Kamath, Ganesh; Deshmukh, Sanket A; Sankaranarayanan, Subramanian K R S
2013-07-31
We present a molecular dynamics simulation study in which we compare and contrast the performance of a polarizable shell water potential model and non-polarizable water force field-extended simple point charge (SPC/EF) model in predicting the solvation dynamics of confined water molecules sandwiched between MgO(100) slabs. Structural features based on radial distribution functions, atomic density profiles, adsorption patterns, orientational ordering and dynamical correlations such as diffusional characteristics, hydrogen bonding lifetimes and residence probabilities are used as metrics for comparison. The simulations yield significant ordering of water molecules in the two layers adjacent to the oxide interface and the extent of ordering decreases with increasing distance from the oxide-water interface. These results elucidate that the dependence of local ordering and solvation dynamics on the molecular geometry and charge distribution, observed for typical three- and four-site water models, is generally lost for confined water if polarization is explicitly included. While the interfacial water structure predicted by the polarizable and non-polarizable models are similar, the confinement and interface proximity effects on the solvation dynamics are seen to be more pronounced for polarizable water models in comparison to non-polarizable ones. The study also shows that the polarizable water model over predicts the orientational order and under predicts the transport properties of confined water. In addition, analysis of the orientational preferences and hydrogen bonding characteristics of water near oxide interfaces suggests a higher degree of tetrahedral disorder in the polarizable shell compared to the non-polarizable SPC/E flexible model. The origin of the differences in solvation behavior of confined water between oxide slabs is analyzed based on the energetic contributions of the dispersive and electrostatic terms in the two force fields. Our findings suggest
Accounting for electronic polarization in non-polarizable force fields
Leontyev, Igor; Stuchebrukhov, Alexei
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental studies with the value $\\mu_{eff}$~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the effective dipole of water can be understood as a scaled value $\\mu_{eff}=\\mu/\\sqrt{\\epsilon_{el}}$, where $\\epsilon_{el}$=1.78 is the electronic (high-frequency) dielectric constant of water. This simple theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes.
Abdulsamad, Feras; Florsch, Nicolas; Schmutz, Myriam; Camerlynck, Christian
2016-12-01
During the last decades, the usage of spectral induced polarization (SIP) measurements in hydrogeology and detecting environmental problems has been extensively increased. However, the physical mechanisms which are responsible for the induced polarization response over the usual frequency range (typically 1 mHz to 10-20 kHz) require better understanding. The phase shift observed at high frequencies is sometimes attributed to the so-called Maxwell-Wagner polarization which takes place when charges cross an interface. However, SIP measurements of tap water show a phase shift at frequencies higher than 1 kHz, where no Maxwell-Wagner polarization may occur. In this paper, we enlighten the possible origin of this phase shift and deduce its likely relationship with the types of the measuring electrodes. SIP Laboratory measurements of tap water using different types of measuring electrodes (polarizable and non-polarizable electrodes) are carried out to detect the origin of the phase shift at high frequencies and the influence of the measuring electrodes types on the observed complex resistivity. Sodium chloride is used to change the conductivity of the medium in order to quantify the solution conductivity role. The results of these measurements are clearly showing the impact of the measuring electrodes type on the measured phase spectrum while the influence on the amplitude spectrum is negligible. The phenomenon appearing on the phase spectrum at high frequency (> 1 kHz) whatever the electrode type is, the phase shows an increase compared to the theoretical response, and the discrepancy (at least in absolute value) increases with frequency, but it is less severe when medium conductivity is larger. Additionally, the frequency corner is shifted upward in frequency. The dependence of this phenomenon on the conductivity and the measuring electrodes type (electrode-electrolyte interface) seems to be due to some dielectric effects (as an electrical double layer of small
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2
Energy Technology Data Exchange (ETDEWEB)
Lin, Zhixiong; Bachmann, Stephan J.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)
2015-03-07
Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2.
Lin, Zhixiong; Bachmann, Stephan J; van Gunsteren, Wilfred F
2015-03-07
Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.
GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2
Lin, Zhixiong; Bachmann, Stephan J.; van Gunsteren, Wilfred F.
2015-03-01
Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.
Electric Vehicle Charging Modeling
Grahn, Pia
2014-01-01
With an electrified passenger transportation fleet, carbon dioxide emissions could be reduced significantly depending on the electric power production mix. Increased electric power consumption due to electric vehicle charging demands of electric vehicle fleets may be met by increased amount of renewable power production in the electrical systems. With electric vehicle fleets in the transportation system there is a need for establishing an electric vehicle charging infrastructure that distribu...
Heid, Esther; Harringer, Sophia; Schröder, Christian
2016-10-01
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-dependent Stokes shift is studied via molecular dynamics computer simulation. Furthermore, the effect of the employed solvent model — here the non-polarizable SPC, TIP4P and TIP4P/2005 and the polarizable SWM4 water model — on the solvation dynamics of the system is investigated. The use of different functionals and calculation methods influences the partial charge distribution and the magnitude of the dipole moment of the solute, but not the orientation of the dipole moment. Simulations based on the calculated charge distributions show nearly the same relaxation behavior. Approximating the whole solute molecule by a dipole results in the same relaxation behavior, but lower solvation energies, indicating that the time scale of the Stokes shift does not depend on peculiarities of the solute. However, the SPC and TIP4P water models show too fast dynamics which can be ascribed to a too large diffusion coefficient and too low viscosity. The calculated diffusion coefficient and viscosity for the SWM4 and TIP4P/2005 models coincide well with experimental values and the corresponding relaxation behavior is comparable to experimental values. Furthermore we found that for a quantitative description of the Stokes shift of the applied system at least two solvation shells around the solute have to be taken into account.
Problems in Modelling Charge Output Accelerometers
Directory of Open Access Journals (Sweden)
Tomczyk Krzysztof
2016-12-01
Full Text Available The paper presents major issues associated with the problem of modelling change output accelerometers. The presented solutions are based on the weighted least squares (WLS method using transformation of the complex frequency response of the sensors. The main assumptions of the WLS method and a mathematical model of charge output accelerometers are presented in first two sections of this paper. In the next sections applying the WLS method to estimation of the accelerometer model parameters is discussed and the associated uncertainties are determined. Finally, the results of modelling a PCB357B73 charge output accelerometer are analysed in the last section of this paper. All calculations were executed using the MathCad software program. The main stages of these calculations are presented in Appendices A−E.
Modeling charge transport in organic photovoltaic materials.
Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M
2009-11-17
The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse
Variational multiscale models for charge transport.
Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin
2012-01-01
This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle
Charge-transport model for conducting polymers
Dongmin Kang, Stephen; Jeffrey Snyder, G.
2016-11-01
The growing technological importance of conducting polymers makes the fundamental understanding of their charge transport extremely important for materials and process design. Various hopping and mobility edge transport mechanisms have been proposed, but their experimental verification is limited to poor conductors. Now that advanced organic and polymer semiconductors have shown high conductivity approaching that of metals, the transport mechanism should be discernible by modelling the transport like a semiconductor with a transport edge and a transport parameter s. Here we analyse the electrical conductivity and Seebeck coefficient together and determine that most polymers (except possibly PEDOT:tosylate) have s = 3 and thermally activated conductivity, whereas s = 1 and itinerant conductivity is typically found in crystalline semiconductors and metals. The different transport in polymers may result from the percolation of charge carriers from conducting ordered regions through poorly conducting disordered regions, consistent with what has been expected from structural studies.
