2) electron back-tunneling from the nitride traps to the Si/SiO 2 interface traps and (3) hole injection from the Si valence band to the nitride traps. An amphoteric trap charge distribution is used in this model. The new charge retention model predicts that process (1) determines the short term retention, while processes (2) and (3) determine the long term retention. Good agreement has been reached between the results of analytical calculations and the experimental retention data on both surface channel and buried channel SONOS devices.

An improved large signal model of InP HEMTs

NASA Astrophysics Data System (ADS)

Li, Tianhao; Li, Wenjun; Liu, Jun

2018-05-01

An improved large signal model for InP HEMTs is proposed in this paper. The channel current and charge model equations are constructed based on the Angelov model equations. Both the equations for channel current and gate charge models were all continuous and high order drivable, and the proposed gate charge model satisfied the charge conservation. For the strong leakage induced barrier reduction effect of InP HEMTs, the Angelov current model equations are improved. The channel current model could fit DC performance of devices. A 2 × 25 μm × 70 nm InP HEMT device is used to demonstrate the extraction and validation of the model, in which the model has predicted the DC I–V, C–V and bias related S parameters accurately. Project supported by the National Natural Science Foundation of China (No. 61331006).

An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

PubMed

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station's density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric vehicles.

Entropic lattice Boltzmann model for charged leaky dielectric multiphase fluids in electrified jets.

PubMed

Lauricella, Marco; Melchionna, Simone; Montessori, Andrea; Pisignano, Dario; Pontrelli, Giuseppe; Succi, Sauro

2018-03-01

We present a lattice Boltzmann model for charged leaky dielectric multiphase fluids in the context of electrified jet simulations, which are of interest for a number of production technologies including electrospinning. The role of nonlinear rheology on the dynamics of electrified jets is considered by exploiting the Carreau model for pseudoplastic fluids. We report exploratory simulations of charged droplets at rest and under a constant electric field, and we provide results for charged jet formation under electrospinning conditions.

Jovian Plasma Modeling for Mission Design

NASA Technical Reports Server (NTRS)

Garrett, Henry B.; Kim, Wousik; Belland, Brent; Evans, Robin

2015-01-01

The purpose of this report is to address uncertainties in the plasma models at Jupiter responsible for surface charging and to update the jovian plasma models using the most recent data available. The updated plasma environment models were then used to evaluate two proposed Europa mission designs for spacecraft charging effects using the Nascap-2k code. The original Divine/Garrett jovian plasma model (or "DG1", T. N. Divine and H. B. Garrett, "Charged particle distributions in Jupiter's magnetosphere," J. Geophys. Res., vol. 88, pp. 6889-6903,1983) has not been updated in 30 years, and there are known errors in the model. As an example, the cold ion plasma temperatures between approx.5 and 10 Jupiter radii (Rj) were found by the experimenters who originally published the data to have been underestimated by approx.2 shortly after publication of the original DG1 model. As knowledge of the plasma environment is critical to any evaluation of the surface charging at Jupiter, the original DG1 model needed to be updated to correct for this and other changes in our interpretation of the data so that charging levels could beproperly estimated using the Nascap-2k charging code. As an additional task, the Nascap-2k spacecraft charging tool has been adapted to incorporate the so-called Kappa plasma distribution function--an important component of the plasma model necessary to compute the particle fluxes between approx.5 keV and 100 keV (at the outset of this study,Nascap-2k did not directly incorporate this common representation of the plasma thus limiting the accuracy of our charging estimates). The updating of the DG1 model and its integration into the Nascap-2k design tool means that charging concerns can now be more efficiently evaluated and mitigated. (We note that, given the subsequent decision by the Europa project to utilize solar arrays for its baseline design, surface charging effects have becomeeven more of an issue for its mission design). The modifications and results of those modifications to the DG1 model to produce the new DG2 model presented here and the steps taken to integrate the DG2 predictions into Nascap-2k are described in this report

Jovian plasma modeling for mission design

NASA Technical Reports Server (NTRS)

Garrett, Henry B.; Kim, Wousik; Belland, Brent; Evans, Robin

2015-01-01

The purpose of this report is to address uncertainties in the plasma models at Jupiter responsible for surface charging and to update the jovian plasma models using the most recent data available. The updated plasma environment models were then used to evaluate two proposed Europa mission designs for spacecraft charging effects using the Nascap-2k code. The original Divine/Garrett jovian plasma model (or "DG1", T. N. Divine and H. B. Garrett, "Charged particle distributions in Jupiter's magnetosphere," J. Geophys. Res., vol. 88, pp. 6889-6903,1983) has not been updated in 30 years, and there are known errors in the model. As an example, the cold ion plasma temperatures between approx.5 and 10 Jupiter radii (Rj) were found by the experimenters who originally published the data to have been underestimated by approx.2 shortly after publication of the original DG1 model. As knowledge of the plasma environment is critical to any evaluation of the surface charging at Jupiter, the original DG1 model needed to be updated to correct for this and other changes in our interpretation of the data so that charging levels could beproperly estimated using the Nascap-2k charging code. As an additional task, the Nascap-2k spacecraft charging tool has been adapted to incorporate the so-called Kappa plasma distribution function--an important component of the plasma model necessary to compute the particle fluxes between approx.5 keV and 100 keV (at the outset of this study,Nascap-2k did not directly incorporate this common representation of the plasma thus limiting the accuracy of our charging estimates). The updating of the DG1 model and its integration into the Nascap-2k design tool means that charging concerns can now be more efficiently evaluated and mitigated. (We note that, given the subsequent decision by the Europa project to utilize solar arrays for its baseline design, surface charging effects have becomeeven more of an issue for its mission design). The modifications and results of those modifications to the DG1 model to produce the new DG2 model presented here and the steps taken to integrate the DG2 predictions into Nascap-2k are described in this report.

Extension of the ADC Charge-Collection Model to Include Multiple Junctions

NASA Technical Reports Server (NTRS)

Edmonds, Larry D.

2011-01-01

The ADC model is a charge-collection model derived for simple p-n junction silicon diodes having a single reverse-biased p-n junction at one end and an ideal substrate contact at the other end. The present paper extends the model to include multiple junctions, and the goal is to estimate how collected charge is shared by the different junctions.

Multiphasic modeling of charged solute transport across articular cartilage: Application of multi-zone finite-bath model.

PubMed

Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

2016-06-14

Charged and uncharged solutes penetrate through cartilage to maintain the metabolic function of chondrocytes and to possibly restore or further breakdown the cartilage tissue in different stages of osteoarthritis. In this study the transport of charged solutes across the various zones of cartilage was quantified, taken into account the physicochemical interactions between the solute and the cartilage constituents. A multiphasic finite-bath finite element (FE) model was developed to simulate equine cartilage diffusion experiments that used a negatively charged contrast agent (ioxaglate) in combination with serial micro-computed tomography (micro-CT) to measure the diffusion. By comparing the FE model with the experimental data both the diffusion coefficient of ioxaglate and the fixed charge density (FCD) were obtained. In the multiphasic model, cartilage was divided into multiple (three) zones to help understand how diffusion coefficient and FCD vary across cartilage thickness. The direct effects of charged solute-FCD interaction on diffusion were investigated by comparing the diffusion coefficients derived from the multiphasic and biphasic-solute models. We found a relationship between the FCD obtained by the multiphasic model and ioxaglate partitioning obtained from micro-CT experiments. Using our multi-zone multiphasic model, diffusion coefficient of the superficial zone was up to ten-fold higher than that of the middle zone, while the FCD of the middle zone was up to almost two-fold higher than that of the superficial zone. In conclusion, the developed finite-bath multiphasic model provides us with a non-destructive method by which we could obtain both diffusion coefficient and FCD of different cartilage zones. The outcomes of the current work will also help understand how charge of the bath affects the diffusion of a charged molecule and also predict the diffusion behavior of a charged solute across articular cartilage. Copyright © 2016 Elsevier Ltd. All rights reserved.

Two particle model for studying the effects of space-charge force on strong head-tail instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chin, Yong Ho; Chao, Alexander Wu; Blaskiewicz, Michael M.

In this paper, we present a new two particle model for studying the strong head-tail instabilities in the presence of the space-charge force. It is a simple expansion of the well-known two particle model for strong head-tail instability and is still analytically solvable. No chromaticity effect is included. It leads to a formula for the growth rate as a function of the two dimensionless parameters: the space-charge tune shift parameter (normalized by the synchrotron tune) and the wakefield strength, Upsilon. The three-dimensional contour plot of the growth rate as a function of those two dimensionless parameters reveals stopband structures. Manymore » simulation results generally indicate that a strong head-tail instability can be damped by a weak space-charge force, but the beam becomes unstable again when the space-charge force is further increased. The new two particle model indicates a similar behavior. In weak space-charge regions, additional tune shifts by the space-charge force dissolve the mode coupling. As the space-charge force is increased, they conversely restore the mode coupling, but then a further increase of the space-charge force decouples the modes again. Lastly, this mode coupling/decoupling behavior creates the stopband structures.« less

Two particle model for studying the effects of space-charge force on strong head-tail instabilities

DOE PAGES

Chin, Yong Ho; Chao, Alexander Wu; Blaskiewicz, Michael M.

2016-01-19

In this paper, we present a new two particle model for studying the strong head-tail instabilities in the presence of the space-charge force. It is a simple expansion of the well-known two particle model for strong head-tail instability and is still analytically solvable. No chromaticity effect is included. It leads to a formula for the growth rate as a function of the two dimensionless parameters: the space-charge tune shift parameter (normalized by the synchrotron tune) and the wakefield strength, Upsilon. The three-dimensional contour plot of the growth rate as a function of those two dimensionless parameters reveals stopband structures. Manymore » simulation results generally indicate that a strong head-tail instability can be damped by a weak space-charge force, but the beam becomes unstable again when the space-charge force is further increased. The new two particle model indicates a similar behavior. In weak space-charge regions, additional tune shifts by the space-charge force dissolve the mode coupling. As the space-charge force is increased, they conversely restore the mode coupling, but then a further increase of the space-charge force decouples the modes again. Lastly, this mode coupling/decoupling behavior creates the stopband structures.« less

An equivalent body surface charge model representing three-dimensional bioelectrical activity

NASA Technical Reports Server (NTRS)

He, B.; Chernyak, Y. B.; Cohen, R. J.

1995-01-01

A new surface-source model has been developed to account for the bioelectrical potential on the body surface. A single-layer surface-charge model on the body surface has been developed to equivalently represent bioelectrical sources inside the body. The boundary conditions on the body surface are discussed in relation to the surface-charge in a half-space conductive medium. The equivalent body surface-charge is shown to be proportional to the normal component of the electric field on the body surface just outside the body. The spatial resolution of the equivalent surface-charge distribution appears intermediate between those of the body surface potential distribution and the body surface Laplacian distribution. An analytic relationship between the equivalent surface-charge and the surface Laplacian of the potential was found for a half-space conductive medium. The effects of finite spatial sampling and noise on the reconstruction of the equivalent surface-charge were evaluated by computer simulations. It was found through computer simulations that the reconstruction of the equivalent body surface-charge from the body surface Laplacian distribution is very stable against noise and finite spatial sampling. The present results suggest that the equivalent body surface-charge model may provide an additional insight to our understanding of bioelectric phenomena.

A Combined Model of Charging of the Surface and Bulk of a Dielectric Target by Electrons with the Energies 10-30 keV

NASA Astrophysics Data System (ADS)

Zykov, V. M.; Neiman, D. A.

2018-04-01

A physico-mathematical model of the processes of radiation-induced charging of dielectric materials with open surfaces, irradiated with monoenergetic electrons in the energy range 10-30 keV, is described. The model takes into account the relationship between the processes of surface and bulk charging for the given conditions of the experimental design, which accounts for the effect of anomalously long charging of dielectrics after the incident energy of primary electrons during charging is reduced to below the second critical energy for the secondary electronic emission coefficient. The initial fast phase of charging a high-resistivity dielectric material (Al2O3) is investigated. It is shown that as the incident electron energy is approaching the second critical energy during charging, the secondary electronic emission is partially suppressed due to negative charging of the open surface of the dielectric and formation of a near-surface inversion electrical field retarding the electronic emission yield.

Review of heavy charged particle transport in MCNP6.2

NASA Astrophysics Data System (ADS)

Zieb, K.; Hughes, H. G.; James, M. R.; Xu, X. G.

2018-04-01

The release of version 6.2 of the MCNP6 radiation transport code is imminent. To complement the newest release, a summary of the heavy charged particle physics models used in the 1 MeV to 1 GeV energy regime is presented. Several changes have been introduced into the charged particle physics models since the merger of the MCNP5 and MCNPX codes into MCNP6. This paper discusses the default models used in MCNP6 for continuous energy loss, energy straggling, and angular scattering of heavy charged particles. Explanations of the physics models' theories are included as well.

The effect of charge transfer fluctuation on superconductivity in high temperature superconductors

NASA Astrophysics Data System (ADS)

Liu, Yihsuan; Wu, Huan-Kuang; Lee, Ting-Kuo

H i g h - Tc Cuprates have been studied quite often as an effective one band t - J model that neglects charge fluctuation between oxygen 2p6 band and copper 3d10 band, and Zhang-Rice singlet is just a hole in the model. However, recent Scanning Tunneling Spectra(STS) measurement on underdoped Cuprate shows that charge transfer gap is only of order 12 eV. This small gap necessitates a re-examination of the charge transfer fluctuation. Here we modify the t-J model by including charge transfer fluctuation allowing the formation of doubly occupied sites. For certain parameters it is similar with the t-J-U model. This model is studied via variational Monte Carlo method(VMC). Our result shows that this model can give a unified behavior of superconducting dome with different long rang hopping parameters. The anti-correlation between charge transfer gap and pairing is also confirmed. More interestingly the charge fluctuation is found to affect pairing order parameter in different ways in underdoped and overdoped regions. This work is partially supported by Taiwan Ministry of Science and Technology with Grant. MOST 105-2112-M-001-008 and calculation was supported by a National Center of High Performance Computing in Taiwan.

Numerical Simulations of Flow Separation Control in Low-Pressure Turbines using Plasma Actuators

NASA Technical Reports Server (NTRS)

Suzen, Y. B.; Huang, P. G.; Ashpis, D. E.

2007-01-01

A recently introduced phenomenological model to simulate flow control applications using plasma actuators has been further developed and improved in order to expand its use to complicated actuator geometries. The new modeling approach eliminates the requirement of an empirical charge density distribution shape by using the embedded electrode as a source for the charge density. The resulting model is validated against a flat plate experiment with quiescent environment. The modeling approach incorporates the effect of the plasma actuators on the external flow into Navier Stokes computations as a body force vector which is obtained as a product of the net charge density and the electric field. The model solves the Maxwell equation to obtain the electric field due to the applied AC voltage at the electrodes and an additional equation for the charge density distribution representing the plasma density. The new modeling approach solves the charge density equation in the computational domain assuming the embedded electrode as a source therefore automatically generating a charge density distribution on the surface exposed to the flow similar to that observed in the experiments without explicitly specifying an empirical distribution. The model is validated against a flat plate experiment with quiescent environment.

Hot kinetic model as a guide to improve organic photovoltaic materials.

PubMed

Sosorev, Andrey Yu; Godovsky, Dmitry Yu; Paraschuk, Dmitry Yu

2018-01-31

The modeling of organic solar cells (OSCs) can provide a roadmap for their further improvement. Many OSC models have been proposed in recent years; however, the impact of the key intermediates from photons to electricity-hot charge-transfer (CT) states-on the OSC efficiency is highly ambiguous. In this study, we suggest an analytical kinetic model for OSC that considers a two-step charge generation via hot CT states. This hot kinetic model allowed us to evaluate the impact of different material parameters on the OSC performance: the driving force for charge separation, optical bandgap, charge mobility, geminate recombination rate, thermalization rate, average electron-hole separation distance in the CT state, dielectric permittivity, reorganization energy and charge delocalization. In contrast to a widespread trend of lowering the material bandgap, the model predicts that this approach is only efficient along with improvement of the other material properties. The most promising ways to increase the OSC performance are decreasing the reorganization energy, i.e., an energy change accompanying CT from the donor molecule to the acceptor, increasing the dielectric permittivity and charge delocalization. The model suggests that there are no fundamental limitations that can prevent achieving the OSC efficiency above 20%.

Solvation effects on like-charge attraction.

PubMed

Ghanbarian, Shahzad; Rottler, Jörg

2013-02-28

We present results of molecular dynamics simulations of the electrostatic interaction between two parallel charged rods in the presence of divalent counterions. Such polyelectrolytes have been considered as a simple model for understanding electrostatic interactions in highly charged biomolecules such as DNA. Since there are correlations between the free charge carriers, the phenomenon of like charge attraction appears for specific parameters. We explore the role of solvation effects and the resulting deviations from Coulomb's law on the nanoscale on this peculiar phenomenon. The behavior of the force between the charged rods in a simulation with atomistic representation of water molecules is completely different from a model in which water is modeled as a continuum dielectric. By calculating counterion-rodion pair correlation functions, we find that the presence of water molecules changes the structure of the counterion cloud and results in both qualitative and quantitative changes of the force between highly charged polyelectrolytes.

A battery power model for the EUVE spacecraft

NASA Technical Reports Server (NTRS)

Yen, Wen L.; Littlefield, Ronald G.; Mclean, David R.; Tuchman, Alan; Broseghini, Todd A.; Page, Brenda J.

1993-01-01

This paper describes a battery power model that has been developed to simulate and predict the behavior of the 50 ampere-hour nickel-cadmium battery that supports the Extreme Ultraviolet Explorer (EUVE) spacecraft in its low Earth orbit. First, for given orbit, attitude, solar array panel and spacecraft load data, the model calculates minute-by-minute values for the net power available for charging the battery for a user-specified time period (usually about two weeks). Next, the model is used to calculate minute-by-minute values for the battery voltage, current and state-of-charge for the time period. The model's calculations are explained for its three phases: sunrise charging phase, constant voltage phase, and discharge phase. A comparison of predicted model values for voltage, current and state-of-charge with telemetry data for a complete charge-discharge cycle shows good correlation. This C-based computer model will be used by the EUVE Flight Operations Team for various 'what-if' scheduling analyses.

Spherically symmetric conformal gravity and ''gravitational bubbles''

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berezin, V.A.; Dokuchaev, V.I.; Eroshenko, Yu.N., E-mail: berezin@inr.ac.ru, E-mail: dokuchaev@inr.ac.ru, E-mail: eroshenko@inr.ac.ru

2016-01-01

The general structure of the spherically symmetric solutions in the Weyl conformal gravity is described. The corresponding Bach equations are derived for the special type of metrics, which can be considered as the representative of the general class. The complete set of the pure vacuum solutions is found. It consists of two classes. The first one contains the solutions with constant two-dimensional curvature scalar of our specific metrics, and the representatives are the famous Robertson-Walker metrics. One of them we called the ''gravitational bubbles'', which is compact and with zero Weyl tensor. Thus, we obtained the pure vacuum curved space-timesmore » (without any material sources, including the cosmological constant) what is absolutely impossible in General Relativity. Such a phenomenon makes it easier to create the universe from ''nothing''. The second class consists of the solutions with varying curvature scalar. We found its representative as the one-parameter family. It appears that it can be conformally covered by the thee-parameter Mannheim-Kazanas solution. We also investigated the general structure of the energy-momentum tensor in the spherical conformal gravity and constructed the vectorial equation that reveals clearly some features of non-vacuum solutions. Two of them are explicitly written, namely, the metrics à la Vaidya, and the electrovacuum space-time metrics.« less

Relativistic dust accretion of charged particles in Kerr-Newman spacetime

NASA Astrophysics Data System (ADS)

Schroven, Kris; Hackmann, Eva; Lämmerzahl, Claus

2017-09-01

We describe a new analytical model for the accretion of particles from a rotating and charged spherical shell of dilute collisionless plasma onto a rotating and charged black hole. By assuming a continuous injection of particles at the spherical shell and by treating the black hole and a featureless accretion disk located in the equatorial plane as passive sinks of particles, we build a stationary accretion model. This may then serve as a toy model for plasma feeding an accretion disk around a charged and rotating black hole. Therefore, our new model is a direct generalization of the analytical accretion model introduced by E. Tejeda, P. A. Taylor, and J. C. Miller [Mon. Not. R. Astron. Soc. 429, 925 (2013), 10.1093/mnras/sts316]. We use our generalized model to analyze the influence of a net charge of the black hole, which will in general be very small, on the accretion of plasma. Within the assumptions of our model we demonstrate that already a vanishingly small charge of the black hole may in general still have a non-negligible effect on the motion of the plasma, as long as the electromagnetic field of the plasma is still negligible. Furthermore, we argue that the inner and outer edges of the forming accretion disk strongly depend on the charge of the accreted plasma. The resulting possible configurations of accretion disks are analyzed in detail.

Charge states of ions, and mechanisms of charge ordering transitions

NASA Astrophysics Data System (ADS)

Pickett, Warren E.; Quan, Yundi; Pardo, Victor

2014-07-01

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

Fibronectin module FN(III)9 adsorption at contrasting solid model surfaces studied by atomistic molecular dynamics.

PubMed

Kubiak-Ossowska, Karina; Mulheran, Paul A; Nowak, Wieslaw

2014-08-21

The mechanism of human fibronectin adhesion synergy region (known as integrin binding region) in repeat 9 (FN(III)9) domain adsorption at pH 7 onto various and contrasting model surfaces has been studied using atomistic molecular dynamics simulations. We use an ionic model to mimic mica surface charge density but without a long-range electric field above the surface, a silica model with a long-range electric field similar to that found experimentally, and an Au {111} model with no partial charges or electric field. A detailed description of the adsorption processes and the contrasts between the various model surfaces is provided. In the case of our model silica surface with a long-range electrostatic field, the adsorption is rapid and primarily driven by electrostatics. Because it is negatively charged (-1e), FN(III)9 readily adsorbs to a positively charged surface. However, due to its partial charge distribution, FN(III)9 can also adsorb to the negatively charged mica model because of the absence of a long-range repulsive electric field. The protein dipole moment dictates its contrasting orientation at these surfaces, and the anchoring residues have opposite charges to the surface. Adsorption on the model Au {111} surface is possible, but less specific, and various protein regions might be involved in the interactions with the surface. Despite strongly influencing the protein mobility, adsorption at these model surfaces does not require wholesale FN(III)9 conformational changes, which suggests that the biological activity of the adsorbed protein might be preserved.

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: application to the Vps27 UIM-1-Ubiquitin complex.

PubMed

Leherte, Laurence; Vercauteren, Daniel P

2014-02-01

Reduced point charge models of amino acids are designed, (i) from local extrema positions in charge density distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential (MEP) functions, and (ii) from local maxima positions in promolecular electron density distribution functions. Corresponding charge values are fitted versus all-atom Amber99 MEPs. To easily generate reduced point charge models for protein structures, libraries of amino acid templates are built. The program GROMACS is used to generate stable Molecular Dynamics trajectories of an Ubiquitin-ligand complex (PDB: 1Q0W), under various implementation schemes, solvation, and temperature conditions. Point charges that are not located on atoms are considered as virtual sites with a nul mass and radius. The results illustrate how the intra- and inter-molecular H-bond interactions are affected by the degree of reduction of the point charge models and give directions for their implementation; a special attention to the atoms selected to locate the virtual sites and to the Coulomb-14 interactions is needed. Results obtained at various temperatures suggest that the use of reduced point charge models allows to probe local potential hyper-surface minima that are similar to the all-atom ones, but are characterized by lower energy barriers. It enables to generate various conformations of the protein complex more rapidly than the all-atom point charge representation. Copyright © 2013 Elsevier Inc. All rights reserved.

Charge Transport in Spiro-OMeTAD Investigated through Space-Charge-Limited Current Measurements

NASA Astrophysics Data System (ADS)

Röhr, Jason A.; Shi, Xingyuan; Haque, Saif A.; Kirchartz, Thomas; Nelson, Jenny

2018-04-01

Extracting charge-carrier mobilities for organic semiconductors from space-charge-limited conduction measurements is complicated in practice by nonideal factors such as trapping in defects and injection barriers. Here, we show that by allowing the bandlike charge-carrier mobility, trap characteristics, injection barrier heights, and the shunt resistance to vary in a multiple-trapping drift-diffusion model, a numerical fit can be obtained to the entire current density-voltage curve from experimental space-charge-limited current measurements on both symmetric and asymmetric 2 ,2',7 ,7' -tetrakis(N ,N -di-4-methoxyphenylamine)-9 ,9' -spirobifluorene (spiro-OMeTAD) single-carrier devices. This approach yields a bandlike mobility that is more than an order of magnitude higher than the effective mobility obtained using analytical approximations, such as the Mott-Gurney law and the moving-electrode equation. It is also shown that where these analytical approximations require a temperature-dependent effective mobility to achieve fits, the numerical model can yield a temperature-, electric-field-, and charge-carrier-density-independent mobility. Finally, we present an analytical model describing trap-limited current flow through a semiconductor in a symmetric single-carrier device. We compare the obtained charge-carrier mobility and trap characteristics from this analytical model to the results from the numerical model, showing excellent agreement. This work shows the importance of accounting for traps and injection barriers explicitly when analyzing current density-voltage curves from space-charge-limited current measurements.

Proposed Modifications to Engineering Design Guidelines Related to Resistivity Measurements and Spacecraft Charging

NASA Technical Reports Server (NTRS)

Dennison, J. R.; Swaminathan, Prasanna; Jost, Randy; Brunson, Jerilyn; Green, Nelson; Frederickson, A. Robb

2005-01-01

A key parameter in modeling differential spacecraft charging is the resistivity of insulating materials. This determines how charge will accumulate and redistribute across the spacecraft, as well as the time scale for charge transport and dissipation. Existing spacecraft charging guidelines recommend use of tests and imported resistivity data from handbooks that are based principally upon ASTM methods that are more applicable to classical ground conditions and designed for problems associated with power loss through the dielectric, than for how long charge can be stored on an insulator. These data have been found to underestimate charging effects by one to four orders of magnitude for spacecraft charging applications. A review is presented of methods to measure the resistive of highly insulating materials, including the electrometer-resistance method, the electrometer-constant voltage method, the voltage rate-of-change method and the charge storage method. This is based on joint experimental studies conducted at NASA Jet Propulsion Laboratory and Utah State University to investigate the charge storage method and its relation to spacecraft charging. The different methods are found to be appropriate for different resistivity ranges and for different charging circumstances. A simple physics-based model of these methods allows separation of the polarization current and dark current components from long duration measurements of resistivity over day- to month-long time scales. Model parameters are directly related to the magnitude of charge transfer and storage and the rate of charge transport. The model largely explains the observed differences in resistivity found using the different methods and provides a framework for recommendations for the appropriate test method for spacecraft materials with different resistivities and applications. The proposed changes to the existing engineering guidelines are intended to provide design engineers more appropriate methods for consideration and measurements of resistivity for many typical spacecraft charging scenarios.

A two-stage stochastic optimization model for scheduling electric vehicle charging loads to relieve distribution-system constraints

DOE PAGES

Wu, Fei; Sioshansi, Ramteen

2017-05-25

Electric vehicles (EVs) hold promise to improve the energy efficiency and environmental impacts of transportation. However, widespread EV use can impose significant stress on electricity-distribution systems due to their added charging loads. This paper proposes a centralized EV charging-control model, which schedules the charging of EVs that have flexibility. This flexibility stems from EVs that are parked at the charging station for a longer duration of time than is needed to fully recharge the battery. The model is formulated as a two-stage stochastic optimization problem. The model captures the use of distributed energy resources and uncertainties around EV arrival timesmore » and charging demands upon arrival, non-EV loads on the distribution system, energy prices, and availability of energy from the distributed energy resources. We use a Monte Carlo-based sample-average approximation technique and an L-shaped method to solve the resulting optimization problem efficiently. We also apply a sequential sampling technique to dynamically determine the optimal size of the randomly sampled scenario tree to give a solution with a desired quality at minimal computational cost. Here, we demonstrate the use of our model on a Central-Ohio-based case study. We show the benefits of the model in reducing charging costs, negative impacts on the distribution system, and unserved EV-charging demand compared to simpler heuristics. Lastly, we also conduct sensitivity analyses, to show how the model performs and the resulting costs and load profiles when the design of the station or EV-usage parameters are changed.« less

Considering the dynamic refueling behavior in locating electric vehicle charging stations

NASA Astrophysics Data System (ADS)

Liu, K.; Sun, X. H.

2014-11-01

Electric vehicles (EVs) will certainly play an important role in addressing the energy and environmental challenges at current situation. However, location problem of EV charging stations was realized as one of the key issues of EVs launching strategy. While for the case of locating EV charging stations, more influence factors and constraints need to be considered since the EVs have some special attributes. The minimum requested charging time for EVs is usually more than 30minutes, therefore the possible delay time due to waiting or looking for an available station is one of the most important influence factors. In addition, the intention to purchase and use of EVs that also affects the location of EV charging stations is distributed unevenly among regions and should be considered when modelling. Unfortunately, these kinds of time-spatial constraints were always ignored in previous models. Based on the related research of refuelling behaviours and refuelling demands, this paper developed a new concept with dual objectives of minimum waiting time and maximum service accessibility for locating EV charging stations - named as Time-Spatial Location Model (TSLM). The proposed model and the traditional flow-capturing location model are applied on an example network respectively and the results are compared. Results demonstrate that time constraint has great effects on the location of EV charging stations. The proposed model has some obvious advantages and will help energy providers to make a viable plan for the network of EV charging stations.

Interplanetary Radiation and Internal Charging Environment Models for Solar Sails

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Altstatt, Richard L.; NeegaardParker, Linda

2005-01-01

A Solar Sail Radiation Environment (SSRE) model has been developed for defining charged particle environments over an energy range from 0.01 keV to 1 MeV for hydrogen ions, helium ions, and electrons. The SSRE model provides the free field charged particle environment required for characterizing energy deposition per unit mass, charge deposition, and dose rate dependent conductivity processes required to evaluate radiation dose and internal (bulk) charging processes in the solar sail membrane in interplanetary space. Solar wind and energetic particle measurements from instruments aboard the Ulysses spacecraft in a solar, near-polar orbit provide the particle data over a range of heliospheric latitudes used to derive the environment that can be used for radiation and charging environments for both high inclination 0.5 AU Solar Polar Imager mission and the 1.0 AU L1 solar missions. This paper describes the techniques used to model comprehensive electron, proton, and helium spectra over the range of particle energies of significance to energy and charge deposition in thin (less than 25 micrometers) solar sail materials.

Computational modeling of electrostatic charge and fields produced by hypervelocity impact

DOE PAGES

Crawford, David A.

2015-05-19

Following prior experimental evidence of electrostatic charge separation, electric and magnetic fields produced by hypervelocity impact, we have developed a model of electrostatic charge separation based on plasma sheath theory and implemented it into the CTH shock physics code. Preliminary assessment of the model shows good qualitative and quantitative agreement between the model and prior experiments at least in the hypervelocity regime for the porous carbonate material tested. The model agrees with the scaling analysis of experimental data performed in the prior work, suggesting that electric charge separation and the resulting electric and magnetic fields can be a substantial effectmore » at larger scales, higher impact velocities, or both.« less

Quantum Theory of Atoms in Molecules Charge-Charge Transfer-Dipolar Polarization Classification of Infrared Intensities.

PubMed

Duarte, Leonardo J; Richter, Wagner E; Silva, Arnaldo F; Bruns, Roy E

2017-10-26

Fundamental infrared vibrational transition intensities of gas-phase molecules are sensitive probes of changes in electronic structure accompanying small molecular distortions. Models containing charge, charge transfer, and dipolar polarization effects are necessary for a successful classification of the C-H, C-F, and C-Cl stretching and bending intensities. C-H stretching and in-plane bending vibrations involving sp 3 carbon atoms have small equilibrium charge contributions and are accurately modeled by the charge transfer-counterpolarization contribution and its interaction with equilibrium charge movement. Large C-F and C═O stretching intensities have dominant equilibrium charge movement contributions compared to their charge transfer-dipolar polarization ones and are accurately estimated by equilibrium charge and the interaction contribution. The C-F and C-Cl bending modes have charge and charge transfer-dipolar polarization contribution sums that are of similar size but opposite sign to their interaction values resulting in small intensities. Experimental in-plane C-H bends have small average intensities of 12.6 ± 10.4 km mol -1 owing to negligible charge contributions and charge transfer-counterpolarization cancellations, whereas their average out-of-plane experimental intensities are much larger, 65.7 ± 20.0 km mol -1 , as charge transfer is zero and only dipolar polarization takes place. The C-F bending intensities have large charge contributions but very small intensities. Their average experimental out-of-plane intensity of 9.9 ± 12.6 km mol -1 arises from the cancellation of large charge contributions by dipolar polarization contributions. The experimental average in-plane C-F bending intensity, 5.8 ± 7.3 km mol -1 , is also small owing to charge and charge transfer-counterpolarization sums being canceled by their interaction contributions. Models containing only atomic charges and their fluxes are incapable of describing electronic structure changes for simple molecular distortions that are of interest in classifying infrared intensities. One can expect dipolar polarization effects to also be important for larger distortions of chemical interest.

Weak charge form factor and radius of 208Pb through parity violation in electron scattering

DOE PAGES

Horowitz, C. J.; Ahmed, Z.; Jen, C. -M.; ...

2012-03-26

We use distorted wave electron scattering calculations to extract the weak charge form factor F W(more » $$\\bar{q}$$), the weak charge radius R W, and the point neutron radius R n, of 208Pb from the PREX parity violating asymmetry measurement. The form factor is the Fourier transform of the weak charge density at the average momentum transfer $$\\bar{q}$$ = 0.475 fm -1. We find F W($$\\bar{q}$$) = 0.204 ± 0.028(exp) ± 0.001(model). We use the Helm model to infer the weak radius from F W($$\\bar{q}$$). We find RW = 5.826 ± 0.181(exp) ± 0.027(model) fm. Here the exp error includes PREX statistical and systematic errors, while the model error describes the uncertainty in R W from uncertainties in the surface thickness σ of the weak charge density. The weak radius is larger than the charge radius, implying a 'weak charge skin' where the surface region is relatively enriched in weak charges compared to (electromagnetic) charges. We extract the point neutron radius R n = 5.751 ± 0.175 (exp) ± 0.026(model) ± 0.005(strange) fm, from R W. Here there is only a very small error (strange) from possible strange quark contributions. We find R n to be slightly smaller than R W because of the nucleon's size. As a result, we find a neutron skin thickness of R n-R p = 0.302 ± 0.175 (exp) ± 0.026 (model) ± 0.005 (strange) fm, where R p is the point proton radius.« less

Simple standard model extension by heavy charged scalar

NASA Astrophysics Data System (ADS)

Boos, E.; Volobuev, I.

2018-05-01

We consider a Standard Model (SM) extension by a heavy charged scalar gauged only under the UY(1 ) weak hypercharge gauge group. Such an extension, being gauge invariant with respect to the SM gauge group, is a simple special case of the well-known Zee model. Since the interactions of the charged scalar with the Standard Model fermions turn out to be significantly suppressed compared to the Standard Model interactions, the charged scalar provides an example of a long-lived charged particle being interesting to search for at the LHC. We present the pair and single production cross sections of the charged scalar at different colliders and the possible decay widths for various boson masses. It is shown that the current ATLAS and CMS searches at 8 and 13 TeV collision energy lead to the bounds on the scalar boson mass of about 300-320 GeV. The limits are expected to be much larger for higher collision energies and, assuming 15 a b-1 integrated luminosity, reach about 2.7 TeV at future 27 TeV LHC thus covering the most interesting mass region.

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

NASA Astrophysics Data System (ADS)

Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy

2015-07-01

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.

2015-07-28

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localizemore » charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.« less

Negative differential mobility for negative carriers as revealed by space charge measurements on crosslinked polyethylene insulated model cables

NASA Astrophysics Data System (ADS)

Teyssedre, G.; Vu, T. T. N.; Laurent, C.

2015-12-01

Among features observed in polyethylene materials under relatively high field, space charge packets, consisting in a pulse of net charge that remains in the form of a pulse as it crosses the insulation, are repeatedly observed but without complete theory explaining their formation and propagation. Positive charge packets are more often reported, and the models based on negative differential mobility(NDM) for the transport of holes could account for some charge packets phenomenology. Conversely, NDM for electrons transport has never been reported so far. The present contribution reports space charge measurements by pulsed electroacoustic method on miniature cables that are model of HVDC cables. The measurements were realized at room temperature or with a temperature gradient of 10 °C through the insulation under DC fields on the order 30-60 kV/mm. Space charge results reveal systematic occurrence of a negative front of charges generated at the inner electrode that moves toward the outer electrode at the beginning of the polarization step. It is observed that the transit time of the front of negative charge increases, and therefore the mobility decreases, with the applied voltage. Further, the estimated mobility, in the range 10-14-10-13 m2 V-1 s-1 for the present results, increases when the temperature increases for the same condition of applied voltage. The features substantiate the hypothesis of negative differential mobility used for modelling space charge packets.

Optimal Charging of Nickel-Hydrogen Batteries for Life Extension

NASA Technical Reports Server (NTRS)

Hartley, Tom T.; Lorenzo, Carl F.

2002-01-01

We are exploring the possibility of extending the cycle life of battery systems by using a charging profile that minimizes cell damage. Only nickel-hydrogen cells are discussed at this time, but applications to lithium-ion cells are being considered. The process first requires the development of a fractional calculus based nonlinear dynamic model of the specific cells being used. The parameters of this model are determined from the cell transient responses. To extend cell cycle life, an instantaneous damage rate model is developed. The model is based on cycle life data and is highly dependent on cell voltage. Once both the cell dynamic model and the instantaneous damage rate model have been determined, the charging profile for a specific cell is determined by numerical optimization. Results concerning the percentage life extension for different charging strategies are presented. The overall procedure is readily adaptable to real-time implementations where the charging profile can maintain its minimum damage nature as the specific cell ages.

Charge carrier transport in polycrystalline organic thin film based field effect transistors

NASA Astrophysics Data System (ADS)

Rani, Varsha; Sharma, Akanksha; Ghosh, Subhasis

2016-05-01

The charge carrier transport mechanism in polycrystalline thin film based organic field effect transistors (OFETs) has been explained using two competing models, multiple trapping and releases (MTR) model and percolation model. It has been shown that MTR model is most suitable for explaining charge carrier transport in grainy polycrystalline organic thin films. The energetic distribution of traps determined independently using Mayer-Neldel rule (MNR) is in excellent agreement with the values obtained by MTR model for copper phthalocyanine and pentacene based OFETs.

Zee-Babu type model with U (1 )Lμ-Lτ gauge symmetry

NASA Astrophysics Data System (ADS)

Nomura, Takaaki; Okada, Hiroshi

2018-05-01

We extend the Zee-Babu model, introducing local U (1 )Lμ-Lτ symmetry with several singly charged bosons. We find a predictive neutrino mass texture in a simple hypothesis in which mixings among singly charged bosons are negligible. Also, lepton-flavor violations are less constrained compared with the original model. Then, we explore the testability of the model, focusing on doubly charged boson physics at the LHC and the International Linear Collider.

Two-dimensional analytical model of double-gate tunnel FETs with interface trapped charges including effects of channel mobile charge carriers

NASA Astrophysics Data System (ADS)

Xu, Huifang; Dai, Yuehua

2017-02-01

A two-dimensional analytical model of double-gate (DG) tunneling field-effect transistors (TFETs) with interface trapped charges is proposed in this paper. The influence of the channel mobile charges on the potential profile is also taken into account in order to improve the accuracy of the models. On the basis of potential profile, the electric field is derived and the expression for the drain current is obtained by integrating the BTBT generation rate. The model can be used to study the impact of interface trapped charges on the surface potential, the shortest tunneling length, the drain current and the threshold voltage for varying interface trapped charge densities, length of damaged region as well as the structural parameters of the DG TFET and can also be utilized to design the charge trapped memory devices based on TFET. The biggest advantage of this model is that it is more accurate, and in its expression there are no fitting parameters with small calculating amount. Very good agreements for both the potential, drain current and threshold voltage are observed between the model calculations and the simulated results. Project supported by the National Natural Science Foundation of China (No. 61376106), the University Natural Science Research Key Project of Anhui Province (No. KJ2016A169), and the Introduced Talents Project of Anhui Science and Technology University.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.

2015-12-01

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom's local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the SN2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valone, S. M.; Pilania, G.; Liu, X. Y.

2015-11-14

Capturing key electronic properties such as charge excitation gaps within models at or above the atomic scale presents an ongoing challenge to understanding molecular, nanoscale, and condensed phase systems. One strategy is to describe the system in terms of properties of interacting material fragments, but it is unclear how to accomplish this for charge-excitation and charge-transfer phenomena. Hamiltonian models such as the Hubbard model provide formal frameworks for analyzing gap properties but are couched purely in terms of states of electrons, rather than the states of the fragments at the scale of interest. The recently introduced Fragment Hamiltonian (FH) modelmore » uses fragments in different charge states as its building blocks, enabling a uniform, quantum-mechanical treatment that captures the charge-excitation gap. These gaps are preserved in terms of inter-fragment charge-transfer hopping integrals T and on-fragment parameters U{sup (FH)}. The FH model generalizes the standard Hubbard model (a single intra-band hopping integral t and on-site repulsion U) from quantum states for electrons to quantum states for fragments. We demonstrate that even for simple two-fragment and multi-fragment systems, gap closure is enabled once T exceeds the threshold set by U{sup (FH)}, thus providing new insight into the nature of metal-insulator transitions. This result is in contrast to the standard Hubbard model for 1d rings, for which Lieb and Wu proved that gap closure was impossible, regardless of the choices for t and U.« less

Time scale of dynamic heterogeneity in model ionic liquids and its relation to static length scale and charge distribution.

PubMed

Park, Sang-Won; Kim, Soree; Jung, YounJoon

2015-11-21

We study how dynamic heterogeneity in ionic liquids is affected by the length scale of structural relaxation and the ionic charge distribution by the molecular dynamics simulations performed on two differently charged models of ionic liquid and their uncharged counterpart. In one model of ionic liquid, the charge distribution in the cation is asymmetric, and in the other it is symmetric, while their neutral counterpart has no charge with the ions. It is found that all the models display heterogeneous dynamics, exhibiting subdiffusive dynamics and a nonexponential decay of structural relaxation. We investigate the lifetime of dynamic heterogeneity, τ(dh), in these systems by calculating the three-time correlation functions to find that τ(dh) has in general a power-law behavior with respect to the structural relaxation time, τ(α), i.e., τ(dh) ∝ τ(α)(ζ(dh)). Although the dynamics of the asymmetric-charge model is seemingly more heterogeneous than that of the symmetric-charge model, the exponent is found to be similar, ζ(dh) ≈ 1.2, for all the models studied in this work. The same scaling relation is found regardless of interactions, i.e., with or without Coulomb interaction, and it holds even when the length scale of structural relaxation is long enough to become the Fickian diffusion. This fact indicates that τ(dh) is a distinctive time scale from τ(α), and the dynamic heterogeneity is mainly affected by the short-range interaction and the molecular structure.

Correlation between octanol/water and liposome/water distribution coefficients and drug absorption of a set of pharmacologically active compounds.

PubMed

Esteves, Freddy; Moutinho, Carla; Matos, Carla

2013-06-01

Absorption and consequent therapeutic action are key issues in the development of new drugs by the pharmaceutical industry. In this sense, different models can be used to simulate biological membranes to predict the absorption of a drug. This work compared the octanol/water and the liposome/water models. The parameters used to relate the two models were the distribution coefficients between liposomes and water and octanol and water and the fraction of drug orally absorbed. For this study, 66 drugs were collected from literature sources and divided into four groups according to charge and ionization degree: neutral; positively charged; negatively charged; and partially ionized/zwitterionic. The results show a satisfactory linear correlation between the octanol and liposome systems for the neutral (R²= 0.9324) and partially ionized compounds (R²= 0.9367), contrary to the positive (R²= 0.4684) and negatively charged compounds (R²= 0.1487). In the case of neutral drugs, results were similar in both models because of the high fraction orally absorbed. However, for the charged drugs (positively, negatively, and partially ionized/zwitterionic), the liposomal model has a more-appropriate correlation with absorption than the octanol model. These results show that the neutral compounds only interact with membranes through hydrophobic bonds, whereas charged drugs favor electrostatic interactions established with the liposomes. With this work, we concluded that liposomes may be a more-appropriate biomembrane model than octanol for charged compounds.

Investigation of the charging characteristics of micrometer sized droplets based on parallel plate capacitor model.

PubMed

Zhang, Yanzhen; Liu, Yonghong; Wang, Xiaolong; Shen, Yang; Ji, Renjie; Cai, Baoping

2013-02-05

The charging characteristics of micrometer sized aqueous droplets have attracted more and more attentions due to the development of the microfluidics technology since the electrophoretic motion of a charged droplet can be used as the droplet actuation method. This work proposed a novel method of investigating the charging characteristics of micrometer sized aqueous droplets based on parallel plate capacitor model. With this method, the effects of the electric field strength, electrolyte concentration, and ion species on the charging characteristics of the aqueous droplets was investigated. Experimental results showed that the charging characteristics of micrometer sized droplets can be investigated by this method.

Charge structure in volcanic plumes: a comparison of plume properties predicted by an integral plume model to observations of volcanic lightning during the 2010 eruption of Eyjafjallajökull, Iceland.

PubMed

Woodhouse, Mark J; Behnke, Sonja A

Observations of volcanic lightning made using a lightning mapping array during the 2010 eruption of Eyjafjallajökull allow the trajectory and growth of the volcanic plume to be determined. The lightning observations are compared with predictions of an integral model of volcanic plumes that includes descriptions of the interaction with wind and the effects of moisture. We show that the trajectory predicted by the integral model closely matches the observational data and the model well describes the growth of the plume downwind of the vent. Analysis of the lightning signals reveals information on the dominant charge structure within the volcanic plume. During the Eyjafjallajökull eruption both monopole and dipole charge structures were observed in the plume. By using the integral plume model, we propose the varying charge structure is connected to the availability of condensed water and low temperatures at high altitudes in the plume, suggesting ice formation may have contributed to the generation of a dipole charge structure via thunderstorm-style ice-based charging mechanisms, though overall this charging mechanism is believed to have had only a weak influence on the production of lightning.

Electron-induced electron yields of uncharged insulating materials

NASA Astrophysics Data System (ADS)

Hoffmann, Ryan Carl

Presented here are electron-induced electron yield measurements from high-resistivity, high-yield materials to support a model for the yield of uncharged insulators. These measurements are made using a low-fluence, pulsed electron beam and charge neutralization to minimize charge accumulation. They show charging induced changes in the total yield, as much as 75%, even for incident electron fluences of <3 fC/mm2, when compared to an uncharged yield. The evolution of the yield as charge accumulates in the material is described in terms of electron recapture, based on the extended Chung and Everhart model of the electron emission spectrum and the dual dynamic layer model for internal charge distribution. This model is used to explain charge-induced total yield modification measured in high-yield ceramics, and to provide a method for determining electron yield of uncharged, highly insulating, high-yield materials. A sequence of materials with progressively greater charge susceptibility is presented. This series starts with low-yield Kapton derivative called CP1, then considers a moderate-yield material, Kapton HN, and ends with a high-yield ceramic, polycrystalline aluminum oxide. Applicability of conductivity (both radiation induced conductivity (RIC) and dark current conductivity) to the yield is addressed. Relevance of these results to spacecraft charging is also discussed.

Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ivanov, Maxim V.; Talipov, Marat R.; Timerghazin, Qadir K., E-mail: qadir.timerghazin@marquette.edu

2015-10-07

Atom-centered point charge (PC) model of the molecular electrostatics—a major workhorse of the atomistic biomolecular simulations—is usually parameterized by least-squares (LS) fitting of the point charge values to a reference electrostatic potential, a procedure that suffers from numerical instabilities due to the ill-conditioned nature of the LS problem. To reveal the origins of this ill-conditioning, we start with a general treatment of the point charge fitting problem as an inverse problem and construct an analytical model with the point charges spherically arranged according to Lebedev quadrature which is naturally suited for the inverse electrostatic problem. This analytical model is contrastedmore » to the atom-centered point-charge model that can be viewed as an irregular quadrature poorly suited for the problem. This analysis shows that the numerical problems of the point charge fitting are due to the decay of the curvatures corresponding to the eigenvectors of LS sum Hessian matrix. In part, this ill-conditioning is intrinsic to the problem and is related to decreasing electrostatic contribution of the higher multipole moments, that are, in the case of Lebedev grid model, directly associated with the Hessian eigenvectors. For the atom-centered model, this association breaks down beyond the first few eigenvectors related to the high-curvature monopole and dipole terms; this leads to even wider spread-out of the Hessian curvature values. Using these insights, it is possible to alleviate the ill-conditioning of the LS point-charge fitting without introducing external restraints and/or constraints. Also, as the analytical Lebedev grid PC model proposed here can reproduce multipole moments up to a given rank, it may provide a promising alternative to including explicit multipole terms in a force field.« less

Thunderstorm Charge Structures Producing Negative Gigantic Jets

NASA Astrophysics Data System (ADS)

Boggs, L.; Liu, N.; Riousset, J. A.; Shi, F.; Rassoul, H.