Li, Hua; Wang, Bowen; Li, Zhiwei; Liu, De; Lin, Fuchang; Dai, Ling; Zhang, Qin; Chen, Yaohong
2013-10-01
Metallized biaxially oriented polypropylene film (BOPP) capacitors are widely used in pulsed power systems. When the capacitor is used as the energy storage equipment under high electric field, more charges should be provided to maintain the voltage of the capacitor. This should be ascribed to the completion of the slow polarization which may take several hours or even longer. This paper focuses on the stored charge in metallized BOPP film capacitors. The modeling of the stored charge by the equivalent conversion of circuits is conducted to analyse the slow polarization in the BOPP film. The 3-RC network is proposed to represent the time-dependent charge stored in the capacitor. A charging current measurement system is established to investigate the charge storage property of the capacitor. The measurement system can measure the long time charging current with a sampling rate of 300Hz. The total charge calculated by the charging current indicates that the stored charge in the capacitor under the electric field of 400 V/μm is 13.5% larger than the product of the voltage and the capacitance measured by the AC bridge. The nonlinear effect of the electric field on the slow polarization charge is also demonstrated. And the simulation of charge storage based on the 3-RC network can match well with the trend of the stored charge increasing with the time.
New Classes of Charged Spheroidal Models
Directory of Open Access Journals (Sweden)
S. Thirukkanesh
2013-01-01
Full Text Available New classes of exact solutions to the Einstein-Maxwell system is found in closed form by assuming that the hypersurface is spheroidal. This is achieved by choosing a particular form for the electric field intensity. A class of solution is found for all positive spheroidal parameter for a specific form of electric field intensity. In general, the condition of pressure isotropy reduces to a difference equation with variable, rational coefficients that can be solved. Consequently, an explicit solution in series form is found. By placing restrictions on the parameters, it is shown that the series terminates and there exist two classes of solutions in terms of elementary functions. These solutions contain the models found previously in the limit of vanishing charge. Solutions found are directly relating the spheroidal parameter and electric field intensity. Masses obtained are consistent with the previously reported experimental and theoretical studies describing strange stars. A physical analysis indicates that these models may be used to describe a charged sphere.
Charged Ising Model of Neutron Star Matter
Hasnaoui, K H O
2012-01-01
Background: The inner crust of a neutron star is believed to consist of Coulomb-frustrated complex structures known as "nuclear pasta" that display interesting and unique low-energy dynamics. Purpose: To elucidate the structure and composition of the neutron-star crust as a function of temperature, density, and proton fraction. Methods: A new lattice-gas model, the "Charged-Ising Model" (CIM), is introduced to simulate the behavior of neutron-star matter. Preliminary Monte Carlo simulations on 30^3 lattices are performed for a variety of temperatures, densities, and proton fractions. Results: Results are obtained for the heat capacity, pair-correlation function, and static structure factor for a variety of conditions appropriate to the inner stellar crust. Conclusions: Although relatively simple, the CIM captures the essence of Coulomb frustration that is required to simulate the subtle dynamics of the inner stellar crust. Moreover, the computationally demanding long-range Coulomb interactions have been pre-c...
Theory and applications of fluctuating-charge models
Chen, Jiahao
2010-01-01
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are minimally parameterized, with parameters corresponding to the chemically important concepts of electronegativities and chemical hardness. However, they are known to overestimate charge transfer for widely separated atoms, leading to qualitative errors in the predicted charge distribution and exaggerated electrostatic properties. We present the charge transfer with polarization current equilibration (QTPIE) model, which solves this problem by introducing distance-dependent electronegativities. A graph-theoretic analysis of the topology of charge transfer allows us to relate the fundamental quantities of charge transfer back to the more familiar variables that represent atomic partial charges. This allows us to formulate a unified theoretical framework for fluctuating-charge mo...
On the Preon Model with Preonic Charge
Senju, H.
1987-05-01
It is proposed to identify ghe recently introduced preonic charge as the source of the binding force with the magnetic charge. This identification leads to the necessary relation of composite quarks and leptons among preonic charges. The reason why the charge of quark is a third of e is under stood. The color number 3 and the preon number 3 in lepton and quark are correlated.
Non-polarizable force field of water based on the dielectric constant: TIP4P/ε.
Fuentes-Azcatl, Raúl; Alejandre, José
2014-02-06
The static dielectric constant at room temperature and the temperature of maximum density are used as target properties to develop, by molecular dynamics simulations, the TIP4P/ε force field of water. The TIP4P parameters are used as a starting point. The key step, to determine simultaneously both properties, is to perform simulations at 240 K where a molecular dipole moment of minimum density is found. The minimum is shifted to larger values of μ as the distance between the oxygen atom and site M, lOM, decreases. First, the parameters that define the dipole moment are adjusted to reproduce the experimental dielectric constant and then the Lennard-Jones parameters are varied to match the temperature of maximum density. The minimum on density at 240 K allows understanding why reported TIP4P models fail to reproduce the temperature of maximum density, the dielectric constant, or both properties. The new model reproduces some of the thermodynamic and transport anomalies of water. Additionally, the dielectric constant, thermodynamics, and dynamical and structural properties at different temperatures and pressures are in excellent agreement with experimental data. The computational cost of the new model is the same as that of the TIP4P.
Analytical Charge Voltage Model in MOS Inversion Layer Based on Space Charge Capacitance
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The concept of Space Charge Capacitance (SCC) is proposed and used to make a novel analytical charge model of quantized inversion layer in MOS structures. Based on SCC,continuous expressions of surface potential and inversion layer carrier density are derived.Quantum mechanical effects on both inversion layer carrier density and surface potential are extensively included. The accuracy of the model is verified by the numerical solution to Schrodinger and Poisson equation and the model is demonstrated,too.
Thirring Model with Non-conserved Chiral Charge
Cabra, D C; Naón, C M
1994-01-01
We study the Abelian Thirring Model when the fermionic fields have non-conserved chiral charge: $\\Delta {\\cal Q}_5 =N$. One of the main features we find for this model is the dependence of the Virasoro central charge on both the Thirring coupling constant and $N$. We show how to evaluate correlation functions and in particular we compute the conformal dimensions for fermions and fermionic bilinears, which depend on the fermionic chiral charge. Finally we build primary fields with arbitrary conformal weight.
Modelling of an advanced charging system for electric vehicles
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
Unruh model for the Einstein-Rosen charge: Squealing Wormholes?
Nandi, K K
2004-01-01
We present two kinds of acoustic models for the massless electric charge conceived by Einstein and Rosen in the form of a bridge (wormhole throat). It is found that the first kind of modelling requires a thin layer of exotic matter at the bridge. We also derive an acoustic equation that exclusively characterizes the model. Using a second kind of model, it is demonstrated that the Einstein-Rosen charge has a sonic Hawking-Unruh temperature proportional to +-1/$beta$, where $beta$ is the size of the charge. This suggests that (squealing!) wormholes can also be formally accommodated into Unruh's fluid model.
Symmetrization of mathematical model of charge transport in semiconductors
Directory of Open Access Journals (Sweden)
Alexander M. Blokhin
2002-11-01
Full Text Available A mathematical model of charge transport in semiconductors is considered. The model is a quasilinear system of differential equations. A problem of finding an additional entropy conservation law and system symmetrization are solved.
The R.E.D. Tools: Advances in RESP and ESP charge derivation and force field library building
Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr
2010-01-01
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, http://q4md-forcefieldtools.org/RED/) 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. PMID:20574571
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr
2010-07-28
Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, ) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed.
Circuit Modeling of a MEMS Varactor Including Dielectric Charging Dynamics
Giounanlis, P.; Andrade-Miceli, D.; Gorreta, S.; Pons-Nin, J.; Dominguez-Pumar, M.; Blokhina, E.
2016-10-01
Electrical models for MEMS varactors including the effect of dielectric charging dynamics are not available in commercial circuit simulators. In this paper a circuit model using lumped ideal elements available in the Cadence libraries and a basic Verilog-A model, has been implemented. The model has been used to simulate the dielectric charging in function of time and its effects over the MEMS capacitance value.
The charged particle accelerators subsystems modeling
Averyanov, G. P.; Kobylyatskiy, A. V.
2017-01-01
Presented web-based resource for information support the engineering, science and education in Electrophysics, containing web-based tools for simulation subsystems charged particle accelerators. Formulated the development motivation of Web-Environment for Virtual Electrophysical Laboratories. Analyzes the trends of designs the dynamic web-environments for supporting of scientific research and E-learning, within the framework of Open Education concept.
Modelling IHE Main Charge Initiation Trains based on HMX and TATB based Booster Charges
Drake, Rodney; Maisey, Matthew
2015-06-01
There is always a requirement to reduce the size of initiation trains. However, as the size is reduced the performance characteristics may be compromised. To enable compact and robust initiation trains to be designed requires a detailed science-based understanding of the processes (for example, growth to detonation) which determine the performance characteristics. A numerical modelling study has been performed to understand the designs of initiation trains comprising flyer plate detonator, booster charge and an IHE main charge. The effect of the flyer plate diameter on the distance required to establish uniformly diverging detonation waves in HMX and TATB based booster charges has been studied. Numerical simulations have also examined the effect of the relative sizes of the booster and IHE main charge on the distance required for a stable detonation front to be established in the main charge for both HMX and TATB based booster charges. The implications of the numerical simulations are discussed in terms of the design of initiation trains for IHE main charge systems.
What is the "best" atomic charge model to describe through-space charge-transfer excitations?
Jacquemin, Denis; Le Bahers, Tangui; Adamo, Carlo; Ciofini, Ilaria
2012-04-28
We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld, Bader, Natural, Merz-Kollman and ChelpG) for investigating the through-space charge-transfer in push-pull organic compounds with Time-Dependent Density Functional Theory approaches. The results of these models are compared to benchmark values obtained by determining the difference of total densities between the ground and excited states. Both model push-pull oligomers and two classes of "real-life" organic dyes (indoline and diketopyrrolopyrrole) used as sensitisers in solar cell applications have been considered. Though the difference of dipole moments between the ground and excited states is reproduced by most approaches, no atomic charge model is fully satisfactory for reproducing the distance and amount of charge transferred that are provided by the density picture. Overall, the partitioning schemes fitting the electrostatic potential (e.g. Merz-Kollman) stand as the most consistent compromises in the framework of simulating through-space charge-transfer, whereas the other models tend to yield qualitatively inconsistent values.
Leptonic Charged Higgs Decays in the Zee Model
Sierra, D A; Restrepo, Diego
2006-01-01
We consider the version of the Zee model where both Higgs doublets couple to leptons. Within this framework we study charged Higgs decays. We focus on a model with minimal number of parameters consistent with experimental neutrino data. Using constraints from neutrino physics we (i) discuss the reconstruction of the parameter space of the model using the leptonic decay patterns of both of the two charged Higgses, $h_{1,2}^{+}\\to \\ell_{j}^{+}\
Fuel Burning Rate Model for Stratified Charge Engine
Institute of Scientific and Technical Information of China (English)
SONG Jin'ou; JIANG Zejun; YAO Chunde; WANG Hongfu
2006-01-01
A zero-dimensional single-zone double-curve model is presented to predict fuel burning rate in stratified charge engines, and it is integrated with GT-Power to predict the overall performance of the stratified charge engines.The model consists of two exponential functions for calculating the fuel burning rate in different charge zones.The model factors are determined by a non-linear curve fitting technique, based on the experimental data obtained from 30 cases in middle and low loads.The results show good agreement between the measured and calculated cylinder pressures,and the deviation between calculated and measured cylinder pressures is less than 5%.The zerodimensional single-zone double-curve model is successful in the combustion modeling for stratified charge engines.
Electrochemical model based charge optimization for lithium-ion batteries
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.
Model Predictive Control-Based Fast Charging for Vehicular Batteries
Directory of Open Access Journals (Sweden)
Zhibin Song
2011-08-01
Full Text Available Battery fast charging is one of the most significant and difficult techniques affecting the commercialization of electric vehicles (EVs. In this paper, we propose a fast charge framework based on model predictive control, with the aim of simultaneously reducing the charge duration, which represents the out-of-service time of vehicles, and the increase in temperature, which represents safety and energy efficiency during the charge process. The RC model is employed to predict the future State of Charge (SOC. A single mode lumped-parameter thermal model and a neural network trained by real experimental data are also applied to predict the future temperature in simulations and experiments respectively. A genetic algorithm is then applied to find the best charge sequence under a specified fitness function, which consists of two objectives: minimizing the charging duration and minimizing the increase in temperature. Both simulation and experiment demonstrate that the Pareto front of the proposed method dominates that of the most popular constant current constant voltage (CCCV charge method.
Effective Charge on Polymer Colloids Obtained Using a Renormalization Model.
Quesada-Pérez; Callejas-Fernández; Hidalgo-Álvarez
1998-10-01
Static light scattering has been used to study the electrostatic interaction between colloidal particles. Experiments were carried out using a latex with a very small diameter, allowing structure determination at high particle concentration. The obtained effective charge characterizing this interaction is found to be smaller than the bare charge determined from titration. A renormalization model connecting both values has been used. The agreement between the renormalized charge and that obtained from scattering data seems to point out that this model operates well. Copyright 1998 Academic Press.
Computer simulation study of water using a fluctuating charge model
Indian Academy of Sciences (India)
M Krishnan; A Verma; S Balasubramanian
2001-10-01
Hydrogen bonding in small water clusters is studied through computer simulation methods using a sophisticated, empirical model of interaction developed by Rick et al (S W Rick, S J Stuart and B J Berne 1994 J. Chem. Phys. 101 6141) and others. The model allows for the charges on the interacting sites to fluctuate as a function of time, depending on their local environment. The charge flow is driven by the difference in the electronegativity of the atoms within the water molecule, thus effectively mimicking the effects of polarization of the charge density. The potential model is thus transferable across all phases of water. Using this model, we have obtained the minimum energy structures of water clusters up to a size of ten. The cluster structures agree well with experimental data. In addition, we are able to distinctly identify the hydrogens that form hydrogen bonds based on their charges alone, a feature that is not possible in simulations using fixed charge models. We have also studied the structure of liquid water at ambient conditions using this fluctuating charge model.
New charged shear-free relativistic models with heat flux
Nyonyi, Y; Govinder, K S
2014-01-01
We study shear-free spherically symmetric relativistic gravitating fluids with heat flow and electric charge. The solution to the Einstein-Maxwell system is governed by the generalised pressure isotropy condition which contains a contribution from the electric field. This condition is a highly nonlinear partial differential equation. We analyse this master equation using Lie's group theoretic approach. The Lie symmetry generators that leave the equation invariant are found. The first generator is independent of the electromagnetic field. The second generator depends critically on the form of the charge, which is determined explicitly in general. We provide exact solutions to the gravitational potentials using the symmetries admitted by the equation. Our new exact solutions contain earlier results without charge. We show that other charged solutions, related to the Lie symmetries, may be generated using the algorithm of Deng. This leads to new classes of charged Deng models which are generalisations of conform...
New charged shear-free relativistic models with heat flux
Nyonyi, Y.; Maharaj, S. D.; Govinder, K. S.