2016-12-01

Here we present observational and modeling results that provide insight into thunderstorm charge structures that produce gigantic jet discharges. The observational results include data from four different thunderstorms producing 9 negative gigantic jets from 2010 to 2014. We used radar, very high frequency (VHF) and low frequency (LF) lightning data to analyze the storm characteristics, charge structures, and lightning activity when the gigantic jets emerged from the parent thunderstorms. A detailed investigation of the evolution of one of the charge structures by analyzing the VHF data is also presented. The newly found charge structure obtained from the observations was analyzed with fractal modeling and compared with previous fractal modeling studies [Krehbiel et al., Nat. Geosci., 1, 233-237, 2008; Riousset et al., JGR, 115, A00E10, 2010] of gigantic jet discharges. Our work finds that for normal polarity thunderstorms, gigantic jet charge structures feature a narrow upper positive charge region over a wide middle negative charge region. There also likely exists a `ring' of negative screening charge located around the perimeter of the upper positive charge. This is different from previously thought charge structures of the storms producing gigantic jets, which had a very wide upper positive charge region over a wide middle negative charge region, with a very small negative screening layer covering the cloud top. The newly found charge structure results in leader discharge trees in the fractal simulations that closely match the parent flashes of gigantic jets inside and outside the thundercloud. The previously used charge structures, while vital to the understanding of gigantic jet initiation and the role of charge imbalances inside the cloud, do not produce leader discharge trees that agree with observed gigantic jet discharges.Finally, the newly discovered gigantic jet charge structures are formed near the end of a convective pulse [Meyer et al., JGR, 118, 2013; Lazarus et al., JGR, 120, 8469-8490, 2015] that pushes the negative screening charge radially outward and causes mixing around the updraft.

Modelling of an advanced charging system for electric vehicles

NASA Astrophysics Data System (ADS)

Hassan Jaafar, Abdul; Rahman, Ataur; Mohiuddin, A. K. M.; Rashid, Mahbubur

2017-03-01

Climate Change is recognized as one of the greatest environmental problem facing the World today and it has long been appreciated by governments that reducing the impact of the internal combustion (IC) engine powered motor vehicle has an important part to play in addressing this threat. In Malaysia, IC engine powered motor vehicle accounts almost 90% of the national greenhouse gas (GHG) emissions. The need to reduce the emission is paramount, as Malaysia has pledged to reduce 40% of CO2 intensity by 2020 from 2005 level by 25% of improvement in average fuel consumption. The introduction of electric vehicles (EVs) is one of the initiatives. However in terms of percentage, the electric vehicles have not been commonly used by people nowadays and one of the reasons is lack in charging infrastructure especially when cars are on the road. The aim of this study is to simulate and model an advanced charging system for the charging infrastructure of EVs/HEVs all over the nation with slow charging mode with charging current 25 A, medium charging mode with charging current 50 A and fast charging mode with charging current 100 A. The slow charging mode is proposed for residence, medium charging mode for office parking lots, and fast charging mode is called fast charging track for charging station on road. With three modes charger topology, consumers could choose a suitable mode for their car based on their need. The simulation and experiment of advanced charging system has been conducted on a scale down battery pack of nominal voltage of 3.75 V and capacity of 1020 mAh. Result shows that the battery could be charging less than 1 hour with fast charging mode. However, due to limitation of Tenaga Nasional Berhad (TNB) power grid, the maximum 50 A current is considered to be the optimized passive mode for the EV’s battery charging system. The developed advanced charger prototype performance has been compared with the simulation result and conventional charger performance, the maximum variation has been found 15%, this closed agreement between the advanced charger prototype, simulation model and conventional charger validate the prototype model. Furthermore, based on the result presented in this report, the battery to be charged up to 85% of its rated capacity by constant current mode only rather than continue with constant voltage, which could shorten the battery charging time by 16% and prolong the battery life by 10%.

Charge transport in electrically doped amorphous organic semiconductors.

PubMed

Yoo, Seung-Jun; Kim, Jang-Joo

2015-06-01

This article reviews recent progress on charge generation by doping and its influence on the carrier mobility in organic semiconductors (OSs). The doping induced charge generation efficiency is generally low in OSs which was explained by the integer charge transfer model and the hybrid charge transfer model. The ionized dopants formed by charge transfer between hosts and dopants can act as Coulomb traps for mobile charges, and the presence of Coulomb traps in OSs broadens the density of states (DOS) in doped organic films. The Coulomb traps strongly reduce the carrier hopping rate and thereby change the carrier mobility, which was confirmed by experiments in recent years. In order to fully understand the doping mechanism in OSs, further quantitative and systematic analyses of charge transport characteristics must be accomplished. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles

PubMed Central

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station’s density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric vehicles. PMID:26575845

Lamellar cationic lipid-DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model.

PubMed

Perico, Angelo; Manning, Gerald S

2014-11-01

We formulate and analyze a minimal model, based on condensation theory, of the lamellar cationic lipid (CL)-DNA complex of alternately charged lipid bilayers and DNA monolayers in a salt solution. Each lipid bilayer, composed by a random mixture of cationic and neutral lipids, is assumed to be a rigid uniformly charged plane. Each DNA monolayer, located between two lipid bilayers, is formed by the same number of parallel DNAs with a uniform separation distance. For the electrostatic calculation, the model lipoplex is collapsed to a single plane with charge density equal to the net lipid and DNA charge. The free energy difference between the lamellar lipoplex and a reference state of the same number of free lipid bilayers and free DNAs, is calculated as a function of the fraction of CLs, of the ratio of the number of CL charges to the number of negative charges of the DNA phosphates, and of the total number of planes. At the isoelectric point the free energy difference is minimal. The complex formation, already favoured by the decrease of the electrostatic charging free energy, is driven further by the free energy gain due to the release of counterions from the DNAs and from the lipid bilayers, if strongly charged. This minimal model compares well with experiment for lipids having a strong preference for planar geometry and with major features of more detailed models of the lipoplex. © 2014 Wiley Periodicals, Inc.

Assessment of the Electrification of the Road Transport Sector on Net System Emissions

NASA Astrophysics Data System (ADS)

Miller, James

As worldwide environmental consciousness grows, electric vehicles (EVs) are becoming more common and despite the incredible potential for emissions reduction, the net emissions of the power system supply side plus the transportation system are dependent on the generation matrix. Current EV charging patterns tend to correspond directly with the peak consumption hours and have the potential to increase demand sharply allowing for only a small penetration of Electric Vehicles. Using the National Household Travel Survey (NHTS) data a model is created for vehicle travel patterns using trip chaining. Charging schemes are modeled to include uncontrolled residential, uncontrolled residential/industrial charging, optimized charging and optimized charging with vehicle to grid discharging. A charging profile is then determined based upon the assumption that electric vehicles would directly replace a percentage of standard petroleum-fueled vehicles in a known system. Using the generation profile for the specified region, a unit commitment model is created to establish not only the generation dispatch, but also the net CO2 profile for variable EV penetrations and charging profiles. This model is then used to assess the impact of the electrification of the road transport sector on the system net emissions.

Multi-timescale power and energy assessment of lithium-ion battery and supercapacitor hybrid system using extended Kalman filter

NASA Astrophysics Data System (ADS)

Wang, Yujie; Zhang, Xu; Liu, Chang; Pan, Rui; Chen, Zonghai

2018-06-01

The power capability and maximum charge and discharge energy are key indicators for energy management systems, which can help the energy storage devices work in a suitable area and prevent them from over-charging and over-discharging. In this work, a model based power and energy assessment approach is proposed for the lithium-ion battery and supercapacitor hybrid system. The model framework of the lithium-ion battery and supercapacitor hybrid system is developed based on the equivalent circuit model, and the model parameters are identified by regression method. Explicit analyses of the power capability and maximum charge and discharge energy prediction with multiple constraints are elaborated. Subsequently, the extended Kalman filter is employed for on-board power capability and maximum charge and discharge energy prediction to overcome estimation error caused by system disturbance and sensor noise. The charge and discharge power capability, and the maximum charge and discharge energy are quantitatively assessed under both the dynamic stress test and the urban dynamometer driving schedule. The maximum charge and discharge energy prediction of the lithium-ion battery and supercapacitor hybrid system with different time scales are explored and discussed.

Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds

NASA Astrophysics Data System (ADS)

Neel, Matthew Stephen

2018-03-01

Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and cloud-to-ground lightning. We wish to examine the latter form, in which upward leaders from Earth connect with downward leaders from the cloud to form a plasma channel and produce lightning. Much of the literature indicates that the lower part of a thundercloud becomes negatively charged while the upper part becomes positively charged via convective charging, although the opposite polarity can certainly exist along with various, complex intra-cloud currents. It is estimated that >90% of cloud-to-ground lightning is "negative lightning," or the flow of charges from the bottom of the cloud, while the remaining <10% of lightning strikes is "positive lightning," or the flow of charges from the top of the cloud. We wish to understand the electric potential surrounding charged thunderclouds as well as the resulting charge density on the surface of Earth below them. In this paper we construct a simple and adaptable model that captures the very basic features of the cloud/ground system and that exhibits conditions favorable for both forms of lightning. In this way, we provide a practical application of electrostatic dipole physics as well as the method of images that can serve as a starting point for further modeling and analysis by students.

Charged particle measurements on a 30-CM diameter mercury ion engine thrust beam

NASA Technical Reports Server (NTRS)

Sellen, J. M., Jr.; Komatsu, G. K.; Hoffmaster, D. K.; Kemp, R. F.

1974-01-01

Measurements of both thrust ions and charge exchange ions were made in the beam of a 30 centimeter diameter electron bombardment mercury ion thruster. A qualitative model is presented which describes magnitudes of charge exchange ion formation and motions of these ions in the weak electric field structure of the neutralized thrust beam plasma. Areas of agreement and discrepancy between observed and modeled charge exchange properties are discussed.

Model for thickness dependence of radiation charging in MOS structures

NASA Technical Reports Server (NTRS)

Viswanathan, C. R.; Maserjian, J.

1976-01-01

The model considers charge buildup in MOS structures due to hole trapping in the oxide and the creation of sheet charge at the silicon interface. The contribution of hole trapping causes the flatband voltage to increase with thickness in a manner in which square and cube dependences are limiting cases. Experimental measurements on samples covering a 200 - 1000 A range of oxide thickness are consistent with the model, using independently obtained values of hole-trapping parameters. An important finding of our experimental results is that a negative interface charge contribution due to surface states created during irradiation compensates most of the positive charge in the oxide at flatband. The tendency of the surface states to 'track' the positive charge buildup in the oxide, for all thicknesses, applies both in creation during irradiation and in annihilation during annealing. An explanation is proposed based on the common defect origin of hole traps and potential surface states.

Anisotropic charged stellar models in Generalized Tolman IV spacetime

NASA Astrophysics Data System (ADS)

Murad, Mohammad Hassan; Fatema, Saba

2015-01-01

With the presence of electric charge and pressure anisotropy some anisotropic stellar models have been developed. An algorithm recently presented by Herrera et al. (Phys. Rev. D 77, 027502 (2008)) to generate static spherically symmetric anisotropic solutions of Einstein's equations has been used to derive relativistic anisotropic charged fluid spheres. In the absence of pressure anisotropy the fluid spheres reduce to some well-known Generalized Tolman IV exact metrics. The astrophysical significance of the resulting equations of state (EOS) for a particular case (Wyman-Leibovitz-Adler) for the anisotropic charged matter distribution has been discussed. Physical analysis shows that the relativistic stellar structure obtained in this work may reasonably model an electrically charged compact star, whose energy density associated with the electric fields is on the same order of magnitude as the energy density of fluid matter itself like electrically charged bare strange quark stars.

Position-dependent effects of polylysine on Sec protein transport.

PubMed

Liang, Fu-Cheng; Bageshwar, Umesh K; Musser, Siegfried M

2012-04-13

The bacterial Sec protein translocation system catalyzes the transport of unfolded precursor proteins across the cytoplasmic membrane. Using a recently developed real time fluorescence-based transport assay, the effects of the number and distribution of positive charges on the transport time and transport efficiency of proOmpA were examined. As expected, an increase in the number of lysine residues generally increased transport time and decreased transport efficiency. However, the observed effects were highly dependent on the polylysine position in the mature domain. In addition, a string of consecutive positive charges generally had a more significant effect on transport time and efficiency than separating the charges into two or more charged segments. Thirty positive charges distributed throughout the mature domain resulted in effects similar to 10 consecutive charges near the N terminus of the mature domain. These data support a model in which the local effects of positive charge on the translocation kinetics dominate over total thermodynamic constraints. The rapid translocation kinetics of some highly charged proOmpA mutants suggest that the charge is partially shielded from the electric field gradient during transport, possibly by the co-migration of counter ions. The transport times of precursors with multiple positively charged sequences, or "pause sites," were fairly well predicted by a local effect model. However, the kinetic profile predicted by this local effect model was not observed. Instead, the transport kinetics observed for precursors with multiple polylysine segments support a model in which translocation through the SecYEG pore is not the rate-limiting step of transport.

Position-dependent Effects of Polylysine on Sec Protein Transport*

PubMed Central

Liang, Fu-Cheng; Bageshwar, Umesh K.; Musser, Siegfried M.

2012-01-01

The bacterial Sec protein translocation system catalyzes the transport of unfolded precursor proteins across the cytoplasmic membrane. Using a recently developed real time fluorescence-based transport assay, the effects of the number and distribution of positive charges on the transport time and transport efficiency of proOmpA were examined. As expected, an increase in the number of lysine residues generally increased transport time and decreased transport efficiency. However, the observed effects were highly dependent on the polylysine position in the mature domain. In addition, a string of consecutive positive charges generally had a more significant effect on transport time and efficiency than separating the charges into two or more charged segments. Thirty positive charges distributed throughout the mature domain resulted in effects similar to 10 consecutive charges near the N terminus of the mature domain. These data support a model in which the local effects of positive charge on the translocation kinetics dominate over total thermodynamic constraints. The rapid translocation kinetics of some highly charged proOmpA mutants suggest that the charge is partially shielded from the electric field gradient during transport, possibly by the co-migration of counter ions. The transport times of precursors with multiple positively charged sequences, or “pause sites,” were fairly well predicted by a local effect model. However, the kinetic profile predicted by this local effect model was not observed. Instead, the transport kinetics observed for precursors with multiple polylysine segments support a model in which translocation through the SecYEG pore is not the rate-limiting step of transport. PMID:22367204

Modeling the Electric Potential and Surface Charge Density near Charged Thunderclouds

ERIC Educational Resources Information Center

Neel, Matthew Stephen

2018-01-01

Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and…

Modeling, hybridization, and optimal charging of electrical energy storage systems

NASA Astrophysics Data System (ADS)

Parvini, Yasha

The rising rate of global energy demand alongside the dwindling fossil fuel resources has motivated research for alternative and sustainable solutions. Within this area of research, electrical energy storage systems are pivotal in applications including electrified vehicles, renewable power generation, and electronic devices. The approach of this dissertation is to elucidate the bottlenecks of integrating supercapacitors and batteries in energy systems and propose solutions by the means of modeling, control, and experimental techniques. In the first step, the supercapacitor cell is modeled in order to gain fundamental understanding of its electrical and thermal dynamics. The dependence of electrical parameters on state of charge (SOC), current direction and magnitude (20-200 A), and temperatures ranging from -40°C to 60°C was embedded in this computationally efficient model. The coupled electro-thermal model was parameterized using specifically designed temporal experiments and then validated by the application of real world duty cycles. Driving range is one of the major challenges of electric vehicles compared to combustion vehicles. In order to shed light on the benefits of hybridizing a lead-acid driven electric vehicle via supercapacitors, a model was parameterized for the lead-acid battery and combined with the model already developed for the supercapacitor, to build the hybrid battery-supercapacitor model. A hardware in the loop (HIL) setup consisting of a custom built DC/DC converter, micro-controller (muC) to implement the power management strategy, 12V lead-acid battery, and a 16.2V supercapacitor module was built to perform the validation experiments. Charging electrical energy storage systems in an efficient and quick manner, motivated to solve an optimal control problem with the objective of maximizing the charging efficiency for supercapacitors, lead-acid, and lithium ion batteries. Pontryagins minimum principle was used to solve the problems analytically. Efficiency analysis for constant power (CP) and optimal charging strategies under different charging times (slow and fast) was performed. In case of the lithium ion battery, the model included the electronic as well as polarization resistance. Furthermore, in order to investigate the influence of temperature on the internal resistance of the lithium ion battery, the optimal charging problem for a three state electro-thermal model was solved using dynamic programming (DP). The ability to charge electric vehicles is a pace equivalent to fueling a gasoline car will be a game changer in the widespread acceptability and feasibility of the electric vehicles. Motivated by the knowledge gained from the optimal charging study, the challenges facing the fast charging of lithium ion batteries are investigated. In this context, the suitable models for the study of fast charging, high rate anode materials, and different charging strategies are studied. The side effects of fast charging such as lithium plating and mechanical failure are also discussed. This dissertation has targeted some of the most challenging questions in the field of electrical energy storage systems and the reported results are applicable to a wide range of applications such as in electronic gadgets, medical devices, electricity grid, and electric vehicles.

Review of Heavy Charged Particle Transport in MCNP6.2

DOE PAGES

Zieb, Kristofer James Ekhart; Hughes, Henry Grady III; Xu, X. George; ...

2018-01-05

The release of version 6.2 of the MCNP6 radiation transport code is imminent. To complement the newest release, a summary of the heavy charged particle physics models used in the 1 MeV to 1 GeV energy regime is presented. Several changes have been introduced into the charged particle physics models since the merger of the MCNP5 and MCNPX codes into MCNP6. Here, this article discusses the default models used in MCNP6 for continuous energy loss, energy straggling, and angular scattering of heavy charged particles. Explanations of the physics models’ theories are included as well.

An experimental and modeling study of isothermal charge/discharge behavior of commercial Ni-MH cells

NASA Astrophysics Data System (ADS)

Pan, Y. H.; Srinivasan, V.; Wang, C. Y.

In this study, a previously developed nickel-metal hydride (Ni-MH) battery model is applied in conjunction with experimental characterization. Important geometric parameters, including the active surface area and micro-diffusion length for both electrodes, are measured and incorporated in the model. The kinetic parameters of the oxygen evolution reaction are also characterized using constant potential experiments. Two separate equilibrium equations for the Ni electrode, one for charge and the other for discharge, are determined to provide a better description of the electrode hysteresis effect, and their use results in better agreement of simulation results with experimental data on both charge and discharge. The Ni electrode kinetic parameters are re-calibrated for the battery studied. The Ni-MH cell model coupled with the updated electrochemical properties is then used to simulate a wide range of experimental discharge and charge curves with satisfactory agreement. The experimentally validated model is used to predict and compare various charge algorithms so as to provide guidelines for application-specific optimization.

Coarse-Grained Model for Water Involving a Virtual Site.

PubMed

Deng, Mingsen; Shen, Hujun

2016-02-04

In this work, we propose a new coarse-grained (CG) model for water by combining the features of two popular CG water models (BMW and MARTINI models) as well as by adopting a topology similar to that of the TIP4P water model. In this CG model, a CG unit, representing four real water molecules, consists of a virtual site, two positively charged particles, and a van der Waals (vdW) interaction center. Distance constraint is applied to the bonds formed between the vdW interaction center and the positively charged particles. The virtual site, which carries a negative charge, is determined by the locations of the two positively charged particles and the vdW interaction center. For the new CG model of water, we coined the name "CAVS" (charge is attached to a virtual site) due to the involvment of the virtual site. After being tested in molecular dynamic (MD) simulations of bulk water at various time steps, under different temperatures and in different salt (NaCl) concentrations, the CAVS model offers encouraging predictions for some bulk properties of water (such as density, dielectric constant, etc.) when compared to experimental ones.

An Electrostatic Charge Partitioning Model for the Dissociation of Protein Complexes in the Gas Phase

NASA Astrophysics Data System (ADS)

Sciuto, Stephen V.; Liu, Jiangjiang; Konermann, Lars

2011-10-01

Electrosprayed multi-protein complexes can be dissociated by collisional activation in the gas phase. Typically, these processes follow a mechanism whereby a single subunit gets ejected with a disproportionately high amount of charge relative to its mass. This asymmetric behavior suggests that the departing subunit undergoes some degree of unfolding prior to being separated from the residual complex. These structural changes occur concomitantly with charge (proton) transfer towards the subunit that is being unraveled. Charge accumulation takes place up to the point where the subunit loses physical contact with the residual complex. This work develops a simple electrostatic model for studying the relationship between conformational changes and charge enrichment during collisional activation. Folded subunits are described as spheres that carry continuum surface charge. The unfolded chain is envisioned as random coil bead string. Simulations are guided by the principle that the system will adopt the charge configuration with the lowest potential energy for any backbone conformation. A finite-difference gradient algorithm is used to determine the charge on each subunit throughout the dissociation process. Both dimeric and tetrameric protein complexes are investigated. The model reproduces the occurrence of asymmetric charge partitioning for dissociation events that are preceded by subunit unfolding. Quantitative comparisons of experimental MS/MS data with model predictions yield estimates of the structural changes that occur during collisional activation. Our findings suggest that subunit separation can occur over a wide range of scission point structures that correspond to different degrees of unfolding.

Electrochemical model based charge optimization for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Pramanik, Sourav; Anwar, Sohel

2016-05-01

In this paper, we propose the design of a novel optimal strategy for charging the lithium-ion battery based on electrochemical battery model that is aimed at improved performance. A performance index that aims at minimizing the charging effort along with a minimum deviation from the rated maximum thresholds for cell temperature and charging current has been defined. The method proposed in this paper aims at achieving a faster charging rate while maintaining safe limits for various battery parameters. Safe operation of the battery is achieved by including the battery bulk temperature as a control component in the performance index which is of critical importance for electric vehicles. Another important aspect of the performance objective proposed here is the efficiency of the algorithm that would allow higher charging rates without compromising the internal electrochemical kinetics of the battery which would prevent abusive conditions, thereby improving the long term durability. A more realistic model, based on battery electro-chemistry has been used for the design of the optimal algorithm as opposed to the conventional equivalent circuit models. To solve the optimization problem, Pontryagins principle has been used which is very effective for constrained optimization problems with both state and input constraints. Simulation results show that the proposed optimal charging algorithm is capable of shortening the charging time of a lithium ion cell while maintaining the temperature constraint when compared with the standard constant current charging. The designed method also maintains the internal states within limits that can avoid abusive operating conditions.

Continuum modeling of charging process and piezoelectricity of ferroelectrets

NASA Astrophysics Data System (ADS)

Xu, Bai-Xiang; von Seggern, Heinz; Zhukov, Sergey; Gross, Dietmar

2013-09-01

Ferroelectrets in the form of electrically charged micro-porous foams exhibit a very large longitudinal piezoelectric coefficient d33. The structure has hence received wide application interests as sensors particularly in acoustic devices. During charging process, electrical breakdown (Paschen breakdown) takes place in the air pores of the foam and introduces free charge pairs. These charges are separated by electrostatic forces and relocated at the interfaces between the polymer and the electrically broken-down medium, where they are trapped quasistatically. The development of this trapped charge density along the interfaces is key for enabling the piezoelectricity of ferroelectrets. In this article, an internal variable based continuum model is proposed to calculate the charge density development at the interfaces, whereas a Maxwell stress based electromechanical model is used for the bulk behavior, i.e., of the polymer and of the medium where the Paschen breakdown takes place. In the modeling, the electrostatic forces between the separated charge pairs are included, as well as the influence of deformation of the solid layers. The material models are implemented in a nonlinear finite element scheme, which allows a detailed analysis of different geometries. A ferroelectret unit with porous expanded polytetrafluoroethylene (ePTFE) surrounded by fluorinated ethylene propylene is studied first. The simulated hysteresis curves of charge density at the surfaces and the calculated longitudinal piezoelectric constant are in good agreement with experimental results. Simulations show a strong dependency of the interface charge development and thus the remnant charges on the thicknesses of the layers and the permittivity of the materials. According to the calculated relation between d33 and the Young's modulus of ePTFE, the value of the Young's modulus of ePTFE is identified to be around 0.75 MPa, which lies well in the predicted range of 0.45 to 0.80 MPa, determined from the dielectric resonance spectra in the work of Zhang et al. [X. Q. Zhang et al., J. Appl. Phys. 108, 064113 (2010)]. To show the potential of the models, it is also applied to simulation of ferroelectrets with a lens shape. The results indicate that the electrical breakdown happens in a sequential manner, and the local piezoelectric coefficient varies with position. Thereby, the middle point on the surface exhibits the maximum d33. The simulation results obtained by the proposed models will provide insight for device optimization.

One-dimension modeling on the parallel-plate ion extraction process based on a non-electron-equilibrium fluid model

NASA Astrophysics Data System (ADS)

Li, He-Ping; Chen, Jian; Guo, Heng; Jiang, Dong-Jun; Zhou, Ming-Sheng; Department of Engineering Physics Team

2017-10-01

Ion extraction from a plasma under an externally applied electric field involve multi-particle and multi-field interactions, and has wide applications in the fields of materials processing, etching, chemical analysis, etc. In order to develop the high-efficiency ion extraction methods, it is indispensable to establish a feasible model to understand the non-equilibrium transportation processes of the charged particles and the evolutions of the space charge sheath during the extraction process. Most of the previous studies on the ion extraction process are mainly based on the electron-equilibrium fluid model, which assumed that the electrons are in the thermodynamic equilibrium state. However, it may lead to some confusions with neglecting the electron movement during the sheath formation process. In this study, a non-electron-equilibrium model is established to describe the transportation of the charged particles in a parallel-plate ion extraction process. The numerical results show that the formation of the Child-Langmuir sheath is mainly caused by the charge separation. And thus, the sheath shielding effect will be significantly weakened if the charge separation is suppressed during the extraction process of the charged particles.

Battery model for electrical power system energy balance

NASA Technical Reports Server (NTRS)

Hafen, D. P.

1983-01-01

A model to simulate nickel-cadmium battery performance and response in a spacecraft electrical power system energy balance calculation was developed. The voltage of the battery is given as a function of temperature, operating depth-of-charge (DOD), and battery state-of-charge. Also accounted for is charge inefficiency. A battery is modeled by analysis of the results of a multiparameter battery cycling test at various temperatures and DOD's.

Charge distributions and correlations in fragmentation models for soft hadron collisions

NASA Astrophysics Data System (ADS)

de Wolf, E. A.

1984-03-01

Data on charge distributions and charge correlations in pp and meson-proton interactions at PS and SPS energies are successfully compared with the Lund fragmentation model for low- P T hadron collisions. It is argued that local conservation of quantum numbers and resonance production, as implemented in fragmentation models, are sufficient ingredients to explain most of the available experimental results at these energies. No necessity is found for dual-sheet contributions considered in DTU-based parton models.

Whole body acid-base modeling revisited.

PubMed

Ring, Troels; Nielsen, Søren

2017-04-01

The textbook account of whole body acid-base balance in terms of endogenous acid production, renal net acid excretion, and gastrointestinal alkali absorption, which is the only comprehensive model around, has never been applied in clinical practice or been formally validated. To improve understanding of acid-base modeling, we managed to write up this conventional model as an expression solely on urine chemistry. Renal net acid excretion and endogenous acid production were already formulated in terms of urine chemistry, and we could from the literature also see gastrointestinal alkali absorption in terms of urine excretions. With a few assumptions it was possible to see that this expression of net acid balance was arithmetically identical to minus urine charge, whereby under the development of acidosis, urine was predicted to acquire a net negative charge. The literature already mentions unexplained negative urine charges so we scrutinized a series of seminal papers and confirmed empirically the theoretical prediction that observed urine charge did acquire negative charge as acidosis developed. Hence, we can conclude that the conventional model is problematic since it predicts what is physiologically impossible. Therefore, we need a new model for whole body acid-base balance, which does not have impossible implications. Furthermore, new experimental studies are needed to account for charge imbalance in urine under development of acidosis. Copyright © 2017 the American Physiological Society.

New battery model considering thermal transport and partial charge stationary effects in photovoltaic off-grid applications

NASA Astrophysics Data System (ADS)

Sanz-Gorrachategui, Iván; Bernal, Carlos; Oyarbide, Estanis; Garayalde, Erik; Aizpuru, Iosu; Canales, Jose María; Bono-Nuez, Antonio

2018-02-01

The optimization of the battery pack in an off-grid Photovoltaic application must consider the minimum sizing that assures the availability of the system under the worst environmental conditions. Thus, it is necessary to predict the evolution of the state of charge of the battery under incomplete daily charging and discharging processes and fluctuating temperatures over day-night cycles. Much of previous development work has been carried out in order to model the short term evolution of battery variables. Many works focus on the on-line parameter estimation of available charge, using standard or advanced estimators, but they are not focused on the development of a model with predictive capabilities. Moreover, normally stable environmental conditions and standard charge-discharge patterns are considered. As the actual cycle-patterns differ from the manufacturer's tests, batteries fail to perform as expected. This paper proposes a novel methodology to model these issues, with predictive capabilities to estimate the remaining charge in a battery after several solar cycles. A new non-linear state space model is proposed as a basis, and the methodology to feed and train the model is introduced. The new methodology is validated using experimental data, providing only 5% of error at higher temperatures than the nominal one.

Modeling the total dust production of Enceladus from stochastic charge equilibrium and simulations

NASA Astrophysics Data System (ADS)

Meier, Patrick; Motschmann, Uwe; Schmidt, Jürgen; Spahn, Frank; Hill, Thomas W.; Dong, Yaxue; Jones, Geraint H.; Kriegel, Hendrik

2015-12-01

Negatively and positively charged nano-sized ice grains were detected in the Enceladus plume by the Cassini Plasma Spectrometer (CAPS). However, no data for uncharged grains, and thus for the total amount of dust, are available. In this paper we estimate this population of uncharged grains based on a model of stochastic charging in thermodynamic equilibrium and on the assumption of quasi-neutrality in the plasma-dust system. This estimation is improved upon by combining simulations of the dust component of the plume and simulations for the plasma environment into one self-consistent model. Calibration of this model with CAPS data provides a total dust production rate of about 12 kg s-1, including larger dust grains up to a few microns in size. We find that the fraction of charged grains dominates over that of the uncharged grains. Moreover, our model reproduces densities of both negatively and positively charged nanograins measured by Cassini CAPS. In Enceladus' plume ion densities up to ~104cm-3 are required by the self-consistent model, resulting in an electron depletion of about 50% in the plasma, because electrons are attached to the negatively charged nanograins. These ion densities correspond to effective ionization rates of about 10-7s-1, which are about two orders of magnitude higher than expected.

New Secondary Batteries Utilizing Electronically Conductive Polypyrrole Cathode. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Yeu, Taewhan

1991-01-01

To gain a better understanding of the dynamic behavior in electronically conducting polypyrroles and to provide guidance toward designs of new secondary batteries based on these polymers, two mathematical models are developed; one for the potentiostatically controlled switching behavior of polypyrrole film, and one for the galvanostatically controlled charge/discharge behavior of lithium/polypyrrole secondary battery cell. The first model is used to predict the profiles of electrolyte concentrations, charge states, and electrochemical potentials within the thin polypyrrole film during switching process as functions of applied potential and position. Thus, the detailed mechanisms of charge transport and electrochemical reaction can be understood. Sensitivity analysis is performed for independent parameters, describing the physical and electrochemical characteristic of polypyrrole film, to verify their influences on the model performance. The values of independent parameters are estimated by comparing model predictions with experimental data obtained from identical conditions. The second model is used to predict the profiles of electrolyte concentrations, charge state, and electrochemical potentials within the battery system during charge and discharge processes as functions of time and position. Energy and power densities are estimated from model predictions and compared with existing battery systems. The independent design criteria on the charge and discharge performance of the cell are provided by studying the effects of design parameters.

Optimal Battery Charging for Damage Mitigation

NASA Technical Reports Server (NTRS)

Hartley, Tom T.; Lorenzo, Carl F.

2003-01-01

Our control philosophy is to charge the NiH2 cell in such a way that the damage incurred during the charging period is minimized, thus extending its cycle life. This requires nonlinear dynamic model of NiH2 cell and a damage rate model. We must do this first. This control philosophy is generally considered damage mitigating control or life-extending control. This presentation covers how NiH2 cells function, electrode behavior, an essentialized model, damage mechanisms for NiH2 batteries, battery continuum damage modeling, and battery life models. The presentation includes graphs and a chart illustrating how charging a NiH2 battery with different voltages and currents affects damages the battery and affects its life. The presentation concludes with diagrams of control system architectures for tracking battery recharging.

Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valone, Steven Michael; Pilania, Ghanshyam; Liu, Xiang-Yang

Capturing key electronic properties such as charge excitation gaps within models at or above the atomic scale presents an ongoing challenge to understanding molecular, nanoscale, and condensed phase systems. One strategy is to describe the system in terms of properties of interacting material fragments, but it is unclear how to accomplish this for charge-excitation and charge-transfer phenomena. Hamiltonian models such as the Hubbard model provide formal frameworks for analyzing gap properties but are couched purely in terms of states of electrons, rather than the states of the fragments at the scale of interest. The recently introduced Fragment Hamiltonian (FH) modelmore » uses fragments in different charge states as its building blocks, enabling a uniform, quantum-mechanical treatment that captures the charge-excitation gap. These gaps are preserved in terms of inter-fragment charge-transferhopping integrals T and on-fragment parameters U (FH). The FH model generalizes the standard Hubbard model (a single intra-band hopping integral t and on-site repulsion U) from quantum states for electrons to quantum states for fragments. In this paper, we demonstrate that even for simple two-fragment and multi-fragment systems, gap closure is enabled once T exceeds the threshold set by U (FH), thus providing new insight into the nature of metal-insulator transitions. Finally, this result is in contrast to the standard Hubbard model for 1d rings, for which Lieb and Wu proved that gap closure was impossible, regardless of the choices for t and U.« less

Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

DOE PAGES

Valone, Steven Michael; Pilania, Ghanshyam; Liu, Xiang-Yang; ...

2015-11-13

Capturing key electronic properties such as charge excitation gaps within models at or above the atomic scale presents an ongoing challenge to understanding molecular, nanoscale, and condensed phase systems. One strategy is to describe the system in terms of properties of interacting material fragments, but it is unclear how to accomplish this for charge-excitation and charge-transfer phenomena. Hamiltonian models such as the Hubbard model provide formal frameworks for analyzing gap properties but are couched purely in terms of states of electrons, rather than the states of the fragments at the scale of interest. The recently introduced Fragment Hamiltonian (FH) modelmore » uses fragments in different charge states as its building blocks, enabling a uniform, quantum-mechanical treatment that captures the charge-excitation gap. These gaps are preserved in terms of inter-fragment charge-transferhopping integrals T and on-fragment parameters U (FH). The FH model generalizes the standard Hubbard model (a single intra-band hopping integral t and on-site repulsion U) from quantum states for electrons to quantum states for fragments. In this paper, we demonstrate that even for simple two-fragment and multi-fragment systems, gap closure is enabled once T exceeds the threshold set by U (FH), thus providing new insight into the nature of metal-insulator transitions. Finally, this result is in contrast to the standard Hubbard model for 1d rings, for which Lieb and Wu proved that gap closure was impossible, regardless of the choices for t and U.« less

A New Kinetic Simulation Model with Self-Consistent Calculation of Regolith Layer Charging for Moon-Plasma Interactions

NASA Astrophysics Data System (ADS)

Han, D.; Wang, J.

2015-12-01

The moon-plasma interactions and the resulting surface charging have been subjects of extensive recent investigations. While many particle-in-cell (PIC) based simulation models have been developed, all existing PIC simulation models treat the surface of the Moon as a boundary condition to the plasma flow. In such models, the surface of the Moon is typically limited to simple geometry configurations, the surface floating potential is calculated from a simplified current balance condition, and the electric field inside the regolith layer cannot be resolved. This paper presents a new full particle PIC model to simulate local scale plasma flow and surface charging. A major feature of this new model is that the surface is treated as an "interface" between two mediums rather than a boundary, and the simulation domain includes not only the plasma but also the regolith layer and the bedrock underneath it. There are no limitations on the surface shape. An immersed-finite-element field solver is applied which calculates the regolith surface floating potential and the electric field inside the regolith layer directly from local charge deposition. The material property of the regolith layer is also explicitly included in simulation. This new model is capable of providing a self-consistent solution to the plasma flow field, lunar surface charging, the electric field inside the regolith layer and the bedrock for realistic surface terrain. This new model is applied to simulate lunar surface-plasma interactions and surface charging under various ambient plasma conditions. The focus is on the lunar terminator region, where the combined effects from the low sun elevation angle and the localized plasma wake generated by plasma flow over a rugged terrain can generate strongly differentially charged surfaces and complex dust dynamics. We discuss the effects of the regolith properties and regolith layer charging on the plasma flow field, dust levitation, and dust transport.

Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

DOE PAGES

Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; ...

2013-03-07

In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of chargedmore » peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.« less

Analysis of the charging of the SCATHA (P78-2) satellite

NASA Technical Reports Server (NTRS)

Stannard, P. R.; Katz, I.; Mandell, M. J.; Cassidy, J. J.; Parks, D. E.; Rotenberg, M.; Steen, P. G.

1980-01-01

The charging of a large object in polar Earth orbit was investigated in order to obtain a preliminary indication of the response of the shuttle orbiter to such an environment. Two NASCAP (NASA Charging Analyzer Program) models of SCATHA (Satellite Charging at High Altitudes) were used in simulations of charging events. The properties of the satellite's constituent materials were compiled and representations of the experimentally observed plasma spectra were constructed. Actual charging events, as well as those using test environments, were simulated. Numerical models for the simulation of particle emitters and detectors were used to analyze the operation of these devices onboard SCATHA. The effect of highly charged surface regions on the charging conductivity within a photosheath was used to interpret results from the onboard electric field experiment. Shadowing calculations were carried out for the satellite and a table of effective illuminated areas was compiled.

Charging of interplanetary grains

NASA Technical Reports Server (NTRS)

Baragiola, R. A.; Johnson, R. E.; Newcomb, John L.

1995-01-01

The objective of this program is to quantify, by laboratory experiments, the charging of ices and other insulators subject to irradiation with electrons, ions and ultraviolet photons and to model special conditions based on the data. The system and conditions to be studied are those relevant for charging of dust in magnetospheric plasmas. The measurements are supplemented by computer simulations of charging or grains under a variety of conditions. Our work for this period involved experiments on water ice, improved models of charging of ice grains for Saturn's E-ring, and the construction of apparatus for electron impact studies and measurements of electron energy distributions.

Effects of hydration on steric and electric charge-induced interstitial volume exclusion--a model.

PubMed

Øien, Alf H; Justad, Sigrid R; Tenstad, Olav; Wiig, Helge

2013-09-03

The presence of collagen and charged macromolecules like glycosaminoglycans (GAGs) in the interstitial space limits the space available for plasma proteins and other macromolecules. This phenomenon, known as interstitial exclusion, is of importance for interstitial fluid volume regulation. Physical/mathematical models are presented for calculating the exclusion of electrically charged and neutral macromolecules that equilibrate in the interstitium under various degrees of hydration. Here, a central hypothesis is that the swelling of highly electrically charged GAGs with increased hydration shields parts of the neutral collagen of the interstitial matrix from interacting with electrically charged macromolecules, such that exclusion of charged macromolecules exhibits change due to steric and charge effects. GAGs are also thought to allow relatively small neutral, but also charged macromolecules neutralized by a very high ionic strength, diffuse into the interior of GAGs, whereas larger macromolecules may not. Thus, in the model, relatively small electrically charged macromolecules, such as human serum albumin, and larger neutral macromolecules such as IgG, will have quite similar total volume exclusion properties in the interstitium. Our results are in agreement with ex vivo and in vivo experiments, and suggest that the charge of GAGs or macromolecular drugs may be targeted to increase the tissue uptake of macromolecular therapeutic agents. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A Unified Model of Cloud-to-Ground Lightning Stroke

NASA Astrophysics Data System (ADS)

Nag, A.; Rakov, V. A.

2014-12-01

The first stroke in a cloud-to-ground lightning discharge is thought to follow (or be initiated by) the preliminary breakdown process which often produces a train of relatively large microsecond-scale electric field pulses. This process is poorly understood and rarely modeled. Each lightning stroke is composed of a downward leader process and an upward return-stroke process, which are usually modeled separately. We present a unified engineering model for computing the electric field produced by a sequence of preliminary breakdown, stepped leader, and return stroke processes, serving to transport negative charge to ground. We assume that a negatively-charged channel extends downward in a stepped fashion through the relatively-high-field region between the main negative and lower positive charge centers and then through the relatively-low-field region below the lower positive charge center. A relatively-high-field region is also assumed to exist near ground. The preliminary breakdown pulse train is assumed to be generated when the negatively-charged channel interacts with the lower positive charge region. At each step, an equivalent current source is activated at the lower extremity of the channel, resulting in a step current wave that propagates upward along the channel. The leader deposits net negative charge onto the channel. Once the stepped leader attaches to ground (upward connecting leader is presently neglected), an upward-propagating return stroke is initiated, which neutralizes the charge deposited by the leader along the channel. We examine the effect of various model parameters, such as step length and current propagation speed, on model-predicted electric fields. We also compare the computed fields with pertinent measurements available in the literature.

Robust scoring functions for protein-ligand interactions with quantum chemical charge models.

PubMed

Wang, Jui-Chih; Lin, Jung-Hsin; Chen, Chung-Ming; Perryman, Alex L; Olson, Arthur J

2011-10-24

Ordinary least-squares (OLS) regression has been used widely for constructing the scoring functions for protein-ligand interactions. However, OLS is very sensitive to the existence of outliers, and models constructed using it are easily affected by the outliers or even the choice of the data set. On the other hand, determination of atomic charges is regarded as of central importance, because the electrostatic interaction is known to be a key contributing factor for biomolecular association. In the development of the AutoDock4 scoring function, only OLS was conducted, and the simple Gasteiger method was adopted. It is therefore of considerable interest to see whether more rigorous charge models could improve the statistical performance of the AutoDock4 scoring function. In this study, we have employed two well-established quantum chemical approaches, namely the restrained electrostatic potential (RESP) and the Austin-model 1-bond charge correction (AM1-BCC) methods, to obtain atomic partial charges, and we have compared how different charge models affect the performance of AutoDock4 scoring functions. In combination with robust regression analysis and outlier exclusion, our new protein-ligand free energy regression model with AM1-BCC charges for ligands and Amber99SB charges for proteins achieve lowest root-mean-squared error of 1.637 kcal/mol for the training set of 147 complexes and 2.176 kcal/mol for the external test set of 1427 complexes. The assessment for binding pose prediction with the 100 external decoy sets indicates very high success rate of 87% with the criteria of predicted root-mean-squared deviation of less than 2 Å. The success rates and statistical performance of our robust scoring functions are only weakly class-dependent (hydrophobic, hydrophilic, or mixed).

Numerical modelling of electrochemical polarization around charged metallic particles

NASA Astrophysics Data System (ADS)

Bücker, Matthias; Undorf, Sabine; Flores Orozco, Adrián; Kemna, Andreas

2017-04-01

We extend an existing analytical model and carry out numerical simulations to study the polarization process around charged metallic particles immersed in an electrolyte solution. Electro-migration and diffusion processes in the electrolyte are described by the Poisson-Nernst-Planck system of partial differential equations. To model the surface charge density, we consider a time- and frequency-invariant electric potential at the particle surface, which leads to the build-up of a static electrical double layer (EDL). Upon excitation by an external electric field at low frequencies, we observe the superposition of two polarization processes. On the one hand, the induced dipole moment on the metallic particle leads to the accumulation of opposite charges in the electrolyte. This charge polarization corresponds to the long-known response of uncharged metallic particles. On the other hand, the unequal cation and anion concentrations in the EDL give rise to a salinity gradient between the two opposite sides of the metallic particle. The resulting concentration polarization enhances the magnitude of the overall polarization response. Furthermore, we use our numerical model to study the effect of relevant model parameters such as surface charge density and ionic strength of the electrolyte on the resulting spectra of the effective conductivity of the composite model system. Our results do not only give interesting new insight into the time-harmonic variation of electric potential and ion concentrations around charged metallic particle. They are also able to reduce incongruities between earlier model predictions and geophysical field and laboratory measurements. Our model thereby improves the general understanding of IP signatures of metallic particles and represents the next step towards a quantitative interpretation of IP imaging results. Part of this research is funded by the Austrian Federal Ministry of Science, Research and Economy under the Raw Materials Initiative.

Surface-Charge-Based Micro-Models--A Solid Foundation for Learning about Direct Current Circuits

ERIC Educational Resources Information Center

Hirvonen, P. E.

2007-01-01

This study explores how the use of a surface-charge-based instructional approach affects introductory university level students' understanding of direct current (dc) circuits. The introduced teaching intervention includes electrostatics, surface-charge-based micro-models that explain the existence of an electric field inside the current-carrying…

Spacecraft Charging and Auroral Boundary Predictions in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2016-01-01

Auroral charging of spacecraft is an important class of space weather impacts on technological systems in low Earth orbit. In order for space weather models to accurately specify auroral charging environments, they must provide the appropriate plasma environment characteristics responsible for charging. Improvements in operational space weather prediction capabilities relevant to charging must be tested against charging observations.

Screening of charged impurities as a possible mechanism for conductance change in graphene gas sensing

NASA Astrophysics Data System (ADS)

Liang, Sang-Zi; Chen, Gugang; Harutyunyan, Avetik R.; Sofo, Jorge O.

2014-09-01

In carbon nanotube and graphene gas sensing, the measured conductance change after the sensor is exposed to target molecules has been traditionally attributed to carrier density change due to charge transfer between the sample and the adsorbed molecule. However, this explanation has many problems when it is applied to graphene: The increased amount of Coulomb impurities should lead to decrease in carrier mobility which was not observed in many experiments, carrier density is controlled by the gate voltage in the experimental setup, and there are inconsistencies in the energetics of the charge transfer. In this paper we explore an alternative mechanism. Charged functional groups and dipolar molecules on the surface of graphene may counteract the effect of charged impurities on the substrate. Because scattering of electrons with these charged impurities has been shown to be the limiting factor in graphene conductivity, this leads to significant changes in the transport behavior. A model for the conductivity is established using the random phase approximation dielectric function of graphene and the first-order Born approximation for scattering. The model predicts optimal magnitudes for the charge and dipole moment which maximally screen a given charged impurity. The dipole screening is shown to be generally weaker than the charge screening although the former becomes more effective with higher gate voltage away from the charge neutrality point. The model also predicts that with increasing amount of adsorbates, the charge impurities eventually become saturated and additional adsorption always lead to decreasing conductivity.

Partial Ionic Character beyond the Pauling Paradigm: Metal Nanoparticles

DOE PAGES

Duanmu, Kaining; Truhlar, Donald G.

2014-11-12

A canonical perspective on the chemical bond is the Pauling paradigm: a bond in a molecule containing only identical atoms has no ionic character. However, we show that homonuclear silver clusters have very uneven charge distributions (for example, the C 2v structure of Ag 4 has a larger dipole moment than formaldehyde or acetone), and we show how to predict the charge distribution from coordination numbers and Hirshfeld charges. The new charge model is validated against Kohn–Sham calculations of dipole moments with four approximations for the exchange–correlation functional. We report Kohn–Sham studies of the binding energies of CO on silvermore » monomer and silver clusters containing 2–18 atoms. We also find that an accurate charge model is essential for understanding the site dependence of binding. In particular we find that atoms with more positive charges tend to have higher binding energies, which can be used for guidance in catalyst modeling and design. Furthermore, the nonuniform charge distribution of silver clusters predisposes the site preference of binding of carbon monoxide, and we conclude that nonuniform charge distributions are an important property for understanding binding of metal nanoparticles in general.« less

Experimental Investigation of Charging Properties of Interstellar Type Silica Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2013-01-01

The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies. These measurements conducted on silica microspheres are qualitatively similar in nature to our previous SEE measurements on lunar Apollo missions dust samples.