2013-11-01
We study shear-free spherically symmetric relativistic gravitating fluids with heat flow and electric charge. The solution to the Einstein-Maxwell system is governed by the generalised pressure isotropy condition which contains a contribution from the electric field. This condition is a highly nonlinear partial differential equation. We analyse this master equation using Lie's group theoretic approach. The Lie symmetry generators that leave the equation invariant are found. The first generator is independent of the electromagnetic field. The second generator depends critically on the form of the charge, which is determined explicitly in general. We provide exact solutions to the gravitational potentials using the symmetries admitted by the equation. Our new exact solutions contain earlier results without charge. We show that other charged solutions, related to the Lie symmetries, may be generated using the algorithm of Deng. This leads to new classes of charged Deng models which are generalisations of conformally flat metrics.
DETAILED MODELLING OF CHARGING BEHAVIOUR OF SMART SOLAR TANKS
DEFF Research Database (Denmark)
Fan, Jianhua; Andersen, Elsa; Furbo, Simon
2010-01-01
The charging behaviour of smart solar tanks for solar combisystems for one-family houses is investigated with detailed Computational Fluid Dynamics (CFD) modelling and Particle Image Velocimetry (PIV) measurements. The smart solar tank can be charged with a variable auxiliary volume fitted...... to the expected future energy demand. Therefore the heat loss from the tank is decreased and the thermal performance of the solar heating system is increased compared to a traditional system with a fixed auxiliary volume. The solar tank can be charged either by an electric heating element situated in the tank...... or by an electric heating element in a side-arm mounted on the side of the tank. Detailed CFD models of the smart tanks are built with different mesh densities in the tank and in the side-arm. The thermal conditions of the tank during charging are calculated with the CFD models. The fluid flow and temperature...
DETAILED MODELLING OF CHARGING BEHAVIOUR OF SMART SOLAR TANKS
DEFF Research Database (Denmark)
Fan, Jianhua; Andersen, Elsa; Furbo, Simon
The charging behaviour of smart solar tanks for solar combisystems for one-family houses is investigated with detailed Computational Fluid Dynamics (CFD) modelling and Particle Image Velocimetry (PIV) measurements. The smart solar tank can be charged with a variable auxiliary volume fitted...... to the expected future energy demand. Therefore the heat loss from the tank is decreased and the thermal performance of the solar heating system is increased compared to a traditional system with a fixed auxiliary volume. The solar tank can be charged either by an electric heating element situated in the tank...... or by an electric heating element in a side-arm mounted on the side of the tank. Detailed CFD models of the smart tanks are built with different mesh densities in the tank and in the side-arm. The thermal conditions of the tank during charging are calculated with the CFD models. The fluid flow and temperature...
Multiscale modelling of charge transport in organic electronic materials
Nelson, Jenny
2010-03-01
Charge transport in disordered organic semiconductors is controlled by a complex combination of phenomena that span a range of length and time scales. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. In this presentation we will show how a set of computational methods, namely molecular modelling methods to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport can be used to reproduce experimental charge mobilities with few or no fitting parameters. Using case studies, we will show how such simulations can explain the relative values of electron and hole mobility and the effects of grain size, side chains and polymer molecular weight on charge mobility. Although currently applied to material systems of relatively high symmetry or well defined structure, this approach can be developed to address more complex systems such as multicomponent solids and conjugated polymers.
Charging of mobile services by mobile payment reference model
Pousttchi, Key; Wiedemann, Dietmar Georg
2005-01-01
The purpose of the paper is to analyze mobile payments in the mobile commerce scenario. Therefore, we first classify the mobile payment in the mobile commerce scenario by explaining general offer models, charging concepts, and intermediaries. Second, we describe the mobile payment reference model, especially, the mobile payment reference organization model and different mobile payment standard types. Finally, we conclude our findings.
Simple model for fault-charged hydrothermal systems
Energy Technology Data Exchange (ETDEWEB)
Bodvarsson, G.S.; Miller, C.W.; Benson, S.M.
1981-06-01
A two-dimensional transient model of fault-charged hydrothermal systems has been developed. The model can be used to analyze temperature data from fault-charged hydrothermal systems, estimate the recharge rate from the fault, and determine how long the system has been under natural development. The model can also be used for theoretical studies of the development of fault-controlled hydrothermal systems. The model has been tentatively applied to the low-temperature hydrothermal system at Susanville, California. A resonable match was obtained with the observed temperature data, and a hot water recharge rate of 9 x 10{sup -6} m{sup 3}s/m was calculated.
A PEV Charging Service Model for Smart Grids
Directory of Open Access Journals (Sweden)
Mohammed Abdel-Hafez
2012-11-01
Full Text Available Plug-in Electric Vehicles (PEVs are envisioned to be more popular during the next decade as part of Smart Grid implementations. Charging multiple PEVs at the same time within a power distribution area constitutes a major challenge for energy service providers. This paper discusses a priority-based approach for charging PEVs in a Smart Grid environment. In this work, ideas from the communication network paradigm are being utilized and tailored toward achieving the desired objective of monitoring and controlling PEVs electric load in Smart Grid. A detailed example is given to show how uncontrolled penetration of PEVs can impact distribution transformer reliability. The paper introduces the concept of Charging Quality of Service (CQoS as a smart electric vehicle charging scheme and models it using a priority-controlled leaky bucket approach. The performance of such a model is investigated under the umbrella of a Smart Grid environment.
Extended Holstein polaron model for charge transfer in dry DNA
Institute of Scientific and Technical Information of China (English)
Liu Tao; Wang Yi; Wang Ke-Lin
2007-01-01
The variational method is applied to the study of charge transfer in dry DNA by using an extended Holstein small polaron model in two cases: the site-dependent finite-chain discrete case and the site-independent continuous one. The treatments in the two cases are proven to be consistent in theory and calculation. Discrete and continuous treatments of Holstein model both can yield a nonlinear equation to describe the charge migration in an actual long-range DNA chain.Our theoretical results of binding energy Eb, probability amplitude of charge carrier φ and the relation between energy and charge-lattice coupling strength are in accordance with the available experimental results and recent theoretical calculations.
Electrostatic Model Applied to ISS Charged Water Droplet Experiment
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.
Charging stations location model based on spatiotemporal electromobility use patterns
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.
Modeling and Analyzing Electric Vehicle Charging
DEFF Research Database (Denmark)
Andersen, Ove; Krogh, Benjamin Bjerre; Thomsen, Christian
2016-01-01
, such as wind turbines. To both enable a smart grid and the use of renewable energy, it is essential to know when and where an EV is plugged into the power grid and what battery capacity is available. In this paper, we present a generic spatio-temporal data-warehouse model for storing detailed information...
Solid charged-core model of ball lightning
Directory of Open Access Journals (Sweden)
D. B. Muldrew
2010-01-01
Full Text Available 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.
Modeling, hybridization, and optimal charging of electrical energy storage systems
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
Modeling of the charge acceptance of lead-acid batteries
Thele, M.; Schiffer, J.; Karden, E.; Surewaard, E.; Sauer, D. U.
This paper presents a model for flooded and VRLA batteries that is parameterized by impedance spectroscopy and includes the overcharging effects to allow charge-acceptance simulations (e.g. for regenerative-braking drive-cycle profiles). The full dynamic behavior and the short-term charge/discharge history is taken into account. This is achieved by a detailed modeling of the sulfate crystal growth and modeling of the internal gas recombination cycle. The model is applicable in the full realistic temperature and current range of automotive applications. For model validation, several load profiles (covering the dynamics and the current range appearing in electrically assisted or hybrid cars) are examined and the charge-acceptance limiting effects are elaborately discussed. The validation measurements have been performed for different types of lead-acid batteries (flooded and VRLA). The model is therefore an important tool for the development of automotive power nets, but it also allows to analyze different charging strategies and energy gains which can be achieved during regenerative-braking.
Thermodynamic model for bouncing charged particles inside a capacitor
Rezaeizadeh, Amin; Mameghani, Pooya
2013-08-01
We introduce an equation of state for a conducting particle inside a charged parallel-plate capacitor and show that it is similar to the equation of state for an ideal gas undergoing an adiabatic process. We describe a simple experiment that shows reasonable agreement with the theoretical model.
Exact solutions to model surface and volume charge distributions
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.
Modeling the work piece charging during e-beam lithography
Alles, Benjamin; Cotte, Eric; Simeon, Bernd; Wandel, Timo
2008-03-01
Nowadays, high end photomasks are usually patterned with electron beam writers since they provide a superior resolution. However, placement accuracy is severely limited by the so-called charging effect: Each shot with the electron beam deposits charges inside the mask blank which deflect the electrons in the subsequent shots and therefore cause placement errors. In this paper, a model is proposed which allows to establish a prediction of the deflection of the beam and thus provide a method for improving pattern placement for photomasks.
A nonlinear feedback model for granular and surface charging
Shinbrot, Troy; Kozachkov, Leo; Siu, Theo
2015-03-01
Independent laboratories have experimentally demonstrated that identical materials brought into symmetric contact generate contact charges. Even the most basic features of this odd behavior remain to be explained. In this talk, we provide a simple, Ising-like, model that appears to account for many of the observed phenomena. We calculate the electric field acting on surface molecules in a lattice, and we show that if the molecules are polarizable, then infinitesimal random polarizations typically build exponentially rapidly in time. These polarizations self-assemble to produce surface patterns that come in two types, and we find that one of these types accounts for strong localized charging, while the other produces a weaker persistent surface charge pattern. We summarize predictions for both ideal surfaces and for defects in granular beds. This work was supported by NSF Grant DMR-1404792.
Model for Charge Transport in Ferroelectric Nanocomposite Film
Directory of Open Access Journals (Sweden)
Meng H. Lean
2015-01-01
Full Text Available This paper describes 3D particle-in-cell simulation of charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix and/or semicrystalline ferroelectric polymer with varying degrees of crystallinity. The classical electrical double layer model for a monopolar core is extended to represent the nanofiller/nanocrystallite 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 propagate via field-dependent Poole-Frenkel mobility. 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. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix and semicrystalline PVDF with varying degrees of crystallinity indicate that charge transport behavior depends on nanoparticle polarization with antiparallel orientation showing the highest conduction and therefore the lowest level of charge trapping in the interaction zone. Charge attachment to nanofillers and nanocrystallites increases with vol% loading or degree of crystallinity and saturates at 30–40 vol% for the set of simulation parameters.
Charge quantization in the CP(1) nonlinear σ-model
Energy Technology Data Exchange (ETDEWEB)
Hellerman, Simeon, E-mail: simeon.hellerman.1@gmail.com; Kehayias, John, E-mail: john.kehayias@ipmu.jp; Yanagida, Tsutomu T., E-mail: tsutomu.tyanagida@ipmu.jp
2014-01-20
We investigate the consistency conditions for matter fields coupled to the four-dimensional (N=1 supersymmetric) CP(1) nonlinear sigma model (the coset space SU(2){sub G}/U(1){sub H}). We find that consistency requires that the U(1){sub H} charge of the matter be quantized, in units of half of the U(1){sub H} charge of the Nambu–Goldstone (NG) boson, if the matter has a nonsingular kinetic term and the dynamics respect the full group SU(2){sub G}. We can then take the linearly realized group U(1){sub H} to comprise the weak hypercharge group U(1){sub Y} of the Standard Model. Thus we have charge quantization without a Grand Unified Theory (GUT), completely avoiding problems like proton decay, doublet–triplet splitting, and magnetic monopoles. We briefly investigate the phenomenological implications of this model-building framework. The NG boson is fractionally charged and completely stable. It can be naturally light, avoiding constraints while being a component of dark matter or having applications in nuclear physics. We also comment on the extension to other NLSMs on coset spaces, which will be explored more fully in a followup paper.
Charge Quantization in the CP(1) Nonlinear Sigma-Model
Hellerman, Simeon; Yanagida, Tsutomu T
2013-01-01
We investigate the consistency conditions for matter fields coupled to the four-dimensional (N = 1 supersymmetric) CP(1) nonlinear sigma model (the coset space SU(2)_G/U(1)_H). We find that consistency requires that the U(1)_H charge of the matter be quantized, in units of half of the U(1)_H charge of the Nambu-Goldstone (NG) boson, if the matter has a nonsingular kinetic term and the dynamics respect the full group SU(2)_G. We can then take the linearly realized group U(1)_H to comprise the weak hypercharge group U(1)_Y of the Standard Model. Thus we have charge quantization without a Grand Unified Theory (GUT), completely avoiding problems like proton decay, doublet-triplet splitting, and magnetic monopoles. We briefly investigate the phenomenological implications of this model-building framework. The NG boson is fractionally charged and completely stable. It can be naturally light, avoiding constraints while being a component of dark matter or having applications in nuclear physics. We also comment on the ...
Partial Model of Insulator/Insulator Contact Charging
Hogue, Michael; Calle, C. I.; Buhler, C. R.; Mucciolo, E. R.
2005-01-01
Two papers present a two-phase equilibrium model that partly explains insulator/ insulator contact charging. In this model, a vapor of ions within a gas is in equilibrium with a submonolayer of ions of the same species that have been adsorbed on the surface of an insulator. The surface is modeled as having localized states, each with a certain energy of adsorption for an ion. In an earlier version of the model described in the first paper, the ions do not interact with each other. Using the grand canonical ensemble, the chemical potentials of both vapor and absorbed phases are derived and equated to determine the vapor pressure. If a charge is assigned to the vapor particles (in particular, if single ionization is assumed), then the surface charge density associated with adsorbed ions can be calculated as a function of pressure. In a later version of the model presented in the second paper, the submodel of the vapor phase is extended to include electrostatic interactions between vapor ions and adsorbed ones as well as the screening effect, at a given distance from the surface, of ions closer to the surface. Theoretical values of this model closely match preliminary experimental data on the discharge of insulators as a function of pressure.
Charge transport model to predict intrinsic reliability for dielectric materials
Energy Technology Data Exchange (ETDEWEB)
Ogden, Sean P. [Howard P. Isermann Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); GLOBALFOUNDRIES, 400 Stonebreak Rd. Ext., Malta, New York 12020 (United States); Borja, Juan; Plawsky, Joel L., E-mail: plawsky@rpi.edu; Gill, William N. [Howard P. Isermann Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Lu, T.-M. [Department of Physics, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Yeap, Kong Boon [GLOBALFOUNDRIES, 400 Stonebreak Rd. Ext., Malta, New York 12020 (United States)
2015-09-28
Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.
Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates
Walton, Otis R.; Johnson, Scott M.
2010-01-01
The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging
A single-site multipole model for liquid water
Tran, Kelly N.; Tan, Ming-Liang; Ichiye, Toshiko
2016-07-01
Accurate and efficient empirical potential energy models that describe the atomistic interactions between water molecules in the liquid phase are essential for computer simulations of many problems in physics, chemistry, and biology, especially when long length or time scales are important. However, while models with non-polarizable partial charges at four or five sites in a water molecule give remarkably good values for certain properties, deficiencies have been noted in other properties and increasing the number of sites decreases computational efficiency. An alternate approach is to utilize a multipole expansion of the electrostatic potential due to the molecular charge distribution, which is exact outside the charge distribution in the limits of infinite distances or infinite orders of multipoles while partial charges are a qualitative representation of electron density as point charges. Here, a single-site multipole model of water is presented, which is as fast computationally as three-site models but is also more accurate than four- and five-site models. The dipole, quadrupole, and octupole moments are from quantum mechanical-molecular mechanical calculations so that they account for the average polarization in the liquid phase, and represent both the in-plane and out-of-plane electrostatic potentials of a water molecule in the liquid phase. This model gives accurate thermodynamic, dynamic, and dielectric properties at 298 K and 1 atm, as well as good temperature and pressure dependence of these properties.