Charge-based MOSFET model based on the Hermite interpolation polynomial

NASA Astrophysics Data System (ADS)

Colalongo, Luigi; Richelli, Anna; Kovacs, Zsolt

2017-04-01

An accurate charge-based compact MOSFET model is developed using the third order Hermite interpolation polynomial to approximate the relation between surface potential and inversion charge in the channel. This new formulation of the drain current retains the same simplicity of the most advanced charge-based compact MOSFET models such as BSIM, ACM and EKV, but it is developed without requiring the crude linearization of the inversion charge. Hence, the asymmetry and the non-linearity in the channel are accurately accounted for. Nevertheless, the expression of the drain current can be worked out to be analytically equivalent to BSIM, ACM and EKV. Furthermore, thanks to this new mathematical approach the slope factor is rigorously defined in all regions of operation and no empirical assumption is required.

Asymmetric injection and distribution of space charges in propylene carbonate under impulse voltage

NASA Astrophysics Data System (ADS)

Sima, Wenxia; Chen, Qiulin; Sun, Potao; Yang, Ming; Guo, Hongda; Ye, Lian

2018-05-01

Space charge can distort the electric field in high voltage stressed liquid dielectrics and lead to breakdown. Observing the evolution of space charge in real time and determining the influencing factors are of considerable significance. The spatio-temporal evolution of space charge in propylene carbonate, which is very complex under impulse voltage, was measured in this study through the time-continuous Kerr electro-optic field mapping measurement. We found that the injection charge from a brass electrode displayed an asymmetric effect; that is, the negative charge injection near the cathode lags behind the positive charge injection near the anode. Physical mechanisms, including charge generation and drift, are analyzed, and a voltage-dependent saturated drift rectification model was established to explain the interesting phenomena. Mutual validation of models and our measurement data indicated that a barrier layer, which is similar to metal-semiconductor contact, was formed in the contact interface between the electrode and propylene carbonate and played an important role in the space charge injection.

Electric field soundings through thunderstorms

NASA Technical Reports Server (NTRS)

Marshall, Thomas C.; Rust, W. D.

1991-01-01

Twelve balloon soundings of the electric field in thunderstorms are reported. The maximum magnitude of E in the storms averaged 96 +/-28 kV/m, with the largest being 146 kV/m. The maximum was usually observed between vertically adjacent regions of opposite charge. Using a 1D approximation to Gauss' law, four to ten charge regions in the storms are inferred. The magnitude of the density in the charge regions varied between 0.2 and 13 nC/cu m. The vertical extent of the charge regions ranged from 130 to 2100 m. None of the present 12 storms had charge distributions that fit the long-accepted model of Simpson et al. (1937, 1941) of a lower positive charge, a main negative charge, and an upper positive charge. In addition to regions similar to the Simpson model, the present storms had screening layers at the upper and lower cloud boundaries and extra charge regions, usually in the lower part of the cloud.

Discrete stochastic charging of aggregate grains

NASA Astrophysics Data System (ADS)

Matthews, Lorin S.; Shotorban, Babak; Hyde, Truell W.

2018-05-01

Dust particles immersed in a plasma environment become charged through the collection of electrons and ions at random times, causing the dust charge to fluctuate about an equilibrium value. Small grains (with radii less than 1 μm) or grains in a tenuous plasma environment are sensitive to single additions of electrons or ions. Here we present a numerical model that allows examination of discrete stochastic charge fluctuations on the surface of aggregate grains and determines the effect of these fluctuations on the dynamics of grain aggregation. We show that the mean and standard deviation of charge on aggregate grains follow the same trends as those predicted for spheres having an equivalent radius, though aggregates exhibit larger variations from the predicted values. In some plasma environments, these charge fluctuations occur on timescales which are relevant for dynamics of aggregate growth. Coupled dynamics and charging models show that charge fluctuations tend to produce aggregates which are much more linear or filamentary than aggregates formed in an environment where the charge is stationary.

Theoretical Studies on InGaAs/InAlAs SAGCM Avalanche Photodiodes

NASA Astrophysics Data System (ADS)

Cao, Siyu; Zhao, Yue; ur Rehman, Sajid; Feng, Shuai; Zuo, Yuhua; Li, Chuanbo; Zhang, Lichun; Cheng, Buwen; Wang, Qiming

2018-05-01

In this paper, we provide a detailed insight on InGaAs/InAlAs separate absorption, grading, charge, and multiplication avalanche photodiodes (SAGCM APDs) and a theoretical model of APDs is built. Through theoretical analysis and two-dimensional (2D) simulation, the influence of charge layer and tunneling effect on the APDs is fully understood. The design of charge layer (including doping level and thickness) can be calculated by our predictive model for different multiplication thickness. We find that as the thickness of charge layer increases, the suitable doping level range in charge layer decreases. Compared to thinner charge layer, performance of APD varies significantly via several percent deviations of doping concentrations in thicker charge layer. Moreover, the generation rate ( G btt ) of band-to-band tunnel is calculated, and the influence of tunneling effect on avalanche field was analyzed. We confirm that avalanche field and multiplication factor ( M n ) in multiplication will decrease by the tunneling effect. The theoretical model and analysis are based on InGaAs/InAlAs APD; however, they are applicable to other APD material systems as well.

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.

PubMed

Smalø, Hans S; Astrand, Per-Olof; Jensen, Lasse

2009-07-28

The electronegativity equalization model (EEM) has been combined with a point-dipole interaction model to obtain a molecular mechanics model consisting of atomic charges, atomic dipole moments, and two-atom relay tensors to describe molecular dipole moments and molecular dipole-dipole polarizabilities. The EEM has been phrased as an atom-atom charge-transfer model allowing for a modification of the charge-transfer terms to avoid that the polarizability approaches infinity for two particles at infinite distance and for long chains. In the present work, these shortcomings have been resolved by adding an energy term for transporting charges through individual atoms. A Gaussian distribution is adopted for the atomic charge distributions, resulting in a damping of the electrostatic interactions at short distances. Assuming that an interatomic exchange term may be described as the overlap between two electronic charge distributions, the EEM has also been extended by a short-range exchange term. The result is a molecular mechanics model where the difference of charge transfer in insulating and metallic systems is modeled regarding the difference in bond length between different types of system. For example, the model is capable of modeling charge transfer in both alkanes and alkenes with alternating double bonds with the same set of carbon parameters only relying on the difference in bond length between carbon sigma- and pi-bonds. Analytical results have been obtained for the polarizability of a long linear chain. These results show that the model is capable of describing the polarizability scaling both linearly and nonlinearly with the size of the system. Similarly, a linear chain with an end atom with a high electronegativity has been analyzed analytically. The dipole moment of this model system can either be independent of the length or increase linearly with the length of the chain. In addition, the model has been parametrized for alkane and alkene chains with data from density functional theory calculations, where the polarizability behaves differently with the chain length. For the molecular dipole moment, the same two systems have been studied with an aldehyde end group. Both the molecular polarizability and the dipole moment are well described as a function of the chain length for both alkane and alkene chains demonstrating the power of the presented model.

The Orbit of Water Droplets around Charged Rod

ERIC Educational Resources Information Center

Ferstl, Andrew; Burns, Andrew

2013-01-01

The motion of charges around a centrally charged object is often compared to gravitational orbits (such as satellites around planets). Recently, a video taken by astronaut Don Pettit onboard the International Space Station shows water droplets orbiting a charged knitting needle. Here we attempt to model this motion and estimate the charges on the…

Control of single-electron charging of metallic nanoparticles onto amorphous silicon surface.

PubMed

Weis, Martin; Gmucová, Katarína; Nádazdy, Vojtech; Capek, Ignác; Satka, Alexander; Kopáni, Martin; Cirák, Július; Majková, Eva

2008-11-01

Sequential single-electron charging of iron oxide nanoparticles encapsulated in oleic acid/oleyl amine envelope and deposited by the Langmuir-Blodgett technique onto Pt electrode covered with undoped hydrogenated amorphous silicon film is reported. Single-electron charging (so-called quantized double-layer charging) of nanoparticles is detected by cyclic voltammetry as current peaks and the charging effect can be switched on/off by the electric field in the surface region induced by the excess of negative/positive charged defect states in the amorphous silicon layer. The particular charge states in amorphous silicon are created by the simultaneous application of a suitable bias voltage and illumination before the measurement. The influence of charged states on the electric field in the surface region is evaluated by the finite element method. The single-electron charging is analyzed by the standard quantized double layer model as well as two weak-link junctions model. Both approaches are in accordance with experiment and confirm single-electron charging by tunnelling process at room temperature. This experiment illustrates the possibility of the creation of a voltage-controlled capacitor for nanotechnology.

Model Based Optimal Control, Estimation, and Validation of Lithium-Ion Batteries

NASA Astrophysics Data System (ADS)

Perez, Hector Eduardo

This dissertation focuses on developing and experimentally validating model based control techniques to enhance the operation of lithium ion batteries, safely. An overview of the contributions to address the challenges that arise are provided below. Chapter 1: This chapter provides an introduction to battery fundamentals, models, and control and estimation techniques. Additionally, it provides motivation for the contributions of this dissertation. Chapter 2: This chapter examines reference governor (RG) methods for satisfying state constraints in Li-ion batteries. Mathematically, these constraints are formulated from a first principles electrochemical model. Consequently, the constraints explicitly model specific degradation mechanisms, such as lithium plating, lithium depletion, and overheating. This contrasts with the present paradigm of limiting measured voltage, current, and/or temperature. The critical challenges, however, are that (i) the electrochemical states evolve according to a system of nonlinear partial differential equations, and (ii) the states are not physically measurable. Assuming available state and parameter estimates, this chapter develops RGs for electrochemical battery models. The results demonstrate how electrochemical model state information can be utilized to ensure safe operation, while simultaneously enhancing energy capacity, power, and charge speeds in Li-ion batteries. Chapter 3: Complex multi-partial differential equation (PDE) electrochemical battery models are characterized by parameters that are often difficult to measure or identify. This parametric uncertainty influences the state estimates of electrochemical model-based observers for applications such as state-of-charge (SOC) estimation. This chapter develops two sensitivity-based interval observers that map bounded parameter uncertainty to state estimation intervals, within the context of electrochemical PDE models and SOC estimation. Theoretically, this chapter extends the notion of interval observers to PDE models using a sensitivity-based approach. Practically, this chapter quantifies the sensitivity of battery state estimates to parameter variations, enabling robust battery management schemes. The effectiveness of the proposed sensitivity-based interval observers is verified via a numerical study for the range of uncertain parameters. Chapter 4: This chapter seeks to derive insight on battery charging control using electrochemistry models. Directly using full order complex multi-partial differential equation (PDE) electrochemical battery models is difficult and sometimes impossible to implement. This chapter develops an approach for obtaining optimal charge control schemes, while ensuring safety through constraint satisfaction. An optimal charge control problem is mathematically formulated via a coupled reduced order electrochemical-thermal model which conserves key electrochemical and thermal state information. The Legendre-Gauss-Radau (LGR) pseudo-spectral method with adaptive multi-mesh-interval collocation is employed to solve the resulting nonlinear multi-state optimal control problem. Minimum time charge protocols are analyzed in detail subject to solid and electrolyte phase concentration constraints, as well as temperature constraints. The optimization scheme is examined using different input current bounds, and an insight on battery design for fast charging is provided. Experimental results are provided to compare the tradeoffs between an electrochemical-thermal model based optimal charge protocol and a traditional charge protocol. Chapter 5: Fast and safe charging protocols are crucial for enhancing the practicality of batteries, especially for mobile applications such as smartphones and electric vehicles. This chapter proposes an innovative approach to devising optimally health-conscious fast-safe charge protocols. A multi-objective optimal control problem is mathematically formulated via a coupled electro-thermal-aging battery model, where electrical and aging sub-models depend upon the core temperature captured by a two-state thermal sub-model. The Legendre-Gauss-Radau (LGR) pseudo-spectral method with adaptive multi-mesh-interval collocation is employed to solve the resulting highly nonlinear six-state optimal control problem. Charge time and health degradation are therefore optimally traded off, subject to both electrical and thermal constraints. Minimum-time, minimum-aging, and balanced charge scenarios are examined in detail. Sensitivities to the upper voltage bound, ambient temperature, and cooling convection resistance are investigated as well. Experimental results are provided to compare the tradeoffs between a balanced and traditional charge protocol. Chapter 6: This chapter provides concluding remarks on the findings of this dissertation and a discussion of future work.

Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

PubMed

Li, Xin; Yang, Zhong-Zhi

2005-05-12

We present a potential model for Li(+)-water clusters based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM) that is to take ABEEM charges of the cation and all atoms, bonds, and lone pairs of water molecules into the intermolecular electrostatic interaction term in molecular mechanics. The model allows point charges on cationic site and seven sites of an ABEEM-7P water molecule to fluctuate responding to the cluster geometry. The water molecules in the first sphere of Li(+) are strongly structured and there is obvious charge transfer between the cation and the water molecules; therefore, the charge constraint on the ionic cluster includes the charged constraint on the Li(+) and the first-shell water molecules and the charge neutrality constraint on each water molecule in the external hydration shells. The newly constructed potential model based on ABEEM/MM is first applied to ionic clusters and reproduces gas-phase state properties of Li(+)(H(2)O)(n) (n = 1-6 and 8) including optimized geometries, ABEEM charges, binding energies, frequencies, and so on, which are in fair agreement with those measured by available experiments and calculated by ab initio methods. Prospects and benefits introduced by this potential model are pointed out.

Effect of the surface charge discretization on electric double layers: a Monte Carlo simulation study.

PubMed

Madurga, Sergio; Martín-Molina, Alberto; Vilaseca, Eudald; Mas, Francesc; Quesada-Pérez, Manuel

2007-06-21

The structure of the electric double layer in contact with discrete and continuously charged planar surfaces is studied within the framework of the primitive model through Monte Carlo simulations. Three different discretization models are considered together with the case of uniform distribution. The effect of discreteness is analyzed in terms of charge density profiles. For point surface groups, a complete equivalence with the situation of uniformly distributed charge is found if profiles are exclusively analyzed as a function of the distance to the charged surface. However, some differences are observed moving parallel to the surface. Significant discrepancies with approaches that do not account for discreteness are reported if charge sites of finite size placed on the surface are considered.

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; Giese, Timothy J.

2015-12-21

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion andmore » dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.« less

Modeling Electrostatic Fields Generated by Internal Charging of Materials in Space Radiation Environments

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2011-01-01

Internal charging is a risk to spacecraft in energetic electron environments. DICTAT, NU MIT computational codes are the most widely used engineering tools for evaluating internal charging of insulator materials exposed to these environments. Engineering tools are designed for rapid evaluation of ESD threats, but there is a need for more physics based models for investigating the science of materials interactions with energetic electron environments. Current tools are limited by the physics included in the models and ease of user implementation .... additional development work is needed to improve models.

Battery Energy Storage State-of-Charge Forecasting: Models, Optimization, and Accuracy

DOE PAGES

Rosewater, David; Ferreira, Summer; Schoenwald, David; ...

2018-01-25

Battery energy storage systems (BESS) are a critical technology for integrating high penetration renewable power on an intelligent electrical grid. As limited energy restricts the steady-state operational state-of-charge (SoC) of storage systems, SoC forecasting models are used to determine feasible charge and discharge schedules that supply grid services. Smart grid controllers use SoC forecasts to optimize BESS schedules to make grid operation more efficient and resilient. This study presents three advances in BESS state-of-charge forecasting. First, two forecasting models are reformulated to be conducive to parameter optimization. Second, a new method for selecting optimal parameter values based on operational datamore » is presented. Last, a new framework for quantifying model accuracy is developed that enables a comparison between models, systems, and parameter selection methods. The accuracies achieved by both models, on two example battery systems, with each method of parameter selection are then compared in detail. The results of this analysis suggest variation in the suitability of these models for different battery types and applications. Finally, the proposed model formulations, optimization methods, and accuracy assessment framework can be used to improve the accuracy of SoC forecasts enabling better control over BESS charge/discharge schedules.« less

Battery Energy Storage State-of-Charge Forecasting: Models, Optimization, and Accuracy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosewater, David; Ferreira, Summer; Schoenwald, David

Battery energy storage systems (BESS) are a critical technology for integrating high penetration renewable power on an intelligent electrical grid. As limited energy restricts the steady-state operational state-of-charge (SoC) of storage systems, SoC forecasting models are used to determine feasible charge and discharge schedules that supply grid services. Smart grid controllers use SoC forecasts to optimize BESS schedules to make grid operation more efficient and resilient. This study presents three advances in BESS state-of-charge forecasting. First, two forecasting models are reformulated to be conducive to parameter optimization. Second, a new method for selecting optimal parameter values based on operational datamore » is presented. Last, a new framework for quantifying model accuracy is developed that enables a comparison between models, systems, and parameter selection methods. The accuracies achieved by both models, on two example battery systems, with each method of parameter selection are then compared in detail. The results of this analysis suggest variation in the suitability of these models for different battery types and applications. Finally, the proposed model formulations, optimization methods, and accuracy assessment framework can be used to improve the accuracy of SoC forecasts enabling better control over BESS charge/discharge schedules.« less

Dissociation of doubly charged clusters of lithium acetate: Asymmetric fission and breakdown of the liquid drop model: Dissociation of doubly charged clusters of lithium acetate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shukla, Anil

2016-06-08

Unimolecular and collision-induced dissociation of doubly charged lithium acetate clusters, (CH3COOLi)nLi22+, demonstrated that Coulomb fission via charge separation is the dominant dissociation process with no contribution from the neutral evaporation processes for all such ions from the critical limit to larger cluster ions, although latter process have normally been observed in all earlier studies. These results are clearly in disagreement with the Rayleigh’s liquid drop model that has been used successfully to predict the critical size and explain the fragmentation behavior of multiply charged clusters.

Nanoparticle coagulation in fractionally charged and charge fluctuating dusty plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nunomura, Shota; Kondo, Michio; Shiratani, Masaharu

2008-08-15

The kinetics of nanoparticle coagulation has been studied in fractionally charged and charge fluctuating dusty plasmas. The coagulation occurs when the mutual collision frequency among nanoparticles exceeds their charging and decharging/neutralization frequency. Interestingly, the coagulation is suppressed while a fraction (several percent) of nanoparticles are negatively charged in a plasma, in which stochastic charging plays an important role. A model is developed to predict a phase diagram of the coagulation and its suppression.

Secondary electron generation, emission and transport: Effects on spacecraft charging and NASCAP models

NASA Technical Reports Server (NTRS)

Katz, Ira; Mandell, Myron; Roche, James C.; Purvis, Carolyn

1987-01-01

Secondary electrons control a spacecraft's response to a plasma environment. To accurately simulate spacecraft charging, the NASA Charging Analyzer Program (NASCAP) has mathematical models of the generation, emission and transport of secondary electrons. The importance of each of the processes and the physical basis for each of the NASCAP models are discussed. Calculations are presented which show that the NASCAP formulations are in good agreement with both laboratory and space experiments.

A Physically Based Analytical Model to Describe Effective Excess Charge for Streaming Potential Generation in Water Saturated Porous Media

NASA Astrophysics Data System (ADS)

Guarracino, L.; Jougnot, D.

2018-01-01

Among the different contributions generating self-potential, the streaming potential is of particular interest in hydrogeology for its sensitivity to water flow. Estimating water flux in porous media using streaming potential data relies on our capacity to understand, model, and upscale the electrokinetic coupling at the mineral-solution interface. Different approaches have been proposed to predict streaming potential generation in porous media. One of these approaches is the flux averaging which is based on determining the excess charge which is effectively dragged in the medium by water flow. In this study, we develop a physically based analytical model to predict the effective excess charge in saturated porous media using a flux-averaging approach in a bundle of capillary tubes with a fractal pore size distribution. The proposed model allows the determination of the effective excess charge as a function of pore water ionic concentration and hydrogeological parameters like porosity, permeability, and tortuosity. The new model has been successfully tested against different set of experimental data from the literature. One of the main findings of this study is the mechanistic explanation to the empirical dependence between the effective excess charge and the permeability that has been found by several researchers. The proposed model also highlights the link to other lithological properties, and it is able to reproduce the evolution of effective excess charge with electrolyte concentrations.

Comparison of Three Model Concepts for Streaming Potential in Unsaturated Porous Media

NASA Astrophysics Data System (ADS)

Huisman, J. A.; Satenahalli, P.; Zimmermann, E.; Vereecken, H.

2017-12-01

Streaming potential is the electric potential generated by fluid flow in a charged porous medium. Although streaming potential in saturated conditions is well understood, there still is considerable debate about the adequate modelling of streaming potential signals in unsaturated soil because different concepts are available to estimate the effective excess charge in unsaturated conditions. In particular, some studies have relied on the volumetric excess charge, whereas others proposed to use the flux-averaged excess charge derived from the water retention or relative permeability function. The aim of this study is to compare measured and modelled streaming potential signals for two different flow experiments with sand. The first experiment is a primary gravity drainage of a long column equipped with non-polarizing electrodes and tensiometers, as presented in several previous studies. Expected differences between the three concepts for the effective excess charge are only moderate for this set-up. The second experiment is a primary drainage of a short soil column equipped with non-polarizing electrodes and tensiometers using applied pressure, where differences between the three concepts are expected to be larger. A comparison of the experimental results with a coupled model of streaming potential for 1D flow problems will provide insights in the ability of the three model concepts for effective excess charge to describe observed streaming potentials.

Double ion production in mercury thrusters. M.S. Thesis

NASA Technical Reports Server (NTRS)

Peters, R. R.

1976-01-01

The development of a model which predicts doubly charged ion density is discussed. The accuracy of the model is shown to be good for two different thruster sizes and a total of 11 different cases. The model indicates that in most cases more than 80% of the doubly charged ions are produced from singly charged ions. This result can be used to develop a much simpler model which, along with correlations of the average plasma properties, can be used to determine the doubly charged ion density in ion thrusters with acceptable accuracy. Two different techniques which can be used to reduce the doubly charged ion density while maintaining good thruster operation, are identified as a result of an examination of the simple model. First, the electron density can be reduced and the thruster size then increased to maintain the same propellant utilization. Second, at a fixed thruster size, the plasma density, temperature and energy can be reduced and then to maintain a constant propellant utilization the open area of the grids to neutral propellant loss can be reduced through the use of a small hole accelerator grid.

Complex coacervation of supercharged proteins with polyelectrolytes.

PubMed

Obermeyer, Allie C; Mills, Carolyn E; Dong, Xue-Hui; Flores, Romeo J; Olsen, Bradley D

2016-04-21

Complexation of proteins with polyelectrolytes or block copolymers can lead to phase separation to generate a coacervate phase or self-assembly of coacervate core micelles. However, many proteins do not coacervate at conditions near neutral pH and physiological ionic strength. Here, protein supercharging is used to systematically explore the effect of protein charge on the complex coacervation with polycations. Four model proteins were anionically supercharged to varying degrees as quantified by mass spectrometry. Proteins phase separated with strong polycations when the ratio of negatively charged residues to positively charged residues on the protein (α) was greater than 1.1-1.2. Efficient partitioning of the protein into the coacervate phase required larger α (1.5-2.0). The preferred charge ratio for coacervation was shifted away from charge symmetry for three of the four model proteins and indicated an excess of positive charge in the coacervate phase. The composition of protein and polymer in the coacervate phase was determined using fluorescently labeled components, revealing that several of the coacervates likely have both induced charging and a macromolecular charge imbalance. The model proteins were also encapsulated in complex coacervate core micelles and micelles formed when the protein charge ratio α was greater than 1.3-1.4. Small angle neutron scattering and transmission electron microscopy showed that the micelles were spherical. The stability of the coacervate phase in both the bulk and micelles improved to increased ionic strength as the net charge on the protein increased. The micelles were also stable to dehydration and elevated temperatures.

Quasi-integrability in deformed sine-Gordon models and infinite towers of conserved charges

NASA Astrophysics Data System (ADS)

Blas, Harold; Callisaya, Hector Flores

2018-02-01

We have studied the space-reflection symmetries of some soliton solutions of deformed sine-Gordon models in the context of the quasi-integrability concept. Considering a dual pair of anomalous Lax representations of the deformed model we compute analytically and numerically an infinite number of alternating conserved and asymptotically conserved charges through a modification of the usual techniques of integrable field theories. The charges associated to two-solitons with a definite parity under space-reflection symmetry, i.e. kink-kink (odd parity) and kink-antikink (even parity) scatterings with equal and opposite velocities, split into two infinite towers of conserved and asymptotically conserved charges. For two-solitons without definite parity under space-reflection symmetry (kink-kink and kink-antikink scatterings with unequal and opposite velocities) our numerical results show the existence of the asymptotically conserved charges only. However, we show that in the center-of-mass reference frame of the two solitons the parity symmetries and their associated set of exactly conserved charges can be restored. Moreover, the positive parity breather-like (kink-antikink bound state) solution exhibits a tower of exactly conserved charges and a subset of charges which are periodic in time. We back up our results with extensive numerical simulations which also demonstrate the existence of long lived breather-like states in these models. The time evolution has been simulated by the 4th order Runge-Kutta method supplied with non-reflecting boundary conditions.

Transport of Cryptosporidium parvum Oocysts in Charge Heterogeneous Porous Media: Microfluidics Experiment and Numerical Simulation

NASA Astrophysics Data System (ADS)

Liu, Y.; Meng, X.; Guo, Z.; Zhang, C.; Nguyen, T. H.; Hu, D.; Ji, J.; Yang, X.

2017-12-01

Colloidal attachment on charge heterogeneous grains has significant environmental implications for transport of hazardous colloids, such as pathogens, in the aquifer, where iron, manganese, and aluminium oxide minerals are the major source of surface charge heterogeneity of the aquifer grains. A patchwise surface charge model is often used to describe the surface charge heterogeneity of the grains. In the patchwise model, the colloidal attachment efficiency is linearly correlated with the fraction of the favorable patches (θ=λ(θf - θu)+θu). However, our previous microfluidic study showed that the attachment efficiency of oocysts of Cryptosporidium parvum, a waterborne protozoan parasite, was not linear correlated with the fraction of the favorable patches (λ). In this study, we developed a pore scale model to simulate colloidal transport and attachment on charge heterogeneous grains. The flow field was simulated using the LBM method and colloidal transport and attachment were simulated using the Lagrange particle tracking method. The pore scale model was calibrated with experimental results of colloidal and oocyst transport in microfluidic devices and was then used to simulate oocyst transport in charge heterogeneous porous media under a variety of environmental relative conditions, i.e. the fraction of favorable patchwise, ionic strength, and pH. The results of the pore scale simulations were used to evaluate the effect of surface charge heterogeneity on upscaling of oocyst transport from pore to continuum scale and to develop an applicable correlation between colloidal attachment efficiency and the fraction of the favorable patches.

Study of the top quark electric charge at the CDF experiment (in Slovak)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bartos, Pavol

We report on the measurement of the top quark electric charge using the jet charge tagging method on events containing a single lepton collected by the CDF II detector at Fermilab between February 2002 and February 2010 at the center-of-mass energy √s = 1.96 TeV. There are three main components to this measurement: determining the charge of the W (using the charge of the lepton), pairing the W with the b-jet to ensure that they are from the same top decay branch and finally determining the charge of the b-jet using the Jet Charge algorithm. We found, on a samplemore » of 5.6 fb -1 of data, that the p-value under the standard model hypothesis is equal to 13.4%, while the p-value under the exotic model hypothesis is equal to 0.014%. Using the a priori criteria generally accepted by the CDF collaboration, we can say that the result is consistent with the standard model, while we exclude an exotic quark hypothesis with 95% confidence. Using the Bayesian approach, we obtain for the Bayes factor (2ln(BF)) a value of 19.6, that favors very strongly the SM hypothesis over the XM one. The presented method has the highest sensitivity to the top quark electric charge among the presented so far top quark charge analysis.« less

Phenomenology of the Higgs sector of a Dimension-7 Neutrino Mass Generation Mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Tathagata; Jana, Sudip; Nandi, S.

In this paper, we revisit the dimension-7 neutrino mass generation mechanism based on the addition of an isospinmore » $3/2$ scalar quadruplet and two vector-like iso-triplet leptons to the standard model. We discuss the LHC phenomenology of the charged scalars of this model, complemented by the electroweak precision and lepton flavor violation constraints. We pay particular attention to the triply charged and doubly charged components. We focus on the same-sign-tri-lepton signatures originating from the triply-charged scalars and find a discovery reach of 600 - 950 GeV at 3 ab$$^{-1}$$ of integrated luminosity at the LHC. On the other hand, doubly charged Higgs has been an object of collider searches for a long time, and we show how the present bounds on its mass depend on the particle spectrum of the theory. Strong constraint on the model parameter space can arise from the measured decay rate of the Standard Model Higgs to a pair of photons as well.« less

Spatial variation of permittivity of an electrolyte solution in contact with a charged metal surface: a mini review

PubMed Central

Gongadze, E.; van Rienen, U.; Kralj-Iglič, V.; Iglič, A.

2012-01-01

Contact between a charged metal surface and an electrolyte implies a particular ion distribution near the charged surface, i.e. the electrical double layer. In this mini review, different mean-field models of relative (effective) permittivity are described within a simple lattice model, where the orientational ordering of water dipoles in the saturation regime is taken into account. The Langevin-Poisson-Boltzmann (LPB) model of spatial variation of the relative permittivity for point-like ions is described and compared to a more general Langevin-Bikerman (LB) model of spatial variation of permittivity for finite-sized ions. The Bikerman model and the Poisson-Boltzmann model are derived as limiting cases. It is shown that near the charged surface, the relative permittivity decreases due to depletion of water molecules (volume-excluded effect) and orientational ordering of water dipoles (saturation effect). At the end, the LPB and LB models are generalised by also taking into account the cavity field. PMID:22263808

Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

PubMed

Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

2013-10-28

We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

NASA Astrophysics Data System (ADS)

Vázquez, Héctor; Troisi, Alessandro

2013-11-01

We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

Spacecraft Charging Technology, 1980

NASA Technical Reports Server (NTRS)

1981-01-01

The third Spacecraft Charging Technology Conference proceedings contain 66 papers on the geosynchronous plasma environment, spacecraft modeling, charged particle environment interactions with spacecraft, spacecraft materials characterization, and satellite design and testing. The proceedings is a compilation of the state of the art of spacecraft charging and environmental interaction phenomena.

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.

PubMed

Bardhan, Jaydeep P; Jungwirth, Pavel; Makowski, Lee

2012-09-28

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular "linear response" model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

PubMed Central

Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee

2012-01-01

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular “linear response” model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution). PMID:23020318

Lightning Charge Retrievals: Dimensional Reduction, LDAR Constraints, and a First Comparison w/ LIS Satellite Data

NASA Technical Reports Server (NTRS)

Koshak, William; Krider, E. Philip; Murray, Natalie; Boccippio, Dennis

2007-01-01

A "dimensional reduction" (DR) method is introduced for analyzing lightning field changes whereby the number of unknowns in a discrete two-charge model is reduced from the standard eight to just four. The four unknowns are found by performing a numerical minimization of a chi-squared goodness-of-fit function. At each step of the minimization, an Overdetermined Fixed Matrix (OFM) method is used to immediately retrieve the best "residual source". In this way, all 8 parameters are found, yet a numerical search of only 4 parameters is required. The inversion method is applied to the understanding of lightning charge retrievals. The accuracy of the DR method has been assessed by comparing retrievals with data provided by the Lightning Detection And Ranging (LDAR) instrument. Because lightning effectively deposits charge within thundercloud charge centers and because LDAR traces the geometrical development of the lightning channel with high precision, the LDAR data provides an ideal constraint for finding the best model charge solutions. In particular, LDAR data can be used to help determine both the horizontal and vertical positions of the model charges, thereby eliminating dipole ambiguities. The results of the LDAR-constrained charge retrieval method have been compared to the locations of optical pulses/flash locations detected by the Lightning Imaging Sensor (LIS).

Charge movement in a fast twitch skeletal muscle from rat.

PubMed

Simon, B J; Beam, K G

1983-02-01

Voltage-dependent charge movement in the rat omohyoid muscle was investigated using the three microelectrode voltage clamp technique. The charge that moved during a depolarization from the holding potential (-90 mV) to the test potential, V, increased with increasing V, saturating around 0 mV. The charge vs. voltage relationship was well fitted by Q = Q(max)/{1 + exp[-(V - V)/k]}, with Q(max) = 28.5 nC/muF, V = -34.2 mV, and k = 8.7 mV. Repolarization of the fiber from the test potential back to the holding potential caused an equal but opposite amount of charge to move. The kinetics of ON charge movement could be well described by a model developed for frog muscle by Horowicz and Schneider (1981b), which suggests that rat and frog charge movements are similar. This model failed to describe the kinetics of OFF charge movement for steps in potential from 0 mV to test potentials of -10 to -90 mV. OFF-charge movement rose to a peak more slowly and decayed more slowly than predicted by the theory.

Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system

NASA Astrophysics Data System (ADS)

Kong, Fantai; Longo, Roberto C.; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

2017-11-01

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO2. A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li2CoO2 and Li-deficient LiCo2O4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.

Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.

PubMed

Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

2017-11-29

To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.

Extended charge banking model of dual path shocks for implantable cardioverter defibrillators

PubMed Central

Dosdall, Derek J; Sweeney, James D

2008-01-01

Background Single path defibrillation shock methods have been improved through the use of the Charge Banking Model of defibrillation, which predicts the response of the heart to shocks as a simple resistor-capacitor (RC) circuit. While dual path defibrillation configurations have significantly reduced defibrillation thresholds, improvements to dual path defibrillation techniques have been limited to experimental observations without a practical model to aid in improving dual path defibrillation techniques. Methods The Charge Banking Model has been extended into a new Extended Charge Banking Model of defibrillation that represents small sections of the heart as separate RC circuits, uses a weighting factor based on published defibrillation shock field gradient measures, and implements a critical mass criteria to predict the relative efficacy of single and dual path defibrillation shocks. Results The new model reproduced the results from several published experimental protocols that demonstrated the relative efficacy of dual path defibrillation shocks. The model predicts that time between phases or pulses of dual path defibrillation shock configurations should be minimized to maximize shock efficacy. Discussion Through this approach the Extended Charge Banking Model predictions may be used to improve dual path and multi-pulse defibrillation techniques, which have been shown experimentally to lower defibrillation thresholds substantially. The new model may be a useful tool to help in further improving dual path and multiple pulse defibrillation techniques by predicting optimal pulse durations and shock timing parameters. PMID:18673561

Model for the Operation of a Monolayer MoS2 Thin-Film Transistor with Charges Trapped near the Channel Interface

NASA Astrophysics Data System (ADS)

Hur, Ji-Hyun; Park, Junghak; Kim, Deok-kee; Jeon, Sanghun

2017-04-01

We propose a model that describes the operation characteristics of a two-dimensional electron gas (2DEG) in a monolayer transition-metal dichalcogenide thin-film transistor (TFT) having trapped charges near the channel interface. We calculate the drift mobility of the carriers scattered by charged defects located in the channel or near the channel interfaces. The calculated drift mobility is a function of the 2DEG areal density of interface traps. Finally, we calculate the model transfer (ID-VG S ) and output (ID-VS D ) characteristics and verify them by comparing with the experimental results performed with monolayer MoS2 TFTs. We find the modeled results to be excellently consistent with the experiments. This proposed model can be utilized for measuring the interface-trapped charge and trap site densities from the measured transfer curves directly, avoiding more complicated and expensive measurement methods.

Computational models of an inductive power transfer system for electric vehicle battery charge

NASA Astrophysics Data System (ADS)

Anele, A. O.; Hamam, Y.; Chassagne, L.; Linares, J.; Alayli, Y.; Djouani, K.

2015-09-01

One of the issues to be solved for electric vehicles (EVs) to become a success is the technical solution of its charging system. In this paper, computational models of an inductive power transfer (IPT) system for EV battery charge are presented. Based on the fundamental principles behind IPT systems, 3 kW single phase and 22 kW three phase IPT systems for Renault ZOE are designed in MATLAB/Simulink. The results obtained based on the technical specifications of the lithium-ion battery and charger type of Renault ZOE show that the models are able to provide the total voltage required by the battery. Also, considering the charging time for each IPT model, they are capable of delivering the electricity needed to power the ZOE. In conclusion, this study shows that the designed computational IPT models may be employed as a support structure needed to effectively power any viable EV.

The Design of a 100 GHz CARM (Cyclotron Auto-Resonance Maser) Oscillator Experiment

DTIC Science & Technology

1988-09-14

pulsed-power system must be considered. A model of the voltage pulse that consists of a linear voltage rise from zero to the operating voltage...to vary as the voltage to the 3/2 power in order to model space-charge limited flow from a relativistic diode.. As the current rises in the pulse, the...distribution due to a space-charge-limited, laminar flow of electrons based on a one-dimensional, planar, relativistic model . From the charge distribution

Effect of surface charge of immortalized mouse cerebral endothelial cell monolayer on transport of charged solutes.

PubMed

Yuan, Wei; Li, Guanglei; Gil, Eun Seok; Lowe, Tao Lu; Fu, Bingmei M

2010-04-01

Charge carried by the surface glycocalyx layer (SGL) of the cerebral endothelium has been shown to significantly modulate the permeability of the blood-brain barrier (BBB) to charged solutes in vivo. The cultured monolayer of bEnd3, an immortalized mouse cerebral endothelial cell line, is becoming a popular in vitro BBB model due to its easy growth and maintenance of many BBB characteristics over repeated passages. To test whether the SGL of bEnd3 monolayer carries similar charge as that in the intact BBB and quantify this charge, which can be characterized by the SGL thickness (L(f)) and charge density (C(mf)), we measured the solute permeability of bEnd3 monolayer to neutral solutes and to solutes with similar size but opposite charges: negatively charged alpha-lactalbumin (-11) and positively charged ribonuclease (+3). Combining the measured permeability data with a transport model across the cell monolayer, we predicted the L(f) and the C(mf) of bEnd3 monolayer, which is approximately 160 nm and approximately 25 mEq/L, respectively. We also investigated whether orosomucoid, a plasma glycoprotein modulating the charge of the intact BBB, alters the charge of bEnd3 monolayer. We found that 1 mg/mL orosomucoid would increase SGL charge density of bEnd3 monolayer to approximately 2-fold of its control value.

Anomaly-free models for flavour anomalies

NASA Astrophysics Data System (ADS)

Ellis, John; Fairbairn, Malcolm; Tunney, Patrick

2018-03-01

We explore the constraints imposed by the cancellation of triangle anomalies on models in which the flavour anomalies reported by LHCb and other experiments are due to an extra U(1)^' gauge boson Z^' . We assume universal and rational U(1)^' charges for the first two generations of left-handed quarks and of right-handed up-type quarks but allow different charges for their third-generation counterparts. If the right-handed charges vanish, cancellation of the triangle anomalies requires all the quark U(1)^' charges to vanish, if there are either no exotic fermions or there is only one Standard Model singlet dark matter (DM) fermion. There are non-trivial anomaly-free models with more than one such `dark' fermion, or with a single DM fermion if right-handed up-type quarks have non-zero U(1)^' charges. In some of the latter models the U(1)^' couplings of the first- and second-generation quarks all vanish, weakening the LHC Z^' constraint, and in some other models the DM particle has purely axial couplings, weakening the direct DM scattering constraint. We also consider models in which anomalies are cancelled via extra vector-like leptons, showing how the prospective LHC Z^' constraint may be weakened because the Z^' → μ ^+ μ ^- branching ratio is suppressed relative to other decay modes.

New mechanisms of macroion-induced disintegration of charged droplets

NASA Astrophysics Data System (ADS)

Consta, Styliani; Oh, Myong In; Malevanets, Anatoly

2016-10-01

Molecular modeling has revealed that the presence of charged macromolecules (macroions) in liquid droplets dramatically changes the pathways of droplet fission. These mechanisms are not captured by the traditional theories such as ion-evaporation and charge-residue models. We review the general mechanisms by which macroions emerge from droplets and the factors that determine the droplet fission. These mechanisms include counter-intuitive ;star; droplet formations and extrusion of linear macroions from droplets. These findings may play a direct role in determining macromolecule charge states in electrospray mass spectrometry experiments.

Simple Pencil-and-Paper Notation for Representing Electrical Charge States

NASA Astrophysics Data System (ADS)

Morse, Robert A.

2017-11-01

In Benjamin Franklin's one fluid theory of electrification, ordinary unelectrified matter consisted of a matrix of matter suffused with a certain amount of "electrical fluid." Electrical effects were due to an excess or deficit of electrical fluid, hence the terms positive and negative. Before the development of a modern view of the atom, diagrams showing charged objects would simply have "+" or "-" signs to indicate the charged state. As physicists we know how to interpret these diagrams and understand what they are telling us about the underlying atomic model of charging. However, novice students may not readily make the connection between the atomic model, in which a charged solid object either gains or loses electrons but does not gain or lose positive charges. Furthermore, when isolated objects become charged, the total number of electrons must be accounted for as charge is a conserved quantity. To really understand the changes that occur in charging by contact, conduction, or induction, it is useful for students to visually represent the processes in a way that emphasizes the atomicity of the processes, including the induced polarization of objects, and the requirement that charge be conserved.

Energetics and Self-Assembly of Amphipathic Peptide Pores in Lipid Membranes

PubMed Central

Zemel, Assaf; Fattal, Deborah R.; Ben-Shaul, Avinoam

2003-01-01

We present a theoretical study of the energetics, equilibrium size, and size distribution of membrane pores composed of electrically charged amphipathic peptides. The peptides are modeled as cylinders (mimicking α-helices) carrying different amounts of charge, with the charge being uniformly distributed over a hydrophilic face, defined by the angle subtended by polar amino acid residues. The free energy of a pore of a given radius, R, and a given number of peptides, s, is expressed as a sum of the peptides' electrostatic charging energy (calculated using Poisson-Boltzmann theory), and the lipid-perturbation energy associated with the formation of a membrane rim (which we model as being semitoroidal) in the gap between neighboring peptides. A simple phenomenological model is used to calculate the membrane perturbation energy. The balance between the opposing forces (namely, the radial free energy derivatives) associated with the electrostatic free energy that favors large R, and the membrane perturbation term that favors small R, dictates the equilibrium properties of the pore. Systematic calculations are reported for circular pores composed of various numbers of peptides, carrying different amounts of charge (1–6 elementary, positive charges) and characterized by different polar angles. We find that the optimal R's, for all (except, possibly, very weakly) charged peptides conform to the “toroidal” pore model, whereby a membrane rim larger than ∼1 nm intervenes between neighboring peptides. Only weakly charged peptides are likely to form “barrel-stave” pores where the peptides essentially touch one another. Treating pore formation as a two-dimensional self-assembly phenomenon, a simple statistical thermodynamic model is formulated and used to calculate pore size distributions. We find that the average pore size and size polydispersity increase with peptide charge and with the amphipathic polar angle. We also argue that the transition of peptides from the adsorbed to the inserted (membrane pore) state is cooperative and thus occurs rather abruptly upon a change in ambient conditions. PMID:12668433

Battery charging and discharging research based on the interactive technology of smart grid and electric vehicle

NASA Astrophysics Data System (ADS)

Zhang, Mingyang

2018-06-01

To further study the bidirectional flow problem of V2G (Vehicle to Grid) charge and discharge motor, the mathematical model of AC/DC converter and bi-directional DC/DC converter was established. Then, lithium battery was chosen as the battery of electric vehicle and its mathematical model was established. In order to improve the service life of lithium battery, bidirectional DC/DC converter adopted constant current and constant voltage control strategy. In the initial stage of charging, constant current charging was adopted with current single closed loop control. After reaching a certain value, voltage was switched to constant voltage charging controlled by voltage and current. Subsequently, the V2G system simulation model was built in MATLAB/Simulink. The simulation results verified the correctness of the control strategy and showed that when charging, constant current and constant voltage charging was achieved, the grid side voltage and current were in the same phase, and the power factor was about 1. When discharging, the constant current discharge was applied, and the grid voltage and current phase difference was r. To sum up, the simulation results are correct and helpful.

Charge transfer and charge localization in extended radical cations: Investigation of model molecules for peptides

NASA Astrophysics Data System (ADS)

Weinkauf, Rainer; Lehrer, Florian

1998-12-01

Molecules consisting of a flexible tail and an aromatic chromophore are used as model systems to understand the situation of a single chromophore in a small peptide. Their S0-S1 resonant multiphoton ionization (REMPI) spectra show, that in neutral molecules the tail-chromophore interaction is weak and electronic excitation is localized at the chromophore. For molecules, where the ionization energy of the tail is considerable higher than that of the chromophore, by high resolution REMPI photoelectron spectroscopy we find the charge to be localized on the aromatic chromophore. This scheme also in suitable peptides allows local ionization at the aromatic chromophore. An estimate for various charge positions in peptide chains, however, shows, that for most of the amino acids electron hole positions in the nitrogen and oxygen "lone pair" orbitals of the peptide bond are nearly degenerate. REMPI photoelectron spectra of phenylethylamine, which as a model system contains such two degenerate charge positions, show small energetic shift of the ionization energy but strong geometry changes upon electron removal. This result is interpreted as direct ionization into a mixed charge delocalized state. Consequences for the charge transfer mechanism in peptides are discussed.

Nuclear charge radii: density functional theory meets Bayesian neural networks

NASA Astrophysics Data System (ADS)

Utama, R.; Chen, Wei-Chia; Piekarewicz, J.

2016-11-01

The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. The aim of this study is to explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonstrated the ability of the BNN approach to significantly increase the accuracy of nuclear models in the predictions of nuclear charge radii. However, as many before us, we failed to uncover the underlying physics behind the intriguing behavior of charge radii along the calcium isotopic chain.

Stackelberg Game Model of Wind Farm and Electric Vehicle Battery Switch Station

NASA Astrophysics Data System (ADS)

Jiang, Zhe; Li, Zhimin; Li, Wenbo; Wang, Mingqiang; Wang, Mengxia

2017-05-01

In this paper, a cooperation method between wind farm and Electric vehicle battery switch station (EVBSS) was proposed. In the pursuit of maximizing their own benefits, the cooperation between wind farm and EVBSS was formulated as a Stackelberg game model by treating them as decision makers in different status. As the leader, wind farm will determine the charging/discharging price to induce the charging and discharging behavior of EVBSS reasonably. Through peak load shifting, wind farm could increase its profits by selling more wind power to the power grid during time interval with a higher purchase price. As the follower, EVBSS will charge or discharge according to the price determined by wind farm. Through optimizing the charging /discharging strategy, EVBSS will try to charge with a lower price and discharge with a higher price in order to increase its profits. Since the possible charging /discharging strategy of EVBSS is known, the wind farm will take the strategy into consideration while deciding the charging /discharging price, and will adjust the price accordingly to increase its profits. The case study proved that the proposed cooperation method and model were feasible and effective.

Distinct cerebellar foliation anomalies in a CHD7 haploinsufficient mouse model of CHARGE syndrome

PubMed Central

Whittaker, Danielle E.; Kasah, Sahrunizam; Donovan, Alex P. A.; Ellegood, Jacob; Riegman, Kimberley L. H.; Volk, Holger A.; McGonnell, Imelda; Lerch, Jason P.

2017-01-01

Mutations in the gene encoding the ATP dependent chromatin‐remodeling factor, CHD7 are the major cause of CHARGE (Coloboma, Heart defects, Atresia of the choanae, Retarded growth and development, Genital‐urinary anomalies, and Ear defects) syndrome. Neurodevelopmental defects and a range of neurological signs have been identified in individuals with CHARGE syndrome, including developmental delay, lack of coordination, intellectual disability, and autistic traits. We previously identified cerebellar vermis hypoplasia and abnormal cerebellar foliation in individuals with CHARGE syndrome. Here, we report mild cerebellar hypoplasia and distinct cerebellar foliation anomalies in a Chd7 haploinsufficient mouse model. We describe specific alterations in the precise spatio‐temporal sequence of fissure formation during perinatal cerebellar development responsible for these foliation anomalies. The altered cerebellar foliation pattern in Chd7 haploinsufficient mice show some similarities to those reported in mice with altered Engrailed, Fgf8 or Zic1 gene expression and we propose that mutations or polymorphisms in these genes may modify the cerebellar phenotype in CHARGE syndrome. Our findings in a mouse model of CHARGE syndrome indicate that a careful analysis of cerebellar foliation may be warranted in patients with CHARGE syndrome, particularly in patients with cerebellar hypoplasia and developmental delay. PMID:29168327

Experimental and Theoretical Investigations of Charged Phospholipid Bilayers.