A Unified Channel Charges Expression for Analytic MOSFET Modeling
Directory of Open Access Journals (Sweden)
Hugues Murray
2012-01-01
Full Text Available Based on a 1D Poissons equation resolution, we present an analytic model of inversion charges allowing calculation of the drain current and transconductance in the Metal Oxide Semiconductor Field Effect Transistor. The drain current and transconductance are described by analytical functions including mobility corrections and short channel effects (CLM, DIBL. The comparison with the Pao-Sah integral shows excellent accuracy of the model in all inversion modes from strong to weak inversion in submicronics MOSFET. All calculations are encoded with a simple C program and give instantaneous results that provide an efficient tool for microelectronics users.
Charge diffusion in the one-dimensional Hubbard model
Steinigeweg, R.; Jin, F.; De Raedt, H.; Michielsen, K.; Gemmer, J.
2017-08-01
We study the real-time and real-space dynamics of charge in the one-dimensional Hubbard model in the limit of high temperatures. To this end, we prepare pure initial states with sharply peaked density profiles and calculate the time evolution of these nonequilibrium states, by using numerical forward-propagation approaches to chains as long as 20 sites. For a class of typical states, we find excellent agreement with linear-response theory and unveil the existence of remarkably clean charge diffusion in the regime of strong particle-particle interactions. We additionally demonstrate that, in the half-filling sector, this diffusive behavior does not depend on certain details of our initial conditions, i.e., it occurs for five different realizations with random and nonrandom internal degrees of freedom, single and double occupation of the central site, and displacement of spin-up and spin-down particles.
Light charged Higgs boson scenario in 3-Higgs doublet models
Akeroyd, A G; Yagyu, Kei; Yildirim, Emine
2016-01-01
The constraints from the measurements of the $B\\to X_s\\gamma$ decay rate on the parameter space of 3-Higgs Doublet Models (3HDMs), where all the doublets have non-zero vacuum expectation values, are studied at the next-to-leading order in QCD. In order to naturally avoid the presence of flavour changing neutral currents at the tree level, we impose two softly-broken discrete $Z_2$ symmetries. This gives rise to five independent types of 3HDMs that differ in their Yukawa couplings. We show that in all these 3HDMs (including the case of type-II-like Yukawa interactions) both masses of the two charged Higgs bosons $m_{H_1^\\pm}$ and $m_{H_2^\\pm}$ can be smaller than the top mass $m_t$ while complying with the constraints from $B\\to X_s\\gamma$. As an interesting phenomenological consequence, the branching ratios of the charged Higgs bosons decay into the $cb$ final states can be as large as $80\\%$ when their masses are taken to be below $m_t$ in two of the five 3HDMs (named as Type-Y and Type-Z). This light charge...
Modeling Framework and Results to Inform Charging Infrastructure Investments
Energy Technology Data Exchange (ETDEWEB)
Melaina, Marc W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wood, Eric W [National Renewable Energy Laboratory (NREL), Golden, CO (United States)
2017-09-01
The plug-in electric vehicle (PEV) market is experiencing rapid growth with dozens of battery electric (BEV) and plug-in hybrid electric (PHEV) models already available and billions of dollars being invested by automotive manufacturers in the PEV space. Electric range is increasing thanks to larger and more advanced batteries and significant infrastructure investments are being made to enable higher power fast charging. Costs are falling and PEVs are becoming more competitive with conventional vehicles. Moreover, new technologies such as connectivity and automation hold the promise of enhancing the value proposition of PEVs. This presentation outlines a suite of projects funded by the U.S. Department of Energy's Vehicle Technology Office to conduct assessments of the economic value and charging infrastructure requirements of the evolving PEV market. Individual assessments include national evaluations of PEV economic value (assuming 73M PEVs on the road in 2035), national analysis of charging infrastructure requirements (with community and corridor level resolution), and case studies of PEV ownership in Columbus, OH and Massachusetts.
Study on Impact of Electric Vehicles Charging Models on Power Load
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.
Modeling of mesoscopic electrokinetic phenomena using charged dissipative particle dynamics
Deng, Mingge; Li, Zhen; Karniadakis, George
2015-11-01
In this work, we propose a charged dissipative particle dynamics (cDPD) model for investigation of mesoscopic electrokinetic phenomena. In particular, this particle-based method was designed to simulate micro- or nano- flows which governing by Poisson-Nernst-Planck (PNP) equation coupled with Navier-Stokes (NS) equation. For cDPD simulations of wall-bounded fluid systems, a methodology for imposing correct Dirichlet and Neumann boundary conditions for both PNP and NS equations is developed. To validate the present cDPD model and the corresponding boundary method, we perform cDPD simulations of electrostatic double layer (EDL) in the vicinity of a charged wall, and the results show good agreement with the mean-field theoretical solutions. The capacity density of a parallel plate capacitor in salt solution is also investigated with different salt concentration. Moreover, we utilize the proposed methodology to study the electroosmotic and electroosmotic/pressure-driven flow in a micro-channel. In the last, we simulate the dilute polyelectrolyte solution both in bulk and micro-channel, which show the flexibility and capability of this method in studying complex fluids. This work was sponsored by the Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4) supported by DOE.
Modelling of Charged anisotropic compact stars with EOS $\\rho=f(p)$
Maurya, S K
2016-01-01
Charged compact star models have been determined for anisotropic fluid distribution. We have solved the Einstein's- Maxwell field equations to construct the charged compact star models by using radial pressure, metric function $e^{\\lambda}$ and 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. adiabatic index, TOV equations and Herrera cracking concept). It is observed that the present charged anisotropic compact star is compatible with the star PSR 1937+21. However we also presented the EOS $\\rho=f(p)$ for present charged compact star model.
A Massless-Point-Charge Model for the Electron
Directory of Open Access Journals (Sweden)
Daywitt W. C.
2010-04-01
Full Text Available “It is rather remarkable that the modern concept of electrodynamics is not quite 100 years old and yet still does not rest firmly upon uniformly accepted theoretical foun- dations. Maxwell’s theory of the electromagnetic field is firmly ensconced in modern physics, to be sure, but the details of how charged particles are to be coupled to this field remain somewhat uncertain, despite the enormous advances in quantum electrody- namics over the past 45 years. Our theories remain mathematically ill-posed and mired in conceptual ambiguities which quantum mechanics has only moved to another arena rather than resolve. Fundamentally, we still do not understand just what is a charged particle” [1, p.367]. As a partial answer to the preceeding quote, this paper presents a new model for the electron that combines the seminal work of Puthoff [2] with the theory of the Planck vacuum (PV [3], the basic idea for the model following from [2] with the PV theory adding some important details.
A Massless-Point-Charge Model for the Electron
Directory of Open Access Journals (Sweden)
Daywitt W. C.
2010-04-01
Full Text Available "It is rather remarkable that the modern concept of electrodynamics is not quite 100 years old and yet still does not rest firmly upon uniformly accepted theoretical foundations. Maxwell's theory of the electromagnetic field is firmly ensconced in modern physics, to be sure, but the details of how charged particles are to be coupled to this field remain somewhat uncertain, despite the enormous advances in quantum electrodynamics over the past 45 years. Our theories remain mathematically ill-posed and mired in conceptual ambiguities which quantum mechanics has only moved to another arena rather than resolve. Fundamentally, we still do not understand just what is a charged particle" (Grandy W.T. Jr. Relativistic quantum mechanics of leptons and fields. Kluwer Academic Publishers, Dordrecht-London, 1991, p.367. As a partial answer to the preceeding quote, this paper presents a new model for the electron that combines the seminal work of Puthoff with the theory of the Planck vacuum (PV, the basic idea for the model following from Puthoff with the PV theory adding some important details.
Phenomenological Model of Charge Localization in the Layered Manganites
Gray, Kenneth E.; Badica, Elvira
2003-03-01
The connection of magnetic order with charge delocalization in manganites has received considerable interest recently, and the need to go beyond double exchange (DE) to explain the localized state above TC was first introduced by Millis, et al [Phys. Rev. Lett. 74, 5144 (1995)]. In this spirit, we propose a simple model that can explain the various ground states for layered manganites, La_2-2xSr_1+2xMn_2O_7, in terms of the relative energy gain due to DE compared to a phenomenological localization parameter. This model includes antiferromagnetic (AF) superexchange and thus can also be used for layered manganites exhibiting A-type AF order within the bilayer that we find to be either conducting (x=0.54) or insulating (x=0.48). In a magnetic field, the latter case shows a first order metal-insulator transition that is a signature of a crossover of these energies of the localized and delocalized states. Experimentally, localized states seem to be most strongly favored for x 0.50 although the low-temperature state is not always the CE state and quasi-bi-strip charge order has been observed for x=0.48 by Kubota, et al [J. Phys. Soc. Japan, 69, 1986 (2000)].
Modeling energy and charge transports in pi-conjugated systems
Shin, Yongwoo
Carbon based pi-conjugated materials, such as conducting polymers, fullerene, carbon nanotubes, graphene, and conjugated dendrimers have attracted wide scientific attentions in the past three decades. This work presents the first unified model Hamiltonian that can accurately capture the low-energy excitations among all these pi-conjugated systems, even with the presence of defects and heterogeneous sites. Two transferable physical parameters are incorporated into the Su-Schrieffer-Heeger Hamiltonian to model conducting polymers beyond polyacetylene: the parameter gamma scales the electronphonon coupling strength in aromatic rings and the other parameter epsilon specifies the heterogeneous core charges. This generic Hamiltonian predicts the fundamental band gaps of polythiophene, polypyrrole, polyfuran, poly-(p-phenylene), poly-(p-phenylene vinylene), polyacenes, fullerene, carbon nanotubes, graphene, and graphene nanoribbons with an accuracy exceeding time-dependent density functional theory. Its computational costs for moderate-length polymer chains are more than eight orders of magnitude lower than first-principles approaches. The charge and energy transports along -conjugated backbones can be modeled on the adiabatic potential energy surface. The adiabatic minimum-energy path of a self-trapped topological soliton is computed for trans-polyacetylene. The frequently cited activation barrier via a ridge shift of the hyper-tangent order parameter overestimates its true value by 14 orders of magnitude. Self-trapped solitons migrate along the Goldstone mode direction with continuously adjusted amplitudes so that a small-width soliton expands and a large-width soliton shrinks when they move uphill. A soliton with the critical width may migrate without any amplitude modifications. In an open chain as solitons move from the chain center toward a chain edge, the minimum-energy path first follows a tilted washboard. Such a generic constrained Goldstone mode relaxation
Charge Migration in DNA: A Double Stranded Model
Institute of Scientific and Technical Information of China (English)
BAO, Han; LU, Jing; FAN, Kang-Nian
2006-01-01
In particular, charge migration phenomena in DNA have attracted much interest because of relevance to the generation of damage and mutations which play important roles in most of life processes. In this paper a theory method was presented in which the DNA chain was treated as a double-stranded system, and the charge migration in DNA based on the donor-bridge-acceptor system was investigated by this model. After having obtained the Hamiltonian, the effects of the surrounding were explained and calculated. The double-strand calculation could lead to good exponential decay curves and this time two different falloff parameters were found respectively before and after 3 or 4 AT base pair bridge lengths as prediction. Lately theoretical study showed this result by addition of more parameter, and sequence effect was then concentrated on. The difference of transfer integral caused the different decay rate of unlike sequences, but bridge length was still proved to be the main factor on the decay rates.
Modelling space-charge limited transport in discotic liquid crystals
Lever, L.; Bushby, R. J.; Kelsall, R. W.
2006-05-01
Using a self-consistent Monte Carlo/Poisson algorithm, we investigate space-charge limited conduction in discotic liquid crystal time of flight (TOF) experiments. The charge transport mechanism is via a semi-delocalised banding process, and two mechanisms of photo-generation of charge carriers are considered: excitons generated by the laser pulse, which quench at the anode, and processes, such as the Onsager mechanism, that lead to direct generation of free electron/hole pairs within the bulk. The nature of the space-charge limited TOF transient is investigated as a function of quantum yield of charge carriers and as a function of applied potential.
Charged Lepton Flavor-violating Transitions in Color Octet Model
Li, Bin; Ma, Xiao-Dong
2016-01-01
We study charged lepton flavor-violating (LFV) transitions in the color octet model that generates neutrino mass and lepton mixing at one loop. By taking into account neutrino oscillation data and assuming octet particles of TeV scale mass, we examine the feasibility to detect these transitions in current and future experiments. We find that for general values of parameters the branching ratios for LFV decays of the Higgs and $Z$ bosons are far below current and even future experimental bounds. For LFV transitions of the muon, the present bounds can be satisfied generally, while future sensitivities could distinguish between the singlet and triplet color-octet fermions. The triplet case could be ruled out by future $\\mu-e$ conversion in nuclei, and for the singlet case the conversion and the decays $\\mu\\to 3e,~e\\gamma$ play complementary roles in excluding relatively low mass regions of the octet particles.
Charged lepton flavor-violating transitions in color octet model
Energy Technology Data Exchange (ETDEWEB)
Li, Bin; Ma, Xiao-Dong [Nankai University, School of Physics, Tianjin (China); Liao, Yi [Nankai University, School of Physics, Tianjin (China); Chinese Academy of Sciences, CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Beijing (China); Peking University, Center for High Energy Physics, Beijing (China)
2016-11-15
We study charged lepton flavor-violating (LFV) transitions in the color octet model that generates neutrino mass and lepton mixing at one loop. By taking into account neutrino oscillation data and assuming octet particles of TeV scale mass, we examine the feasibility to detect these transitions in current and future experiments. We find that for general values of parameters the branching ratios for LFV decays of the Higgs and Z bosons are far below current and even future experimental bounds. For LFV transitions of the muon, the present bounds can be satisfied generally, while future sensitivities could distinguish between the singlet and triplet color-octet fermions. The triplet case could be ruled out by future μ - e conversion in nuclei, and for the singlet case the conversion and the decays μ → 3e, eγ play complementary roles in excluding relatively low-mass regions of the octet particles. (orig.)
Numerical determination of the CFT central charge in the site-diluted Ising model
Belov, P A; Sorokin, A O
2016-01-01
We propose a new numerical method to determine the central charge of the conformal field theory models corresponding to the 2D lattice models. In this method, the free energy of the lattice model on the torus is calculated by the Wang-Landau algorithm and then the central charge is obtained from a free energy scaling with respect to the torus radii. The method is applied for determination of the central charge in the site-diluted Ising model.
Probabilistic modeling of nodal electric vehicle load due to fast charging stations
DEFF Research Database (Denmark)
Tang, Difei; Wang, Peng; Wu, Qiuwei
2016-01-01
station into consideration. Fuzzy logic inference system is applied to simulate the charging decision of EV drivers at fast charging station. Due to increasing EV loads in power system, the potential traffic congestion in fast charging stations is modeled and evaluated by queuing theory with spatial...