NASA Astrophysics Data System (ADS)

Graham, Ian Stanley

1987-09-01

Lipid systems containing charged species are examined by both experiment and theory. Experimental studies of the mixing of phosphatidylcholine or phosphatidylethanolamine with phosphatidic acid show that calcium induces fast ( <=q1s) phase separation of these otherwise miscible systems, and that this can occur in an isolated bilayer. Ionogenic behaviour is theoretically investigated using a new electrolyte model which explicitly includes both the solvent and particle sizes, and a binding model which uses Guggenheim combinatorics to treat non 1-1 binding stoichiometries. This work predicts a reduced dielectric constant near charged surfaces and strong repulsive forces between closely spaced (<15A) surfaces. A reanalysis of data from charged monolayers experiments indicates (1) that the new electrolyte model describes double layer behaviour at high surface charge densities better than the traditional Derjaguin - Landau - Verwey - Overbeek (DLVO) theory, (2) that calcium and magnesium bind to phosphatidylserine monolayers with a 1-1 stoichiometry.

Simulation of a cascaded longitudinal space charge amplifier for coherent radiation generation

DOE PAGES

Halavanau, A.; Piot, P.

2016-03-03

Longitudinal space charge (LSC) effects are generally considered as harmful in free-electron lasers as they can seed unfavorable energy modulations that can result in density modulations with associated emittance dilution. It was pointed out, however, that such \\micro-bunching instabilities" could be potentially useful to support the generation of broadband coherent radiation. Therefore there has been an increasing interest in devising accelerator beam lines capable of controlling LSC induced density modulations. In the present paper we augment these previous investigations by combining a grid-less space charge algorithm with the popular particle-tracking program elegant. This high-fidelity model of the space charge ismore » used to benchmark conventional LSC models. We then employ the developed model to optimize the performance of a cascaded longitudinal space charge amplifier using beam parameters comparable to the ones achievable at Fermilab Accelerator Science & Technology (FAST) facility currently under commissioning at Fermilab.« less

Charge loss (or the lack thereof) for AdS black holes

NASA Astrophysics Data System (ADS)

Ong, Yen Chin; Chen, Pisin

2014-06-01

The evolution of evaporating charged black holes is complicated to model in general, but is nevertheless important since the hints to the Information Loss Paradox and its recent firewall incarnation may lie in understanding more generic geometries than that of Schwarzschild spacetime. Fortunately, for sufficiently large asymptotically flat Reissner-Nordström black holes, the evaporation process can be modeled via a system of coupled linear ordinary differential equations, with charge loss rate governed by Schwinger pair-production process. The same model can be generalized to study the evaporation of AdS Reissner-Nordström black holes with flat horizon. It was recently found that such black holes always evolve towards extremality since charge loss is inefficient. This property is completely opposite to the asymptotically flat case in which the black hole eventually loses its charges and tends towards Schwarzschild limit. We clarify the underlying reason for this different behavior.

Two-dimensiosnal electron beam charging model for polymer films. M.S. Thesis; [spacecraft charging, geosynchronous satellites

NASA Technical Reports Server (NTRS)

Reeves, R. D.; Balmain, K. G.

1981-01-01

A two dimensional model was developed to describe the charging of thin polymer films exposed to a uniform mon-energetic electron beam. The study was motivated by observed anomalous behavior of geosynchronous satellites which was attributed to electrical discharges associated with the differential charging of satellite surfaces of magnetospheric electrons. Electric fields both internal and external to the irradiated specimen were calculated at steady state in order to identify regions of high electrical stress. Particular emphasis was placed on evaluating the charging characteristics near the material's edge. The model was used to identify and quantify the effects of some of the experimental parameters notably: beam energy; beam angle of incidence; beam current density; material thickness; and material width. Simulations of the following situations were also conducted: positive or negative precharging over part of the surface; a central gap in the material; and a discontinuity in the material's thickness.

Differential photoelectric charging of nonconducting surfaces in space. [on sunlit strip

NASA Technical Reports Server (NTRS)

Pelizzari, M. A.; Criswell, D. R.

1978-01-01

The photoelectric charging caused by an infinitely long strip of sunlight across a nonconducting plane is studied by use of a model which contains an electrical cutoff radius, and the results of numerical calculations are presented. The model simulates charging of a sunlit area with dimensions equal to the strip's width, exposed to a plasma with a comparatively large Debye length. Uniform potential is quickly established on a uniformly sunlit strip as a result of charge redistribution by low-energy photoelectrons. The results are in accord with a theoretical surface conductivity derived for photoelectron sheaths above highly charged sunlit areas. The surface potential, which drops sharply across the sunlight-shadow boundary, is discussed.

Differential geometry based solvation model. III. Quantum formulation

PubMed Central

Chen, Zhan; Wei, Guo-Wei

2011-01-01

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models which allow the solvent-solute interface to be determined by the variation of a total free energy functional. Atomic fixed partial charges (point charges) are used in our earlier models, which depends on existing molecular mechanical force field software packages for partial charge assignments. As most force field models are parameterized for a certain class of molecules or materials, the use of partial charges limits the accuracy and applicability of our earlier models. Moreover, fixed partial charges do not account for the charge rearrangement during the solvation process. The present work proposes a differential geometry based multiscale solvation model which makes use of the electron density computed directly from the quantum mechanical principle. To this end, we construct a new multiscale total energy functional which consists of not only polar and nonpolar solvation contributions, but also the electronic kinetic and potential energies. By using the Euler-Lagrange variation, we derive a system of three coupled governing equations, i.e., the generalized Poisson-Boltzmann equation for the electrostatic potential, the generalized Laplace-Beltrami equation for the solvent-solute boundary, and the Kohn-Sham equations for the electronic structure. We develop an iterative procedure to solve three coupled equations and to minimize the solvation free energy. The present multiscale model is numerically validated for its stability, consistency and accuracy, and is applied to a few sets of molecules, including a case which is difficult for existing solvation models. Comparison is made to many other classic and quantum models. By using experimental data, we show that the present quantum formulation of our differential geometry based multiscale solvation model improves the prediction of our earlier models, and outperforms some explicit solvation model. PMID:22112067

Phase transitions and spatially ordered counterion association in ionic-lipid membranes: a statistical model.

PubMed

Tamashiro, M N; Barbetta, C; Germano, R; Henriques, V B

2011-09-01

We propose a statistical model to account for the gel-fluid anomalous phase transitions in charged bilayer- or lamellae-forming ionic lipids. The model Hamiltonian comprises effective attractive interactions to describe neutral-lipid membranes as well as the effect of electrostatic repulsions of the discrete ionic charges on the lipid headgroups. The latter can be counterion dissociated (charged) or counterion associated (neutral), while the lipid acyl chains may be in gel (low-temperature or high-lateral-pressure) or fluid (high-temperature or low-lateral-pressure) states. The system is modeled as a lattice gas with two distinct particle types--each one associated, respectively, with the polar-headgroup and the acyl-chain states--which can be mapped onto an Ashkin-Teller model with the inclusion of cubic terms. The model displays a rich thermodynamic behavior in terms of the chemical potential of counterions (related to added salt concentration) and lateral pressure. In particular, we show the existence of semidissociated thermodynamic phases related to the onset of charge order in the system. This type of order stems from spatially ordered counterion association to the lipid headgroups, in which charged and neutral lipids alternate in a checkerboard-like order. Within the mean-field approximation, we predict that the acyl-chain order-disorder transition is discontinuous, with the first-order line ending at a critical point, as in the neutral case. Moreover, the charge order gives rise to continuous transitions, with the associated second-order lines joining the aforementioned first-order line at critical end points. We explore the thermodynamic behavior of some physical quantities, like the specific heat at constant lateral pressure and the degree of ionization, associated with the fraction of charged lipid headgroups.

Formal Valence, 3 d Occupation, and Charge Ordering Transitions

NASA Astrophysics Data System (ADS)

Pickett, Warren

2014-03-01

The metal-insulator transition (MIT), discovered by Verwey in the late 1930s, has been thought to be one of the best understood of MITs, the other ones being named after Wigner, Peierls, Mott, and Anderson. Continuing work on these transitions finds in some cases less and less charge to order, raising the fundamental question of just where the entropy is coming from, and just what is ordering. To provide insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation, I will (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new theoretical results for the rare earth nickelates (viz. YNiO3), the putative charge ordering compound AgNiO2, and the dual charge state insulator AgO, and (3) analyze cationic occupations of actual (not formal) charge, and work to reconcile the conundrums that arise. Several of the clearest cases of charge ordering transitions involve no disproportion; moreover, the experimental data used to support charge ordering can be accounted for within density functional based calculations that contain no charge transfer The challenge of modeling charge ordering transitions with model Hamiltonians will be discussed. Acknowledgment: Y. Quan, V. Pardo. Supported by NSF award DMR-1207622-0.

Charging of nanoparticles in stationary plasma in a gas aggregation cluster source

NASA Astrophysics Data System (ADS)

Blažek, J.; Kousal, J.; Biederman, H.; Kylián, O.; Hanuš, J.; Slavínská, D.

2015-10-01

Clusters that grow into nanoparticles near the magnetron target of the gas aggregation cluster source (GAS) may acquire electric charge by collecting electrons and ions or through other mechanisms like secondary- or photo-electron emissions. The region of the GAS close to magnetron may be considered as stationary plasma. The steady state charge distribution on nanoparticles can be determined by means of three possible models—fluid model, kinetic model and model employing Monte Carlo simulations—of cluster charging. In the paper the mathematical and numerical aspects of these models are analyzed in detail and close links between them are clarified. Among others it is shown that Monte Carlo simulation may be considered as a particular numerical technique of solving kinetic equations. Similarly the equations of the fluid model result, after some approximation, from averaged kinetic equations. A new algorithm solving an in principle unlimited set of kinetic equations is suggested. Its efficiency is verified on physical models based on experimental input data.

Intelligent electric vehicle charging: Rethinking the valley-fill

NASA Astrophysics Data System (ADS)

Valentine, Keenan; Temple, William G.; Zhang, K. Max

This study proposes an intelligent PEV charging scheme that significantly reduces power system cost while maintaining reliability compared to the widely discussed valley-fill method of aggregated charging in the early morning. This study considers optimal PEV integration into the New York Independent System Operator's (NYISO) day-ahead and real-time wholesale energy markets for 21 days in June, July, and August of 2006, a record-setting summer for peak load. NYISO market and load data is used to develop a statistical Locational Marginal Price (LMP) and wholesale energy cost model. This model considers the high cost of ramping generators at peak-load and the traditional cost of steady-state operation, resulting in a framework with two competing cost objectives. Results show that intelligent charging assigns roughly 80% of PEV load to valley hours to take advantage of low steady-state cost, while placing the remaining 20% equally at shoulder and peak hours to reduce ramping cost. Compared to unregulated PEV charging, intelligent charging reduces system cost by 5-16%; a 4-9% improvement over the flat valley-fill approach. Moreover, a Charge Flexibility Constraint (CFC), independent of market modeling, is constructed from a vehicle-at-home profile and the mixture of Level 1 and Level 2 charging infrastructure. The CFC is found to severely restrict the ability to charge vehicles during the morning load valley. This study further shows that adding more Level 2 chargers without regulating PEV charging will significantly increase wholesale energy cost. Utilizing the proposed intelligent PEV charging method, there is a noticeable reduction in system cost if the penetration of Level 2 chargers is increased from 70/30 to 50/50 (Level 1/Level 2). However, the system benefit is drastically diminished for higher penetrations of Level 2 chargers.

Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes.

PubMed

Xu, Jingjie; Xie, Yan; Lu, Benzhuo; Zhang, Linbo

2016-08-25

The Debye-Hückel limiting law is used to study the binding kinetics of substrate-enzyme system as well as to estimate the reaction rate of a electrostatically steered diffusion-controlled reaction process. It is based on a linearized Poisson-Boltzmann model and known for its accurate predictions in dilute solutions. However, the substrate and product particles are in nonequilibrium states and are possibly charged, and their contributions to the total electrostatic field cannot be explicitly studied in the Poisson-Boltzmann model. Hence the influences of substrate and product on reaction rate coefficient were not known. In this work, we consider all the charged species, including the charged substrate, product, and mobile salt ions in a Poisson-Nernst-Planck model, and then compare the results with previous work. The results indicate that both the charged substrate and product can significantly influence the reaction rate coefficient with different behaviors under different setups of computational conditions. It is interesting to find that when substrate and product are both considered, under an overall neutral boundary condition for all the bulk charged species, the computed reaction rate kinetics recovers a similar Debye-Hückel limiting law again. This phenomenon implies that the charged product counteracts the influence of charged substrate on reaction rate coefficient. Our analysis discloses the fact that the total charge concentration of substrate and product, though in a nonequilibrium state individually, obeys an equilibrium Boltzmann distribution, and therefore contributes as a normal charged ion species to ionic strength. This explains why the Debye-Hückel limiting law still works in a considerable range of conditions even though the effects of charged substrate and product particles are not specifically and explicitly considered in the theory.

Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules

PubMed Central

Nims, Robert J.; Maas, Steve; Weiss, Jeffrey A.

2014-01-01

Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio (www.febio.org). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the influence of nutrient availability on the evolution of inhomogeneous tissue composition and mechanical properties, the evolution of construct dimensions with growth, the influence of solute and solid matrix electric charge on the transport of cytokines, the influence of binding kinetics on transport, the influence of loading on binding kinetics, and the differential growth response to dynamically loaded versus free-swelling culture conditions. PMID:24558059

Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules.

PubMed

Ateshian, Gerard A; Nims, Robert J; Maas, Steve; Weiss, Jeffrey A

2014-10-01

Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio ( www.febio.org ). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the influence of nutrient availability on the evolution of inhomogeneous tissue composition and mechanical properties, the evolution of construct dimensions with growth, the influence of solute and solid matrix electric charge on the transport of cytokines, the influence of binding kinetics on transport, the influence of loading on binding kinetics, and the differential growth response to dynamically loaded versus free-swelling culture conditions.

Dynamics of a lightning corona sheath—A constant field approach using the generalized traveling current source return stroke model

NASA Astrophysics Data System (ADS)

Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Radosavljevic, Radovan; Osmokrovic, Predrag

2012-11-01

A generalized lightning traveling current source return stroke model has been used to examine the characteristics of the lightning channel corona sheath surrounding a thin channel core. A model of the lightning channel consisting of a charged corona sheath and a narrow, highly conducting central core that conducts the main current flow is assumed. Strong electric field, with a predominant radial direction, has been created during the return stroke between the channel core and the outer channel sheath containing the negative charge. The return stroke process is modeled with the positive charge coming from the channel core discharging the negative leader charge in the corona sheath. The corona sheath model that predicts the charge motion in the sheath is used to derive the expressions of the sheath radius vs. time during the return stroke. According to the corona sheath model proposed earlier by Maslowski and Rakov (2006) and Maslowski et al. (2009), it consists of three zones, zone 1 (surrounding channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (outer zone representing the virgin air without charges). We adopted the assumption of a constant electric field inside zone 1 of the corona sheath observed in the experimental research of corona discharges in a coaxial geometry by Cooray (2000). This assumption seems to be more realistic than the assumption of a uniform corona space charge density used previously in the study of Maslowski and Rakov (2006), Marjanovic and Cvetic (2009), and Tausanovic et al. (2010). Applying the Gauss' law on the infinitesimally small cylindrical section of the channel the expressions for time-dependence of the radii of zones 1 and 2 during the return stroke are derived. The calculations have shown that the overall channel dynamics concerning electrical discharge is roughly 50% slower and the maximum radius of zone 1 is about 33% smaller compared to the corresponding values calculated in the study of Tausanovic et al. (2010).

Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

DOE PAGES

Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas; ...

2015-03-24

Here we implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. Moreover, for that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We also assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve againstmore » the corresponding quantities from the actual GCP water model.« less

Influence of the shell thickness and charge distribution on the effective interaction between two like-charged hollow spheres.

PubMed

Angelescu, Daniel G; Caragheorgheopol, Dan

2015-10-14

The mean-force and the potential of the mean force between two like-charged spherical shells were investigated in the salt-free limit using the primitive model and Monte Carlo simulations. Apart from an angular homogeneous distribution, a discrete charge distribution where point charges localized on the shell outer surface followed an icosahedral arrangement was considered. The electrostatic coupling of the model system was altered by the presence of mono-, trivalent counterions or small dendrimers, each one bearing a net charge of 9 e. We analyzed in detail how the shell thickness and the radial and angular distribution of the shell charges influenced the effective interaction between the shells. We found a sequence of the potential of the mean force similar to the like-charged filled spheres, ranging from long-range purely repulsive to short-range purely attractive as the electrostatic coupling increased. Both types of potentials were attenuated and an attractive-to-repulsive transition occurred in the presence of trivalent counterions as a result of (i) thinning the shell or (ii) shifting the shell charge from the outer towards the inner surface. The potential of the mean force became more attractive with the icosahedrally symmetric charge model, and additionally, at least one shell tended to line up with 5-fold symmetry axis along the longest axis of the simulation box at the maximum attraction. The results provided a basic framework of understanding the non-specific electrostatic origin of the agglomeration and long-range assembly of the viral nanoparticles.

Negative differential mobility for negative carriers as revealed by space charge measurements on crosslinked polyethylene insulated model cables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teyssedre, G., E-mail: gilbert.teyssedre@laplace.univ-tlse.fr; Laurent, C.; CNRS, LAPLACE, F-31062 Toulouse

Among features observed in polyethylene materials under relatively high field, space charge packets, consisting in a pulse of net charge that remains in the form of a pulse as it crosses the insulation, are repeatedly observed but without complete theory explaining their formation and propagation. Positive charge packets are more often reported, and the models based on negative differential mobility(NDM) for the transport of holes could account for some charge packets phenomenology. Conversely, NDM for electrons transport has never been reported so far. The present contribution reports space charge measurements by pulsed electroacoustic method on miniature cables that are modelmore » of HVDC cables. The measurements were realized at room temperature or with a temperature gradient of 10 °C through the insulation under DC fields on the order 30–60 kV/mm. Space charge results reveal systematic occurrence of a negative front of charges generated at the inner electrode that moves toward the outer electrode at the beginning of the polarization step. It is observed that the transit time of the front of negative charge increases, and therefore the mobility decreases, with the applied voltage. Further, the estimated mobility, in the range 10{sup −14}–10{sup −13} m{sup 2} V{sup −1} s{sup −1} for the present results, increases when the temperature increases for the same condition of applied voltage. The features substantiate the hypothesis of negative differential mobility used for modelling space charge packets.« less

A Core-Particle Model for Periodically Focused Ion Beams with Intense Space-Charge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lund, S M; Barnard, J J; Bukh, B

2006-08-02

A core-particle model is derived to analyze transverse orbits of test particles evolving in the presence of a core ion beam described by the KV distribution. The core beam has uniform density within an elliptical cross-section and can be applied to model both quadrupole and solenoidal focused beams in periodic or aperiodic lattices. Efficient analytical descriptions of electrostatic space-charge fields external to the beam core are derived to simplify model equations. Image charge effects are analyzed for an elliptical beam centered in a round, conducting pipe to estimate model corrections resulting from image charge nonlinearities. Transformations are employed to removemore » coherent utter motion associated with oscillations of the ion beam core due to rapidly varying, linear applied focusing forces. Diagnostics for particle trajectories, Poincare phase-space projections, and single-particle emittances based on these transformations better illustrate the effects of nonlinear forces acting on particles evolving outside the core. A numerical code has been written based on this model. Example applications illustrate model characteristics. The core-particle model described has recently been applied to identify physical processes leading to space-charge transport limits for an rms matched beam in a periodic quadrupole focusing channel [Lund and Chawla, Nuc. Instr. and Meth. A 561, 203 (2006)]. Further characteristics of these processes are presented here.« less

Electronic behaviour of Au-Pt alloys and the 4f binding energy shift anomaly in Au bimetallics- X-ray spectroscopy studies

NASA Astrophysics Data System (ADS)

Wang, Dongniu; Cui, Xiaoyu; Xiao, Qunfeng; Hu, Yongfeng; Wang, Zhiqiang; Yiu, Y. M.; Sham, T. K.

2018-06-01

The electronic structure and charge redistribution of 6s conduction charge and 5d charge in Au and Pt alloys, Au9Pt and AuPt9 have been investigated using a charge compensation model. It is found that, both the Au and Pt 4f binding energy (BE) exhibits a negative shift in the alloys relatively to the pure metal in apparent disagreement with electroneutrality considerations (Au is the most electronegative metallic element); more interestingly, the negative Au 4f BE shift in Au-Pt alloy is in contrast to previous observations for a large number of Au bimetallic systems with more electropositive hosts in which the more electropositive the host„ the more positive the Au 4f BE shift. This anomaly is counter intuitive to electronegativity considerations. This dilemma was resolved by the charge compensation model in which both electronegativity and charge neutrality can be satisfied and the overall charge flow δ, onto Au is small and positive and δ arises from charge flow of 6s conduction charge, Δnc onto Au site, which is partially compensated by the depletion of 6d charge Δnd at the Au site (δ = Δnc+ Δnd ˜0.1 >0). The much larger Coulomb interaction between 4f and 5d than that between 4f and 6s results in positive 4f BE shifts. The Au 4f BE shift in Au-Pt alloys together with 193Au Mössbauer data were used in the charge compensation model analysis which shows that the model is still valid in that the Au 4f shift in Au-Pt alloy arises from mainly conduction charge gain with little depletion of d charge at the Au site. The model also works for Pt. The Au and Pt 5d character in the alloys have been examined with valence band spectra which show both maintain their d characteristic in dilute alloys with Pt d piling up at the Fermi level, and the top of the Au valence band being pushed toward the Fermi level; this is confirmed with DFT densities of state calculations. When Pt is diluted in Au, it gains d charge as evident from the reduction in whiteline intensity at the Pt L3-edge XANES. What emerges from this work is a picture in which the s-d charge compensation in Au bimetallic alloys is triggered by electronegativity difference between Au and the host. For Au-Pt and Au-Pd systems, the difference in electronegativity is very small, conduction charge transfer dominates, and the Au 4f shift is negative whereas in most Au bimetallics, the larger the electronegativity difference, the larger the compensation and the larger the Au 4f shifts.

Searches for new phenomena using events with three or more charged leptons in pp collisions at √s = 8 TeV with the ATLAS detector at the LHC

NASA Astrophysics Data System (ADS)

Yu, David Ren-Hwa

This dissertation presents two searches for phenomena beyond the Standard Model using events with three or more charged leptons. The searches are based on 20.3 fb--1 of proton- proton collision data with a center-of-mass energy of [special characters omitted] s = 8 TeV collected by the ATLAS detector at the CERN Large Hadron Collider in 2012. The first is a model-independent search for excesses beyond Standard Model expectations in many signal regions. The events are required to have least three charged leptons, of which at least two are electrons or muons, and at most one is a hadronically decaying ? lepton. The selected events are categorized based on the flavor and charge of the leptons, and the signal regions are defined using several kinematic variables sensitive to beyond the Standard Model phenomena. The second search looks for new heavy leptons decaying resonantly to three electrons or muons, two of which are produced through an intermediate Z boson. The resonant decay produces a narrowly- peaked excess in the trilepton mass spectrum. In both cases, no significant excess beyond Standard Model expectations is observed, and the data are used to set limits on models of new physics. The model-independent trilepton search is used to confront a model of doubly charged scalar particles decaying to etau or mutau, excluding masses below 400 GeV at 95% confidence level. The trilepton resonance search is used to test models of vector-like leptons and the type III neutrino seesaw mechanism. The vector-like lepton model is excluded for most of the mass range 114 GeV -- 176 GeV, while the type III seesaw model is excluded for most the mass range 100 GeV -- 468 GeV. Both searches also present tools to facilitate reinterpretations in the context of other models predicting the production of three or more charged leptons.

Isotope shift constant and nuclear charge model

NASA Astrophysics Data System (ADS)

Fang, Z.; Redi, O.; Stroke, H. H.

1992-04-01

We use the method of Zimmermann [Z. Phys. A 321 (1985) 23-30], which he used to calculate the isotope shift constant for a uniform nuclear charge distribution, to obtain it for a diffuse nuclear charge model. The two models give results that differ slightly on the level of precision of current experiments. The same parameters are used to calculate the model sensitivity of the contributions to the isotope shifts of higher moments of the nuclear charge distribution as formulated by Seltzer [Phys. Rev. 188 (1969) 1916-1919]. These are found to be essentially model independent. Tables are given of the numerical calculations. Nous employons la méthode de Zimmermann [Z. Phys. A 321 (1985) 23-30], qu'il avait utilisé dans un calcul de la constante du déplacement isotopique pour une distribution de charge uniforme, pour l'obtenir avec un modèle de charge nucléaire avec forme quasi-trapézoïdale. Les deux modèles donnent des résultats dont la difference excède de peu la précision des mesures actuelles. Les mêmes paramètres sont utilisés pour comparer la dépendance aux deux modèles de la contribution au déplacement isotopique des moments plus élevés de la distribution de la charge nucléaire dans la formulation de Seltzer [Phys. Rev. 188 (1969) 1916-1919]. On trouve que ces contributions sont essentiellement indépendantes du modèle. Des tables de calculs numériques sont présentées.

CHARGING AND COAGULATION OF DUST IN PROTOPLANETARY PLASMA ENVIRONMENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matthews, L. S.; Land, V.; Hyde, T. W., E-mail: lorin_matthews@baylor.edu

2012-01-01

Combining a particle-particle, particle-cluster, and cluster-cluster agglomeration model with an aggregate charging model, the coagulation and charging of dust particles in plasma environments relevant for protoplanetary disks have been investigated, including the effect of electron depletion in high dust density environments. The results show that charged aggregates tend to grow by adding small particles and clusters to larger particles and clusters, and that cluster-cluster aggregation is significantly more effective than particle-cluster aggregation. Comparisons of the grain structure show that with increasing aggregate charge the compactness factor, {phi}{sub {sigma}}, decreases and has a narrower distribution, indicating a fluffier structure. Neutral aggregatesmore » are more compact, with larger {phi}{sub {sigma}}, and exhibit a larger variation in fluffiness. Overall, increased aggregate charge leads to larger, fluffier, and more massive aggregates.« less

Substituent and Solvent Effects on Excited State Charge Transfer Behavior of Highly Fluorescent Dyes Containing Thiophenylimidazole-Based Aldehydes

NASA Technical Reports Server (NTRS)

Santos, Javier; Bu, Xiu R.; Mintz, Eric A.

2001-01-01

The excited state charge transfer for a series of highly fluorescent dyes containing thiophenylimidazole moiety was investigated. These systems follow the Twisted Intramolecular Charge Transfer (TICT) model. Dual fluorescence was observed for each substituted dye. X-ray structures analysis reveals a twisted ground state geometry for the donor substituted aryl on the 4 and 5 position at the imidazole ring. The excited state charge transfer was modeled by a linear solvation energy relationship using Taft's pi and Dimroth's E(sub T)(30) as solvent parameters. There is linear relation between the energy of the fluorescence transition and solvent polarity. The degree of stabilization of the excited state charge transfer was found to be consistent with the intramolecular molecular charge transfer. Excited dipole moment was studied by utilizing the solvatochromic shift method.

ChargeOut! : determining machine and capital equipment charge-out rates using discounted cash-flow analysis

Treesearch

E.M. (Ted) Bilek

2007-01-01

The model ChargeOut! was developed to determine charge-out rates or rates of return for machines and capital equipment. This paper introduces a costing methodology and applies it to a piece of capital equipment. Although designed for the forest industry, the methodology is readily transferable to other sectors. Based on discounted cash-flow analysis, ChargeOut!...

Electrical charging effects on the sliding friction of a model nano-confined ionic liquid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Capozza, R.; Vanossi, A.; CNR-IOM Democritos National Simulation Center, Via Bonomea 265, 34136 Trieste

2015-10-14

Recent measurements suggest the possibility to exploit ionic liquids (ILs) as smart lubricants for nano-contacts, tuning their tribological and rheological properties by charging the sliding interfaces. Following our earlier theoretical study of charging effects on nanoscale confinement and squeezout of a model IL, we present here molecular dynamics simulations of the frictional and lubrication properties of that model under charging conditions. First, we describe the case when two equally charged plates slide while being held together to a confinement distance of a few molecular layers. The shear sliding stress is found to rise strongly and discontinuously as the number ofmore » IL layers decreases stepwise. However, the shear stress shows, within each given number of layers, only a weak dependence upon the precise value of the normal load, a result in agreement with data extracted from recent experiments. We subsequently describe the case of opposite charging of the sliding plates and follow the shear stress when the charging is slowly and adiabatically reversed in the course of time, under fixed load. Despite the fixed load, the number and structure of the confined IL layers change with changing charge, and that in turn drives strong friction variations. The latter involves first of all charging-induced freezing of the IL film, followed by a discharging-induced melting, both made possible by the nanoscale confinement. Another mechanism for charging-induced frictional changes is a shift of the plane of maximum shear from mid-film to the plate-film interface, and vice versa. While these occurrences and results invariably depend upon the parameters of the model IL and upon its specific interaction with the plates, the present study helps identifying a variety of possible behavior, obtained under very simple assumptions, while connecting it to an underlying equilibrium thermodynamics picture.« less

Nonstationary stochastic charge fluctuations of a dust particle in plasmas.

PubMed

Shotorban, B

2011-06-01

Stochastic charge fluctuations of a dust particle that are due to discreteness of electrons and ions in plasmas can be described by a one-step process master equation [T. Matsoukas and M. Russell, J. Appl. Phys. 77, 4285 (1995)] with no exact solution. In the present work, using the system size expansion method of Van Kampen along with the linear noise approximation, a Fokker-Planck equation with an exact Gaussian solution is developed by expanding the master equation. The Gaussian solution has time-dependent mean and variance governed by two ordinary differential equations modeling the nonstationary process of dust particle charging. The model is tested via the comparison of its results to the results obtained by solving the master equation numerically. The electron and ion currents are calculated through the orbital motion limited theory. At various times of the nonstationary process of charging, the model results are in a very good agreement with the master equation results. The deviation is more significant when the standard deviation of the charge is comparable to the mean charge in magnitude.

Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiu; Lei, Huan; Gao, Peiyuan

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a method for quantifying this uncertainty in solvation energies using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many moremore » types of atomic charges; therefore, construction of surrogate models for the charge parameter space required compressed sensing combined with an iterative rotation method to enhance problem sparsity. We present results for the uncertainty in small molecule solvation energies based on these approaches. Additionally, we explore the correlation between uncertainties due to radii and charges which motivates the need for future work in uncertainty quantification methods for high-dimensional parameter spaces.« less

Analytical model of secondary electron emission yield in electron beam irradiated insulators.

PubMed

Ghorbel, N; Kallel, A; Damamme, G

2018-06-12

The study of secondary electron emission (SEE) yield as a function of the kinetic energy of the incident primary electron beam and its evolution with charge accumulation inside insulators is a source of valuable information (even though an indirect one) on charge transport and trapping phenomena. We will show that this evolution is essentially due, in plane geometry conditions (achieved using a defocused electron beam), to the electric field effect (due to the accumulation of trapped charges in the bulk) in the escape zone of secondary electrons and not to modifications of trapping cross sections, which only have side effects. We propose an analytical model including the main basic phenomena underlying the space charge dynamics. It will be observed that such a model makes it possible to reproduce both qualitatively and quantitatively the measurement of SEE evolution as well as to provide helpful indications concerning charge transport (more precisely, the ratios between the mobility and diffusion coefficient with the thermal velocity of the charge carrier). Copyright © 2018 Elsevier Ltd. All rights reserved.

Surface charge effects in protein adsorption on nanodiamonds

NASA Astrophysics Data System (ADS)

Aramesh, M.; Shimoni, O.; Ostrikov, K.; Prawer, S.; Cervenka, J.

2015-03-01

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids. Electronic supplementary information (ESI) available: The FTIR spectrum of nanodiamonds, QCM-D profiles of 50 nm nanodiamond adsorption on silica surfaces, QCM-D profiles of protein desorption after rinsing with water (rinsing experiment) and the full FTIR spectrum of proteins before and after adsorption on ND particles. See DOI: 10.1039/c5nr00250h

Simulation of bipolar charge transport in nanocomposite polymer films

NASA Astrophysics Data System (ADS)

Lean, Meng H.; Chu, Wei-Ping L.

2015-03-01

This paper describes 3D particle-in-cell simulation of bipolar charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix. The classical electrical double layer (EDL) model for a monopolar core is extended (eEDL) to represent the nanofiller by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles migrate via field-dependent Poole-Frenkel mobility and recombine with Monte Carlo selection. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. The model is capable of simulating a wide dynamic range spanning leakage current to pre-breakdown. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix indicate that charge transport behavior depend on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and therefore lowest level of charge trapping in the interaction zone. Charge recombination is also highest, at the cost of reduced leakage conduction charge. The eEDL model predicts the meandering pathways of charge particle trajectories.

Spacecraft Charging Current Balance Model Applied to High Voltage Solar Array Operations

NASA Technical Reports Server (NTRS)

Willis, Emily M.; Pour, Maria Z. A.

2016-01-01

Spacecraft charging induced by high voltage solar arrays can result in power losses and degradation of spacecraft surfaces. In some cases, it can even present safety issues for astronauts performing extravehicular activities. An understanding of the dominant processes contributing to spacecraft charging induced by solar arrays is important to current space missions, such as the International Space Station, and to any future space missions that may employ high voltage solar arrays. A common method of analyzing the factors contributing to spacecraft charging is the current balance model. Current balance models are based on the simple idea that the spacecraft will float to a potential such that the current collecting to the surfaces equals the current lost from the surfaces. However, when solar arrays are involved, these currents are dependent on so many factors that the equation becomes quite complicated. In order for a current balance model to be applied to solar array operations, it must incorporate the time dependent nature of the charging of dielectric surfaces in the vicinity of conductors1-3. This poster will present the factors which must be considered when developing a current balance model for high voltage solar array operations and will compare results of a current balance model with data from the Floating Potential Measurement Unit4 on board the International Space Station.

Electrification of particulate entrained fluid flows-Mechanisms, applications, and numerical methodology

NASA Astrophysics Data System (ADS)

Wei, Wei; Gu, Zhaolin

2015-10-01

Particulates in natural and industrial flows have two basic forms: liquid (droplet) and solid (particle). Droplets would be charged in the presence of the applied electric field (e.g. electrospray). Similar to the droplet charging, particles can also be charged under the external electric field (e.g. electrostatic precipitator), while in the absence of external electric field, tribo-electrostatic charging is almost unavoidable in gas-solid two-phase flows due to the consecutive particle contacts (e.g. electrostatic in fluidized bed or wind-blown sand). The particle charging may be beneficial, or detrimental. Although electrostatics in particulate entrained fluid flow systems have been so widely used and concerned, the mechanisms of particulate charging are still lack of a thorough understanding. The motivation of this review is to explore a clear understanding of particulate charging and movement of charged particulate in two-phase flows, by summarizing the electrification mechanisms, physical models of particulate charging, and methods of charging/charged particulate entrained fluid flow simulations. Two effective methods can make droplets charged in industrial applications: corona charging and induction charging. The droplet charge to mass ratio by corona charging is more than induction discharge. The particle charging through collisions could be attributed to electron transfer, ion transfer, material transfer, and/or aqueous ion shift on particle surfaces. The charges on charged particulate surface can be measured, nevertheless, the charging process in nature or industry is difficult to monitor. The simulation method might build a bridge of investigating from the charging process to finally charged state on particulate surface in particulate entrained fluid flows. The methodology combining the interface tracking under the action of the applied electric with the fluid flow governing equations is applicable to the study of electrohydrodynamics problems. The charge distribution and mechanical behaviors of liquid surface can be predicted by using this method. The methodology combining particle charging model with Computational Fluid Dynamics (CFD) and Discrete element method (DEM) is applicable to study the particle charging/charged processes in gas-solid two phase flows, the influence factors of particle charging, such as gas-particle interaction, contact force, contact area, and various velocities, are described systematically. This review would explore a clear understanding of the particulate charging and provide theoretical references to control and utilize the charging/charged particulate entrained fluid system.

Charged Particle Environment Definition for NGST: Model Development

NASA Technical Reports Server (NTRS)

Blackwell, William C.; Minow, Joseph I.; Evans, Steven W.; Hardage, Donna M.; Suggs, Robert M.

2000-01-01

NGST will operate in a halo orbit about the L2 point, 1.5 million km from the Earth, where the spacecraft will periodically travel through the magnetotail region. There are a number of tools available to calculate the high energy, ionizing radiation particle environment from galactic cosmic rays and from solar disturbances. However, space environment tools are not generally available to provide assessments of charged particle environment and its variations in the solar wind, magnetosheath, and magnetotail at L2 distances. An engineering-level phenomenology code (LRAD) was therefore developed to facilitate the definition of charged particle environments in the vicinity of the L2 point in support of the NGST program. LRAD contains models tied to satellite measurement data of the solar wind and magnetotail regions. The model provides particle flux and fluence calculations necessary to predict spacecraft charging conditions and the degradation of materials used in the construction of NGST. This paper describes the LRAD environment models for the deep magnetotail (XGSE < -100 Re) and solar wind, and presents predictions of the charged particle environment for NGST.

Search for charged Higgs bosons in e+e- collisions at [Formula: see text].

PubMed

Abbiendi, G; Ainsley, C; Åkesson, P F; Alexander, G; Anagnostou, G; Anderson, K J; Asai, S; Axen, D; Bailey, I; Barberio, E; Barillari, T; Barlow, R J; Batley, R J; Bechtle, P; Behnke, T; Bell, K W; Bell, P J; Bella, G; Bellerive, A; Benelli, G; Bethke, S; Biebel, O; Boeriu, O; Bock, P; Boutemeur, M; Braibant, S; Brown, R M; Burckhart, H J; Campana, S; Capiluppi, P; Carnegie, R K; Carter, A A; Carter, J R; Chang, C Y; Charlton, D G; Ciocca, C; Csilling, A; Cuffiani, M; Dado, S; Dallavalle, M; De Roeck, A; De Wolf, E A; Desch, K; Dienes, B; Dubbert, J; Duchovni, E; Duckeck, G; Duerdoth, I P; Etzion, E; Fabbri, F; Ferrari, P; Fiedler, F; Fleck, I; Ford, M; Frey, A; Gagnon, P; Gary, J W; Geich-Gimbel, C; Giacomelli, G; Giacomelli, P; Giunta, M; Goldberg, J; Gross, E; Grunhaus, J; Gruwé, M; Gupta, A; Hajdu, C; Hamann, M; Hanson, G G; Harel, A; Hauschild, M; Hawkes, C M; Hawkings, R; Herten, G; Heuer, R D; Hill, J C; Hoffman, K; Horváth, D; Igo-Kemenes, P; Ishii, K; Jeremie, H; Jovanovic, P; Junk, T R; Kanzaki, J; Karlen, D; Kawagoe, K; Kawamoto, T; Keeler, R K; Kellogg, R G; Kennedy, B W; Kluth, S; Kobayashi, T; Kobel, M; Komamiya, S; Krämer, T; Krasznahorkay, A; Krieger, P; von Krogh, J; Kuhl, T; Kupper, M; Lafferty, G D; Landsman, H; Lanske, D; Lellouch, D; Letts, J; Levinson, L; Lillich, J; Lloyd, S L; Loebinger, F K; Lu, J; Ludwig, A; Ludwig, J; Mader, W; Marcellini, S; Marchant, T E; Martin, A J; Mashimo, T; Mättig, P; McKenna, J; McPherson, R A; Meijers, F; Menges, W; Merritt, F S; Mes, H; Meyer, N; Michelini, A; Mihara, S; Mikenberg, G; Miller, D J; Mohr, W; Mori, T; Mutter, A; Nagai, K; Nakamura, I; Nanjo, H; Neal, H A; O'Neale, S W; Oh, A; Okpara, A; Oreglia, M J; Orito, S; Pahl, C; Pásztor, G; Pater, J R; Pilcher, J E; Pinfold, J; Plane, D E; Pooth, O; Przybycień, M; Quadt, A; Rabbertz, K; Rembser, C; Renkel, P; Roney, J M; Rossi, A M; Rozen, Y; Runge, K; Sachs, K; Saeki, T; Sarkisyan, E K G; Schaile, A D; Schaile, O; Scharff-Hansen, P; Schieck, J; Schörner-Sadenius, T; Schröder, M; Schumacher, M; Seuster, R; Shears, T G; Shen, B C; Sherwood, P; Skuja, A; Smith, A M; Sobie, R; Söldner-Rembold, S; Spano, F; Stahl, A; Strom, D; Ströhmer, R; Tarem, S; Tasevsky, M; Teuscher, R; Thomson, M A; Torrence, E; Toya, D; Trigger, I; Trócsányi, Z; Tsur, E; Turner-Watson, M F; Ueda, I; Ujvári, B; Vollmer, C F; Vannerem, P; Vértesi, R; Verzocchi, M; Voss, H; Vossebeld, J; Ward, C P; Ward, D R; Watkins, P M; Watson, A T; Watson, N K; Wells, P S; Wengler, T; Wermes, N; Wilson, G W; Wilson, J A; Wolf, G; Wyatt, T R; Yamashita, S; Zer-Zion, D; Zivkovic, L

A search is made for charged Higgs bosons predicted by Two-Higgs-Doublet extensions of the Standard Model (2HDM) using electron-positron collision data collected by the OPAL experiment at [Formula: see text], corresponding to an integrated luminosity of approximately 600 pb -1 . Charged Higgs bosons are assumed to be pair-produced and to decay into [Formula: see text], τν τ or AW ± . No signal is observed. Model-independent limits on the charged Higgs-boson production cross section are derived by combining these results with previous searches at lower energies. Under the assumption [Formula: see text], motivated by general 2HDM type II models, excluded areas on the [Formula: see text] plane are presented and charged Higgs bosons are excluded up to a mass of 76.3 GeV at 95 % confidence level, independent of the branching ratio BR(H ± → τν τ ). A scan of the 2HDM type I model parameter space is performed and limits on the Higgs-boson masses [Formula: see text] and m A are presented for different choices of tan β .

Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation.

PubMed

Heck, Alexander; Woiczikowski, P Benjamin; Kubař, Tomáš; Giese, Bernd; Elstner, Marcus; Steinbrecher, Thomas B

2012-02-23

Charge transfer within and between biomolecules remains a highly active field of biophysics. Due to the complexities of real systems, model compounds are a useful alternative to study the mechanistic fundamentals of charge transfer. In recent years, such model experiments have been underpinned by molecular simulation methods as well. In this work, we study electron hole transfer in helical model peptides by means of molecular dynamics simulations. A theoretical framework to extract Marcus parameters of charge transfer from simulations is presented. We find that the peptides form stable helical structures with sequence dependent small deviations from ideal PPII helices. We identify direct exposure of charged side chains to solvent as a cause of high reorganization energies, significantly larger than typical for electron transfer in proteins. This, together with small direct couplings, makes long-range superexchange electron transport in this system very slow. In good agreement with experiment, direct transfer between the terminal amino acid side chains can be dicounted in favor of a two-step hopping process if appropriate bridging groups exist. © 2012 American Chemical Society

The EV Project Price/Fee Models for Publicly Accessible Charging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Francfort, James Edward

As plug-in electric vehicles (PEVs) are introduced to the market place and gain more consumer acceptance, it is important for a robust and self-sustaining non-residential infrastructure of electric vehicle supply equipment (EVSE) to be established to meet the needs of PEV drivers. While federal and state financial incentives for electric vehicles were in place and remain so today, future incentives are uncertain. In order for PEVs to achieve mainstream adoption, an adequate and sustainable commercial or publicly available charging infrastructure was pursued by The EV Project to encourage increased PEV purchases by alleviating range anxiety, and by removing adoption barriersmore » for consumers without a dedicated overnight parking location to provide a home-base charger. This included determining a business model for publicly accessible charge infrastructure. To establish this business model, The EV Project team created a fee for charge model along with various ancillary offerings related to charging that would generate revenue. And after placing chargers in the field the Project rolled out this fee structure.« less

Numerical analysis of finite Debye-length effects in induced-charge electro-osmosis.

PubMed

Gregersen, Misha Marie; Andersen, Mathias Baekbo; Soni, Gaurav; Meinhart, Carl; Bruus, Henrik

2009-06-01

For a microchamber filled with a binary electrolyte and containing a flat unbiased center electrode at one wall, we employ three numerical models to study the strength of the resulting induced-charge electro-osmotic (ICEO) flow rolls: (i) a full nonlinear continuum model resolving the double layer, (ii) a linear slip-velocity model not resolving the double layer and without tangential charge transport inside this layer, and (iii) a nonlinear slip-velocity model extending the linear model by including the tangential charge transport inside the double layer. We show that, compared to the full model, the slip-velocity models significantly overestimate the ICEO flow. This provides a partial explanation of the quantitative discrepancy between observed and calculated ICEO velocities reported in the literature. The discrepancy increases significantly for increasing Debye length relative to the electrode size, i.e., for nanofluidic systems. However, even for electrode dimensions in the micrometer range, the discrepancies in velocity due to the finite Debye length can be more than 10% for an electrode of zero height and more than 100% for electrode heights comparable to the Debye length.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zieb, Kristofer James Ekhart; Hughes, Henry Grady III; Xu, X. George

The release of version 6.2 of the MCNP6 radiation transport code is imminent. To complement the newest release, a summary of the heavy charged particle physics models used in the 1 MeV to 1 GeV energy regime is presented. Several changes have been introduced into the charged particle physics models since the merger of the MCNP5 and MCNPX codes into MCNP6. Here, this article discusses the default models used in MCNP6 for continuous energy loss, energy straggling, and angular scattering of heavy charged particles. Explanations of the physics models’ theories are included as well.

Spacecraft Charging Modeling -- Nascap-2k 2014 Annual Report

DTIC Science & Technology

2014-09-19

i ) ’ "’"’ 2rrm" T (2) For a surface directly facing the .ram at a typical low- Earth - orbit speed of 7.500 m/ s in a 0.1 eV plasma . the surface is...of modeling the charging of spacecraft with a low- Earth -orbit plasma within Nascap-2k. This work resulted in a paper presented at the Spacecraft...approaches used to model spacecraft charging in cold. dense plasma . such as found in low- Earth -orbit The range of plasma properties under

Vibronic dephasing model for coherent-to-incoherent crossover in DNA

NASA Astrophysics Data System (ADS)

Karasch, Patrick; Ryndyk, Dmitry A.; Frauenheim, Thomas

2018-05-01

In this paper, we investigate the interplay between coherent and incoherent charge transport in cytosine-guanine (GC-) rich DNA molecules. Our objective is to introduce a physically grounded approach to dephasing in large molecules and to understand the length-dependent charge transport characteristics, and especially the crossover from the coherent tunneling to incoherent hopping regime at different temperatures. Therefore, we apply the vibronic dephasing model and compare the results to the Büttiker probe model which is commonly used to describe decoherence effects in charge transport. Using the full ladder model and simplified one-dimensional model of DNA, we consider molecular junctions with alternating and stacked GC sequences and compare our results to recent experimental measurements.

A DIM model for sodium cluster-ions interacting with a charged conducting sphere

NASA Astrophysics Data System (ADS)

Kuntz, P. J.

A diatomics-in-molecules (DIM) model for the energy, shape and charge distribution of metal cluster ions in the presence of a charged insulated conducting sphere is presented. The electrostatic interaction between the sphere and the cluster-ion is introduced in a self-consistent manner which allows the sphere to be polarized by the ion and the ion by the sphere. This interaction appears in the diagonal elements of the model Hamiltonian matrix in such a way that the lowest eigenvalue includes the correct electrostatic energy for the charge distribution in the ground state. The model is applied to the calculation of fusion barriers for Na+2 and Na+3 ions. When both the charge distribution and the geometric configuration of the cluster-ion are allowed to relax freely, the energy as a function of distance from the sphere is nearly the same as that calculated from the electrostatic energy alone, which implies that details of the molecular structure of the cluster-ion can be neglected in calculating fusion barriers from charge polarization alone. That the fusion barriers lie sufficiently far away from the sphere so that the molecule does not dissociate under the influence of the Coulomb interaction confirms that it is meaningful to speak of two separate entities at the barrier position.

Otitis Media in a New Mouse Model for CHARGE Syndrome with a Deletion in the Chd7 Gene

PubMed Central

Tian, Cong; Yu, Heping; Yang, Bin; Han, Fengchan; Zheng, Ye; Bartels, Cynthia F.; Schelling, Deborah; Arnold, James E.; Scacheri, Peter C.; Zheng, Qing Yin

2012-01-01

Otitis media is a middle ear disease common in children under three years old. Otitis media can occur in normal individuals with no other symptoms or syndromes, but it is often seen in individuals clinically diagnosed with genetic diseases such as CHARGE syndrome, a complex genetic disease caused by mutation in the Chd7 gene and characterized by multiple birth defects. Although otitis media is common in human CHARGE syndrome patients, it has not been reported in mouse models of CHARGE syndrome. In this study, we report a mouse model with a spontaneous deletion mutation in the Chd7 gene and with chronic otitis media of early onset age accompanied by hearing loss. These mice also exhibit morphological alteration in the Eustachian tubes, dysregulation of epithelial proliferation, and decreased density of middle ear cilia. Gene expression profiling revealed up-regulation of Muc5ac, Muc5b and Tgf-β1 transcripts, the products of which are involved in mucin production and TGF pathway regulation. This is the first mouse model of CHARGE syndrome reported to show otitis media with effusion and it will be valuable for studying the etiology of otitis media and other symptoms in CHARGE syndrome. PMID:22539951

Ionic charge accumulation at microscopic interfaces in filled composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Yutao; Wang Xinheng; Xie Hengkun

1996-12-31

In this paper the charge accumulation process at microscopic interfaces in insulating materials filled with inorganic fillers is analyzed by using a unit model. Dynamic equations of interfacial ionic charge accumulation are proposed by the authors. The charge accumulation and its regulations are proved by TSC test results obtained on silica filled EPDM samples.

Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes.

PubMed

Yigit, Cemil; Kanduč, Matej; Ballauff, Matthias; Dzubiella, Joachim

2017-01-10

We study the adsorption of charged patchy particle models (CPPMs) on a thin film of a like-charged and dense polyelectrolyte (PE) brush (of 50 monomers per chain) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined one- and two-patched spherical globules, each of the same net charge and (nanometer) size, with mono- and multipole moments comparable to those of small globular proteins. We focus on electrostatic effects on the adsorption far away from the isoelectric point of typical proteins, i.e., where charge regulation plays no role. Despite the same net charge of the brush and globule, we observe large binding affinities up to tens of the thermal energy, k B T, which are enhanced by decreasing salt concentration and increasing charge of the patch(es). Our analysis of the distance-resolved potentials of mean force together with a phenomenological description of all leading interaction contributions shows that the attraction is strongest at the brush surface, driven by multipolar, Born (self-energy), and counterion-release contributions, dominating locally over the monopolar and steric repulsions.

Ionization Efficiency of Doubly Charged Ions Formed from Polyprotic Acids in Electrospray Negative Mode

NASA Astrophysics Data System (ADS)

Liigand, Piia; Kaupmees, Karl; Kruve, Anneli

2016-07-01

The ability of polyprotic acids to give doubly charged ions in negative mode electrospray was studied and related to physicochemical properties of the acids via linear discriminant analysis (LDA). It was discovered that the compound has to be strongly acidic (low p K a1 and p K a2) and to have high hydrophobicity (log P ow) to become multiply charged. Ability to give multiply charged ions in ESI/MS cannot be directly predicted from the solution phase acidities. Therefore, for the first time, a quantitative model to predict the charge state of the analyte in ESI/MS is proposed and validated for small anions. Also, a model to predict ionization efficiencies of these analytes was developed. Results indicate that acidity of the analyte, its octanol-water partition coefficient, and charge delocalization are important factors that influence ionization efficiencies as well as charge states of the analytes. The pH of the solvent was also found to be an important factor influencing the ionization efficiency of doubly charged ions.

Testing of models of VVH particle sources and propagation

NASA Technical Reports Server (NTRS)

Blanford, G. E., Jr.; Friedlander, M. W.; Hoppe, M.; Klarmann, J.; Walker, R. M.; Wefel, J. P.

1974-01-01

For comparisons between theoretical and observed charge spectra of VVH particles to be meaningful, at least two conditions must be met. First, charge resolution must be adequate to separate important groups of nuclei, and there should be no significant systematic errors in the charge scale developed. Second, there must be adequate rejection of slower particles of smaller Z, which have been observed in several flights. Within these conditions, it has been shown that observed features of the charge spectrum are not accidents of the analysis but reflect real variations in the relative abundances that must be explained by any successful model.

MODELING WAVE FORM EFFECTS IN ESPS: THE ALGORITHM IN ESPM AND ESPVI

EPA Science Inventory

The paper details the ways in which waveform effects in electrostatic precipitators (ESPs) are modeled. he effects of waveforms on particle charging, space charge corona suppression, and sparking are examined. he paper shows how the models extend these results to the case of inte...

Characterizing the surface charge of synthetic nanomembranes by the streaming potential method

PubMed Central

Datta, Subhra; Conlisk, A. T.; Kanani, Dharmesh M.; Zydney, Andrew L.; Fissell, William H.; Roy, Shuvo

2010-01-01

The inference of the surface charge of polyethylene glycol (PEG)-coated and uncoated silicon membranes with nanoscale pore sizes from streaming potential measurements in the presence of finite electric double layer (EDL) effects is studied theoretically and experimentally. The developed theoretical model for inferring the pore wall surface charge density from streaming potential measurements is applicable to arbitrary pore cross-sectional shapes and accounts for the effect of finite salt concentration on the ionic mobilities and the thickness of the deposited layer of PEG. Theoretical interpretation of the streaming potential data collected from silicon membranes having nanoscale pore sizes, with/without pore wall surface modification with PEG, indicates that finite electric double layer (EDL) effects in the pore-confined electrolyte significantly affect the interpretation of the membrane charge and that surface modification with PEG leads to a reduction in the pore wall surface charge density. The theoretical model is also used to study the relative significance of the following uniquely nanoscale factors affecting the interpretation of streaming potential in moderate to strongly charged pores: altered net charge convection by applied pressure differentials, surface-charge effects on ionic conduction, and electroosmotic convection of charges. PMID:20462592

Controlling the electric charge of gold nanoplatelets on an insulator by field emission nc-AFM

NASA Astrophysics Data System (ADS)

Baris, Bulent; Alchaar, Mohanad; Prasad, Janak; Gauthier, Sébastien; Dujardin, Erik; Martrou, David

2018-03-01

Charging of 2D Au nanoplatelets deposited on an insulating SiO2 substrate to or from the tip of a non-contact atomic force microscope (nc-AFM) is demonstrated. Charge transfer is controlled by monitoring the resonance frequency shift Δf(V) during the bias voltage ramp V applied to the tip-back electrode junction. The onset of charge transfer is revealed by a transition from a capacitive parabolic behavior to a constant Δf(V) region for both polarities. An analytical model, based on charging by electron field emission, shows that the field-emitted current saturates shortly after the onset of the charging, due to the limiting effect of the charge-induced rise of the Au platelet potential. The value of this current plateau depends only on the rate of the bias voltage ramp and on the value of the platelet/SiO2/back electrode capacitance. This analysis is confirmed by numerical simulations based on a virtual nc-AFM model that faithfully matches the experimental data. Our charging protocol could be used to tune the potential of the platelets at the single charge level.

Holographic heavy ion collisions with baryon charge

DOE PAGES

Casalderrey-Solana, Jorge; Mateos, David; van der Schee, Wilke; ...

2016-09-19

We numerically simulate collisions of charged shockwaves in Einstein-Maxwell theory in anti-de Sitter space as a toy model of heavy ion collisions with non-zero baryon charge. The stress tensor and the baryon current become well described by charged hydrodynamics at roughly the same time. The effect of the charge density on generic observables is typically no larger than 15%. Finally, we find significant stopping of the baryon charge and compare our results with those in heavy ion collision experiments.

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1993-01-01

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

Electrostatic Model Applied to ISS Charged Water Droplet Experiment

NASA Technical Reports Server (NTRS)

Stevenson, Daan; Schaub, Hanspeter; Pettit, Donald R.

2015-01-01

The electrostatic force can be used to create novel relative motion between charged bodies if it can be isolated from the stronger gravitational and dissipative forces. Recently, Coulomb orbital motion was demonstrated on the International Space Station by releasing charged water droplets in the vicinity of a charged knitting needle. In this investigation, the Multi-Sphere Method, an electrostatic model developed to study active spacecraft position control by Coulomb charging, is used to simulate the complex orbital motion of the droplets. When atmospheric drag is introduced, the simulated motion closely mimics that seen in the video footage of the experiment. The electrostatic force's inverse dependency on separation distance near the center of the needle lends itself to analytic predictions of the radial motion.

A switchable polymer layer: Chain folding in end-charged polymer brushes

NASA Astrophysics Data System (ADS)

Heine, David; Wu, David T.

2001-03-01

We use a self-consistent field approximation to model the configurations of end-charged homopolymer and block copolymer brushes in response to an external electric field due to charges on the grafting surface. By varying the charge density on the grafting surface, we can cause the chains either to extend outward, greatly increasing the brush height, or to loop back to the grafting surface. We show that such a copolymer brush can present one block at the exposed surface in the extended state and present the other block in the retracted state. This occurs for both a solvated brush and a dry brush. We also compare these results to those of a modified Alexander-de Gennes model for the end-charged homopolymer brush.

Time and voltage dependences of nanoscale dielectric constant modulation on indium tin oxide films

NASA Astrophysics Data System (ADS)

Li, Liang; Hao, Haoyue; Zhao, Hua

2017-01-01

The modulation of indium tin oxide (ITO) films through surface charge accumulation plays an important role in many different applications. In order to elaborately study the modulation, we measured the dielectric constant of the modulated layer through examining the excitation of surface plasmon polaritons. Charges were pumped on the surfaces of ITO films through applying high voltage in appropriate directions. Experiments unveiled that the dielectric constant of the modulated layer had large variation along with the nanoscale charge accumulation. Corresponding numerical results were worked out through combining Drude model and Mayadas-Shatzkes model. Based on the above results, we deduced the time and voltage dependences of accumulated charge density, which revealed a long-time charge accumulation process.

Charging Guidance of Electric Taxis Based on Adaptive Particle Swarm Optimization

PubMed Central

Niu, Liyong; Zhang, Di

2015-01-01

Electric taxis are playing an important role in the application of electric vehicles. The actual operational data of electric taxis in Shenzhen, China, is analyzed, and, in allusion to the unbalanced time availability of the charging station equipment, the electric taxis charging guidance system is proposed basing on the charging station information and vehicle information. An electric taxis charging guidance model is established and guides the charging based on the positions of taxis and charging stations with adaptive mutation particle swarm optimization. The simulation is based on the actual data of Shenzhen charging stations, and the results show that electric taxis can be evenly distributed to the appropriate charging stations according to the charging pile numbers in charging stations after the charging guidance. The even distribution among the charging stations in the area will be achieved and the utilization of charging equipment will be improved, so the proposed charging guidance method is verified to be feasible. The improved utilization of charging equipment can save public charging infrastructure resources greatly. PMID:26236770

Charging Guidance of Electric Taxis Based on Adaptive Particle Swarm Optimization.

PubMed

Niu, Liyong; Zhang, Di

2015-01-01

Electric taxis are playing an important role in the application of electric vehicles. The actual operational data of electric taxis in Shenzhen, China, is analyzed, and, in allusion to the unbalanced time availability of the charging station equipment, the electric taxis charging guidance system is proposed basing on the charging station information and vehicle information. An electric taxis charging guidance model is established and guides the charging based on the positions of taxis and charging stations with adaptive mutation particle swarm optimization. The simulation is based on the actual data of Shenzhen charging stations, and the results show that electric taxis can be evenly distributed to the appropriate charging stations according to the charging pile numbers in charging stations after the charging guidance. The even distribution among the charging stations in the area will be achieved and the utilization of charging equipment will be improved, so the proposed charging guidance method is verified to be feasible. The improved utilization of charging equipment can save public charging infrastructure resources greatly.

Probing the Importance of Charge Flux in Force Field Modeling.

PubMed

Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank

2017-08-08

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

Multi-frequency inversion-charge pumping for charge separation and mobility analysis in high-k/InGaAs metal-oxide-semiconductor field-effect transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Djara, V.; Cherkaoui, K.; Negara, M. A.

2015-11-28

An alternative multi-frequency inversion-charge pumping (MFICP) technique was developed to directly separate the inversion charge density (N{sub inv}) from the trapped charge density in high-k/InGaAs metal-oxide-semiconductor field-effect transistors (MOSFETs). This approach relies on the fitting of the frequency response of border traps, obtained from inversion-charge pumping measurements performed over a wide range of frequencies at room temperature on a single MOSFET, using a modified charge trapping model. The obtained model yielded the capture time constant and density of border traps located at energy levels aligned with the InGaAs conduction band. Moreover, the combination of MFICP and pulsed I{sub d}-V{sub g}more » measurements enabled an accurate effective mobility vs N{sub inv} extraction and analysis. The data obtained using the MFICP approach are consistent with the most recent reports on high-k/InGaAs.« less

Rover wheel charging on the lunar surface

NASA Astrophysics Data System (ADS)

Jackson, Telana L.; Farrell, William M.; Zimmerman, Michael I.

2015-03-01

The environment at the Moon is dynamic, with highly variable solar wind plasma conditions at the lunar dayside, terminator, and night side regions. Moving objects such as rover wheels will charge due to contact electrification with the surface, but the degree of charging is controlled by the local plasma environment. Using a dynamic charging model of a wheel, it is demonstrated herein that moving tires will tribocharge substantially when venturing into plasma-current starved regions such as polar craters or the lunar nightside. The surface regolith distribution and the overall effect on charge accumulation of grains cohesively sticking to the rover tire has been incorporated into the model. It is shown that dust sticking can limit the overall charge accumulated on the system. However charge dissipation times are greatly increased in shadowed regions and can present a potential hazard to astronauts and electrical systems performing extra-vehicular activities. We show that dissipation times change with wheel composition and overall system tribocharging is dependent upon wheel velocity.

Solid charged-core model of ball lightning

NASA Astrophysics Data System (ADS)

Muldrew, D. B.

2010-01-01

In this study, ball lightning (BL) is assumed to have a solid, positively-charged core. According to this underlying assumption, the core is surrounded by a thin electron layer with a charge nearly equal in magnitude to that of the core. A vacuum exists between the core and the electron layer containing an intense electromagnetic (EM) field which is reflected and guided by the electron layer. The microwave EM field applies a ponderomotive force (radiation pressure) to the electrons preventing them from falling into the core. The energetic electrons ionize the air next to the electron layer forming a neutral plasma layer. The electric-field distributions and their associated frequencies in the ball are determined by applying boundary conditions to a differential equation given by Stratton (1941). It is then shown that the electron and plasma layers are sufficiently thick and dense to completely trap and guide the EM field. This model of BL is exceptional in that it can explain all or nearly all of the peculiar characteristics of BL. The ES energy associated with the core charge can be extremely large which can explain the observations that occasionally BL contains enormous energy. The mass of the core prevents the BL from rising like a helium-filled balloon - a problem with most plasma and burning-gas models. The positively charged core keeps the negatively charged electron layer from diffusing away, i.e. it holds the ball together; other models do not have a mechanism to do this. The high electrical charges on the core and in the electron layer explains why some people have been electrocuted by BL. Experiments indicate that BL radiates microwaves upon exploding and this is consistent with the model. The fact that this novel model of BL can explain these and other observations is strong evidence that the model should be taken seriously.

Anomaly-free dark matter models are not so simple

NASA Astrophysics Data System (ADS)

Ellis, John; Fairbairn, Malcolm; Tunney, Patrick

2017-08-01

We explore the anomaly-cancellation constraints on simplified dark matter (DM) models with an extra U(1)' gauge boson Z '. We show that, if the Standard Model (SM) fermions are supplemented by a single DM fermion χ that is a singlet of the SM gauge group, and the SM quarks have non-zero U(1)' charges, the SM leptons must also have non-zero U(1)' charges, in which case LHC searches impose strong constraints on the Z ' mass. Moreover, the DM fermion χ must have a vector-like U(1)' coupling. If one requires the DM particle to have a purely axial U(1)' coupling, which would be the case if χ were a Majorana fermion and would reduce the impact of direct DM searches, the simplest possibility is that it is accompanied by one other new singlet fermion, but in this case the U(1)' charges of the SM leptons still do not vanish. This is also true in a range of models with multiple new singlet fermions with identical charges. Searching for a leptophobic model, we then introduce extra fermions that transform non-trivially under the SM gauge group. We find several such models if the DM fermion is accompanied by two or more other new fermions with non-identical charges, which may have interesting experimental signatures. We present benchmark representatives of the various model classes we discuss.

Implementation of polarization processes in a charge transport model applied on poly(ethylene naphthalate) films

NASA Astrophysics Data System (ADS)

Hoang, M.-Q.; Le Roy, S.; Boudou, L.; Teyssedre, G.

2016-06-01

One of the difficulties in unravelling transport processes in electrically insulating materials is the fact that the response, notably charging current transients, can have mixed contributions from orientation polarization and from space charge processes. This work aims at identifying and characterizing the polarization processes in a polar polymer in the time and frequency-domains and to implement the contribution of the polarization into a charge transport model. To do so, Alternate Polarization Current (APC) and Dielectric Spectroscopy measurements have been performed on poly(ethylene naphthalene 2,6-dicarboxylate) (PEN), an aromatic polar polymer, providing information on polarization mechanisms in the time- and frequency-domain, respectively. In the frequency-domain, PEN exhibits 3 relaxation processes termed β, β* (sub-glass transitions), and α relaxations (glass transition) in increasing order of temperature. Conduction was also detected at high temperatures. Dielectric responses were treated using a simplified version of the Havriliak-Negami model (Cole-Cole (CC) model), using 3 parameters per relaxation process, these parameters being temperature dependent. The time dependent polarization obtained from the CC model is then added to a charge transport model. Simulated currents issued from the transport model implemented with the polarization are compared with the measured APCs, showing a good consistency between experiments and simulations in a situation where the response comes essentially from dipolar processes.

Prediction on the charging demand for electric vehicles in Chengdu

NASA Astrophysics Data System (ADS)

yun, Cai; wanquan, Zhang; wei, You; pan, Mao

2018-03-01

The development of the electric vehicle charging station facilities speed directly affect the development of electric vehicle speed. And the charging demand of electric vehicles is one of the main factors influencing the electric vehicle charging facilities. The paper collected and collated car ownership in recent years, the use of elastic coefficient to predict Chengdu electric vehicle ownership, further modeling to give electric vehicle charging demand.

Two-phase charge-coupled device

NASA Technical Reports Server (NTRS)

Kosonocky, W. F.; Carnes, J. E.

1973-01-01

A charge-transfer efficiency of 99.99% per stage was achieved in the fat-zero mode of operation of 64- and 128-stage two-phase charge-coupled shift registers at 1.0-MHz clock frequency. The experimental two-phase charge-coupled shift registers were constructed in the form of polysilicon gates overlapped by aluminum gates. The unidirectional signal flow was accomplished by using n-type substrates with 0.5 to 1.0 ohm-cm resistivity in conjunction with a channel oxide thickness of 1000 A for the polysilicon gates and 3000 A for the aluminum gates. The operation of the tested shift registers with fat zero is in good agreement with the free-charge transfer characteristics expected for the tested structures. The charge-transfer losses observed when operating the experimental shift registers without the fat zero are attributed to fast interface state trapping. The analytical part of the report contains a review backed up by an extensive appendix of the free-charge transfer characteristics of CCD's in terms of thermal diffusion, self-induced drift, and fringing field drift. Also, a model was developed for the charge-transfer losses resulting from charge trapping by fast interface states. The proposed model was verified by the operation of the experimental two-phase charge-coupled shift registers.

Surface charge effects in protein adsorption on nanodiamonds.

PubMed

Aramesh, M; Shimoni, O; Ostrikov, K; Prawer, S; Cervenka, J

2015-03-19

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.

Investigating the Effect of Charge Hydration Asymmetry and Incorporating it in Continuum Solvation Framework

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Abhishek

One of the essential requirements of biomolecular modeling is an accurate description of water as a solvent. The challenge is to make this description computationally facile - reasonably fast, simple, robust and easy to incorporate into existing software packages, yet accurate. The most rigorous procedure to model the effect of aqueous solvent is to explicitly model every water molecule in the system. For many practical applications, this approach is computationally too intense, as the number of required water atoms is on an average at least one order of magnitude larger than the number of atoms of the molecule of interest. Implicit solvent models, in which solvent molecules are replaced by a continuous dielectric, have become a popular alternative to explicit solvent methods. However, implicit solvation models often lack various microscopic details which are crucial for accuracy. One such missing effect that is currently missing from popular implicit models is the so called effect of charge hydration asymmetry (CHA). The missing effect of charge hydration asymmetry - the asymmetric response of water upon the sign of solute charge - manifests a characteristic, strong dependence of solvation free energies on the sign of solute charge. Here, we incorporate this missing effect into the continuum solvation framework via the conceptually simplest Born equation and also in the generalized Born model. We identify the key electric multipole moments of model water molecules critical for the various degrees of CHA effect observed in studies based on molecular dynamics simulations using different rigid water models. We then use this gained insight to incorporate this effect first into the Born model and then into the generalized Born model. The proposed framework significantly improves accuracy of the hydration free energy estimates tested on a comprehensive set of varied molecular solutes - monovalent and divalent ions, small drug-like molecules, charged and uncharged amino acid dipeptides, and small proteins. We finally develop a methodology to resolve the issue with unacceptably large uncertainty that stems from a variety of fundamental and technical difficulties in experimental quantification of CHA from charged solutes. Using the proposed corrections in the continuum framework, we untangle the charge-asymmetric response of water from its symmetric response, and further circumvent the difficulties by extracting accurate estimate propensity of water to cause CHA from accurate experimental hydration free energies of neutral polar molecules. We show that the asymmetry in water's response is strong, about 50% of the symmetric response.

Fluctuations and correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bazavov, A.; Bhattacharya, Tanmoy; DeTar, C. E.; Ding, H.-T.; Gottlieb, Steven; Gupta, Rajan; Hegde, P.; Heller, Urs M.; Karsch, F.; Laermann, E.; Levkova, L.; Mukherjee, Swagato; Petreczky, P.; Schmidt, Christian; Soltz, R. A.; Soeldner, W.; Sugar, R.; Vranas, Pavlos M.

2012-08-01

We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results are obtained using calculations with tree-level improved gauge and the highly improved staggered quark actions with almost physical light and strange quark masses at three different values of the lattice cutoff. Our choice of parameters corresponds to a value of 160 MeV for the lightest pseudoscalar Goldstone mass and a physical value of the kaon mass. The three diagonal charge susceptibilities and the correlations among conserved charges have been extrapolated to the continuum limit in the temperature interval 150MeV≤T≤250MeV. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T≲150MeV. We observe significant deviations in the temperature range 160MeV≲T≲170MeV and qualitative differences in the behavior of the three conserved charge sectors. At T≃160MeV quadratic net baryon number fluctuations in QCD agree with HRG model calculations, while the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These findings are relevant to the discussion of freeze-out conditions in relativistic heavy ion collisions.

Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley "bracelet" and "rod" test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, "Charge asymmetries in hydration of polar solutes," J. Phys. Chem. B 112, 2405-2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

PubMed

Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin; Madden, Paul A; Simon, Patrice; Salanne, Mathieu

2013-01-17

Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon electrodes are simulated using molecular dynamics. We compare a simplified electrode model in which a constant, uniform charge is assigned to each carbon atom with a realistic model in which a constant potential is applied between the electrodes (the carbon charges are allowed to fluctuate). We show that the simulations performed with the simplified model do not provide a correct description of the properties of the system. First, the structure of the adsorbed electrolyte is partly modified. Second, dramatic differences are observed for the dynamics of the system during transient regimes. In particular, upon application of a constant applied potential difference, the increase in the temperature, due to the Joule effect, associated with the creation of an electric current across the cell follows Ohm's law, while unphysically high temperatures are rapidly observed when constant charges are assigned to each carbon atom.

Fermi-level effects in semiconductor processing: A modeling scheme for atomistic kinetic Monte Carlo simulators

NASA Astrophysics Data System (ADS)

Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.

2005-09-01

Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

PubMed Central

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-01-01

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry. PMID:25296776

Charging and breakdown in amorphous dielectrics: Phenomenological modeling approach and applications

NASA Astrophysics Data System (ADS)

Palit, Sambit

Amorphous dielectrics of different thicknesses (nm to mm) are used in various applications. Low temperature processing/deposition of amorphous thin-film dielectrics often result in defect-states or electronic traps. These traps are responsible for increased leakage currents and bulk charge trapping in many associated applications. Additional defects may be generated during regular usage, leading to electrical breakdown. Increased leakage currents, charge trapping and defect generation/breakdown are important and pervasive reliability concerns in amorphous dielectrics. We first explore the issue of charge accumulation and leakage in amorphous dielectrics. Historically, charge transport in amorphous dielectrics has been presumed, depending on the dielectric thickness, to be either bulk dominated (Frenkel-Poole (FP) emission) or contact dominated (Fowler-Nordheim tunneling). We develop a comprehensive dielectric charging modeling framework which solves for the transient and steady state charge accumulation and leakage currents in an amorphous dielectric, and show that for intermediate thickness dielectrics, the conventional assumption of FP dominated current transport is incorrect, and may lead to false extraction of dielectric parameters. We propose an improved dielectric characterization methodology based on an analytical approximation of our model. Coupled with ab-initio computed defect levels, the dielectric charging model explains measured leakage currents more accurately with lesser empiricism. We study RF-MEMS capacitive switches as one of the target applications of intermediate thickness amorphous dielectrics. To achieve faster analysis and design of RF-MEMS switches in particular, and electro-mechanical actuators in general, we propose a set of fundamental scaling relationships which are independent of specific physical dimensions and material properties; the scaling relationships provide an intrinsic classification of all electro-mechanical actuators. However, RF-MEMS capacitive switches are plagued by the reliability issue of temporal shifts of actuation voltages due to dielectric charge accumulation, often resulting in failure due to membrane stiction. Using the dielectric charging model, we show that in spite of unpredictable roughness of deposited dielectrics, there are predictable shifts in actuation voltages due to dielectric charging in RF-MEMS switches. We also propose a novel non-obtrusive, non-contact, fully electronic resonance based technique to characterize charging driven actuation shifts in RF-MEMS switches which overcomes limitations in conventionally used methods. Finally, we look into the issue of defect generation and breakdown in thick polymer dielectrics. Polymer materials often face premature electrical breakdown due to high electric fields and frequencies, and exposure to ambient humidity conditions. Using a field-driven correlated defect generation model, coupled with a model for temperature rise due to dielectric heating at AC stresses, we explain measured trends in time-to-breakdown and breakdown electric fields in polymer materials. Using dielectric heating we are able to explain the observed lifetime and dielectric strength reduction with increasing dielectric thicknesses. Performing lifetime measurements after exposure to controlled humidity conditions, we find that moisture ingress into a polymer material reduces activation barriers for chain breakage and increases dielectric heating. Overall, this thesis develops a comprehensive framework of dielectric charging, leakage and degradation of insulators of different thicknesses that have broad applications in multiple technologies.

Distinct cerebellar foliation anomalies in a CHD7 haploinsufficient mouse model of CHARGE syndrome.

PubMed

Whittaker, Danielle E; Kasah, Sahrunizam; Donovan, Alex P A; Ellegood, Jacob; Riegman, Kimberley L H; Volk, Holger A; McGonnell, Imelda; Lerch, Jason P; Basson, M Albert

2017-12-01

Mutations in the gene encoding the ATP dependent chromatin-remodeling factor, CHD7 are the major cause of CHARGE (Coloboma, Heart defects, Atresia of the choanae, Retarded growth and development, Genital-urinary anomalies, and Ear defects) syndrome. Neurodevelopmental defects and a range of neurological signs have been identified in individuals with CHARGE syndrome, including developmental delay, lack of coordination, intellectual disability, and autistic traits. We previously identified cerebellar vermis hypoplasia and abnormal cerebellar foliation in individuals with CHARGE syndrome. Here, we report mild cerebellar hypoplasia and distinct cerebellar foliation anomalies in a Chd7 haploinsufficient mouse model. We describe specific alterations in the precise spatio-temporal sequence of fissure formation during perinatal cerebellar development responsible for these foliation anomalies. The altered cerebellar foliation pattern in Chd7 haploinsufficient mice show some similarities to those reported in mice with altered Engrailed, Fgf8 or Zic1 gene expression and we propose that mutations or polymorphisms in these genes may modify the cerebellar phenotype in CHARGE syndrome. Our findings in a mouse model of CHARGE syndrome indicate that a careful analysis of cerebellar foliation may be warranted in patients with CHARGE syndrome, particularly in patients with cerebellar hypoplasia and developmental delay. © 2017 The Authors. American Journal of Medical Genetics Part C Published by Wiley Periodicals, Inc.

Bulk Charging of Dielectrics in Cryogenic Space Environments

NASA Technical Reports Server (NTRS)

Minow, J. I.; Coffey, V. N.; Blackwell, W. C., Jr.; Parker, L. N.; Jun, I.; Garrett, H. B.

2007-01-01

We use a 1-D bulk charging model to evaluate dielectric charging at cryogenic temperatures relevant to space systems using passive cooling to <100K or extended operations in permanently dark lunar craters and the lunar night.

Is the negative glow plasma of a direct current glow discharge negatively charged?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogdanov, E. A.; Saifutdinov, A. I.; Demidov, V. I., E-mail: Vladimir.Demidov@mail.wvu.edu

A classic problem in gas discharge physics is discussed: what is the sign of charge density in the negative glow region of a glow discharge? It is shown that traditional interpretations in text-books on gas discharge physics that states a negative charge of the negative glow plasma are based on analogies with a simple one-dimensional model of discharge. Because the real glow discharges with a positive column are always two-dimensional, the transversal (radial) term in divergence with the electric field can provide a non-monotonic axial profile of charge density in the plasma, while maintaining a positive sign. The numerical calculationmore » of glow discharge is presented, showing a positive space charge in the negative glow under conditions, where a one-dimensional model of the discharge would predict a negative space charge.« less

Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpy of vaporization.

PubMed

Puri, Swati; Chickos, James S; Welsh, William J

2002-01-01

Three-dimensional Quantitative Structure-Property Relationship (QSPR) models have been derived using Comparative Molecular Field Analysis (CoMFA) to correlate the vaporization enthalpies of a representative set of polychlorinated biphenyls (PCBs) at 298.15 K with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as inertial, as is, and atom fit, were employed in this study. The CoMFA models were also developed using different partial charge formalisms, namely, electrostatic potential (ESP) charges and Gasteiger-Marsili (GM) charges. The most predictive model for vaporization enthalpy (Delta(vap)H(m)(298.15 K)), with atom fit alignment and Gasteiger-Marsili charges, yielded r2 values 0.852 (cross-validated) and 0.996 (conventional). The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for the meta- and para-substituted isomers. This model was used to predict Delta(vap)H(m)(298.15 K) of the entire set of 209 PCB congeners.

Evaluating the Use of Antibody Variable Region (Fv) Charge as a Risk Assessment Tool for Predicting Typical Cynomolgus Monkey Pharmacokinetics*

PubMed Central

Bumbaca Yadav, Daniela; Sharma, Vikas K.; Boswell, Charles Andrew; Hotzel, Isidro; Tesar, Devin; Shang, Yonglei; Ying, Yong; Fischer, Saloumeh K.; Grogan, Jane L.; Chiang, Eugene Y.; Urban, Konnie; Ulufatu, Sheila; Khawli, Leslie A.; Prabhu, Saileta; Joseph, Sean; Kelley, Robert F.

2015-01-01

The pharmacokinetic (PK) behavior of monoclonal antibodies in cynomolgus monkeys (cynos) is generally translatable to that in humans. Unfortunately, about 39% of the antibodies evaluated for PKs in cynos have fast nonspecific (or non-target-mediated) clearance (in-house data). An empirical model relating variable region (Fv) charge and hydrophobicity to cyno nonspecific clearance was developed to gauge the risk an antibody would have for fast nonspecific clearance in the monkey. The purpose of this study was to evaluate the predictability of this empirical model on cyno nonspecific clearance with antibodies specifically engineered to have either high or low Fv charge. These amino acid changes were made in the Fv region of two test antibodies, humAb4D5-8 and anti-lymphotoxin α. The humAb4D5-8 has a typical nonspecific clearance in cynos, and by making it more positively charged, the antibody acquires fast nonspecific clearance, and making it less positively charged did not impact its clearance. Anti-lymphotoxin α has fast nonspecific clearance in cynos, and making it more positively charged caused it to clear even faster, whereas making it less positively charged caused it to clear slower and within the typical range. These trends in clearance were also observed in two other preclinical species, mice and rats. The effect of modifying Fv charge on subcutaneous bioavailability was also examined, and in general bioavailability was inversely related to the direction of the Fv charge change. Thus, modifying Fv charge appears to impact antibody PKs, and the changes tended to correlate with those predicted by the empirical model. PMID:26491012

Mathematical model of silicon smelting process basing on pelletized charge from technogenic raw materials

NASA Astrophysics Data System (ADS)

Nemchinova, N. V.; Tyutrin, A. A.; Salov, V. M.

2018-03-01

The silicon production process in the electric arc reduction furnaces (EAF) is studied using pelletized charge as an additive to the standard on the basis of the generated mathematical model. The results obtained due to the model will contribute to the analysis of the charge components behavior during melting with the achievement of optimum final parameters of the silicon production process. The authors proposed using technogenic waste as a raw material for the silicon production in a pelletized form using liquid glass and aluminum production dust from the electrostatic precipitators as a binder. The method of mathematical modeling with the help of the ‘Selector’ software package was used as a basis for the theoretical study. A model was simulated with the imitation of four furnace temperature zones and a crystalline silicon phase (25 °C). The main advantage of the created model is the ability to analyze the behavior of all burden materials (including pelletized charge) in the carbothermic process. The behavior analysis is based on the thermodynamic probability data of the burden materials interactions in the carbothermic process. The model accounts for 17 elements entering the furnace with raw materials, electrodes and air. The silicon melt, obtained by the modeling, contained 91.73 % wt. of the target product. The simulation results showed that in the use of the proposed combined charge, the recovery of silicon reached 69.248 %, which is in good agreement with practical data. The results of the crystalline silicon chemical composition modeling are compared with the real silicon samples of chemical analysis data, which showed the results of convergence. The efficiency of the mathematical modeling methods in the studying of the carbothermal silicon obtaining process with complex interphase transformations and the formation of numerous intermediate compounds using a pelletized charge as an additive to the traditional one is shown.

Electro-thermal battery model identification for automotive applications

NASA Astrophysics Data System (ADS)

Hu, Y.; Yurkovich, S.; Guezennec, Y.; Yurkovich, B. J.

This paper describes a model identification procedure for identifying an electro-thermal model of lithium ion batteries used in automotive applications. The dynamic model structure adopted is based on an equivalent circuit model whose parameters are scheduled on the state-of-charge, temperature, and current direction. Linear spline functions are used as the functional form for the parametric dependence. The model identified in this way is valid inside a large range of temperatures and state-of-charge, so that the resulting model can be used for automotive applications such as on-board estimation of the state-of-charge and state-of-health. The model coefficients are identified using a multiple step genetic algorithm based optimization procedure designed for large scale optimization problems. The validity of the procedure is demonstrated experimentally for an A123 lithium ion iron-phosphate battery.

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

PubMed

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

2010-07-28

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

Instantaneous charge state of uranium projectiles in fully ionized plasmas from energy loss experiments

NASA Astrophysics Data System (ADS)

Morales, Roberto; Barriga-Carrasco, Manuel D.; Casas, David

2017-04-01

The instantaneous charge state of uranium ions traveling through a fully ionized hydrogen plasma has been theoretically studied and compared with one of the first energy loss experiments in plasmas, carried out at GSI-Darmstadt by Hoffmann et al. in the 1990s. For this purpose, two different methods to estimate the instantaneous charge state of the projectile have been employed: (1) rate equations using ionization and recombination cross sections and (2) equilibrium charge state formulas for plasmas. Also, the equilibrium charge state has been obtained using these ionization and recombination cross sections and compared with the former equilibrium formulas. The equilibrium charge state of projectiles in plasmas is not always reached, and it depends mainly on the projectile velocity and the plasma density. Therefore, a non-equilibrium or an instantaneous description of the projectile charge is necessary. The charge state of projectile ions cannot be measured, except after exiting the target, and experimental data remain very scarce. Thus, the validity of our charge state model is checked by comparing the theoretical predictions with an energy loss experiment, as the energy loss has a generally quadratic dependence on the projectile charge state. The dielectric formalism has been used to calculate the plasma stopping power including the Brandt-Kitagawa (BK) model to describe the charge distribution of the projectile. In this charge distribution, the instantaneous number of bound electrons instead of the equilibrium number has been taken into account. Comparing our theoretical predictions with experiments, it is shown the necessity of including the instantaneous charge state and the BK charge distribution for a correct energy loss estimation. The results also show that the initial charge state has a strong influence in order to estimate the energy loss of the uranium ions.

Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silva, Arnaldo F.; Richter, Wagner E.; Bruns, Roy E., E-mail: bruns@iqm.unicamp.br

The Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol{sup −1} on H-bond formation compared with the experimental values of 141 and 53 km mol{sup −1}. The symmetric stretching ofmore » the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C{sub 2v} axis. The largest calculated increase of 107 km mol{sup −1} is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol{sup −1} total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol{sup −1} on HF dimerization and 592 km mol{sup −1} on HF:H{sub 2}O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone explain 145, 237, and 574 km mol{sup −1} of the H-bond stretching intensity enhancements for the water and HF dimers and their heterodimer compared with total increments of 149, 321, and 592 km mol{sup −1}, respectively.« less

Spacecraft-charging mitigation of a high-power electron beam emitted by a magnetospheric spacecraft: Simple theoretical model for the transient of the spacecraft potential

DOE PAGES

Castello, Federico Lucco; Delzanno, Gian Luca; Borovsky, Joseph E.; ...

2018-05-29

A spacecraft-charging mitigation scheme necessary for the operation of a high-power electron beam in the low-density magnetosphere is analyzed. The scheme is based on a plasma contactor, i.e. a high-density charge-neutral plasma emitted prior to and during beam emission, and its ability to emit high ion currents without strong space-charge limitations. A simple theoretical model for the transient of the spacecraft potential and contactor expansion during beam emission is presented. The model focuses on the contactor ion dynamics and is valid in the limit when the ion contactor current is equal to the beam current. The model is found inmore » very good agreement with Particle-In-Cell simulations over a large parametric study that varies the initial expansion time of the contactor, the contactor current and the ion mass. The model highlights the physics of the spacecraft-charging mitigation scheme, indicating that the most important part of the dynamics is the evolution of the outermost ion front which is pushed away by the charge accumulated in the system by the beam. The model can be also used to estimate the long-time evolution of the spacecraft potential. For a short contactor expansion (0.3 or 0.6 ms Helium plasma or 0.8 ms Argon plasma, both with 1 mA current) it yields a peak spacecraft potential of the order of 1-3 kV. This implies that a 1-mA relativistic electron beam would be easily emitted by the spacecraft.« less

Spacecraft-charging mitigation of a high-power electron beam emitted by a magnetospheric spacecraft: Simple theoretical model for the transient of the spacecraft potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Castello, Federico Lucco; Delzanno, Gian Luca; Borovsky, Joseph E.

A spacecraft-charging mitigation scheme necessary for the operation of a high-power electron beam in the low-density magnetosphere is analyzed. The scheme is based on a plasma contactor, i.e. a high-density charge-neutral plasma emitted prior to and during beam emission, and its ability to emit high ion currents without strong space-charge limitations. A simple theoretical model for the transient of the spacecraft potential and contactor expansion during beam emission is presented. The model focuses on the contactor ion dynamics and is valid in the limit when the ion contactor current is equal to the beam current. The model is found inmore » very good agreement with Particle-In-Cell simulations over a large parametric study that varies the initial expansion time of the contactor, the contactor current and the ion mass. The model highlights the physics of the spacecraft-charging mitigation scheme, indicating that the most important part of the dynamics is the evolution of the outermost ion front which is pushed away by the charge accumulated in the system by the beam. The model can be also used to estimate the long-time evolution of the spacecraft potential. For a short contactor expansion (0.3 or 0.6 ms Helium plasma or 0.8 ms Argon plasma, both with 1 mA current) it yields a peak spacecraft potential of the order of 1-3 kV. This implies that a 1-mA relativistic electron beam would be easily emitted by the spacecraft.« less

Electrostatic dust transport on the surfaces of airless bodies

NASA Astrophysics Data System (ADS)

Wang, X.; Schwan, J.; Hsu, H. W.; Horanyi, M.

2015-12-01

The surfaces of airless bodies are charged due to the exposure to solar wind plasma and UV radiation. Dust particles on the regolith of these surfaces can become charged, and may move and even get lofted due to electrostatic force. Electrostatic dust transport has been a long-standing problem that may be related to many observed phenomena on the surfaces of airless planetary bodies, including the lunar horizon glow, the dust ponds on asteroid Eros, the spokes in Saturn's rings, and more recently, the collection of dust particles ejected off Comet 67P, observed by Rosetta. In order to resolve these puzzles, a handful of laboratory experiments have been performed in the past and demonstrated that dust indeed moves and lifts from surfaces exposed to plasma. However, the exact mechanisms for the mobilization of dust particles still remain a mystery. Current charging models, including the so-called "shared charge model" and the charge fluctuation theory, will be discussed. It is found that neither of these models can explain the results from either laboratory experiments or in-situ observations. Recently, single dust trajectories were captured with our new dust experiments, enabling novel micro-scale investigations. The particles' initial launch speeds and size distributions are analyzed, and a new so-called "patched charge model" is proposed to explain our findings. We identify the role of plasma micro-cavities that are formed in-between neighboring dust particles. The emitted secondary or photo- electrons are proposed to be absorbed inside the micro-cavities, resulting in significant charge accumulation on the exposed patches of the surfaces of neighboring particles. The resulting enhanced Coulomb force (repulsion) between particles is likely the dominant force to mobilize and lift them off the surface. The role of other properties, including surface morphology, cohesion and photoelectron charging, will also be discussed.

Semi-idealized modeling of lightning initiation related to vertical air motion and cloud microphysics

NASA Astrophysics Data System (ADS)

Wang, Fei; Zhang, Yijun; Zheng, Dong; Xu, Liangtao; Zhang, Wenjuan; Meng, Qing

2017-10-01

A three-dimensional charge-discharge numerical model is used, in a semi-idealized mode, to simulate a thunder-storm cell. Characteristics of the graupel microphysics and vertical air motion associated with the lightning initiation are revealed, which could be useful in retrieving charge strength during lightning when no charge-discharge model is available. The results show that the vertical air motion at the lightning initiation sites ( W ini) has a cubic polynomial correlation with the maximum updraft of the storm cell ( W cell-max), with the adjusted regression coefficient R 2 of approximately 0.97. Meanwhile, the graupel mixing ratio at the lightning initiation sites ( q g-ini) has a linear correlation with the maximum graupel mixing ratio of the storm cell ( q g-cell-max) and the initiation height ( z ini), with the coefficients being 0.86 and 0.85, respectively. These linear correlations are more significant during the middle and late stages of lightning activity. A zero-charge zone, namely, the area with very low net charge density between the main positive and negative charge layers, appears above the area of q g-cell-max and below the upper edge of the graupel region, and is found to be an important area for lightning initiation. Inside the zero-charge zone, large electric intensity forms, and the ratio of q ice (ice crystal mixing ratio) to q g (graupel mixing ratio) illustrates an exponential relationship to q g-ini. These relationships provide valuable clues to more accurately locating the high-risk area of lightning initiation in thunderstorms when only dual-polarization radar data or outputs from numerical models without charging/discharging schemes are available. The results can also help understand the environmental conditions at lightning initiation sites.

Charge heterogeneity of surfaces: mapping and effects on surface forces.

PubMed

Drelich, Jaroslaw; Wang, Yu U

2011-07-11

The DLVO theory treats the total interaction force between two surfaces in a liquid medium as an arithmetic sum of two components: Lifshitz-van der Waals and electric double layer forces. Despite the success of the DLVO model developed for homogeneous surfaces, a vast majority of surfaces of particles and materials in technological systems are of a heterogeneous nature with a mosaic structure composed of microscopic and sub-microscopic domains of different surface characteristics. In such systems, the heterogeneity of the surface can be more important than the average surface character. Attractions can be stronger, by orders of magnitude, than would be expected from the classical mean-field DLVO model when area-averaged surface charge or potential is employed. Heterogeneity also introduces anisotropy of interactions into colloidal systems, vastly ignored in the past. To detect surface heterogeneities, analytical tools which provide accurate and spatially resolved information about material surface chemistry and potential - particularly at microscopic and sub-microscopic resolutions - are needed. Atomic force microscopy (AFM) offers the opportunity to locally probe not only changes in material surface characteristic but also charges of heterogeneous surfaces through measurements of force-distance curves in electrolyte solutions. Both diffuse-layer charge densities and potentials can be calculated by fitting the experimental data with a DLVO theoretical model. The surface charge characteristics of the heterogeneous substrate as recorded by AFM allow the charge variation to be mapped. Based on the obtained information, computer modeling and simulation can be performed to study the interactions among an ensemble of heterogeneous particles and their collective motions. In this paper, the diffuse-layer charge mapping by the AFM technique is briefly reviewed, and a new Diffuse Interface Field Approach to colloid modeling and simulation is briefly discussed. Copyright © 2011 Elsevier B.V. All rights reserved.

Modeling and Data Analysis at the CCMC to Determine Threat of Spacecraft Surface Charging in Low Earth Orbit

NASA Astrophysics Data System (ADS)

Rastaetter, L.; Kuznetsova, M. M.; Zheng, Y.; Jordanova, V.; Yu, Y.; Minow, J. I.

2016-12-01

Spacecraft surface charging in Low-Earth Orbit occurs primarily in regions of low plasma density when precipitating electrons drive the spacecraft potential. Sudden changes in electric potentials occur when a spacecraft enters and leaves the sunlit region.At the Community Coordinated Modeling Center, we can employ a multitude of models of the ionosphere-thermosphere and inner magnetosphere to identify regions where spacecraft charging can occur based on thresholds of electron precipitation flux and energy and track the proximity of those areas to positions of satellites of interest. The identified regions will be validated and refined based on satellite observations. This work is in conjunction with the Spacecraft Charging Challenge organized by the GEM Workshop in collaboration with CCMC and the SHIELDS project at LANL.

A comparison of experimental and computer model results on the charge-exchange plasma flow from a 30 cm mercury ion thruster

NASA Technical Reports Server (NTRS)

Gabriel, S. B.; Kaufman, H. R.

1982-01-01

Ion thrusters can be used in a variety of primary and auxiliary space-propulsion applications. A thruster produces a charge-exchange plasma which can interact with various systems on the spacecraft. The propagation of the charge-exchange plasma is crucial in determining the interaction of that plasma with the spacecraft. This paper compares experimental measurements with computer model predictions of the propagation of the charge-exchange plasma from a 30 cm mercury ion thruster. The plasma potentials, and ion densities, and directed energies are discussed. Good agreement is found in a region upstream of, and close to, the ion thruster optics. Outside of this region the agreement is reasonable in view of the modeling difficulties.

Dynamic modeling of spacecraft in a collisionless plasma

NASA Technical Reports Server (NTRS)

Katz, I.; Parks, D. E.; Wang, S. S.; Wilson, A.

1977-01-01

A new computational model is described which can simulate the charging of complex geometrical objects in three dimensions. Two sample calculations are presented. In the first problem, the capacitance to infinity of a complex object similar to a satellite with solar array paddles is calculated. The second problem concerns the dynamical charging of a conducting cube partially covered with a thin dielectric film. In this calculation, the photoemission results in differential charging of the object.

Charging stations location model based on spatiotemporal electromobility use patterns

NASA Astrophysics Data System (ADS)

Pagany, Raphaela; Marquardt, Anna; Zink, Roland

2016-04-01

One of the major challenges for mainstream adoption of electric vehicles is the provision of infrastructure for charging the batteries of the vehicles. The charging stations must not only be located dense enough to allow users to complete their journeys, but the electric energy must also be provided from renewable sources in order to truly offer a transportation with less CO2 emissions. The examination of potential locations for the charging of electric vehicles can facilitate the adaption of electromobility and the integration of electronic vehicles in everyday life. A geographic information system (GIS) based model for optimal location of charging stations in a small and regional scale is presented. This considers parameters such as the forecast of electric vehicle use penetration, the relevant weight of diverse point of interests and the distance between parking area and destination for different vehicle users. In addition to the spatial scale the temporal modelling of the energy demand at the different charging locations has to be considerate. Depending on different user profiles (commuters, short haul drivers etc.) the frequency of charging vary during the day, the week and the year. In consequence, the spatiotemporal variability is a challenge for a reliable energy supply inside a decentralized renewable energy system. The presented model delivers on the one side the most adequate identified locations for charging stations and on the other side the interaction between energy supply and demand for electromobility under the consideration of temporal aspects. Using ESRI ArcGIS Desktop, first results for the case study region of Lower Bavaria are generated. The aim of the concept is to keep the model transferable to other regions and also open to integrate further and more detailed user profiles, derived from social studies about i.e. the daily behavior and the perception of electromobility in a next step.

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

Chemically assembled double-dot single-electron transistor analyzed by the orthodox model considering offset charge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kano, Shinya; Maeda, Kosuke; Majima, Yutaka, E-mail: majima@msl.titech.ac.jp

2015-10-07

We present the analysis of chemically assembled double-dot single-electron transistors using orthodox model considering offset charges. First, we fabricate chemically assembled single-electron transistors (SETs) consisting of two Au nanoparticles between electroless Au-plated nanogap electrodes. Then, extraordinary stable Coulomb diamonds in the double-dot SETs are analyzed using the orthodox model, by considering offset charges on the respective quantum dots. We determine the equivalent circuit parameters from Coulomb diamonds and drain current vs. drain voltage curves of the SETs. The accuracies of the capacitances and offset charges on the quantum dots are within ±10%, and ±0.04e (where e is the elementary charge),more » respectively. The parameters can be explained by the geometrical structures of the SETs observed using scanning electron microscopy images. Using this approach, we are able to understand the spatial characteristics of the double quantum dots, such as the relative distance from the gate electrode and the conditions for adsorption between the nanogap electrodes.« less

A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode model.

PubMed

Shimazaki, Tomomi; Nakajima, Takahito

2017-05-21

This paper discusses an ideal diode model with hot charge-transfer (CT) states to analyze the power conversion efficiency of an organic photocell. A free carrier generation mechanism via sunlight in an organic photocell consists of four microscopic processes: photon absorption, exciton dissociation, CT, and charge separation. The hot CT state effect has been actively investigated to understand the charge separation process. We previously reported a theoretical method to calculate the efficiency of the charge separation process via a hot CT state (T. Shimazaki et al., Phys. Chem. Chem. Phys., 2015, 17, 12538 and J. Chem. Phys., 2016, 144, 234906). In this paper, we integrate the simulation method into the ideal photocell diode model and calculate several properties such as short circuit current, open circuit voltage, and power conversion efficiency. Our results highlight that utilizing the dimensional (entropy) effect together with the hot CT state can play an essential role in developing more efficient organic photocell devices.

Multiscale three-dimensional simulations of charge gain and transport in diamond

NASA Astrophysics Data System (ADS)

Dimitrov, D. A.; Busby, R.; Cary, J. R.; Ben-Zvi, I.; Rao, T.; Smedley, J.; Chang, X.; Keister, J. W.; Wu, Q.; Muller, E.

2010-10-01

A promising new concept of a diamond-amplified photocathode for generation of high-current, high-brightness, and low thermal emittance electron beams was recently proposed and is currently under active development. Detailed understanding of physical processes with multiple energy and time scales is required to design reliable and efficient diamond-amplifier cathodes. We have implemented models, within the VORPAL computational framework, to simulate secondary electron generation and charge transport in diamond in order to facilitate the investigation of the relevant effects involved. The models include inelastic scattering of electrons and holes for generation of electron-hole pairs, elastic, phonon, and charge impurity scattering. We describe the integrated modeling capabilities we developed and present results on charge gain and collection efficiency as a function of primary electron energy and applied electric field. We compare simulation results with available experimental data. The simulations show an overall qualitative agreement with the observed charge gain from transmission mode experiments and have enabled better understanding of the collection efficiency measurements.

Electrohydrodynamics of drops in strong electric fields: Simulations and theory

NASA Astrophysics Data System (ADS)

Saintillan, David; Das, Debasish

2016-11-01

Weakly conducting dielectric liquid drops suspended in another dielectric liquid exhibit a wide range of dynamical behaviors when subject to an applied uniform electric field contingent on field strength and material properties. These phenomena are best described by the much celebrated Maylor-Taylor leaky dielectric model that hypothesizes charge accumulation on the drop-fluid interface and prescribes a balance between charge relaxation, the jump in Ohmic currents and charge convection by the interfacial fluid flow. Most previous numerical simulations based on this model have either neglected interfacial charge convection or restricted themselves to axisymmetric drops. In this work, we develop a three-dimensional boundary element method for the complete leaky dielectric model to systematically study the deformation and dynamics of liquid drops in electric fields. The inclusion of charge convection in our simulation permits us to investigate drops in the Quincke regime, in which experiments have demonstrated symmetry-breaking bifurcations leading to steady electrorotation. Our simulation results show excellent agreement with existing experimental data and small deformation theories. ACSPRF Grant 53240-ND9.

Electric field mill network products to improve detection of the lightning hazard

NASA Technical Reports Server (NTRS)

Maier, Launa M.

1987-01-01

An electric field mill network has been used at Kennedy Space Center for over 10 years as part of the thunderstorm detection system. Several algorithms are currently available to improve the informational output of the electric field mill data. The charge distributions of roughly 50 percent of all lightning can be modeled as if they reduced the charged cloud by a point charge or a point dipole. Using these models, the spatial differences in the lightning induced electric field changes, and a least squares algorithm to obtain an optimum solution, the three-dimensional locations of the lightning charge centers can be located. During the lifetime of a thunderstorm, dynamically induced charging, modeled as a current source, can be located spatially with measurements of Maxwell current density. The electric field mills can be used to calculate the Maxwell current density at times when it is equal to the displacement current density. These improvements will produce more accurate assessments of the potential electrical activity, identify active cells, and forecast thunderstorm termination.

Toward the description of electrostatic interactions between globular proteins: potential of mean force in the primitive model.

PubMed

Dahirel, Vincent; Jardat, Marie; Dufrêche, Jean-François; Turq, Pierre

2007-09-07

Monte Carlo simulations are used to calculate the exact potential of mean force between charged globular proteins in aqueous solution. The aim of the present paper is to study the influence of the ions of the added salt on the effective interaction between these nanoparticles. The charges of the model proteins, either identical or opposite, are either central or distributed on a discrete pattern. Contrarily to Poisson-Boltzmann predictions, attractive, and repulsive direct forces between proteins are not screened similarly. Moreover, it has been shown that the relative orientations of the charge patterns strongly influence salt-mediated interactions. More precisely, for short distances between the proteins, ions enhance the difference of the effective forces between (i) like-charged and oppositely charged proteins, (ii) attractive and repulsive relative orientations of the proteins, which may affect the selectivity of protein/protein recognition. Finally, such results observed with the simplest models are applied to a more elaborate one to demonstrate their generality.

Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2011-09-28

We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to generalized Born models. First, our results suggest a new perspective for analyzing fast electrostatic models: the separation of variables between material properties (the dielectric constants) and geometry (the solute dielectric boundary and charge distribution). Second, we find that the eigenfunctions of the reaction-potential operator are exactly preserved in the BIBEE model for the sphere, which supports the use of this approximation for analyzing charge-charge interactions in molecular binding. Third, a comparison of BIBEE to the recent GBε theory suggests a modified BIBEE model capable of predicting electrostatic solvation free energies to within 4% of a full numerical Poisson calculation. This modified model leads to a projection-framework understanding of BIBEE and suggests opportunities for future improvements. © 2011 American Institute of Physics

Polarizability effects on the structure and dynamics of ionic liquids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br; Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM; Ribeiro, Mauro C. C.

2014-04-14

Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibriummore » structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.« less

Thermally coupled moving boundary model for charge-discharge of LiFePO4/C cells

NASA Astrophysics Data System (ADS)

Khandelwal, Ashish; Hariharan, Krishnan S.; Gambhire, Priya; Kolake, Subramanya Mayya; Yeo, Taejung; Doo, Seokgwang

2015-04-01

Optimal thermal management is a key requirement in commercial utilization of lithium ion battery comprising of phase change electrodes. In order to facilitate design of battery packs, thermal management systems and fast charging profiles, a thermally coupled electrochemical model that takes into account the phase change phenomenon is required. In the present work, an electrochemical thermal model is proposed which includes the biphasic nature of phase change electrodes, such as lithium iron phosphate (LFP), via a generalized moving boundary model. The contribution of phase change to the heat released during the cell operation is modeled using an equivalent enthalpy approach. The heat released due to phase transformation is analyzed in comparison with other sources of heat such as reversible, irreversible and ohmic. Detailed study of the thermal behavior of the individual cell components with changing ambient temperature, rate of operation and heat transfer coefficient is carried out. Analysis of heat generation in the various regimes is used to develop cell design and operating guidelines. Further, different charging protocols are analyzed and a model based methodology is suggested to design an efficient quick charging protocol.

Enhanced charging kinetics of porous electrodes: surface conduction as a short-circuit mechanism.

PubMed

Mirzadeh, Mohammad; Gibou, Frederic; Squires, Todd M

2014-08-29

We use direct numerical simulations of the Poisson-Nernst-Planck equations to study the charging kinetics of porous electrodes and to evaluate the predictive capabilities of effective circuit models, both linear and nonlinear. The classic transmission line theory of de Levie holds for general electrode morphologies, but only at low applied potentials. Charging dynamics are slowed appreciably at high potentials, yet not as significantly as predicted by the nonlinear transmission line model of Biesheuvel and Bazant. We identify surface conduction as a mechanism which can effectively "short circuit" the high-resistance electrolyte in the bulk of the pores, thus accelerating the charging dynamics and boosting power densities. Notably, the boost in power density holds only for electrode morphologies with continuous conducting surfaces in the charging direction.

Charge Sharing and Charge Loss in a Cadmium-Zinc-Telluride Fine-Pixel Detector Array

NASA Technical Reports Server (NTRS)

Gaskin, J. A.; Sharma, D. P.; Ramsey, B. D.; Six, N. Frank (Technical Monitor)

2002-01-01

Because of its high atomic number, room temperature operation, low noise, and high spatial resolution a Cadmium-Zinc-Telluride (CZT) multi-pixel detector is ideal for hard x-ray astrophysical observation. As part of on-going research at MSFC (Marshall Space Flight Center) to develop multi-pixel CdZnTe detectors for this purpose, we have measured charge sharing and charge loss for a 4x4 (750micron pitch), lmm thick pixel array and modeled these results using a Monte-Carlo simulation. This model was then used to predict the amount of charge sharing for a much finer pixel array (with a 300micron pitch). Future work will enable us to compare the simulated results for the finer array to measured values.

Predictors of resource utilization in transsphenoidal surgery for Cushing disease.

PubMed

Little, Andrew S; Chapple, Kristina

2013-08-01

The short-term cost associated with subspecialized surgical care is an increasingly important metric and economic concern. This study sought to determine factors associated with hospital charges in patients undergoing transsphenoidal surgery for Cushing disease in an effort to identify the drivers of resource utilization. The authors analyzed the Nationwide Inpatient Sample (NIS) hospital discharge database from 2007 to 2009 to determine factors that influenced hospital charges in patients who had undergone transsphenoidal surgery for Cushing disease. The NIS discharge database approximates a 20% sample of all inpatient admissions to nonfederal US hospitals. A multistep regression model was developed that adjusted for patient demographics, acuity measures, comorbidities, hospital characteristics, and complications. In 116 hospitals, 454 transsphenoidal operations were performed. The mean hospital charge was $48,272 ± $32,060. A multivariate regression model suggested that the primary driver of resource utilization was length of stay (LOS), followed by surgeon volume, hospital characteristics, and postoperative complications. A 1% increase in LOS increased hospital charges by 0.60%. Patient charges were 13% lower when performed by high-volume surgeons compared with low-volume surgeons and 22% lower in large hospitals compared with small hospitals. Hospital charges were 12% lower in cases with no postoperative neurological complications. The proposed model accounted for 46% of hospital charge variance. This analysis of hospital charges in transsphenoidal surgery for Cushing disease suggested that LOS, hospital characteristics, surgeon volume, and postoperative complications are important predictors of resource utilization. These findings may suggest opportunities for improvement.

Microtubules as mechanical force sensors.

PubMed

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.

Formation of charged nanoparticles in hydrocarbon flames: principal mechanisms

NASA Astrophysics Data System (ADS)

Starik, A. M.; Savel'ev, A. M.; Titova, N. S.

2008-11-01

The processes of charged gaseous and particulate species formation in sooting hydrocarbon/air flame are studied. The original kinetic model, comprising the chemistry of neutral and charged gaseous species, generation of primary clusters, which then undergo charging due to attachment of ions and electrons to clusters and via thermoemission, and coagulation of charged-charged, charged-neutral and neutral-neutral particles, is reported. The analysis shows that the principal mechanisms of charged particle origin in hydrocarbon flames are associated with the attachment of ions and electrons produced in the course of chemoionization reactions to primary small clusters and particles and coagulation via charged-charged and charged-neutral particle interaction. Thermal ionization of particles does not play a significant role in the particle charging. This paper was presented at the Third International Symposium on Nonequilibrium Process, combustion, and Atmospheric Phenomena (Dagomys, Sochi, Russia, 25-29 June 2007).

Modelling charge interactions in the prion protein: predictions for pathogenesis.

PubMed

Warwicker, J

1999-04-30

Calculations are presented for the pH-dependence of stability and membrane charge complementarity of prion protein fragments. The theoretical results are compared with reported characterisations of prion protein folding in vitro. Discussion of models for conformational change and pathogenesis in vivo leads to the prediction of amino acids that could mediate sensitivity to the endosomal pH and to a design strategy for recombinant prion proteins with an increased susceptibility to prion proteinSc-like properties in vitro. In this model, the protective effect of certain basic polymorphisms can be interpreted in terms of oligomerisation on a negatively-charged surface.

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Office-based deep sedation for pediatric ophthalmologic procedures using a sedation service model.

PubMed

Lalwani, Kirk; Tomlinson, Matthew; Koh, Jeffrey; Wheeler, David

2012-01-01

Aims. (1) To assess the efficacy and safety of pediatric office-based sedation for ophthalmologic procedures using a pediatric sedation service model. (2) To assess the reduction in hospital charges of this model of care delivery compared to the operating room (OR) setting for similar procedures. Background. Sedation is used to facilitate pediatric procedures and to immobilize patients for imaging and examination. We believe that the pediatric sedation service model can be used to facilitate office-based deep sedation for brief ophthalmologic procedures and examinations. Methods. After IRB approval, all children who underwent office-based ophthalmologic procedures at our institution between January 1, 2000 and July 31, 2008 were identified using the sedation service database and the electronic health record. A comparison of hospital charges between similar procedures in the operating room was performed. Results. A total of 855 procedures were reviewed. Procedure completion rate was 100% (C.I. 99.62-100). There were no serious complications or unanticipated admissions. Our analysis showed a significant reduction in hospital charges (average of $1287 per patient) as a result of absent OR and recovery unit charges. Conclusions. Pediatric ophthalmologic minor procedures can be performed using a sedation service model with significant reductions in hospital charges.

Thermal modeling of a Ni-H2 battery cell

NASA Technical Reports Server (NTRS)

Ryu, Si-Ok; Dewitt, K. J.; Keith, T. G.

1991-01-01

The nickel-hydrogen secondary battery has many desirable features which make it attractive for satellite power systems. It can provide a significant improvement over the energy density of present spacecraft nickel-cadnium batteries, combined with longer life, tolerance to overcharge and possibility of state-of-charge indication. However, to realize these advantages, accurate thermal modeling of nickel-hydrogen cells is required in order to properly design the battery pack so that it operates within a specified temperature range during the operation. Maintenance of a low operating temperature and a uniform temperature profile within the cell will yield better reliability, improved cycle life and better charge/discharge efficiencies. This research has the objective of developing and testing a thermal model which can be used to characterize battery operation. Primarily, temperature distribution with the heat generation rates as a function of position and time will be evaluated for a Ni-H2 cell in the three operating modes: (1) charge cycle, (2) discharge cycle, and (3) overcharge condition, if applicable. Variables to be examined include charging current, discharge rates, state of charge, pressure and temperature. Once the thermal model has been developed, this resulting model will predict the actual operating temperature and temperature gradient for the specific cell geometry to be used.

A dynamic plug flow reactor model for a vanadium redox flow battery cell

NASA Astrophysics Data System (ADS)

Li, Yifeng; Skyllas-Kazacos, Maria; Bao, Jie

2016-04-01

A dynamic plug flow reactor model for a single cell VRB system is developed based on material balance, and the Nernst equation is employed to calculate cell voltage with consideration of activation and concentration overpotentials. Simulation studies were conducted under various conditions to investigate the effects of several key operation variables including electrolyte flow rate, upper SOC limit and input current magnitude on the cell charging performance. The results show that all three variables have a great impact on performance, particularly on the possibility of gassing during charging at high SOCs or inadequate flow rates. Simulations were also carried out to study the effects of electrolyte imbalance during long term charging and discharging cycling. The results show the minimum electrolyte flow rate needed for operation within a particular SOC range in order to avoid gassing side reactions during charging. The model also allows scheduling of partial electrolyte remixing operations to restore capacity and also avoid possible gassing side reactions during charging. Simulation results also suggest the proper placement for cell voltage monitoring and highlight potential problems associated with setting the upper charging cut-off limit based on the inlet SOC calculated from the open-circuit cell voltage measurement.

Experimental study and simulation of space charge stimulated discharge

NASA Astrophysics Data System (ADS)

Noskov, M. D.; Malinovski, A. S.; Cooke, C. M.; Wright, K. A.; Schwab, A. J.

2002-11-01

The electrical discharge of volume distributed space charge in poly(methylmethacrylate) (PMMA) has been investigated both experimentally and by computer simulation. The experimental space charge was implanted in dielectric samples by exposure to a monoenergetic electron beam of 3 MeV. Electrical breakdown through the implanted space charge region within the sample was initiated by a local electric field enhancement applied to the sample surface. A stochastic-deterministic dynamic model for electrical discharge was developed and used in a computer simulation of these breakdowns. The model employs stochastic rules to describe the physical growth of the discharge channels, and deterministic laws to describe the electric field, the charge, and energy dynamics within the discharge channels and the dielectric. Simulated spatial-temporal and current characteristics of the expanding discharge structure during physical growth are quantitatively compared with the experimental data to confirm the discharge model. It was found that a single fixed set of physically based dielectric parameter values was adequate to simulate the complete family of experimental space charge discharges in PMMA. It is proposed that such a set of parameters also provides a useful means to quantify the breakdown properties of other dielectrics.

Analytical Model for Gyro-Phase Drift Arising from Abrupt Inhomogeneity

NASA Technical Reports Server (NTRS)

Walker, Jeffrey J.; Koepke, M. E.; Zimmerman, M. I.; Farrell, W. M.; Demidov, V. I.

2013-01-01

If a magnetized-orbit-charged grain encounters any abrupt inhomogeneity in plasma conditions during a gyro-orbit, such that the resulting in-situ equilibrium charge is significantly different between these regions (q(sub1)/q(sub 2) approximately 2, where q(sub 1) is the in-situ equilibrium charge on one side of the inhomogeneity, q(sub 2) is the in-situ equilibrium charge on the other side, and q(sub1) less than q(sub 2) less than 0), then the capacitive effects of charging and discharging of the dust grain can result in a modification to the orbit-averaged grain trajectory, i.e. gyro-phase drift. The special case of q(sub 1)/q(sub 2) is notioned for the purpose of illustrating the utility of the method. An analytical expression is derived for the grain velocity, assuming a capacitor approximation to the OML charging model. For cases in which a strong electric field suddenly appears in the wake or at the space-plasma-to-crater interface from solar wind and/or ultraviolet illumination and in which a magnetic field permeates an asteroid, comet, or moon, this model could contribute to the interpretation of the distribution of fields and particles.

A simple model of solvent-induced symmetry-breaking charge transfer in excited quadrupolar molecules

NASA Astrophysics Data System (ADS)

Ivanov, Anatoly I.; Dereka, Bogdan; Vauthey, Eric

2017-04-01

A simple model has been developed to describe the symmetry-breaking of the electronic distribution of AL-D-AR type molecules in the excited state, where D is an electron donor and AL and AR are identical acceptors. The origin of this process is usually associated with the interaction between the molecule and the solvent polarization that stabilizes an asymmetric and dipolar state, with a larger charge transfer on one side than on the other. An additional symmetry-breaking mechanism involving the direct Coulomb interaction of the charges on the acceptors is proposed. At the same time, the electronic coupling between the two degenerate states, which correspond to the transferred charge being localised either on AL or AR, favours a quadrupolar excited state with equal amount of charge-transfer on both sides. Because of these counteracting effects, symmetry breaking is only feasible when the electronic coupling remains below a threshold value, which depends on the solvation energy and the Coulomb repulsion energy between the charges located on AL and AR. This model allows reproducing the solvent polarity dependence of the symmetry-breaking reported recently using time-resolved infrared spectroscopy.

Electrostatic effects on the folding stability of FKBP

NASA Astrophysics Data System (ADS)

Batra, Jyotica; Zhou, Huan-Xiang

2006-11-01

Charged residues play important roles in the folding of proteins and their interactions with biological targets. We have developed computational models for predicting electrostatic contributions to protein folding and binding stability. To rigorously test and further refine these models, we carried out experimental studies on the effects of charge mutations on the folding stability of FKBP. Two close homologues of FKBP, FKBP12 and FKBP12.6, differ in 18 of 107 positions, and 8 of which involve substitutions of charged residues. These 8 substitutions were introduced on FKBP12 and their effects on the folding stability were measured. The changes in unfolding free energy varied from -0.34 to 0.65 kcal/mol. A double and a triple mutation were introduced to accumulate the stabilization effect of individual substitutions, resulting an increase in stability of about 0.84 kcal/mol. On the other hand, neutralizing one or both partners of a conserved salt bridge reduced the stability by as much as 0.64 kcal/mol. These results suggest that charged residues can modulate the folding stability significantly. To further exploit stabilization effects of charged residues, experiments are now underway to introduce charge mutations that are modeled after a thermophilic FKBP.

Charge relaxation and dynamics in organic semiconductors

NASA Astrophysics Data System (ADS)

Kwok, H. L.

2006-08-01

Charge relaxation in dispersive materials is often described in terms of the stretched exponential function (Kohlrausch law). The process can be explained using a "hopping" model which in principle, also applies to charge transport such as current conduction. This work analyzed reported transient photoconductivity data on functionalized pentacene single crystals using a geometric hopping model developed by B. Sturman et al and extracted values (or range of values) on the materials parameters relevant to charge relaxation as well as charge transport. Using the correlated disorder model (CDM), we estimated values of the carrier mobility for the pentacene samples. From these results, we observed the following: i) the transport site density appeared to be of the same order of magnitude as the carrier density; ii) it was possible to extract lower bound values on the materials parameters linked to the transport process; and iii) by matching the simulated charge decay to the transient photoconductivity data, we were able to refine estimates on the materials parameters. The data also allowed us to simulate the stretched exponential decay. Our observations suggested that the stretching index and the carrier mobility were related. Physically, such interdependence would allow one to demarcate between localized molecular interactions and distant coulomb interactions.

An optimization framework for workplace charging strategies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Yongxi; Zhou, Yan

2015-03-01

The workplace charging (WPC) has been recently recognized as the most important secondary charging point next to residential charging for plug-in electric vehicles (PEVs). The current WPC practice is spontaneous and grants every PEV a designated charger, which may not be practical or economic when there are a large number of PEVs present at workplace. This study is the first research undertaken that develops an optimization framework for WPC strategies to satisfy all charging demand while explicitly addressing different eligible levels of charging technology and employees’ demographic distributions. The optimization model is to minimize the lifetime cost of equipment, installations,more » and operations, and is formulated as an integer program. We demonstrate the applicability of the model using numerical examples based on national average data. The results indicate that the proposed optimization model can reduce the total cost of running a WPC system by up to 70% compared to the current practice. The WPC strategies are sensitive to the time windows and installation costs, and dominated by the PEV population size. The WPC has also been identified as an alternative sustainable transportation program to the public transit subsidy programs for both economic and environmental advantages.« less

Atomic charges of sulfur in ionic liquids: experiments and calculations.

PubMed

Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

2017-12-14

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

Links between the charge model and bonded parameter force constants in biomolecular force fields

NASA Astrophysics Data System (ADS)

Cerutti, David S.; Debiec, Karl T.; Case, David A.; Chong, Lillian T.

2017-10-01

The ff15ipq protein force field is a fixed charge model built by automated tools based on the two charge sets of the implicitly polarized charge method: one set (appropriate for vacuum) for deriving bonded parameters and the other (appropriate for aqueous solution) for running simulations. The duality is intended to treat water-induced electronic polarization with an understanding that fitting data for bonded parameters will come from quantum mechanical calculations in the gas phase. In this study, we compare ff15ipq to two alternatives produced with the same fitting software and a further expanded data set but following more conventional methods for tailoring bonded parameters (harmonic angle terms and torsion potentials) to the charge model. First, ff15ipq-Qsolv derives bonded parameters in the context of the ff15ipq solution phase charge set. Second, ff15ipq-Vac takes ff15ipq's bonded parameters and runs simulations with the vacuum phase charge set used to derive those parameters. The IPolQ charge model and associated protocol for deriving bonded parameters are shown to be an incremental improvement over protocols that do not account for the material phases of each source of their fitting data. Both force fields incorporating the polarized charge set depict stable globular proteins and have varying degrees of success modeling the metastability of short (5-19 residues) peptides. In this particular case, ff15ipq-Qsolv increases stability in a number of α -helices, correctly obtaining 70% helical character in the K19 system at 275 K and showing appropriately diminishing content up to 325 K, but overestimating the helical fraction of AAQAA3 by 50% or more, forming long-lived α -helices in simulations of a β -hairpin, and increasing the likelihood that the disordered p53 N-terminal peptide will also form a helix. This may indicate a systematic bias imparted by the ff15ipq-Qsolv parameter development strategy, which has the hallmarks of strategies used to develop other popular force fields, and may explain some of the need for manual corrections in this force fields' evolution. In contrast, ff15ipq-Vac incorrectly depicts globular protein unfolding in numerous systems tested, including Trp cage, villin, lysozyme, and GB3, and does not perform any better than ff15ipq or ff15ipq-Qsolv in tests on short peptides. We analyze the free energy surfaces of individual amino acid dipeptides and the electrostatic potential energy surfaces of each charge model to explain the differences.

MODELING PARTICULATE CHARGING IN ESPS

EPA Science Inventory

In electrostatic precipitators there is a strong interaction between the particulate space charge and the operating voltage and current of an electrical section. Calculating either the space charge or the operating point when the other is fixed is not difficult, but calculating b...

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

DOE PAGES

Huang, Jing; Mei, Ye; König, Gerhard; ...

2017-01-24

Here 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 PADmore » 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 eleven 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. Lastly, 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.« less

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

PubMed

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.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Jing; Mei, Ye; König, Gerhard

Here 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 PADmore » 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 eleven 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. Lastly, 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.« less

A Monte Carlo modeling on charging effect for structures with arbitrary geometries

NASA Astrophysics Data System (ADS)

Li, C.; Mao, S. F.; Zou, Y. B.; Li, Yong Gang; Zhang, P.; Li, H. M.; Ding, Z. J.

2018-04-01

Insulating materials usually suffer charging effects when irradiated by charged particles. In this paper, we present a Monte Carlo study on the charging effect caused by electron beam irradiation for sample structures with any complex geometry. When transporting in an insulating solid, electrons encounter elastic and inelastic scattering events; the Mott cross section and a Lorentz-type dielectric function are respectively employed to describe such scatterings. In addition, the band gap and the electron–long optical phonon interaction are taken into account. The electronic excitation in inelastic scattering causes generation of electron–hole pairs; these negative and positive charges establish an inner electric field, which in turn induces the drift of charges to be trapped by impurities, defects, vacancies etc in the solid, where the distributions of trapping sites are assumed to have uniform density. Under charging conditions, the inner electric field distorts electron trajectories, and the surface electric potential dynamically alters secondary electron emission. We present, in this work, an iterative modeling method for a self-consistent calculation of electric potential; the method has advantages in treating any structure with arbitrary complex geometry, in comparison with the image charge method—which is limited to a quite simple boundary geometry. Our modeling is based on: the combination of the finite triangle mesh method for an arbitrary geometry construction; a self-consistent method for the spatial potential calculation; and a full dynamic description for the motion of deposited charges. Example calculations have been done to simulate secondary electron yield of SiO2 for a semi-infinite solid, the charging for a heterostructure of SiO2 film grown on an Au substrate, and SEM imaging of a SiO2 line structure with rough surfaces and SiO2 nanoparticles with irregular shapes. The simulations have explored interesting interlaced charge layer distribution underneath the nanoparticle surface and the mechanism by which it is produced.

Systems Based Study of the Therapeutic Potential of Small Charged Molecules for the Inhibition of IL-1 Mediated Cartilage Degradation

PubMed Central

Kar, Saptarshi; Smith, David W.; Gardiner, Bruce S.; Grodzinsky, Alan J.

2016-01-01

Inflammatory cytokines are key drivers of cartilage degradation in post-traumatic osteoarthritis. Cartilage degradation mediated by these inflammatory cytokines has been extensively investigated using in vitro experimental systems. Based on one such study, we have developed a computational model to quantitatively assess the impact of charged small molecules intended to inhibit IL-1 mediated cartilage degradation. We primarily focus on the simplest possible computational model of small molecular interaction with the IL-1 system—direct binding of the small molecule to the active site on the IL-1 molecule itself. We first use the model to explore the uptake and release kinetics of the small molecule inhibitor by cartilage tissue. Our results show that negatively charged small molecules are excluded from the negatively charged cartilage tissue and have uptake kinetics in the order of hours. In contrast, the positively charged small molecules are drawn into the cartilage with uptake and release timescales ranging from hours to days. Using our calibrated computational model, we subsequently explore the effect of small molecule charge and binding constant on the rate of cartilage degradation. The results from this analysis indicate that the small molecules are most effective in inhibiting cartilage degradation if they are either positively charged and/or bind strongly to IL-1α, or both. Furthermore, our results showed that the cartilage structural homeostasis can be restored by the small molecule if administered within six days following initial tissue exposure to IL-1α. We finally extended the scope of the computational model by simulating the competitive inhibition of cartilage degradation by the small molecule. Results from this model show that small molecules are more efficient in inhibiting cartilage degradation by binding directly to IL-1α rather than binding to IL-1α receptors. The results from this study can be used as a template for the design and development of more pharmacologically effective osteoarthritis drugs, and to investigate possible therapeutic options. PMID:27977731

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

PubMed

Lipparini, Filippo; Barone, Vincenzo

2011-11-08

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.

Quantum time crystal by decoherence: Proposal with an incommensurate charge density wave ring

NASA Astrophysics Data System (ADS)

Nakatsugawa, K.; Fujii, T.; Tanda, S.

2017-09-01

We show that time translation symmetry of a ring system with a macroscopic quantum ground state is broken by decoherence. In particular, we consider a ring-shaped incommensurate charge density wave (ICDW ring) threaded by a fluctuating magnetic flux: the Caldeira-Leggett model is used to model the fluctuating flux as a bath of harmonic oscillators. We show that the charge density expectation value of a quantized ICDW ring coupled to its environment oscillates periodically. The Hamiltonians considered in this model are time independent unlike "Floquet time crystals" considered recently. Our model forms a metastable quantum time crystal with a finite length in space and in time.

Simulation of charge exchange plasma propagation near an ion thruster propelled spacecraft

NASA Technical Reports Server (NTRS)

Robinson, R. S.; Kaufman, H. R.; Winder, D. R.

1981-01-01

A model describing the charge exchange plasma and its propagation is discussed, along with a computer code based on the model. The geometry of an idealized spacecraft having an ion thruster is outlined, with attention given to the assumptions used in modeling the ion beam. Also presented is the distribution function describing charge exchange production. The barometric equation is used in relating the variation in plasma potential to the variation in plasma density. The numerical methods and approximations employed in the calculations are discussed, and comparisons are made between the computer simulation and experimental data. An analytical solution of a simple configuration is also used in verifying the model.

Protein Charge and Mass Contribute to the Spatio-temporal Dynamics of Protein-Protein Interactions in a Minimal Proteome

PubMed Central

Xu, Yu; Wang, Hong; Nussinov, Ruth; Ma, Buyong

2013-01-01

We constructed and simulated a ‘minimal proteome’ model using Langevin dynamics. It contains 206 essential protein types which were compiled from the literature. For comparison, we generated six proteomes with randomized concentrations. We found that the net charges and molecular weights of the proteins in the minimal genome are not random. The net charge of a protein decreases linearly with molecular weight, with small proteins being mostly positively charged and large proteins negatively charged. The protein copy numbers in the minimal genome have the tendency to maximize the number of protein-protein interactions in the network. Negatively charged proteins which tend to have larger sizes can provide large collision cross-section allowing them to interact with other proteins; on the other hand, the smaller positively charged proteins could have higher diffusion speed and are more likely to collide with other proteins. Proteomes with random charge/mass populations form less stable clusters than those with experimental protein copy numbers. Our study suggests that ‘proper’ populations of negatively and positively charged proteins are important for maintaining a protein-protein interaction network in a proteome. It is interesting to note that the minimal genome model based on the charge and mass of E. Coli may have a larger protein-protein interaction network than that based on the lower organism M. pneumoniae. PMID:23420643

Mean-force-field and mean-spherical approximations for the electric microfield distribution at a charged point in the charged-hard-particles fluid

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1989-01-01

The linearized mean-force-field approximation, leading to a Gaussian distribution, provides an exact formal solution to the mean-spherical integral equation model for the electric microfield distribution at a charged point in the general charged-hard-particles fluid. Lado's explicit solution for plasmas immediately follows this general observation.

Laboratory Measurements on Charging of Individual Micron-Size Apollo-11 Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2012-01-01

Observations made during Apollo missions, as well as theoretical models indicate that the lunar surface and dust grains are electrostatically charged, levitated and transported. Lunar dust grains are charged by UV photoelectric emissions on the lunar dayside and by the impact of the solar wind electrons on the nightside. The knowledge of charging properties of individual lunar dust grains is important for developing appropriate theoretical models and mitigating strategies. Currently, very limited experimental data are available for charging of individual micron-size size lunar dust grains in particular by low energy electron impact. However, experimental results based on extensive laboratory measurements on the charging of individual 0.2-13 micron size lunar dust grains by the secondary electron emissions (SEE) have been presented in a recent publication. The SEE process of charging of micron-size dust grains, however, is found to be very complex phenomena with strong particle size dependence. In this paper we present some examples of the complex nature of the SEE properties of positively charged individual lunar dust grains levitated in an electrodynamic balance (EDB), and show that they remain unaffected by the variation of the AC field employed in the above mentioned measurements.

Dynamic model of target charging by short laser pulse interactions

NASA Astrophysics Data System (ADS)

Poyé, A.; Dubois, J.-L.; Lubrano-Lavaderci, F.; D'Humières, E.; Bardon, M.; Hulin, S.; Bailly-Grandvaux, M.; Ribolzi, J.; Raffestin, D.; Santos, J. J.; Nicolaï, Ph.; Tikhonchuk, V.

2015-10-01

A model providing an accurate estimate of the charge accumulation on the surface of a metallic target irradiated by a high-intensity laser pulse of fs-ps duration is proposed. The model is confirmed by detailed comparisons with specially designed experiments. Such a model is useful for understanding the electromagnetic pulse emission and the quasistatic magnetic field generation in laser-plasma interaction experiments.

Dynamic model of target charging by short laser pulse interactions.

PubMed

Poyé, A; Dubois, J-L; Lubrano-Lavaderci, F; D'Humières, E; Bardon, M; Hulin, S; Bailly-Grandvaux, M; Ribolzi, J; Raffestin, D; Santos, J J; Nicolaï, Ph; Tikhonchuk, V

2015-10-01

A model providing an accurate estimate of the charge accumulation on the surface of a metallic target irradiated by a high-intensity laser pulse of fs-ps duration is proposed. The model is confirmed by detailed comparisons with specially designed experiments. Such a model is useful for understanding the electromagnetic pulse emission and the quasistatic magnetic field generation in laser-plasma interaction experiments.

Recombination in liquid filled ionisation chambers with multiple charge carrier species: Theoretical and numerical results

NASA Astrophysics Data System (ADS)

Aguiar, P.; González-Castaño, D. M.; Gómez, F.; Pardo-Montero, J.

2014-10-01

Liquid-filled ionisation chambers (LICs) are used in radiotherapy for dosimetry and quality assurance. Volume recombination can be quite important in LICs for moderate dose rates, causing non-linearities in the dose rate response of these detectors, and needs to be corrected for. This effect is usually described with Greening and Boag models for continuous and pulsed radiation respectively. Such models assume that the charge is carried by two different species, positive and negative ions, each of those species with a given mobility. However, LICs operating in non-ultrapure mode can contain different types of electronegative impurities with different mobilities, thus increasing the number of different charge carriers. If this is the case, Greening and Boag models can be no longer valid and need to be reformulated. In this work we present a theoretical and numerical study of volume recombination in parallel-plate LICs with multiple charge carrier species, extending Boag and Greening models. Results from a recent publication that reported three different mobilities in an isooctane-filled LIC have been used to study the effect of extra carrier species on recombination. We have found that in pulsed beams the inclusion of extra mobilities does not affect volume recombination much, a behaviour that was expected because Boag formula for charge collection efficiency does not depend on the mobilities of the charge carriers if the Debye relationship between mobilities and recombination constant holds. This is not the case in continuous radiation, where the presence of extra charge carrier species significantly affects the amount of volume recombination.

Exactly solvable model of the two-dimensional electrical double layer.

PubMed

Samaj, L; Bajnok, Z

2005-12-01

We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike unit charges in the stability-against-collapse regime of reduced inverse temperatures 0< or = beta < 2. If there is a potential difference between the bulk interior of the electrolyte and the grounded electrode, the electrolyte region close to the electrode (known as the electrical double layer) carries some nonzero surface charge density. The model is mappable onto an integrable semi-infinite sine-Gordon theory with Dirichlet boundary conditions. The exact form-factor and boundary state information gained from the mapping provide asymptotic forms of the charge and number density profiles of electrolyte particles at large distances from the interface. The result for the asymptotic behavior of the induced electric potential, related to the charge density via the Poisson equation, confirms the validity of the concept of renormalized charge and the corresponding saturation hypothesis. It is documented on the nonperturbative result for the asymptotic density profile at a strictly nonzero beta that the Debye-Hückel beta-->0 limit is a delicate issue.

Impact of Space-Charge Layers on Sudden Death in Li/O2 Batteries.

PubMed

Radin, Maxwell D; Monroe, Charles W; Siegel, Donald J

2015-08-06

The performance of Li/O2 batteries is thought to be limited by charge transport through the solid Li2O2 discharge product. Prior studies suggest that electron tunneling is the main transport mechanism through thin, compact Li2O2 deposits. The present study employs a new continuum transport model to explore an alternative scenario, in which charge transport is mediated by polaron hopping. Unlike earlier models, which assume a uniform carrier concentration or local electroneutrality, the possibility of nonuniform space charge is accounted for at the Li2O2/electrolyte and Li2O2/electrode interfaces, providing a more realistic picture of transport in Li2O2 films. The temperature and current-density dependences of the discharge curves predicted by the model are in good agreement with flat-electrode experiments over a wide range of rates, supporting the hypothesis that polaron hopping contributes significantly to charge transport. Exercising the model suggests that this mechanism could explain the observed enhancement in cell performance at elevated temperature and that performance could be further improved by tuning the interfacial orientation of Li2O2 crystallites.

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

PubMed

Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel

2009-07-28

An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented. These models efficiently compute atomic partial charges and are used in the development of polarizable force fields. The predicted partial charges that depend on empirical parameters are calibrated to reproduce results from quantum mechanical calculations. Recently, SQE is presented as an extension of the EEM to obtain the correct size dependence of the molecular polarizability. In this work, 12 parametrization protocols are applied to each model and the optimal parameters are benchmarked systematically. The training data for the empirical parameters comprise of MP2/Aug-CC-pVDZ calculations on 500 organic molecules containing the elements H, C, N, O, F, S, Cl, and Br. These molecules have been selected by an ingenious and autonomous protocol from an initial set of almost 500,000 small organic molecules. It is clear that the SQE model outperforms the EEM in all benchmark assessments. When using Hirshfeld-I charges for the calibration, the SQE model optimally reproduces the molecular electrostatic potential from the ab initio calculations. Applications on chain molecules, i.e., alkanes, alkenes, and alpha alanine helices, confirm that the EEM gives rise to a divergent behavior for the polarizability, while the SQE model shows the correct trends. We conclude that the SQE model is an essential component of a polarizable force field, showing several advantages over the original EEM.

Modelling and testing the x-ray performance of CCD and CMOS APS detectors using numerical finite element simulations

NASA Astrophysics Data System (ADS)

Weatherill, Daniel P.; Stefanov, Konstantin D.; Greig, Thomas A.; Holland, Andrew D.

2014-07-01

Pixellated monolithic silicon detectors operated in a photon-counting regime are useful in spectroscopic imaging applications. Since a high energy incident photon may produce many excess free carriers upon absorption, both energy and spatial information can be recovered by resolving each interaction event. The performance of these devices in terms of both the energy and spatial resolution is in large part determined by the amount of diffusion which occurs during the collection of the charge cloud by the pixels. Past efforts to predict the X-ray performance of imaging sensors have used either analytical solutions to the diffusion equation or simplified monte carlo electron transport models. These methods are computationally attractive and highly useful but may be complemented using more physically detailed models based on TCAD simulations of the devices. Here we present initial results from a model which employs a full transient numerical solution of the classical semiconductor equations to model charge collection in device pixels under stimulation from initially Gaussian photogenerated charge clouds, using commercial TCAD software. Realistic device geometries and doping are included. By mapping the pixel response to different initial interaction positions and charge cloud sizes, the charge splitting behaviour of the model sensor under various illuminations and operating conditions is investigated. Experimental validation of the model is presented from an e2v CCD30-11 device under varying substrate bias, illuminated using an Fe-55 source.

A physics-based model of the electrical impedance of ionic polymer metal composites

NASA Astrophysics Data System (ADS)

Cha, Youngsu; Aureli, Matteo; Porfiri, Maurizio

2012-06-01

In this paper, we analyze the chemoelectrical behavior of ionic polymer metal composites (IPMCs) in the small voltage range with a novel hypothesis on the charge dynamics in proximity of the electrodes. In particular, we homogenize the microscopic properties of the interfacial region through a so-called composite layer which extends between the polymer membrane and the metal electrode. This layer accounts for the dissimilar properties of its constituents by describing the charge distribution via two species of charge carriers, that is, electrons and mobile counterions. We model the charge dynamics in the IPMC by adapting the multiphysics formulation based on the Poisson-Nernst-Planck (PNP) framework, which is enriched through an additional term to capture the electron transport in the composite layer. Under the hypothesis of small voltage input, we use the linearized PNP model to derive an equivalent IPMC circuit model with lumped elements. The equivalent model comprises a resistor connected in series with the parallel of a capacitor and a Warburg impedance element. These elements idealize the phenomena of charge build up in the double layer region and the faradaic impedance related to mass transfer, respectively. We validate the equivalent model through measurements on in-house fabricated samples addressing both IPMC step response and impedance, while assessing the influence of repeated plating cycles on the electrical properties of IPMCs. Experimental results are compared with theoretical findings to identify the equivalent circuit parameters. Findings from this study are compared with alternative impedance models proposed in the literature.

Ion-source modeling and improved performance of the CAMS high-intensity Cs-sputter ion source

NASA Astrophysics Data System (ADS)

Brown, T. A.; Roberts, M. L.; Southon, J. R.

2000-10-01

The interior of the high-intensity Cs-sputter source used in routine operations at the Center for Accelerator Mass Spectrometry (CAMS) has been computer modeled using the program NEDLab, with the aim of improving negative ion output. Space charge effects on ion trajectories within the source were modeled through a successive iteration process involving the calculation of ion trajectories through Poisson-equation-determined electric fields, followed by calculation of modified electric fields incorporating the charge distribution from the previously calculated ion trajectories. The program has several additional features that are useful in ion source modeling: (1) averaging of space charge distributions over successive iterations to suppress instabilities, (2) Child's Law modeling of space charge limited ion emission from surfaces, and (3) emission of particular ion groups with a thermal energy distribution and at randomized angles. The results of the modeling effort indicated that significant modification of the interior geometry of the source would double Cs + ion production from our spherical ionizer and produce a significant increase in negative ion output from the source. The results of the implementation of the new geometry were found to be consistent with the model results.

Heat transfer analysis of the Bridgman-Stockbarger configuration for crystal growth. Part 1: Analytical treatment of the axial temperature distribution

NASA Technical Reports Server (NTRS)

Jasinski, T. J.; Rohsenow, W. M.; Witt, A. F.

1982-01-01

All first order effects on the axial temperature distribution in a solidifying charge in a Bridgman-Stockbarger configuration for crystal growth are analyzed on the basis of a one dimensional model whose validity can be verified through comparison with published finite difference ana;uses of two dimensional models. The model presented includes an insulated region between axially aligned heat pipes and considers the effects of charge diameter, charge motion, thickness, and thermal conductivity of a confining crucible, thermal conductivity change at the crystal-melt interface, generation of latent heat at the interface, and finite charge length. Results are primarily given in analytical form and can be used without recourse to computer work for both improve furnace design and optimization of growth conditions in a given thermal configuration.

Models of charge pair generation in organic solar cells.

PubMed

Few, Sheridan; Frost, Jarvist M; Nelson, Jenny

2015-01-28

Efficient charge pair generation is observed in many organic photovoltaic (OPV) heterojunctions, despite nominal electron-hole binding energies which greatly exceed the average thermal energy. Empirically, the efficiency of this process appears to be related to the choice of donor and acceptor materials, the resulting sequence of excited state energy levels and the structure of the interface. In order to establish a suitable physical model for the process, a range of different theoretical studies have addressed the nature and energies of the interfacial states, the energetic profile close to the heterojunction and the dynamics of excited state transitions. In this paper, we review recent developments underpinning the theory of charge pair generation and phenomena, focussing on electronic structure calculations, electrostatic models and approaches to excited state dynamics. We discuss the remaining challenges in achieving a predictive approach to charge generation efficiency.

Interactions in hydrogen of relativistic neon to nickel projectiles: Total charge-changing cross sections

NASA Astrophysics Data System (ADS)

Chen, C.-X.; Albergo, S.; Caccia, Z.; Costa, S.; Crawford, H. J.; Cronqvist, M.; Engelage, J.; Ferrando, P.; Fonte, R.; Greiner, L.; Guzik, T. G.; Insolia, A.; Jones, F. C.; Knott, C. N.; Lindstrom, P. J.; Mitchell, J. W.; Potenza, R.; Romanski, J.; Russo, G. V.; Soutoul, A.; Testard, O.; Tull, C. E.; Tuvé, C.; Waddington, C. J.; Webber, W. R.; Wefel, J. P.; Zhang, X.

1994-06-01

A liquid hydrogen target was used to study the nuclear fragmentation of beams of relativistic heavy ions, 22Ne to 58Ni, over an energy range 400 to 900 MeV/nucleon. The experiments were carried out at the Lawrence Berkeley Laboratory Bevalac HISS facility, using the charge-velocity-rigidity method to identify the charged fragments. Here we describe the general concept of the experiment and present total charge-changing cross sections obtained from 17 separate runs. These new measured cross sections display an energy dependence which follows semiempirical model predictions. The mass dependence of the cross sections behaves as predicted by optical models, but within the experimental energy range, the optical model parameters display a clear energy dependence. The isospin of the projectile nuclei also appears to be an important factor in the interaction process.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Möller, Christian, E-mail: cmoeller@cismst.de; TU Ilmenau, Institut für Physik, Weimarer Str. 32, 98693 Ilmenau; Bartel, Til

Iron-boron (FeB) pairing is observed in the n-type region of a boron and phosphorus co-doped silicon sample which is unexpected from the FeB pair model of Kimerling and Benton. To explain the experimental data, the existing FeB pair model is extended by taking into account the electronic capture and emission rates at the interstitial iron (Fe{sub i}) trap level as a function of the charge carrier densities. According to this model, the charge state of the Fe{sub i} may be charged in n-type making FeB association possible. Further, FeB pair formation during illumination in p-type silicon is investigated. This permitsmore » the determination of the charge carrier density dependent FeB dissociation rate and in consequence allows to determine the acceptor concentration in the co-doped n-type silicon by lifetime measurement.« less

Single and multiple ionization of C60 fullerenes and collective effects in collisions with highly charged C, F, and Si ions with energy 3 MeV/u

NASA Astrophysics Data System (ADS)

Kelkar, A. H.; Kadhane, U.; Misra, D.; Gulyas, L.; Tribedi, L. C.

2010-10-01

We have measured absolute cross sections for single, double, triple, and quadruple ionization of C60 in collisions with 3 MeV/u C, F, and Si projectile ions at various projectile charge states. The experiment was performed using the recoil-ion time-of-flight technique. Projectile charge state dependence of the ionization yields was compared mainly with a model based on the giant dipole plasmon resonance (GDPR). In some cases, the continuum-distorted-wave-eikonal-initial-state (CDW-EIS) model which is normally applied for ion-atom collisions was also used as a reference. An excellent qualitative agreement between the experimental data for single and double ionization and the GDPR model predictions was found for all projectile charge states.

A multi-pathway model for photosynthetic reaction center

NASA Astrophysics Data System (ADS)

Qin, M.; Shen, H. Z.; Yi, X. X.

2016-03-01

Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.

Charged-to-neutral correlation at forward rapidity in Au+Au collisions at s NN = 200 GeV

DOE PAGES

Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; ...

2015-03-20

Event-by-event fluctuations of the ratio of inclusive charged to photon multiplicities at forward rapidity in Au+Au collision at √s NN=200 GeV have been studied. Dominant contribution to such fluctuations is expected to come from correlated production of charged and neutral pions. We search for evidences of dynamical fluctuations of different physical origins. Observables constructed out of moments of multiplicities are used as measures of fluctuations. Mixed events and model calculations are used as baselines. Results are compared to the dynamical net-charge fluctuations measured in the same acceptance. A non-zero statistically significant signal of dynamical fluctuations is observed in excess tomore » the model prediction when charged particles and photons are measured in the same acceptance. Thus, we find that, unlike dynamical net-charge fluctuation, charge-neutral fluctuation is not dominated by correlation due to particle decay. Results are compared to the expectations based on the generic production mechanism of pions due to isospin symmetry, for which no significant (< 1%) deviation is observed.« less

Irrational Charge from Topological Order

NASA Astrophysics Data System (ADS)

Moessner, R.; Sondhi, S. L.

2010-10-01

Topological or deconfined phases of matter exhibit emergent gauge fields and quasiparticles that carry a corresponding gauge charge. In systems with an intrinsic conserved U(1) charge, such as all electronic systems where the Coulombic charge plays this role, these quasiparticles are also characterized by their intrinsic charge. We show that one can take advantage of the topological order fairly generally to produce periodic Hamiltonians which endow the quasiparticles with continuously variable, generically irrational, intrinsic charges. Examples include various topologically ordered lattice models, the three-dimensional resonating valence bond liquid on bipartite lattices as well as water and spin ice. By contrast, the gauge charges of the quasiparticles retain their quantized values.

Full counting statistics of a charge pump in the Coulomb blockade regime

NASA Astrophysics Data System (ADS)

Andreev, A. V.; Mishchenko, E. G.

2001-12-01

We study full charge counting statistics (FCCS) of a charge pump based on a nearly open single electron transistor. The problem is mapped onto an exactly soluble problem of a nonequilibrium g=1/2 Luttinger liquid with an impurity. We obtain an analytic expression for the generating function of the transmitted charge for an arbitrary pumping strength. Although this model contains fractionally charged excitations only integer transmitted charges can be observed. In the weak pumping limit FCCS correspond to a Poissonian transmission of particles with charge e*=e/2 from which all events with odd numbers of transferred particles are excluded.

Characterization of Defects in Scaled Mis Dielectrics with Variable Frequency Charge Pumping

NASA Astrophysics Data System (ADS)

Paulsen, Ronald Eugene

1995-01-01

Historically, the interface trap has been extensively investigated to determine the effects on device performance. Recently, much attention has been paid to trapping in near-interface oxide traps. Performance of high precision analog circuitry is affected by charge trapping in near-interface oxide traps which produces hysteresis, charge redistribution errors, and dielectric relaxation effects. In addition, the performance of low power digital circuitry, with reduced noise margins, may be drastically affected by the threshold voltage shifts associated with charge trapping in near -interface oxide traps. Since near-interface oxide traps may substantially alter the performance of devices, complete characterization of these defects is necessary. In this dissertation a new characterization technique, variable frequency charge pumping, is introduced which allows charge trapped at the interface to be distinguished from the charge trapped within the oxide. The new experimental technique is an extension of the charge pumping technique to low frequencies such that tunneling may occur from interface traps to near-interface oxide traps. A generalized charge pumping model, based on Shockley-Read-Hall statistics and trap-to-trap tunneling theory, has been developed which allows a more complete characterization of near-interface oxide traps. A pair of coupled differential equations governing the rate of change of occupied interface and near-interface oxide traps have been developed. Due to the experimental conditions in the charge pumping technique the equations may be decoupled, leading to an equation governing the rate of change of occupied interface traps and an equation governing the rate of change of occcupied near-interface oxide traps. Solving the interface trap equation and applying non-steady state charge dynamics leads to an interface trap component of the charge pumping current. In addition, solution to the near-interface oxide trap equation leads to an additional oxide trap component to the charge pumping current. Numerical simulations have been performed to support the analytical development of the generalized charge pumping model. By varying the frequency of the applied charge pumping waveform and monitoring the charge recombined per cycle, the contributions from interface traps may be separated from the contributions of the near-interface oxide traps. The generalized charge pumping model allows characterization of the density and spatial distribution of near-interface oxide traps from this variable frequency charge pumping technique. Characterization of interface and near-interface oxide trap generation has been performed on devices exposed to ionizing radiation, hot electron injection, and high -field/Fowler-Nordheim stressing. Finally, using SONOS nonvolatile memory devices, a framework has been established for experimentally determining not only the spatial distribution of near-interface oxide traps, but also the energetic distribution. An experimental approach, based on tri-level charge pumping, is discussed which allows the energetic distribution of near-interface oxide traps to be determined.

Charge-screening role of c -axis atomic displacements in YBa 2 Cu 3 O 6 + x and related superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Božin, E. S.; Huq, A.; Shen, Bing

2016-02-01

The importance of charge reservoir layers for supplying holes to the CuO2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers.We address this issue in the case of YBa2Cu3O6+x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts of ions along the cmore » axis, we infer a charge transfer of 5–10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi2Sr2CaCu2O8+δ .« less

The sliding-helix voltage sensor

PubMed Central

Peyser, Alexander; Nonner, Wolfgang

2012-01-01

The voltage sensor (VS) domain of voltage-gated ion channels underlies electrical excitability of living cells. We simulate a mesoscale model of the VS domain to determine the functional consequences of some of its physical elements. Our mesoscale model is based on VS charges, linear dielectrics and whole-body motion, applied to an S4 ‘sliding helix’. The electrostatics under voltage-clamped boundary conditions are solved consistently using a boundary element method. Based on electrostatic configurational energy, statistical-mechanical expectations of the experimentally observable relation between displaced charge and membrane voltage are predicted. Consequences of the model are investigated for variations of: S4 configuration (α- and 310-helical), countercharge alignment with S4 charges, protein polarizability, geometry of the gating canal, screening of S4 charges by the baths, and fixed charges located at the bath interfaces. The sliding helix VS domain has an inherent electrostatic stability in the explored parameter space: countercharges present in the region of weak dielectric always retain an equivalent S4 charge in that region but allow sliding movements displacing 3 to 4 e0. That movement is sensitive to small energy variations (< 2kT) along the path dependent on a number of electrostatic parameters tested in our simulations. These simulations show how the slope of the relation between displaced charge and voltage could be tuned in a channel. PMID:22907204

Charge-screening role of c-axis atomic displacements in YBa 2Cu 3O 6+x and related superconductors

DOE PAGES

E. S. Bozin; Huq, A.; Shen, Bing; ...

2016-02-29

The importance of charge reservoir layers for supplying holes to the CuO 2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa 2Cu 3O 6+x, where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts ofmore » ions along the c axis, we infer a charge transfer of 5-10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. Furthermore, this line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi 2Sr 2CaCu 2O 8+δ.« less

An improved limit on the charge of antihydrogen from stochastic acceleration.

PubMed

Ahmadi, M; Baquero-Ruiz, M; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Charman, A E; Eriksson, S; Evans, L T; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; So, C; Tharp, T D; Thompson, R I; van der Werf, D P; Wurtele, J S; Zhmoginov, A I

2016-01-21

Antimatter continues to intrigue physicists because of its apparent absence in the observable Universe. Current theory requires that matter and antimatter appeared in equal quantities after the Big Bang, but the Standard Model of particle physics offers no quantitative explanation for the apparent disappearance of half the Universe. It has recently become possible to study trapped atoms of antihydrogen to search for possible, as yet unobserved, differences in the physical behaviour of matter and antimatter. Here we consider the charge neutrality of the antihydrogen atom. By applying stochastic acceleration to trapped antihydrogen atoms, we determine an experimental bound on the antihydrogen charge, Qe, of |Q| < 0.71 parts per billion (one standard deviation), in which e is the elementary charge. This bound is a factor of 20 less than that determined from the best previous measurement of the antihydrogen charge. The electrical charge of atoms and molecules of normal matter is known to be no greater than about 10(-21)e for a diverse range of species including H2, He and SF6. Charge-parity-time symmetry and quantum anomaly cancellation demand that the charge of antihydrogen be similarly small. Thus, our measurement constitutes an improved limit and a test of fundamental aspects of the Standard Model. If we assume charge superposition and use the best measured value of the antiproton charge, then we can place a new limit on the positron charge anomaly (the relative difference between the positron and elementary charge) of about one part per billion (one standard deviation), a 25-fold reduction compared to the current best measurement.

Retrieval of charge mobility from apparent charge packet movements in LDPE thin films

NASA Astrophysics Data System (ADS)

Meng, Jia; Zhang, Yewen; Holé, Stéphane; Zheng, Feihu; An, Zhenlian

2017-03-01

The charge packet phenomenon observed in polyethylene materials has been reported extensively during the last decades. To explain its movement, Negative Differential Mobility (NDM) theory is a competitive model among several proposed mechanisms. However, as a key concept of this theory, a sufficiently acute relationship between charge mobility and electric field has never been reported until now, which makes it hard to precisely describe the migration of charge packets with this theory. Based on the substantial negative-charge packet observations with a sufficiently by wide electric field range from 15 kV/mm to 50 kV/mm, the present contribution successfully retrieved the negative-charge mobility from the apparent charge packet movements, which reveals a much closer relationship between the NDM theory and charge packet migrations. Back simulations of charge packets with the retrieved charge mobility offer a good agreement with the experimental data.

Electron Transfer Dissociation: Effects of Cation Charge State on Product Partitioning in Ion/Ion Electron Transfer to Multiply Protonated Polypeptides

PubMed Central

Liu, Jian; McLuckey, Scott A.

2012-01-01

The effect of cation charge state on product partitioning in the gas-phase ion/ion electron transfer reactions of multiply protonated tryptic peptides, model peptides, and relatively large peptides with singly charged radical anions has been examined. In particular, partitioning into various competing channels, such as proton transfer (PT) versus electron transfer (ET), electron transfer with subsequent dissociation (ETD) versus electron transfer with no dissociation (ET,noD), and fragmentation of backbone bonds versus fragmentation of side chains, was measured quantitatively as a function of peptide charge state to allow insights to be drawn about the fundamental aspects of ion/ion reactions that lead to ETD. The ET channel increases relative to the PT channel, ETD increases relative to ET,noD, and fragmentation at backbone bonds increases relative to side-chain cleavages as cation charge state increases. The increase in ET versus PT with charge state is consistent with a Landau-Zener based curve-crossing model. An optimum charge state for ET is predicted by the model for the ground state-to-ground state reaction. However, when the population of excited product ion states is considered, it is possible that a decrease in ET efficiency as charge state increases will not be observed due to the possibility of the population of excited electronic states of the products. Several factors can contribute to the increase in ETD versus ET,noD and backbone cleavage versus side-chain losses. These factors include an increase in reaction exothermicity and charge state dependent differences in precursor and product ion structures, stabilities, and sites of protonation. PMID:23264749

Electrostatic Charging of Lunar Dust by UV Photoelectric Emissions and Solar Wind Electrons

NASA Technical Reports Server (NTRS)

Abbas, Mian M.; Tankosic, Dragana; Spann, James f.; LeClair, Andre C.; Dube, Michael J.

2008-01-01

The ubiquitous presence of dust in the lunar environment with its high adhesive characteristics has been recognized to be a major safety issue that must be addressed in view of its hazardous effects on robotic and human exploration of the Moon. The reported observations of a horizon glow and streamers at the lunar terminator during the Apollo missions are attributed to the sunlight scattered by the levitated lunar dust. The lunar surface and the dust grains are predominantly charged positively by the incident UV solar radiation on the dayside and negatively by the solar wind electrons on the night-side. The charged dust grains are levitated and transported over long distances by the established electric fields. A quantitative understanding of the lunar dust phenomena requires development of global dust distribution models, based on an accurate knowledge of lunar dust charging properties. Currently available data of lunar dust charging is based on bulk materials, although it is well recognized that measurements on individual dust grains are expected to be substantially different from the bulk measurements. In this paper we present laboratory measurements of charging properties of Apollo 11 & 17 dust grains by UV photoelectric emissions and by electron impact. These measurements indicate substantial differences of both qualitative and quantitative nature between dust charging properties of individual micron/submicron sized dust grains and of bulk materials. In addition, there are no viable theoretical models available as yet for calculation of dust charging properties of individual dust grains for both photoelectric emissions and electron impact. It is thus of paramount importance to conduct comprehensive measurements for charging properties of individual dust grains in order to develop realistic models of dust processes in the lunar atmosphere, and address the hazardous issues of dust on lunar robotic and human missions.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices.

PubMed

Barker, John R; Martinez, Antonio

2018-04-04

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices

NASA Astrophysics Data System (ADS)

Barker, John R.; Martinez, Antonio

2018-04-01

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Assessment and Control of Spacecraft Charging Risks on the International Space Station

NASA Technical Reports Server (NTRS)

Koontz, Steve; Valentine, Mark; Keeping, Thomas; Edeen, Marybeth; Spetch, William; Dalton, Penni

2004-01-01

The International Space Station (ISS) operates in the F2 region of Earth's ionosphere, orbiting at altitudes ranging from 350 to 450 km at an inclination of 51.6 degrees. The relatively dense, cool F2 ionospheric plasma suppresses surface charging processes much of the time, and the flux of relativistic electrons is low enough to preclude deep dielectric charging processes. The most important spacecraft charging processes in the ISS orbital environment are: 1) ISS electrical power system interactions with the F2 plasma, 2) magnetic induction processes resulting from flight through the geomagnetic field and, 3) charging processes that result from interaction with auroral electrons at high latitude. Recently, the continuing review and evaluation of putative ISS charging hazards required by the ISS Program Office revealed that ISS charging could produce an electrical shock hazard to the ISS crew during extravehicular activity (EVA). ISS charging risks are being evaluated in an ongoing measurement and analysis campaign. The results of ISS charging measurements are combined with a recently developed model of ISS charging (the Plasma Interaction Model) and an exhaustive analysis of historical ionospheric variability data (ISS Ionospheric Specification) to evaluate ISS charging risks using Probabilistic Risk Assessment (PRA) methods. The PRA combines estimates of the frequency of occurrence and severity of the charging hazards with estimates of the reliability of various hazard controls systems, as required by NASA s safety and risk management programs, to enable design and selection of a hazard control approach that minimizes overall programmatic and personnel risk. The PRA provides a quantitative methodology for incorporating the results of the ISS charging measurement and analysis campaigns into the necessary hazard reports, EVA procedures, and ISS flight rules required for operating ISS in a safe and productive manner.

An infinite swampland of U(1) charge spectra in 6D supergravity theories

NASA Astrophysics Data System (ADS)

Taylor, Washington; Turner, Andrew P.

2018-06-01

We analyze the anomaly constraints on 6D supergravity theories with a single abelian U(1) gauge factor. For theories with charges restricted to q = ±1 , ±2 and no tensor multiplets, anomaly-free models match those models that can be realized from F-theory compactifications almost perfectly. For theories with tensor multiplets or with larger charges, the F-theory constraints are less well understood. We show, however, that there is an infinite class of distinct massless charge spectra in the "swampland" of theories that satisfy all known quantum consistency conditions but do not admit a realization through F-theory or any other known approach to string compactification. We also compare the spectra of charged matter in abelian theories with those that can be realized from breaking nonabelian SU(2) and higher rank gauge symmetries.

Higher moments of multiplicity fluctuations in a hadron-resonance gas with exact conservation laws

NASA Astrophysics Data System (ADS)

Fu, Jing-Hua

2017-09-01

Higher moments of multiplicity fluctuations of hadrons produced in central nucleus-nucleus collisions are studied within the hadron-resonance gas model in the canonical ensemble. Exact conservation of three charges, baryon number, electric charge, and strangeness is enforced in the large volume limit. Moments up to the fourth order of various particles are calculated at CERN Super Proton Synchrotron, BNL Relativistic Heavy Ion Collider (RHIC), and CERN Large Hadron Collider energies. The asymptotic fluctuations within a simplified model with only one conserved charge in the canonical ensemble are discussed where simple analytical expressions for moments of multiplicity distributions can be obtained. Moments products of net-proton, net-kaon, and net-charge distributions in Au + Au collisions at RHIC energies are calculated. The pseudorapidity coverage dependence of net-charge fluctuation is discussed.

Charge-state dynamics in electrostatic force spectroscopy

NASA Astrophysics Data System (ADS)

Ondráček, Martin; Hapala, Prokop; Jelínek, Pavel

2016-07-01

We present a numerical model that allows us to study the response of an oscillating probe in electrostatic force spectroscopy to charge switching in quantum dots at various time scales. The model provides more insight into the behavior of frequency shift and dissipated energy under different scanning conditions when measuring a temporarily charged quantum dot on a surface. Namely, we analyze the dependence of the frequency shift, the dissipated energy, and their fluctuations on the resonance frequency of the tip and on the electron tunneling rates across the tip-quantum dot and quantum dot-sample junctions. We discuss two complementary approaches to simulating the charge dynamics, a stochastic and a deterministic one. In addition, we derive analytic formulas valid for small amplitudes, describing relations between the frequency shift, dissipated energy, and the characteristic rates driving the charging and discharging processes.

Pulse height distribution and radiation tolerance of CVD diamond detectors

NASA Astrophysics Data System (ADS)

Adam, W.; Berdermann, E.; Bergonzo, P.; Bertuccio, G.; Bogani, F.; Borchi, E.; Brambilla, A.; Bruzzi, M.; Colledani, C.; Conway, J.; Dangelo, P.; Dabrowski, W.; Delpierre, P.; Deneuville, A.; Dulinski, W.; van Eijk, B.; Fallou, A.; Fizzotti, F.; Foulon, F.; Friedl, M.; Gan, K. K.; Gheeraert, E.; Grigoriev, E.; Hallewell, G.; Han, S.; Hartjes, F.; Hrubec, J.; Husson, D.; Kagan, H.; Kania, D.; Kaplon, J.; Karl, C.; Kass, R.; Krammer, M.; Logiudice, A.; Lu, R.; Manfredotti, C.; Meier, D.; Mishina, M.; Moroni, L.; Oh, A.; Pan, L. S.; Pernicka, M.; Peitz, A.; Pirollo, S.; Polesello, P.; Procario, M.; Riester, J. L.; Roe, S.; Rousseau, L.; Rudge, A.; Russ, J.; Sala, S.; Sampietro, M.; Schnetzer, S.; Sciortino, S.; Stelzer, H.; Stone, R.; Suter, B.; Tapper, R. J.; Tesarek, R.; Trawick, M.; Trischuk, W.; Tromson, D.; Vittone, E.; Walsh, A. M.; Wedenig, R.; Weilhammer, P.; White, C.; Zeuner, W.; Zoeller, M.; Fenyvesi, A.; Molnar, J.; Sohler, D.; RD42 Collaboration

2000-06-01

The paper reviews measurements of the radiation tolerance of CVD diamond for irradiation with 24 GeV/ c protons, 300 MeV/ c pions and 1 MeV neutrons. For proton and neutron irradiation, the measured charge signal spectrum is compared with the spectrum calculated by a model. Irradiation by particles causes radiation damage leading to a decrease of the charge signal. However, both the measurements and the outcome from the model shows that for tracker applications this drawback is at least partly counterbalanced by a narrowing of the distribution curve of the charge signal. In addition, we observed after proton irradiation at the charge signal spectrum a decrease of the number of small signals. As a result, the efficiency of a CVD diamond tracker is less affected by irradiation than the mean charge signal.

Gravity dual of spin and charge density waves

NASA Astrophysics Data System (ADS)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

At high enough charge density, the homogeneous state of the D3-D7' model is unstable to fluctuations at nonzero momentum. We investigate the end point of this instability, finding a spatially modulated ground state, which is a charge and spin density wave. We analyze the phase structure of the model as a function of chemical potential and magnetic field and find the phase transition from the homogeneous state to be first order, with a second-order critical point at zero magnetic field.

Fragmentation cross sections of medium-energy {sup 35}Cl, {sup 40}Ar, and {sup 48}Ti beams on elemental targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeitlin, C.; Guetersloh, S.; Heilbronn, L.

Charge-changing and fragment production cross sections at 0 deg. have been obtained for interactions of 290, 400, and 650 MeV/nucleon {sup 40}Ar beams, 650 and 1000 MeV/nucleon {sup 35}Cl beams, and a 1000 MeV/nucleon {sup 48}Ti beam. Targets of C, CH{sub 2}, Al, Cu, Sn, and Pb were used. Using standard analysis methods, we obtained fragment cross sections for charges as low as 8 for Cl and Ar beams and as low as 10 for the Ti beam. Using data obtained with small-acceptance detectors, we report fragment production cross sections for charges as low as 5, corrected for acceptance usingmore » a simple model of fragment angular distributions. With the lower-charged fragment cross sections, we can compare the data to predictions from several models (including NUCFRG2, EPAX2, and PHITS) in a region largely unexplored in earlier work. As found in earlier work with other beams, NUCFRG2 and PHITS predictions agree reasonably well with the data for charge-changing cross sections, but these models do not accurately predict the fragment production cross sections. The cross sections for the lightest fragments demonstrate the inadequacy of several models in which the cross sections fall monotonically with the charge of the fragment. PHITS, despite its not agreeing particularly well with the fragment production cross sections on average, nonetheless qualitatively reproduces some significant features of the data that are missing from the other models.« less

The influence of space charge shielding on dielectric multipactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, C.; Liu, G. Z.; Tang, C. X.

2009-05-15

A model of space charge influenced by multipactor electrons and plasma has been established. The positive space charge potential/field for vacuum dielectric multipactor is analytically studied. After considering the plasma, the positive space charge field is further shielded, and multipactor saturates at higher surface accumulated field, compared with that for only considering multipactor electrons. The negative space charge potential/field for dielectric breakdown at high pressure is analyzed. It is found that the negative potential can be nonmonotonously varied, forming a minimum potential well.

A brief review on key technologies in the battery management system of electric vehicles

NASA Astrophysics Data System (ADS)

Liu, Kailong; Li, Kang; Peng, Qiao; Zhang, Cheng

2018-04-01

Batteries have been widely applied in many high-power applications, such as electric vehicles (EVs) and hybrid electric vehicles, where a suitable battery management system (BMS) is vital in ensuring safe and reliable operation of batteries. This paper aims to give a brief review on several key technologies of BMS, including battery modelling, state estimation and battery charging. First, popular battery types used in EVs are surveyed, followed by the introduction of key technologies used in BMS. Various battery models, including the electric model, thermal model and coupled electro-thermal model are reviewed. Then, battery state estimations for the state of charge, state of health and internal temperature are comprehensively surveyed. Finally, several key and traditional battery charging approaches with associated optimization methods are discussed.

Understanding electrostatic charge behaviour in aircraft fuel systems

NASA Astrophysics Data System (ADS)

Ogilvy, Jill A.; Hooker, Phil; Bennett, Darrell

2015-10-01

This paper presents work on the simulation of electrostatic charge build-up and decay in aircraft fuel systems. A model (EC-Flow) has been developed by BAE Systems under contract to Airbus, to allow the user to assess the effects of changes in design or in refuel conditions. Some of the principles behind the model are outlined. The model allows for a range of system components, including metallic and non-metallic pipes, valves, filters, junctions, bends and orifices. A purpose-built experimental rig was built at the Health and Safety Laboratory in Buxton, UK, to provide comparison data. The rig comprises a fuel delivery system, a test section where different components may be introduced into the system, and a Faraday Pail for measuring generated charge. Diagnostics include wall currents, charge densities and pressure losses. This paper shows sample results from the fitting of model predictions to measurement data and shows how analysis may be used to explain some of the observed trends.

Predicting the breakdown strength and lifetime of nanocomposites using a multi-scale modeling approach

NASA Astrophysics Data System (ADS)

Huang, Yanhui; Zhao, He; Wang, Yixing; Ratcliff, Tyree; Breneman, Curt; Brinson, L. Catherine; Chen, Wei; Schadler, Linda S.

2017-08-01

It has been found that doping dielectric polymers with a small amount of nanofiller or molecular additive can stabilize the material under a high field and lead to increased breakdown strength and lifetime. Choosing appropriate fillers is critical to optimizing the material performance, but current research largely relies on experimental trial and error. The employment of computer simulations for nanodielectric design is rarely reported. In this work, we propose a multi-scale modeling approach that employs ab initio, Monte Carlo, and continuum scales to predict the breakdown strength and lifetime of polymer nanocomposites based on the charge trapping effect of the nanofillers. The charge transfer, charge energy relaxation, and space charge effects are modeled in respective hierarchical scales by distinctive simulation techniques, and these models are connected together for high fidelity and robustness. The preliminary results show good agreement with the experimental data, suggesting its promise for use in the computer aided material design of high performance dielectrics.

Link between hopping models and percolation scaling laws for charge transport in mixtures of small molecules

DOE PAGES

Ha, Dong -Gwang; Kim, Jang -Joo; Baldo, Marc A.

2016-04-29

Mixed host compositions that combine charge transport materials with luminescent dyes offer superior control over exciton formation and charge transport in organic light emitting devices (OLEDs). Two approaches are typically used to optimize the fraction of charge transport materials in a mixed host composition: either an empirical percolative model, or a hopping transport model. We show that these two commonly-employed models are linked by an analytic expression which relates the localization length to the percolation threshold and critical exponent. The relation is confirmed both numerically and experimentally through measurements of the relative conductivity of Tris(4-carbazoyl-9-ylphenyl) amine (TCTA) :1,3-bis(3,5-dipyrid-3-yl-phenyl) benzene (BmPyPb)more » mixtures with different concentrations, where the TCTA plays a role as hole conductor and the BmPyPb as hole insulator. Furthermore, the analytic relation may allow the rational design of mixed layers of small molecules for high-performance OLEDs.« less

Signature of charge migration in modulations of double ionization

NASA Astrophysics Data System (ADS)

Mauger, François; Abanador, Paul M.; Bruner, Adam; Sissay, Adonay; Gaarde, Mette B.; Lopata, Kenneth; Schafer, Kenneth J.

2018-04-01

We present a theoretical investigation of charge migration following strong-field ionization in a multielectron system. We study a model homonuclear molecule with two electrons, each restricted to one dimension (1 +1 D ), interacting with a strong, static electric field. We show that in this system charge migration results from the interplay between multiple ionization channels that overlap in space, creating a coherent electron-hole wave packet in the cation. We also find that, in our case, charge migration following the first ionization manifests as a modulation of the subsequent double-ionization signal. We derive a parametrized semiclassical model from the full multielectron system and we discuss the importance of the choice of cation electronic-structure basis for the efficacy of the semiclassical representation. We use the ab initio solution of the full 1 +1 D system as a reference for the qualitative and quantitative results of the parametrized semiclassical model. We discuss the extension of our model to long-wavelength time-dependent fields with full-dimension, many-electron targets.

A comprehensive model of ion diffusion and charge exchange in the cold Io torus

NASA Technical Reports Server (NTRS)

Barbosa, D. D.; Moreno, M. A.

1988-01-01

A comprehensive analytic model of radial diffusion in the cold Io torus is developed. The model involves a generalized molecular cloud theory of SO2 and its dissociation fragments SO, O2, S, and O, which are formed at a relatively large rate by solar UV photodissociation of SO2. The key component of the new theory is SO, which can react with S(+) through a near-resonant charge exchange process that is exothermic. This provides a mechanism for the rapid depletion of singly ionized sulfur in the cold torus and can account for the large decrease in the total flux tube content inward of Io's orbit. The model is used to demonstrate quantitatively the effects of radial diffusion in a charge exchange environment that acts as a combined source and sink for ions in various charge states. A detailed quantitative explanation for the O(2+) component of the cold torus is given, and insight is derived into the workings of the so-called plasma 'ribbon'.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys.more » Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.« less

Link between hopping models and percolation scaling laws for charge transport in mixtures of small molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ha, Dong-Gwang; Kim, Jang-Joo; Baldo, Marc A.

2016-04-01

Mixed host compositions that combine charge transport materials with luminescent dyes offer superior control over exciton formation and charge transport in organic light emitting devices (OLEDs). Two approaches are typically used to optimize the fraction of charge transport materials in a mixed host composition: either an empirical percolative model, or a hopping transport model. We show that these two commonly-employed models are linked by an analytic expression which relates the localization length to the percolation threshold and critical exponent. The relation is confirmed both numerically and experimentally through measurements of the relative conductivity of Tris(4-carbazoyl-9-ylphenyl)amine (TCTA) :1,3-bis(3,5-dipyrid-3-yl-phenyl)benzene (BmPyPb) mixtures withmore » different concentrations, where the TCTA plays a role as hole conductor and the BmPyPb as hole insulator. The analytic relation may allow the rational design of mixed layers of small molecules for high-performance OLEDs.« less

Sources and components of ball lightning theory

NASA Astrophysics Data System (ADS)

Nikitin, A. I.; Bychkov, V. L.; Nikitina, T. F.; Velichko, A. M.; Abakumov, V. I.

2018-03-01

The article describes the cases when ball lightning (BL) exhibited an extremely high specific energy store (up to 1010 J/m3), a presence of uncompensated electric charge (up to 10‑3 C) and an ability to generate high frequency pulses (up to 10 MW). It is shown that the realization of a combination of these properties of BL is possible if to consider it as a heterogeneous system consisting of a unipolarly charged core and a dielectric shell. In the electric field of the core charge, arises a force owing to the polarization of the shell that opposes the Coulomb repulsion force of the charges. BL models constructed according to the indicated principle are described: the electrodynamic model and the chemical-thermal model, which treats BL as a hollow sphere filled with steam. The requirement to take into account the main three properties of BL makes it possible to reduce the number of models of this natural phenomenon. Detailed cases of observations of high-energy lightning are analyzed.

Models for Total-Dose Radiation Effects in Non-Volatile Memory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campbell, Philip Montgomery; Wix, Steven D.

The objective of this work is to develop models to predict radiation effects in non- volatile memory: flash memory and ferroelectric RAM. In flash memory experiments have found that the internal high-voltage generators (charge pumps) are the most sensitive to radiation damage. Models are presented for radiation effects in charge pumps that demonstrate the experimental results. Floating gate models are developed for the memory cell in two types of flash memory devices by Intel and Samsung. These models utilize Fowler-Nordheim tunneling and hot electron injection to charge and erase the floating gate. Erase times are calculated from the models andmore » compared with experimental results for different radiation doses. FRAM is less sensitive to radiation than flash memory, but measurements show that above 100 Krad FRAM suffers from a large increase in leakage current. A model for this effect is developed which compares closely with the measurements.« less

In Search of Ideal Information Pricing.

ERIC Educational Resources Information Center

Hawkins, Donald T.

1989-01-01

Reviews some of the models used for pricing online information services and discusses some of the implications of these pricing algorithms. Topics discussed include online versus print pricing; charges for the retrieval process; charges for the retrieved information; telecommunications charges; and the pricing policies of Chemical Abstracts…

Dynamic Price Vector Formation Model-Based Automatic Demand Response Strategy for PV-Assisted EV Charging Stations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Qifang; Wang, Fei; Hodge, Bri-Mathias

A real-time price (RTP)-based automatic demand response (ADR) strategy for PV-assisted electric vehicle (EV) Charging Station (PVCS) without vehicle to grid is proposed. The charging process is modeled as a dynamic linear program instead of the normal day-ahead and real-time regulation strategy, to capture the advantages of both global and real-time optimization. Different from conventional price forecasting algorithms, a dynamic price vector formation model is proposed based on a clustering algorithm to form an RTP vector for a particular day. A dynamic feasible energy demand region (DFEDR) model considering grid voltage profiles is designed to calculate the lower and uppermore » bounds. A deduction method is proposed to deal with the unknown information of future intervals, such as the actual stochastic arrival and departure times of EVs, which make the DFEDR model suitable for global optimization. Finally, both the comparative cases articulate the advantages of the developed methods and the validity in reducing electricity costs, mitigating peak charging demand, and improving PV self-consumption of the proposed strategy are verified through simulation scenarios.« less

Thermal analysis of the vertical bridgman semiconductor crystal growth technique. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Jasinski, T. J.

1982-01-01

The quality of semiconductor crystals grown by the vertical Bridgman technique is strongly influenced by the axial and radial variations of temperature within the charge. The relationship between the thermal parameters of the vertical Bridgman system and the thermal behavior of the charge are examined. Thermal models are developed which are capable of producing results expressable in analytical form and which can be used without recourse to extensive computer work for the preliminary thermal design of vertical Bridgman crystal growth systems. These models include the effects of thermal coupling between the furnace and the charge, charge translation rate, charge diameter, thickness and thermal conductivity of the confining crucible, thermal conductivity change and liberation of latent heat at the growth interface, and infinite charge length. The hot and cold zone regions, considered to be at spatially uniform temperatures, are separated by a gradient control region which provides added thermal design flexibility for controlling the temperature variations near the growth interface.

Active space debris charging for contactless electrostatic disposal maneuvers

NASA Astrophysics Data System (ADS)

Schaub, Hanspeter; Sternovsky, Zoltán

2014-01-01

The remote charging of a passive object using an electron beam enables touchless re-orbiting of large space debris from geosynchronous orbit (GEO) using electrostatic forces. The advantage of this method is that it can operate with a separation distance of multiple craft radii, thus reducing the risk of collision. The charging of the tug-debris system to high potentials is achieved by active charge transfer using a directed electron beam. Optimal potential distributions using isolated- and coupled-sphere models are discussed. A simple charging model takes into account the primary electron beam current, ultra-violet radiation induced photoelectron emission, collection of plasma particles, secondary electron emission and the recapture of emitted particles. The results show that through active charging in a GEO space environment high potentials can be both achieved and maintained with about a 75% transfer efficiency. Further, the maximum electrostatic tractor force is shown to be insensitive to beam current levels. This latter later result is important when considering debris with unknown properties.

Joint Power Charging and Routing in Wireless Rechargeable Sensor Networks.

PubMed

Jia, Jie; Chen, Jian; Deng, Yansha; Wang, Xingwei; Aghvami, Abdol-Hamid

2017-10-09

The development of wireless power transfer (WPT) technology has inspired the transition from traditional battery-based wireless sensor networks (WSNs) towards wireless rechargeable sensor networks (WRSNs). While extensive efforts have been made to improve charging efficiency, little has been done for routing optimization. In this work, we present a joint optimization model to maximize both charging efficiency and routing structure. By analyzing the structure of the optimization model, we first decompose the problem and propose a heuristic algorithm to find the optimal charging efficiency for the predefined routing tree. Furthermore, by coding the many-to-one communication topology as an individual, we further propose to apply a genetic algorithm (GA) for the joint optimization of both routing and charging. The genetic operations, including tree-based recombination and mutation, are proposed to obtain a fast convergence. Our simulation results show that the heuristic algorithm reduces the number of resident locations and the total moving distance. We also show that our proposed algorithm achieves a higher charging efficiency compared with existing algorithms.

Space Charge Modulated Electrical Breakdown

PubMed Central

Li, Shengtao; Zhu, Yuanwei; Min, Daomin; Chen, George

2016-01-01

Electrical breakdown is one of the most important physical phenomena in electrical and electronic engineering. Since the early 20th century, many theories and models of electrical breakdown have been proposed, but the origin of one key issue, that the explanation for dc breakdown strength being twice or higher than ac breakdown strength in insulating materials, remains unclear. Here, by employing a bipolar charge transport model, we investigate the space charge dynamics in both dc and ac breakdown processes. We demonstrate the differences in charge accumulations under both dc and ac stresses and estimate the breakdown strength, which is modulated by the electric field distortion induced by space charge. It is concluded that dc breakdown initializes in the bulk whereas ac breakdown initializes in the vicinity of the sample-electrode interface. Compared with dc breakdown, the lower breakdown strength under ac stress and the decreasing breakdown strength with an increase in applied frequency, are both attributed to the electric field distortion induced by space charges located in the vicinity of the electrodes. PMID:27599577

Joint Power Charging and Routing in Wireless Rechargeable Sensor Networks

PubMed Central

Jia, Jie; Chen, Jian; Deng, Yansha; Wang, Xingwei; Aghvami, Abdol-Hamid

2017-01-01

The development of wireless power transfer (WPT) technology has inspired the transition from traditional battery-based wireless sensor networks (WSNs) towards wireless rechargeable sensor networks (WRSNs). While extensive efforts have been made to improve charging efficiency, little has been done for routing optimization. In this work, we present a joint optimization model to maximize both charging efficiency and routing structure. By analyzing the structure of the optimization model, we first decompose the problem and propose a heuristic algorithm to find the optimal charging efficiency for the predefined routing tree. Furthermore, by coding the many-to-one communication topology as an individual, we further propose to apply a genetic algorithm (GA) for the joint optimization of both routing and charging. The genetic operations, including tree-based recombination and mutation, are proposed to obtain a fast convergence. Our simulation results show that the heuristic algorithm reduces the number of resident locations and the total moving distance. We also show that our proposed algorithm achieves a higher charging efficiency compared with existing algorithms. PMID:28991200

Impact of Tortuosity on Charge-Carrier Transport in Organic Bulk Heterojunction Blends

NASA Astrophysics Data System (ADS)

Heiber, Michael C.; Kister, Klaus; Baumann, Andreas; Dyakonov, Vladimir; Deibel, Carsten; Nguyen, Thuc-Quyen

2017-11-01

The impact of the tortuosity of the charge-transport pathways through a bulk heterojunction film on the charge-carrier mobility is theoretically investigated using model morphologies and kinetic Monte Carlo simulations. The tortuosity descriptor provides a quantitative metric to characterize the quality of the charge-transport pathways, and model morphologies with controlled domain size and tortuosity are created using an anisotropic domain growth procedure. The tortuosity is found to be dependent on the anisotropy of the domain structure and is highly tunable. Time-of-flight charge-transport simulations on morphologies with a range of tortuosity values reveal that tortuosity can significantly reduce the magnitude of the mobility and the electric-field dependence relative to a neat material. These reductions are found to be further controlled by the energetic disorder and temperature. Most significantly, the sensitivity of the electric-field dependence to the tortuosity can explain the different experimental relationships previously reported, and exploiting this sensitivity could lead to simpler methods for characterizing and optimizing charge transport in organic solar cells.

Tribo-electric charging of dielectric solids of identical composition

NASA Astrophysics Data System (ADS)

Angus, John C.; Greber, Isaac

2018-05-01

Despite its long history and importance in many areas of science and technology, there is no agreement on the mechanisms responsible for tribo-electric charging, including especially the tribo-charging of chemically identical dielectric solids. Modeling of the excitation, diffusional transport, and de-excitation of electrons from hot spots shows that a difference in local surface roughness of otherwise identical solid dielectric objects leads to different transient excited electron concentrations during tribo-processes. The model predicts that excited electron concentrations are lower and concentration gradients higher in solids with rougher rather than smoother surfaces. Consequently, during contact, the flux of charge carriers (electrons or holes) from hot spots will be greater into the rougher solid than into the smoother solid. These predictions are in agreement with current and historical observations of tribo-electric charge transfer between solids of the same composition. This effect can take place in parallel with other processes and may also play a role in the charging of solids of different composition.

Novel Flexible Plastic-Based Solar Cells

DTIC Science & Technology

2009-11-30

the high mobility of charge carriers in pentacene probably due to conducting domains provided by it. 2. Multi-Exciton Generation (MEG) in Devices...with simulating the model including recombination rate, trap density and trapped charge induced electric field. £ < £ O 0.2 0.3 0.4...to charge extraction and transport in hybrid nanoparticle:polymer photovoltaic devices. In particular, we demonstrated (i) enhancement of charge

Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.

PubMed

Zhang, Qing; Beard, Daniel A; Schlick, Tamar

2003-12-01

Salt-mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy calculations. Implicit solvent models are one way to simplify the model and associated calculations, but they are generally used in combination with standard atomic models for the solute. To approximate electrostatics interactions in models on the polymer level (e.g., supercoiled DNA) that are simulated over long times (e.g., milliseconds) using Brownian dynamics, Beard and Schlick have developed the DiSCO (Discrete Surface Charge Optimization) algorithm. DiSCO represents a macromolecular complex by a few hundred discrete charges on a surface enclosing the system modeled by the Debye-Hückel (screened Coulombic) approximation to the Poisson-Boltzmann equation, and treats the salt solution as continuum solvation. DiSCO can represent the nucleosome core particle (>12,000 atoms), for example, by 353 discrete surface charges distributed on the surfaces of a large disk for the nucleosome core particle and a slender cylinder for the histone tail; the charges are optimized with respect to the Poisson-Boltzmann solution for the electric field, yielding a approximately 5.5% residual. Because regular surfaces enclosing macromolecules are not sufficiently general and may be suboptimal for certain systems, we develop a general method to construct irregular models tailored to the geometry of macromolecules. We also compare charge optimization based on both the electric field and electrostatic potential refinement. Results indicate that irregular surfaces can lead to a more accurate approximation (lower residuals), and the refinement in terms of the electric field is more robust. We also show that surface smoothing for irregular models is important, that the charge optimization (by the TNPACK minimizer) is efficient and does not depend on the initial assigned values, and that the residual is acceptable when the distance to the model surface is close to, or larger than, the Debye length. We illustrate applications of DiSCO's model-building procedure to chromatin folding and supercoiled DNA bound to Hin and Fis proteins. DiSCO is generally applicable to other interesting macromolecular systems for which mesoscale models are appropriate, to yield a resolution between the all-atom representative and the polymer level. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 2063-2074, 2003

An Investigation of Low Earth Orbit Internal Charging

NASA Technical Reports Server (NTRS)

NeergaardParker, Linda; Minow, Joseph I.; Willis, Emily M.

2014-01-01

Low Earth orbit is usually considered a relatively benign environment for internal charging threats due to the low flux of penetrating electrons with energies of a few MeV that are encountered over an orbit. There are configurations, however, where insulators and ungrounded conductors used on the outside of a spacecraft hull may charge when exposed to much lower energy electrons of some 100's keV in a process that is better characterized as internal charging than surface charging. For example, the minimal radiation shielding afforded by thin thermal control materials such as metalized polymer sheets (e.g., aluminized Kapton or Mylar) and multilayer insulation may allow electrons of 100's of keV to charge underlying materials. Yet these same thermal control materials protect the underlying insulators and ungrounded conductors from surface charging currents due to electrons and ions at energies less than a few keV as well as suppress the photoemission, secondary electron, and backscattered electron processes associated with surface charging. We investigate the conditions required for this low Earth orbit "internal charging" to occur and evaluate the environments for which the process may be a threat to spacecraft. First, we describe a simple one-dimensional internal charging model that is used to compute the charge accumulation on materials under thin shielding. Only the electron flux that penetrates exposed surface shielding material is considered and we treat the charge balance in underlying insulation as a parallel plate capacitor accumulating charge from the penetrating electron flux and losing charge due to conduction to a ground plane. Charge dissipation due to conduction can be neglected to consider the effects of charging an ungrounded conductor. In both cases, the potential and electric field is computed as a function of time. An additional charge loss process is introduced due to an electrostatic discharge current when the electric field reaches a prescribed breakdown strength. For simplicity, the amount of charge lost in the discharge is treated as a random percentage of the total charge between a set maximum and minimum amount so a user can consider partial discharges of insulating materials (small loss of charge) or arcing from a conductor (large loss of charge). We apply the model to electron flux measurements from the NOAA-19 spacecraft to demonstrate that charging can reach levels where electrostatic discharges occur and estimate the magnitude of the discharge.

Distributed parameter modeling to prevent charge cancellation for discrete thickness piezoelectric energy harvester

NASA Astrophysics Data System (ADS)

Krishnasamy, M.; Qian, Feng; Zuo, Lei; Lenka, T. R.

2018-03-01

The charge cancellation due to the change of strain along single continuous piezoelectric layer can remarkably affect the performance of a cantilever based harvester. In this paper, analytical models using distributed parameters are developed with some extent of averting the charge cancellation in cantilever piezoelectric transducer where the piezoelectric layers are segmented at strain nodes of concerned vibration mode. The electrode of piezoelectric segments are parallelly connected with a single external resistive load in the 1st model (Model 1). While each bimorph piezoelectric layers are connected in parallel to a resistor to form an independent circuit in the 2nd model (Model 2). The analytical expressions of the closed-form electromechanical coupling responses in frequency domain under harmonic base excitation are derived based on the Euler-Bernoulli beam assumption for both models. The developed analytical models are validated by COMSOL and experimental results. The results demonstrate that the energy harvesting performance of the developed segmented piezoelectric layer models is better than the traditional model of continuous piezoelectric layer.

Impedance-based overcharging and gassing model for VRLA/AGM batteries

NASA Astrophysics Data System (ADS)

Thele, M.; Karden, E.; Surewaard, E.; Sauer, D. U.

This paper presents for the first time an impedance-based non-linear model for lead-acid batteries that is applicable in all operational modes. An overcharging model describes the accumulation and depletion of the dissolved Pb 2+ ions. This physical model has been added to the earlier presented model to expand the model validity. To properly represent the charge acceptance during dynamic operation, a concept of "hardening crystals" has been introduced in the model. Moreover, a detailed gassing and oxygen recombination model has been integrated. A realistic simulation of the overcharging behavior is now possible. The mathematical description is given in the paper. Simplifications are introduced that allow for an efficient implementation and for model parameterization in the time domain. A comparison between experimental data and simulation results demonstrates the achieved accuracy. The model enhancement is of major importance to analyze charging strategies especially in partial-cycling operation with limited charging time, e.g. in electrically assisted or hybrid cars and autonomous power supply systems.

Study of transverse momenta of charged hadrons produced in ν p andbar vp charged current interactions

NASA Astrophysics Data System (ADS)

Jones, G. T.; Kennedy, B. W.; Middleton, R. P.; O'Neale, S. W.; Cooper, A. M.; Grant, A.; Klein, H.; Mittendorfer, J.; Morrison, D. R. O.; Parker, A.; Schmid, P.; Wachsmuth, H.; Hamisi, F.; Mobayyen, M. M.; Villalobos-Baillie, O.; Aderholz, M.; Deck, L.; Schmitz, N.; Wittek, W.; Corrigan, G.; Myatt, G.; Radojicic, D.; Retter, M.

1984-06-01

Data from a neutrino and antineutrino hydrogen experiment with BEBC are used to investigate transverse properties of the produced charged hadrons. Measurements are presented on average transverse momenta of charged pions as functions of Feynman- x and the hadronic mass, on the transverse momentum flow within an event and on jet-related quantities. The main features of the data are well described by the LUND model. The data favour a version of the model in which soft gluon effects are included and the primordial transverse momentum of the quarks in the proton is small. Effects from 1st order QCD (hard gluon emission) are negligible.

Modeling Electrokinetic Flows by the Smoothed Profile Method

PubMed Central

Luo, Xian; Beskok, Ali; Karniadakis, George Em

2010-01-01

We propose an efficient modeling method for electrokinetic flows based on the Smoothed Profile Method (SPM) [1–4] and spectral element discretizations. The new method allows for arbitrary differences in the electrical conductivities between the charged surfaces and the the surrounding electrolyte solution. The electrokinetic forces are included into the flow equations so that the Poisson-Boltzmann and electric charge continuity equations are cast into forms suitable for SPM. The method is validated by benchmark problems of electroosmotic flow in straight channels and electrophoresis of charged cylinders. We also present simulation results of electrophoresis of charged microtubules, and show that the simulated electrophoretic mobility and anisotropy agree with the experimental values. PMID:20352076

Radiation tolerance of CVD diamond detectors for pions and protons

NASA Astrophysics Data System (ADS)

Adam, W.; Berdermann, E.; Bergonzo, P.; Bertuccio, G.; Bogani, F.; Borchi, E.; Brambilla, A.; Bruzzi, M.; Colledani, C.; Conway, J.; D'Angelo, P.; Dabrowski, W.; Delpierre, P.; Deneuville, A.; Dulinski, W.; van Eijk, B.; Fallou, A.; Fizzotti, F.; Foulon, F.; Friedl, M.; Gan, K. K.; Gheeraert, E.; Hallewell, G.; Han, S.; Hartjes, F.; Hrubec, J.; Husson, D.; Kagan, H.; Kania, D.; Kaplon, J.; Kass, R.; Koeth, T.; Krammer, M.; Logiudice, A.; Lu, R.; mac Lynne, L.; Manfredotti, C.; Meier, D.; Mishina, M.; Moroni, L.; Noomen, J.; Oh, A.; Pan, L. S.; Pernicka, M.; Peitz, A.; Perera, L.; Pirollo, S.; Procario, M.; Riester, J. L.; Roe, S.; Rousseau, L.; Rudge, A.; Russ, J.; Sala, S.; Sampietro, M.; Schnetzer, S.; Sciortino, S.; Stelzer, H.; Stone, R.; Suter, B.; Tapper, R. J.; Tesarek, R.; Trischuk, W.; Tromson, D.; Vittone, E.; Walsh, A. M.; Wedenig, R.; Weilhammer, P.; Wetstein, M.; White, C.; Zeuner, W.; Zoeller, M.

2002-01-01

The paper gives new results on the radiation tolerance of CVD diamond for irradiation with 300 MeV/ c pions and 24 GeV/ c protons. The measured charge signal spectrum is compared at several irradiation levels with the spectrum calculated by a model. Irradiation by particles causes damage leading to a decrease of the charge signal. However, both the measurements and the outcome from the model show that for tracker applications this drawback is at least partly counterbalanced by a narrowing of the distribution curve of the charge signal. As a result, the efficiency of a CVD diamond tracker is less affected by irradiation than the mean charge signal.

Charge carrier concentration dependence of encounter-limited bimolecular recombination in phase-separated organic semiconductor blends

NASA Astrophysics Data System (ADS)

Heiber, Michael C.; Nguyen, Thuc-Quyen; Deibel, Carsten

2016-05-01

Understanding how the complex intermolecular configurations and nanostructure present in organic semiconductor donor-acceptor blends impacts charge carrier motion, interactions, and recombination behavior is a critical fundamental issue with a particularly major impact on organic photovoltaic applications. In this study, kinetic Monte Carlo (KMC) simulations are used to numerically quantify the complex bimolecular charge carrier recombination behavior in idealized phase-separated blends. Recent KMC simulations have identified how the encounter-limited bimolecular recombination rate in these blends deviates from the often used Langevin model and have been used to construct the new power mean mobility model. Here, we make a challenging but crucial expansion to this work by determining the charge carrier concentration dependence of the encounter-limited bimolecular recombination coefficient. In doing so, we find that an accurate treatment of the long-range electrostatic interactions between charge carriers is critical, and we further argue that many previous KMC simulation studies have used a Coulomb cutoff radius that is too small, which causes a significant overestimation of the recombination rate. To shed more light on this issue, we determine the minimum cutoff radius required to reach an accuracy of less than ±10 % as a function of the domain size and the charge carrier concentration and then use this knowledge to accurately quantify the charge carrier concentration dependence of the recombination rate. Using these rigorous methods, we finally show that the parameters of the power mean mobility model are determined by a newly identified dimensionless ratio of the domain size to the average charge carrier separation distance.

Enhanced pairing susceptibility in a photodoped two-orbital Hubbard model

NASA Astrophysics Data System (ADS)

Werner, Philipp; Strand, Hugo U. R.; Hoshino, Shintaro; Murakami, Yuta; Eckstein, Martin

2018-04-01

Local spin fluctuations provide the glue for orbital-singlet spin-triplet pairing in the doped Mott insulating regime of multiorbital Hubbard models. At large Hubbard repulsion U , the pairing susceptibility is nevertheless tiny because the pairing interaction cannot overcome the suppression of charge fluctuations. Using nonequilibrium dynamical mean field simulations of the two-orbital Hubbard model, we show that out of equilibrium the pairing susceptibility in this large-U regime can be strongly enhanced by creating a photoinduced population of the relevant charge states. This enhancement is supported by the long lifetime of photodoped charge carriers and a built-in cooling mechanism in multiorbital Hubbard systems.

Hopf solitons in the Nicole model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gillard, Mike; Sutcliffe, Paul

2010-12-15

The Nicole model is a conformal field theory in a three-dimensional space. It has topological soliton solutions classified by the integer-valued Hopf charge, and all currently known solitons are axially symmetric. A volume-preserving flow is used to construct soliton solutions numerically for all Hopf charges from 1 to 8. It is found that the known axially symmetric solutions are unstable for Hopf charges greater than 2 and new lower energy solutions are obtained that include knots and links. A comparison with the Skyrme-Faddeev model suggests many universal features, though there are some differences in the link types obtained in themore » two theories.« less

a Movable Charging Unit for Green Mobility

NASA Astrophysics Data System (ADS)

ElBanhawy, E. Y.; Nassar, K.

2013-05-01

Battery swapping of electric vehicles (EVs) matter appears to be the swiftest and most convenient to users. The existence of swapping stations increases the feasibility of distributed energy storage via the electric grid. However, it is a cost-prohibitive way of charging. Early adaptors' preferences of /perceptions about EV system in general, has its inflectional effects on potential users hence the market penetration level. Yet, the charging matter of electric batteries worries the users and puts more pressure on them with the more rigorous planning-ahead they have to make prior to any trip. This paper presents a distinctive way of charging. It aims at making the overall charging process at ease. From a closer look into the literature, most of EVs' populations depend on domestic charge. Domestic charging gives them more confidence and increases the usability factor of the EV system. Nevertheless, they still need to count on the publically available charging points to reach their destination(s). And when it comes to multifamily residences, it becomes a thorny problem as these apartments do not have a room for charging outlets. Having said the irritating charging time needed to fatten the batteries over the day and the minimal average mileage drove daily, hypothetically, home delivery charging (Movable Charging Unit-MCU) would be a stupendous solution. The paper discusses the integration of shortest path algorithm problem with the information about EV users within a metropolitan area, developing an optimal route for a charging unit. This MCU delivers charging till homes whether by swapping batteries or by fast charging facility. Information about users is to be provided by the service provider of the neighbourhood, which includes charging patterns (timing, power capacity). This problem lies under the shortest path algorithms problem. It provides optimal route of charging that in return shall add more reliability and usability values and alleviate the charging/ limited range / daily planning anxieties. The model is in a very preliminary stage of development, future work is needed to elaborate on the model and developing a complete feasibility study.

Time-dependence of the holographic spectral function: diverse routes to thermalisation

DOE PAGES

Banerjee, Souvik; Ishii, Takaaki; Joshi, Lata Kh; ...

2016-08-08

Here, we develop a new method for computing the holographic retarded propagator in generic (non-) equilibrium states using the state/geometry map. We check that our method reproduces the thermal spectral function given by the Son-Starinets prescription. The time-dependence of the spectral function of a relevant scalar operator is studied in a class of non-equilibrium states. The latter are represented by AdS-Vaidya geometries with an arbitrary parameter characterising the timescale for the dual state to transit from an initial thermal equilibrium to another due to a homogeneous quench. For long quench duration, the spectral function indeed follows the thermal form atmore » the instantaneous effective temperature adiabatically, although with a slight initial time delay and a bit premature thermalisation. At shorter quench durations, several new non-adiabatic features appear: (i) time-dependence of the spectral function is seen much before than that in the effective temperature (advanced time-dependence), (ii) a big transfer of spectral weight to frequencies greater than the initial temperature occurs at an intermediate time (kink formation) and (iii) new peaks with decreasing amplitudes but in greater numbers appear even after the effective temperature has stabilised (persistent oscillations). We find four broad routes to thermalisation for lower values of spatial momenta. At higher values of spatial momenta, kink formations and persistent oscillations are suppressed, and thermalisation time decreases. The general thermalisation pattern is globally top-down, but a closer look reveals complexities.« less

A theoretical-electron-density databank using a model of real and virtual spherical atoms.

PubMed

Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

2017-08-01

A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

Effect of resonance decay on conserved number fluctuations in a hadron resonance gas model

NASA Astrophysics Data System (ADS)

Mishra, D. K.; Garg, P.; Netrakanti, P. K.; Mohanty, A. K.

2016-07-01

We study the effect of charged secondaries coming from resonance decay on the net-baryon, net-charge, and net-strangeness fluctuations in high-energy heavy-ion collisions within the hadron resonance gas (HRG) model. We emphasize the importance of including weak decays along with other resonance decays in the HRG, while comparing with the experimental observables. The effect of kinematic cuts on resonances and primordial particles on the conserved number fluctuations are also studied. The HRG model calculations with the inclusion of resonance decays and kinematical cuts are compared with the recent experimental data from STAR and PHENIX experiments. We find good agreement between our model calculations and the experimental measurements for both net-proton and net-charge distributions.

Translational Dielectric Friction on a Chain of Charged Spheres

PubMed Central

Boughammoura, Sondès; M'halla, Jalel

2014-01-01

We have proved in details that the dielectric friction remains the principal frictional effect for a stretched polyion modeled as a chain of charged spheres, whereas, in the case of Manning's model (infinite thread with a continuous distribution of charge), this friction effect is nonexistent. According to this chain model, it is therefore possible to detect by conductivity measurements any transition from a coiled configuration (ellipsoidal model) to a stretched configuration during dilution process. We have also underlined the important interdependence between the dielectric friction and the ionic condensation of the counterions, in order to distinguish between the Ostwald regime and the Manning regime for which the degree of condensation is practically constant in a large range of concentrations. PMID:24672333

Polar semiconductor heterojunction structure energy band diagram considerations

NASA Astrophysics Data System (ADS)

Lin, Shuxun; Wen, Cheng P.; Wang, Maojun; Hao, Yilong

2016-03-01

The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

Insulator Surface Charge as a Function of Pressure: Theory and Simulation

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Mucciolo, Eduardo; Hintze, Paul

2005-01-01

A two-phase equilibrium model was developed to explain the discontinuous surface charge decay versus atmospheric pressure of insulators that had been charged triboelectrically. The two-phase model is an electrostatic form of the Langmuir Isotherm for ions adsorbed on a surface in equilibrium with ions in the gas phase. In this paper, the model was extended to account for vibrational states of the adsorbed surface ions via the vibrational partition function. An analysis is performed that rules out Paschen discharge as the cause of the discharge observed. Also, a numerical simulation is performed using NWChem to calculate the adsorption energies of ions on insulator surfaces for comparison to curve fit adsorption energies developed from the model and experimental data.

Signals of doubly-charged Higgsinos at the CERN Large Hadron Collider

DOE Office of Scientific and Technical Information (OSTI.GOV)

Demir, Durmus A.; Deutsches Elektronen--Synchrotron, DESY, D-22603 Hamburg; Frank, Mariana

2008-08-01

Several supersymmetric models with extended gauge structures, motivated by either grand unification or by neutrino mass generation, predict light doubly-charged Higgsinos. In this work we study productions and decays of doubly-charged Higgsinos present in left-right supersymmetric models, and show that they invariably lead to novel collider signals not found in the minimal supersymmetric model or in any of its extensions motivated by the {mu} problem or even in extra dimensional theories. We investigate their distinctive signatures at the Large Hadron Collider in both pair- and single-production modes, and show that they are powerful tools in determining the underlying model viamore » the measurements at the Large Hadron Collider experiments.« less

Blow-up in nonlinear models of extended particles with confined constituents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alvarez, A.; Ranada, A.F.

1988-11-15

It is shown that the indefinite character of the charge in classical models of extended particles with confined constituents is a serious handicap since infinite amounts of positive and negative charge can be emitted in some solutions, causing a blow-up in finite time.

Transverse enhancement model and MiniBooNE charge current quasi-elastic neutrino scattering data

NASA Astrophysics Data System (ADS)

Sobczyk, Jan T.

2012-01-01

Recently proposed Transverse Enhancement Model of nuclear effects in Charge Current Quasi-Elastic neutrino scattering (A. Bodek, H.S. Budd, M.E. Christy, Eur. Phys. J. C 71:1726, 2011) is confronted with the MiniBooNE high statistics experimental data.

Structure and stability of charged colloid-nanoparticle mixtures

NASA Astrophysics Data System (ADS)

Weight, Braden M.; Denton, Alan R.

2018-03-01

Physical properties of colloidal materials can be modified by addition of nanoparticles. Within a model of like-charged mixtures of particles governed by effective electrostatic interactions, we explore the influence of charged nanoparticles on the structure and thermodynamic phase stability of charge-stabilized colloidal suspensions. Focusing on salt-free mixtures of particles of high size and charge asymmetry, interacting via repulsive Yukawa effective pair potentials, we perform molecular dynamics simulations and compute radial distribution functions and static structure factors. Analysis of these structural properties indicates that increasing the charge and concentration of nanoparticles progressively weakens correlations between charged colloids. We show that addition of charged nanoparticles to a suspension of like-charged colloids can induce a colloidal crystal to melt and can facilitate aggregation of a fluid suspension due to attractive van der Waals interactions. We attribute the destabilizing influence of charged nanoparticles to enhanced screening of electrostatic interactions, which weakens repulsion between charged colloids. This interpretation is consistent with recent predictions of an effective interaction theory of charged colloid-nanoparticle mixtures.

Exact solutions to model surface and volume charge distributions

NASA Astrophysics Data System (ADS)

Mukhopadhyay, S.; Majumdar, N.; Bhattacharya, P.; Jash, A.; Bhattacharya, D. S.

2016-10-01

Many important problems in several branches of science and technology deal with charges distributed along a line, over a surface and within a volume. Recently, we have made use of new exact analytic solutions of surface charge distributions to develop the nearly exact Boundary Element Method (neBEM) toolkit. This 3D solver has been successful in removing some of the major drawbacks of the otherwise elegant Green's function approach and has been found to be very accurate throughout the computational domain, including near- and far-field regions. Use of truly distributed singularities (in contrast to nodally concentrated ones) on rectangular and right-triangular elements used for discretizing any three-dimensional geometry has essentially removed many of the numerical and physical singularities associated with the conventional BEM. In this work, we will present this toolkit and the development of several numerical models of space charge based on exact closed-form expressions. In one of the models, Particles on Surface (ParSur), the space charge inside a small elemental volume of any arbitrary shape is represented as being smeared on several surfaces representing the volume. From the studies, it can be concluded that the ParSur model is successful in getting the estimates close to those obtained using the first-principles, especially close to and within the cell. In the paper, we will show initial applications of ParSur and other models in problems related to high energy physics.

Conserved charge fluctuations at vanishing and non-vanishing chemical potential

NASA Astrophysics Data System (ADS)

Karsch, Frithjof

2017-11-01

Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.

Renormalized charge in a two-dimensional model of colloidal suspension from hypernetted chain approach.

PubMed

Camargo, Manuel; Téllez, Gabriel

2008-04-07

The renormalized charge of a simple two-dimensional model of colloidal suspension was determined by solving the hypernetted chain approximation and Ornstein-Zernike equations. At the infinite dilution limit, the asymptotic behavior of the correlation functions is used to define the effective interactions between the components of the system and these effective interactions were compared to those derived from the Poisson-Boltzmann theory. The results we obtained show that, in contrast to the mean-field theory, the renormalized charge does not saturate, but exhibits a maximum value and then decays monotonically as the bare charge increases. The results also suggest that beyond the counterion layer near to the macroion surface, the ionic cloud is not a diffuse layer which can be handled by means of the linearized theory, as the two-state model claims, but a more complex structure is settled by the correlations between microions.

Gravitational anti-screening as an alternative to dark matter

NASA Astrophysics Data System (ADS)

Penner, A. Raymond

2016-04-01

A semiclassical model of the screening of electric charge by virtual electric dipoles, as found in electrodynamic theory, will be presented. This model is then applied to the hypothetical case of an electric force where like charges attract. The resulting anti-screening of the electric charge is found to have the same functional dependence on the field source and observation distance that is found with the Baryonic Tully-Fisher Relationship. This leads to an anti-screening model for the gravitational force which is then used to determine the theoretical rotational curve of the Galaxy and the theoretical velocity dispersions and shear values for the Coma cluster. These theoretical results are found to be in good agreement with the corresponding astronomical observations. The screening of electric charge as found in QED and the larger apparent masses of galaxies and galactic clusters therefore appears to be two sides of the same coin.

Searching for the doubly charged scalars in the Georgi-Machacek model via γγ collisions at the ILC

NASA Astrophysics Data System (ADS)

Cao, Jun; Li, Yu-Qi; Liu, Yao-Bei

2018-04-01

The Georgi-Machacek (GM) model predicts the existence of the doubly-charged scalars H5±±, which can be seen the typical particles in this model and their diboson decay channels are one of the most promising ways to discover such new doubly-charged scalars. Based on the constraints of the latest combined ATLAS and CMS Higgs boson diphoton signal strength data at 2σ confidence level, we focus on the study of the triple scalar production in γγ collisions at the future International Linear collider (ILC): γγ → hH5++H 5‑‑, where the production cross-sections are very sensitive to the triple scalar coupling parameter ghHH. Considering the typical same-sign diboson decay modes for the doubly-charged scalars, the possible final signals might be detected via this process at the future ILC experiments.

Matter and charge distributions of 6He and 5,6,7,9Li within the dynamic-correlation model

NASA Astrophysics Data System (ADS)

Tomaselli, M.; Hjorth-Jensen, M.; Fritzsche, S.; Egelhof, P.; Neumaier, S. R.; Mutterer, M.; Kühl, T.; Dax, A.; Wang, H.

2000-12-01

The matter and the charge distributions of the 6He and 5,6,7,9Li isotopes are investigated within the dynamic-correlation model (DCM) which describes the ground states of light nuclei in terms of microscopic correlated clusters: the valence particles and the intrinsic vacuum states. The amplitudes of these mixed-mode wave functions are calculated in the framework of nonperturbative solutions of the equation of motion method (EOMM). The matter and charge mean square radii are in good agreement with experimental results. The calculated matter distribution of the 6He nucleus is characterized by a halo structure less pronounced than that calculated by the three cluster models. The charge distribution of 6Li reproduces well the electron scattering data. Good agreement with experimental data has been also achieved for the proton scattering cross sections of p-6He at an energy of 0.7 GeV/nucleon.

Sliding mode control based on Kalman filter dynamic estimation of battery SOC

NASA Astrophysics Data System (ADS)

He, Dongmeia; Hou, Enguang; Qiao, Xin; Liu, Guangmin

2018-06-01

Lithium-ion battery charge state of the accurate and rapid estimation of battery management system is the key technology. In this paper, an exponentially reaching law sliding-mode variable structure control algorithm based on Kalman filter is proposed to estimate the state of charge of Li-ion battery for the dynamic nonlinear system. The RC equivalent circuit model is established, and the model equation with specific structure is given. The proposed Kalman filter sliding mode structure is used to estimate the state of charge of the battery in the battery model, and the jitter effect can be avoided and the estimation performance can be improved. The simulation results show that the proposed Kalman filter sliding mode control has good accuracy in estimating the state of charge of the battery compared with the ordinary Kalman filter, and the error range is within 3%.

Economic Analysis of Different Electric Vehicle Charging Scenarios

NASA Astrophysics Data System (ADS)

Ying, Li; Haiming, Zhou; Xiufan, Ma; Hao, Wang

2017-05-01

Influence of electric vehicles (EV) to grid cannot be ignored. Research on the economy analysis of different charging scenarios is helpful to guide the user to charge or discharge orderly. EV charging models are built such as disordered charging, valley charging, intelligent charging, and V2G (Vehicle to Grid), by which changes of charging load in different scenarios can be seen to analyze the influence to initial load curve, and comparison can be done about user’s average cost. Monte Carlo method is used to simulate the electric vehicle charging behavior, cost in different charging scenarios are compared, social cost is introduced in V2G scene, and the relationship between user’s average cost and social cost is analyzed. By test, it is proved that user’s cost is the lowest in V2G scenario, and the larger the scale of vehicles is, the more the social cost can save.

The Influence of Particle Charge on Heterogeneous Reaction Rate Coefficients

NASA Technical Reports Server (NTRS)

Aikin, A. C.; Pesnell, W. D.

2000-01-01

The effects of particle charge on heterogeneous reaction rates are presented. Many atmospheric particles, whether liquid or solid are charged. This surface charge causes a redistribution of charge within a liquid particle and as a consequence a perturbation in the gaseous uptake coefficient. The amount of perturbation is proportional to the external potential and the square of the ratio of debye length in the liquid to the particle radius. Previous modeling has shown how surface charge affects the uptake coefficient of charged aerosols. This effect is now included in the heterogeneous reaction rate of an aerosol ensemble. Extension of this analysis to ice particles will be discussed and examples presented.

On the origin of the halo stabilization.

PubMed

Trulsson, Martin; Jönsson, Bo; Labbez, Christophe

2013-01-14

Monte Carlo simulations show that charge-regulation alone can cause highly charged zirconium nanoparticles to adsorb to a similarly charged or neutral silica particle and thereby stabilizing the latter. This mechanism, referred to as halo stabilization, is quite general and applicable in a range of systems provided that pH, van der Waals forces, and dissociation constants of the charge-regulating particles are properly chosen. In our modeling we see an overall attraction at low volume fractions of nanoparticles, while at higher a repulsive barrier is created, stabilizing the microparticles and protecting them from aggregation. The charge-regulation mechanism also turns the silica surface from positively charged, without nanoparticles, to negatively charged in the presence of nanoparticles.

An Investigation of Low Earth Orbit Internal Charging

NASA Technical Reports Server (NTRS)

Parker, Linda Neergaard; Minow, Joseph; Willis, Emily

2014-01-01

Internal charging is not generally considered a threat in low Earth orbit due to the relatively short exposure times and low flux of electrons with energies of a few MeV encountered in typical orbits. There are configurations, however, where insulators and ungrounded conductors used on the outside of a spacecraft hull may charge when exposed to much lower energy electrons of some 100's keV in a process that is better characterized as internal charging than surface charging. We investigate the conditions required for this internal charging process to occur in low Earth orbit using a one-dimensional charging model and evaluate the environments for which the process may be a threat to spacecraft.

Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Sugiura, Junnnosuke; Nagayama, Kuniaki

2002-05-01

To investigate the role hydration plays in the electrostatic interactions of proteins, the time-averaged electrostatic potential of the B1 domain of protein G in an aqueous solution was calculated with full atomic molecular dynamics simulations that explicitly considers every atom (i.e., an all atom model). This all atom calculated potential was compared with the potential obtained from an electrostatic continuum model calculation. In both cases, the charge-screening effect was fairly well formulated with an effective relative dielectric constant which increased linearly with increasing charge-charge distance. This simulated linear dependence agrees with the experimentally determined linear relation proposed by Pickersgill. Cut-off approximations for Coulomb interactions failed to reproduce this linear relation. Correlation between the all atom model and the continuum models was found to be better than the respective correlation calculated for linear fitting to the two models. This confirms that the continuum model is better at treating the complicated shapes of protein conformations than the simple linear fitting empirical model. We have tried a sigmoid fitting empirical model in addition to the linear one. When weights of all data were treated equally, the sigmoid model, which requires two fitting parameters, fits results of both the all atom and the continuum models less accurately than the linear model which requires only one fitting parameter. When potential values are chosen as weighting factors, the fitting error of the sigmoid model became smaller, and the slope of both linear fitting curves became smaller. This suggests the screening effect of an aqueous medium within a short range, where potential values are relatively large, is smaller than that expected from the linear fitting curve whose slope is almost 4. To investigate the linear increase of the effective relative dielectric constant, the Poisson equation of a low-dielectric sphere in a high-dielectric medium was solved and charges distributed near the molecular surface were indicated as leading to the apparent linearity.

Simulation of the Universal-Time Diurnal Variation of the Global Electric Circuit Charging Rate

NASA Technical Reports Server (NTRS)

Mackerras, D.; Darvenzia, M.; Orville, R. E.; Williams, E. R.; Goodman, S. J.

1999-01-01

A global lightning model that includes diurnal and annual lightning variation, and total flash density versus latitude for each major land and ocean, has been used as the basis for simulating the global electric circuit charging rate. A particular objective has been to reconcile the difference in amplitude ratios [AR=(max-min)/mean] between global lightning diurnal variation (AR approx. = 0.8) and the diurnal variation of typical atmospheric potential gradient curves (AR approx. = 0.35). A constraint on the simulation is that the annual mean charging current should be about 1000 A. The global lightning model shows that negative ground flashes can contribute, at most, about 10-15% of the required current. For the purpose of the charging rate simulation, it was assumed that each ground flash contributes 5 C to the charging process. It was necessary to assume that all electrified clouds contribute to charging by means other than lightning, that the total flash rate can serve as an indirect indicator of the rate of charge transfer, and that oceanic electrified clouds contribute to charging even though they are relatively inefficient in producing lightning. It was also found necessary to add a diurnally invariant charging current component. By trial and error it was found that charging rate diurnal variation curves in Universal time (UT) could be produced with amplitude ratios and general shapes similar to those of the potential gradient diurnal variation curves measured over ocean and arctic regions during voyages of the Carnegie Institute research vessels.

Measurement of charged-particle distributions sensitive to the underlying event in $$ \\sqrt{s}=13 $$ TeV proton-proton collisions with the ATLAS detector at the LHC

DOE PAGES

Aaboud, M.; Aad, G.; Abbott, B.; ...

2017-03-29

We present charged-particle distributions sensitive to the underlying event, measured by the ATLAS detector in proton-proton collisions at a centre-of-mass energy of 13 TeV, in low-luminosity Large Hadron Collider fills corresponding to an integrated luminosity of 1.6 nb –1. The distributions were constructed using charged particles with absolute pseudorapidity less than 2.5 and with transverse momentum greater than 500 MeV, in events with at least one such charged particle with transverse momentum above 1 GeV. These distributions characterise the angular distribution of energy and particle flows with respect to the charged particle with highest transverse momentum, as a function ofmore » both that momentum and of charged-particle multiplicity. The results have been corrected for detector effects and are compared to the predictions of various Monte Carlo event generators, experimentally establishing the level of underlying-event activity at LHC Run 2 energies and providing inputs for the development of event generator modelling. The current models in use for UE modelling typically describe this data to 5% accuracy, compared with data uncertainties of less than 1%.« less

Effective Coulomb force modeling for spacecraft in Earth orbit plasmas

NASA Astrophysics Data System (ADS)

Seubert, Carl R.; Stiles, Laura A.; Schaub, Hanspeter

2014-07-01

Coulomb formation flight is a concept that utilizes electrostatic forces to control the separations of close proximity spacecraft. The Coulomb force between charged bodies is a product of their size, separation, potential and interaction with the local plasma environment. A fast and accurate analytic method of capturing the interaction of a charged body in a plasma is shown. The Debye-Hückel analytic model of the electrostatic field about a charged sphere in a plasma is expanded to analytically compute the forces. This model is fitted to numerical simulations with representative geosynchronous and low Earth orbit (GEO and LEO) plasma environments using an effective Debye length. This effective Debye length, which more accurately captures the charge partial shielding, can be up to 7 times larger at GEO, and as great as 100 times larger at LEO. The force between a sphere and point charge is accurately captured with the effective Debye length, as opposed to the electron Debye length solutions that have errors exceeding 50%. One notable finding is that the effective Debye lengths in LEO plasmas about a charged body are increased from centimeters to meters. This is a promising outcome, as the reduced shielding at increased potentials provides sufficient force levels for operating the electrostatically inflated membrane structures concept at these dense plasma altitudes.

Electrolyte effects in a model of proton discharge on charged electrodes

NASA Astrophysics Data System (ADS)

Wiebe, Johannes; Kravchenko, Kateryna; Spohr, Eckhard

2015-01-01

We report results on the influence of NaCl electrolyte dissolved in water on proton discharge reactions from aqueous solution to charged platinum electrodes. We have extended a recently developed combined proton transfer/proton discharge model on the basis of empirical valence bond theory to include NaCl solutions with several different concentrations of cations and anions, both stoichiometric (1:1) compositions and non-stoichiometric ones with an excess of cations. The latter solutions partially screen the electrostatic potential from the surface charge of the negatively charged electrode. 500-1000 trajectories of a discharging proton were integrated by molecular dynamics simulations until discharge occurred, or for at most 1.5 ns. The results show a strong dependence on ionic strength, but only a weak dependence on the screening behavior, when comparing stoichiometric and non-stoichiometric solutions. Overall, the Na+ cations exert a more dominant effect on the discharge reaction, which we argue is likely due to the very rigid arrangements of the cations on the negatively polarized electrode surface. Thus, our model predicts, for the given and very high negative surface charge densities, the fastest discharge reaction for pure water, but obviously cannot take into account the fact that such high charge densities are even more out of reach experimentally than for higher electrolyte concentrations.

Measurement of charged-particle distributions sensitive to the underlying event in $$ \\sqrt{s}=13 $$ TeV proton-proton collisions with the ATLAS detector at the LHC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aaboud, M.; Aad, G.; Abbott, B.

We present charged-particle distributions sensitive to the underlying event, measured by the ATLAS detector in proton-proton collisions at a centre-of-mass energy of 13 TeV, in low-luminosity Large Hadron Collider fills corresponding to an integrated luminosity of 1.6 nb –1. The distributions were constructed using charged particles with absolute pseudorapidity less than 2.5 and with transverse momentum greater than 500 MeV, in events with at least one such charged particle with transverse momentum above 1 GeV. These distributions characterise the angular distribution of energy and particle flows with respect to the charged particle with highest transverse momentum, as a function ofmore » both that momentum and of charged-particle multiplicity. The results have been corrected for detector effects and are compared to the predictions of various Monte Carlo event generators, experimentally establishing the level of underlying-event activity at LHC Run 2 energies and providing inputs for the development of event generator modelling. The current models in use for UE modelling typically describe this data to 5% accuracy, compared with data uncertainties of less than 1%.« less

Equilibrium charge state distributions of Ni, Co, and Cu beams in molybdenum foil at 2 MeV/u

NASA Astrophysics Data System (ADS)

Gastis, Panagiotis; Perdikakis, George; Robertson, Daniel; Bauder, Will; Skulski, Michael; Collon, Phillipe; Anderson, Tyler; Ostdiek, Karen; Aprahamian, Ani; Lu, Wenting; Almus, Robert

2015-10-01

The charge states of heavy-ions are important for the study of nuclear reactions in inverse kinematics when electromagnetic recoil mass spectrometers are used. The passage of recoil products through a material, like the windows of gas cells or charge state boosters, results a charge state distribution (CSD) in the exit. This distribution must be known for the extraction of any cross section since only few charge-state can be transmitted through a magnetic separator separator for a given setting. The calculation of CSDs for heavy ions is challenging. Currently we rely on semi-empirical models with unknown accuracy for ion/target combinations in the Z > 20 region. In the present study were measured the CSDs of the stable 60Ni, 59Co, and 63Cu beams while passing through a 1 μm molybdenum foil. The beam energies were 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u for the 60Ni, 59Co, and 63Cu respectively. The results of this study mainly check the accuracy of the semi-empirical models used by the program LISE++, on calculating CSDs for ion/target combinations of Z > 20. In addition, other empirical models on calculating mean charge states were compared and checked.

Forensic analysis of explosions: Inverse calculation of the charge mass.

PubMed

van der Voort, M M; van Wees, R M M; Brouwer, S D; van der Jagt-Deutekom, M J; Verreault, J

2015-07-01

Forensic analysis of explosions consists of determining the point of origin, the explosive substance involved, and the charge mass. Within the EU FP7 project Hyperion, TNO developed the Inverse Explosion Analysis (TNO-IEA) tool to estimate the charge mass and point of origin based on observed damage around an explosion. In this paper, inverse models are presented based on two frequently occurring and reliable sources of information: window breakage and building damage. The models have been verified by applying them to the Enschede firework disaster and the Khobar tower attack. Furthermore, a statistical method has been developed to combine the various types of data, in order to determine an overall charge mass distribution. In relatively open environments, like for the Enschede firework disaster, the models generate realistic charge masses that are consistent with values found in forensic literature. The spread predicted by the IEA tool is however larger than presented in the literature for these specific cases. This is also realistic due to the large inherent uncertainties in a forensic analysis. The IEA-models give a reasonable first order estimate of the charge mass in a densely built urban environment, such as for the Khobar tower attack. Due to blast shielding effects which are not taken into account in the IEA tool, this is usually an under prediction. To obtain more accurate predictions, the application of Computational Fluid Dynamics (CFD) simulations is advised. The TNO IEA tool gives unique possibilities to inversely calculate the TNT equivalent charge mass based on a large variety of explosion effects and observations. The IEA tool enables forensic analysts, also those who are not experts on explosion effects, to perform an analysis with a largely reduced effort. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Measurement of jet charge in dijet events from $$\\sqrt{s}$$ = 8 TeV $pp$ collisions with the ATLAS detector

DOE PAGES

Aad, G.; Abbott, B.; Abdallah, J.; ...

2016-03-02

In this study, the momentum-weighted sum of the charges of tracks associated to a jet is sensitive to the charge of the initiating quark or gluon. This paper presents a measurement of the distribution of momentum-weighted sums, called jet charge, in dijet events using 20.3 fb -1 of data recorded with the ATLAS detector at √s = 8 TeV in pp collisions at the LHC. The jet charge distribution is unfolded to remove distortions from detector effects and the resulting particle-level distribution is compared with several models. The p T dependence of the jet charge distribution average and standard deviationmore » are compared to predictions obtained with several leading-order and next-to-leading-order parton distribution functions. The data are also compared to different Monte Carlo simulations of QCD dijet production using various settings of the free parameters within these models. The chosen value of the strong coupling constant used to calculate gluon radiation is found to have a significant impact on the predicted jet charge. There is evidence for a p T dependence of the jet charge distribution for a given jet flavor. In agreement with perturbative QCD predictions, the data show that the average jet charge of quark-initiated jets decreases in magnitude as the energy of the jet increases.« less

Combinatorial effects of charge characteristics and hydrophobicity of silk fibroin on the sorption and release of charged dyes.

PubMed

Wongpanit, Panya; Rujiravanit, Ratana

2012-01-01

The present study was designed to examine the influence of the charge characteristics of silk fibroin on the sorption and release of charged dyes by varying the pH values of the sorption and release media as well as types of charged dyes. Negatively charged dyes (phenol red and chromotrope 2R) and positively charged dyes (crystal violet and indoine blue) were used as the model compounds. Silk fibroin films were prepared by using a solution casting technique. The prepared films were then treated with an aqueous methanol solution or annealed with water to control their conformation. The sorption behavior of the model compounds made by the methanol-treated and water-annealed silk fibroin films was investigated. Compared to the water- annealed silk fibroin films, a higher hydrophobicity of the methanol-treated silk fibroin films caused a higher sorption of the hydrophobic dyes. The dye molecules had a fairly high affinity to the silk fibroin film, even though the dye and the matrix possessed the same charge. However, in the presence of two charged groups in a single dye molecule, the electrostatic repulsion become more dominant. Stronger interaction was observed when the charges of the film and the dye were opposite. The results of dye sorption and release experiments showed that the degree of synergism or competition between electrostatic and hydrophobic interactions directly depended on the charges and chemical structure of the dye molecules and the environmental pH conditions of the existing silk fibroin film.

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

PubMed Central

Lu, Zhenyu; Zhou, Nengjie; Wu, Qin; Zhang, Yingkai

2011-01-01

One well-known shortcoming of widely-used biomolecular force fields is the description of the directional dependence of hydrogen bonding (HB). Here we aim to better understand the origin of this difficulty and thus provide some guidance for further force field development. Our theoretical approaches center on a novel density-based energy decomposition analysis (DEDA) method [J. Chem. Phys., 131, 164112 (2009)], in which the frozen density energy is variationally determined through constrained search. This unique and most significant feature of DEDA enables us to find that the frozen density interaction term is the key factor in determining the HB orientation, while the sum of polarization and charge-transfer components shows very little HB directional dependence. This new insight suggests that the difficulty for current non-polarizable force fields to describe the HB directional dependence is not due to the lack of explicit polarization or charge-transfer terms. Using the DEDA results as reference, we further demonstrate that the main failure coming from the atomic point charge model can be overcome largely by introducing extra charge sites or higher order multipole moments. Among all the electrostatic models explored, the smeared charge distributed multipole model (up to quadrupole), which also takes account of charge penetration effects, gives the best agreement with the corresponding DEDA results. Meanwhile, our results indicate that the van der Waals interaction term needs to be further improved to better model directional hydrogen bonding. PMID:22267958

Electron-beam-ion-source (EBIS) modeling progress at FAR-TECH, Inc

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, J. S., E-mail: kim@far-tech.com; Zhao, L., E-mail: kim@far-tech.com; Spencer, J. A., E-mail: kim@far-tech.com

FAR-TECH, Inc. has been developing a numerical modeling tool for Electron-Beam-Ion-Sources (EBISs). The tool consists of two codes. One is the Particle-Beam-Gun-Simulation (PBGUNS) code to simulate a steady state electron beam and the other is the EBIS-Particle-In-Cell (EBIS-PIC) code to simulate ion charge breeding with the electron beam. PBGUNS, a 2D (r,z) electron gun and ion source simulation code, has been extended for efficient modeling of EBISs and the work was presented previously. EBIS-PIC is a space charge self-consistent PIC code and is written to simulate charge breeding in an axisymmetric 2D (r,z) device allowing for full three-dimensional ion dynamics.more » This 2D code has been successfully benchmarked with Test-EBIS measurements at Brookhaven National Laboratory. For long timescale (< tens of ms) ion charge breeding, the 2D EBIS-PIC simulations take a long computational time making the simulation less practical. Most of the EBIS charge breeding, however, may be modeled in 1D (r) as the axial dependence of the ion dynamics may be ignored in the trap. Where 1D approximations are valid, simulations of charge breeding in an EBIS over long time scales become possible, using EBIS-PIC together with PBGUNS. Initial 1D results are presented. The significance of the magnetic field to ion dynamics, ion cooling effects due to collisions with neutral gas, and the role of Coulomb collisions are presented.« less

Poisson-Boltzmann theory of the charge-induced adsorption of semi-flexible polyelectrolytes.

PubMed

Ubbink, Job; Khokhlov, Alexei R

2004-03-15

A model is suggested for the structure of an adsorbed layer of a highly charged semi-flexible polyelectrolyte on a weakly charged surface of opposite charge sign. The adsorbed phase is thin, owing to the effective reversal of the charge sign of the surface upon adsorption, and ordered, owing to the high surface density of polyelectrolyte strands caused by the generally strong binding between polyelectrolyte and surface. The Poisson-Boltzmann equation for the electrostatic interaction between the array of adsorbed polyelectrolytes and the charged surface is solved for a cylindrical geometry, both numerically, using a finite element method, and analytically within the weak curvature limit under the assumption of excess monovalent salt. For small separations, repulsive surface polarization and counterion osmotic pressure effects dominate over the electrostatic attraction and the resulting electrostatic interaction curve shows a minimum at nonzero separations on the Angstrom scale. The equilibrium density of the adsorbed phase is obtained by minimizing the total free energy under the condition of equality of chemical potential and osmotic pressure of the polyelectrolyte in solution and in the adsorbed phase. For a wide range of ionic conditions and charge densities of the charged surface, the interstrand separation as predicted by the Poisson-Boltzmann model and the analytical theory closely agree. For low to moderate charge densities of the adsorbing surface, the interstrand spacing decreases as a function of the charge density of the charged surface. Above about 0.1 M excess monovalent salt, it is only weakly dependent on the ionic strength. At high charge densities of the adsorbing surface, the interstrand spacing increases with increasing ionic strength, in line with the experiments by Fang and Yang [J. Phys. Chem. B 101, 441 (1997)]. (c) 2004 American Institute of Physics.

Entropic effects in the electric double layer of model colloids with size-asymmetric monovalent ions

NASA Astrophysics Data System (ADS)

Guerrero-García, Guillermo Iván; González-Tovar, Enrique; Olvera de la Cruz, Mónica

2011-08-01

The structure of the electric double layer of charged nanoparticles and colloids in monovalent salts is crucial to determine their thermodynamics, solubility, and polyion adsorption. In this work, we explore the double layer structure and the possibility of charge reversal in relation to the size of both counterions and coions. We examine systems with various size-ratios between counterions and coions (ion size asymmetries) as well as different total ion volume fractions. Using Monte Carlo simulations and integral equations of a primitive-model electric double layer, we determine the highest charge neutralization and electrostatic screening near the electrified surface. Specifically, for two binary monovalent electrolytes with the same counterion properties but differing only in the coion's size surrounding a charged nanoparticle, the one with largest coion size is found to have the largest charge neutralization and screening. That is, in size-asymmetric double layers with a given counterion's size the excluded volume of the coions dictates the adsorption of the ionic charge close to the colloidal surface for monovalent salts. Furthermore, we demonstrate that charge reversal can occur at low surface charge densities, given a large enough total ion concentration, for systems of monovalent salts in a wide range of ion size asymmetries. In addition, we find a non-monotonic behavior for the corresponding maximum charge reversal, as a function of the colloidal bare charge. We also find that the reversal effect disappears for binary salts with large-size counterions and small-size coions at high surface charge densities. Lastly, we observe a good agreement between results from both Monte Carlo simulations and the integral equation theory across different colloidal charge densities and 1:1-elec-trolytes with different ion sizes.

Dual structure in the charge excitation spectrum of electron-doped cuprates

NASA Astrophysics Data System (ADS)

Bejas, Matías; Yamase, Hiroyuki; Greco, Andrés

2017-12-01

Motivated by the recent resonant x-ray scattering (RXS) and resonant inelastic x-ray scattering (RIXS) experiments for electron-doped cuprates, we study the charge excitation spectrum in a layered t -J model with the long-range Coulomb interaction. We show that the spectrum is not dominated by a specific type of charge excitations, but by different kinds of charge fluctuations, and is characterized by a dual structure in the energy space. Low-energy charge excitations correspond to various types of bond-charge fluctuations driven by the exchange term (J term), whereas high-energy charge excitations are due to usual on-site charge fluctuations and correspond to plasmon excitations above the particle-hole continuum. The interlayer coupling, which is frequently neglected in many theoretical studies, is particularly important to the high-energy charge excitations.

Doubly charged Higgsinos at the Tevatron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Demir, Durmus A.; Frank, Mariana; Turan, Ismail

2009-05-01

Several supersymmetric models with extended gauge structures, motivated by either grand unification or by neutrino mass generation, predict light doubly charged Higgsinos. In this work we study the signals of doubly charged Higgsinos at the Tevatron in both pair- and single-production modes, and show that it is possible, especially from the events containing same-sign same-flavor isolated leptons, to disentangle the effects of doubly charged Higgsinos in the Tevatron data.

TREDI: A self consistent three-dimensional integration scheme for RF-gun dynamics based on the Lienard-Wiechert potentials formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giannessi, Luca; Quattromini, Marcello

1997-06-01

We describe the model for the simulation of charged beam dynamics in radiofrequency injectors used in the three dimensional code TREDI, where the inclusion of space charge fields is obtained by means of the Lienard-Wiechert retarded potentials. The problem of charge screening is analyzed in covariant form and some general recipes for charge assignment and noise reduction are given.

Simulating charge transport to understand the spectral response of Swept Charge Devices

NASA Astrophysics Data System (ADS)

Athiray, P. S.; Sreekumar, P.; Narendranath, S.; Gow, J. P. D.

2015-11-01

Context. Swept Charge Devices (SCD) are novel X-ray detectors optimized for improved spectral performance without any demand for active cooling. The Chandrayaan-1 X-ray Spectrometer (C1XS) experiment onboard the Chandrayaan-1 spacecraft used an array of SCDs to map the global surface elemental abundances on the Moon using the X-ray fluorescence (XRF) technique. The successful demonstration of SCDs in C1XS spurred an enhanced version of the spectrometer on Chandrayaan-2 using the next-generation SCD sensors. Aims: The objective of this paper is to demonstrate validation of a physical model developed to simulate X-ray photon interaction and charge transportation in a SCD. The model helps to understand and identify the origin of individual components that collectively contribute to the energy-dependent spectral response of the SCD. Furthermore, the model provides completeness to various calibration tasks, such as generating spectral matrices (RMFs - redistribution matrix files), estimating efficiency, optimizing event selection logic, and maximizing event recovery to improve photon-collection efficiency in SCDs. Methods: Charge generation and transportation in the SCD at different layers related to channel stops, field zones, and field-free zones due to photon interaction were computed using standard drift and diffusion equations. Charge collected in the buried channel due to photon interaction in different volumes of the detector was computed by assuming a Gaussian radial profile of the charge cloud. The collected charge was processed further to simulate both diagonal clocking read-out, which is a novel design exclusive for SCDs, and event selection logic to construct the energy spectrum. Results: We compare simulation results of the SCD CCD54 with measurements obtained during the ground calibration of C1XS and clearly demonstrate that our model reproduces all the major spectral features seen in calibration data. We also describe our understanding of interactions at different layers of SCD that contribute to the observed spectrum. Using simulation results, we identify the origin of different spectral features and quantify their contributions.

How to harvest solar energy with the photosynthetic reaction center

NASA Astrophysics Data System (ADS)

Balaeff, Alexander; Reyes, Justin

Photosynthetic reaction center (PRC) is a protein complex that performs a key step in photosynthesis: the electron-hole separation driven by photon absorbtion. The PRC has a great promise for applications in solar energy harvesting and photosensing. Such applications, however, are hampered by the difficulty in extracting the photogenerated electric charge from the PRC. To that end, it was proposed to attach the PRC to a molecular wire through which the charge could be collected. In order to find the attachment point for the wire that would maximize the rate of charge outflow from the PRC, we performed a computational study of the PRC from the R. virdis bacterium. An ensemble of PRC structures generated by a molecular dynamics simulation was used to calculate the rate of charge transport from the site of initial charge separation to several trial sites on the protein surface. The Pathways model was used to calculate the charge transfer rate in each step of the network of heme co-factors through which the charge transport was presumed to proceed. A simple kinetic model was then used to determine the overall rate of the multistep charge transport. The calculations revealed several candidate sites for the molecular wire attachment, recommended for experimental verification.

Structure of the conversion laws in quantum integrable spin chains with short range interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grabowski, M.P.; Mathieu, P.

1995-11-01

The authors present a detailed analysis of the structure of the conservation laws in quantum integrable chains of the XYZ-type and in the Hubbard model. The essential tool for the former class of models is the boost operator, which provides a recursive way of calculating the integrals of motion. With its help, they establish the general form of the XYZ conserved charges in terms of simple polynomials in spin variables and derive recursion relations for the relative coefficients of these polynomials. Although these relations are difficult to solve in general, a subset of the coefficients can be determined. Moreover, formore » two submodels of the XYZ chain, namely the XXX and XY cases, all the charges can be calculated in closed form. Using this approach, the authors rederive the known expressions for the XY charges in a novel way. For the XXX case. a simple description of conserved charges is found in terms of a Catalan tree. This construction is generalized for the su(M) invariant integrable chain. They also investigate the circumstances permitting the existence of a recursive (ladder) operator in general quantum integrable systems. They indicate that a quantum ladder operator can be traced back to the presence of a Hamiltonian mastersymmetry of degree one in the classical continuous version of the model. In this way, quantum chains endowed with a recursive structure can be identified from the properties of their classical relatives. The authors also show that in the quantum continuous limits of the XYZ model, the ladder property of the boost operator disappears. For the Hubbard model they demonstrate the nonexistence of a ladder operator. Nevertheless, the general structure of the conserved charges is indicated, and the expression for the terms linear in the model`s free parameter for all charges is derived in closed form. 62 refs., 4 figs.« less