Development of a Charge Adjustment Model for Cardiac Catheterization
Brennan, Andrew; Gauvreau, Kimberlee; Connor, Jean; O’Connell, Cheryl; David, Sthuthi; Almodovar, Melvin; DiNardo, James; Banka, Puja; Mayer, John E.; Marshall, Audrey C.; Bergersen, Lisa
2014-01-01
A methodology that would allow for comparison of charges across institutions has not been developed for catheterization in congenital heart disease. A single institution catheterization database with prospectively collected case characteristics was linked to hospital charges related and limited to an episode of care in the catheterization laboratory for fiscal years 2008–2010. Catheterization charge categories (CCC) were developed to group types of catheterization procedures using a combinati...
Atomic charges for modeling metal–organic frameworks: Why and how
Energy Technology Data Exchange (ETDEWEB)
Hamad, Said, E-mail: said@upo.es; Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel
2015-03-15
Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.
Polaron assisted charge transfer in model biological systems
Li, Guangqi; Movaghar, Bijan
2016-11-01
We use a tight binding Hamiltonian to simulate the electron transfer from an initial charge-separating exciton to a final target state through a two-arm transfer model. The structure is copied from the model frequently used to describe electron harvesting in photosynthesis (photosystems I). We use this network to provide proof of principle for dynamics, in quantum system/bath networks, especially those involving interference pathways, and use these results to make predictions on artificially realizable systems. Each site is coupled to the phonon bath via several electron-phonon couplings. The assumed large energy gaps and weak tunneling integrals linking the last 3 sites give rise to"Stark Wannier like" quantum localization; electron transfer to the target cluster becomes impossible without bath coupling. As a result of the electron-phonon coupling, local electronic energies relax when the site is occupied, and transient polaronic states are formed as photo-generated electrons traverse the system. For a symmetric constructively interfering two pathway network, the population is shared equally between two sets of equivalent sites and therefore the polaron energy shift is smaller. The smaller energy shift however makes the tunnel transfer to the last site slower or blocks it altogether. Slight disorder (or thermal noise) can break the symmetry, permitting essentially a "one path", and correspondingly more efficient transfer.
Modeling Transport in Ultrathin Si Nanowires: Charged versus Neutral Impurities
DEFF Research Database (Denmark)
Rurali, Riccardo; Markussen, Troels; Suné, Jordi;
2008-01-01
of this effect are obtained by computing the electronic transmission through wires with either charged or neutral P and B dopants. The dopant potential is obtained from density functional theory (DFT) calculations. Contrary to the neutral case, the transmission through charged dopants cannot be converged within...
Institute of Scientific and Technical Information of China (English)
胡继敏; 金家善; 严志腾
2013-01-01
The thermodynamic charge performance of a variable-mass thermodynamic system was investigated by the simulation modeling and experimental analysis. Three sets of experiments were conducted for various charge time and charge steam flow under three different control strategies of charge valve. Characteristic performance parameters from the average sub-cooled degree and the charging energy coefficient point of views were also defined to evaluate and predict the charge performance of system combined with the simulation model and experimental data. The results show that the average steam flow reflects the average sub-cooled degree qualitatively, while the charging energy coefficients of 74.6%, 69.9% and 100% relate to the end value of the average sub-cooled degree at 2.1, 2.9 and 0 respectively for the three sets of experiments. The mean and maximum deviations of the results predicted from those by experimental data are smaller than 6.8% and 10.8%, respectively. In conclusion, the decrease of average steam flow can effectively increase the charging energy coefficient in the same charge time condition and therefore improve the thermodynamic charge performance of system. While the increase of the charging energy coefficient by extending the charge time needs the consideration of the operating frequency for steam users.
Zhang, Yanzhen; Liu, Yonghong; Wang, Xiaolong; Shen, Yang; Ji, Renjie; Cai, Baoping
2013-02-01
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.
A PEV Charging Service Model for Smart Grids
Mohammed Abdel-Hafez; Ahmed Gaouda; Liren Zhang; Khaled Shuaib
2012-01-01
Plug-in Electric Vehicles (PEVs) are envisioned to be more popular during the next decade as part of Smart Grid implementations. Charging multiple PEVs at the same time within a power distribution area constitutes a major challenge for energy service providers. This paper discusses a priority-based approach for charging PEVs in a Smart Grid environment. In this work, ideas from the communication network paradigm are being utilized and tailored toward achieving the desired objective of monitor...
Modelling die filling with charged particles using DEM/CFD
Institute of Scientific and Technical Information of China (English)
Emmanuel Nkem Nwose; Chunlei Pei; Chuan-Yu Wu
2012-01-01
The effects of electrostatic charge on powder flow behaviour during die filling in a vacuum and in air were analysed using a coupled discrete element method and computational fluid dynamics (DEM/CFD) code,in which long range electrostatic interactions were implemented.The present 2D simulations revealed that both electrostatic charge and the presence of air can affect the powder flow behaviour during die filling.It was found that the electrostatic charge inhibited the flow of powders into the die and induced a loose packing structure.At the same filling speed,increasing the electrostatic charge led to a decrease in the fill ratio which quantifies the volumetric occupancy of powder in the die.In addition,increasing the shoe speed caused a further decrease in the fill ratio,which was characterised using the concept of critical filling speed.When the electrostatic charge was low,the air/particle interaction was strong so that a lower critical filling speed was obtained for die filling in air than in a vacuum.With high electrostatic charge,the electrostatic interactions became dominant.Consequently,similar fill ratio and critical filling speed were obtained for die filling in air and in a vacuum.
Poisson-Boltzmann model of electrolytes containing uniformly charged spherical nanoparticles.
Bohinc, Klemen; Volpe Bossa, Guilherme; Gavryushov, Sergei; May, Sylvio
2016-12-21
Like-charged macromolecules typically repel each other in aqueous solutions that contain small mobile ions. The interaction tends to turn attractive if mobile ions with spatially extended charge distributions are added. Such systems can be modeled within the mean-field Poisson-Boltzmann formalism by explicitly accounting for charge-charge correlations within the spatially extended ions. We consider an aqueous solution that contains a mixture of spherical nanoparticles with uniform surface charge density and small mobile salt ions, sandwiched between two like-charged planar surfaces. We perform the minimization of an appropriate free energy functional, which leads to a non-linear integral-differential equation for the electrostatic potential that we solve numerically and compare with predictions from Monte Carlo simulations. Nanoparticles with uniform surface charge density are contrasted with nanoparticles that have all their charges relocated at the center. Our mean-field model predicts that only the former (especially when large and highly charged particles) but not the latter are able to mediate attractive interactions between like-charged planar surfaces. We also demonstrate that at high salt concentration attractive interactions between like-charged planar surfaces turn into repulsion.
Li, Guochang; Chen, George; Li, Shengtao
2016-08-01
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 loading 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.
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
Directory of Open Access Journals (Sweden)
Belyakov A. V.
2010-10-01
Full Text Available This study suggests a mechanical interpretation of Wheeler's model of the charge. According to the suggested interpretation, the oppositely charged particles are connected through the vortical lines of the current thus create a close contour "input-output" whose parameters determine the properties of the charge and spin. Depending on the energetic state of the system, the contour can be structurized into the units of the second and third order (photons. It is found that, in the framework of this interpretation, the charge is equivalent to the momentum. The numerical value of the unit charge has also been calculated proceeding from this basis. A system of the relations, connecting the charge to the constants of radiation (the Boltzmann, Wien, and Stefan-Boltzmann constants, and the fine structure constant has been obtained: this give a possibility for calculating all these constants through the unit charge.
Directory of Open Access Journals (Sweden)
Belyakov A. V.
2010-10-01
Full Text Available This study suggests a mechanical interpretation of Wheller’s model of the charge. Ac- cording to the suggested interpretation, the oppositely charged particles are connected through the vortical lines of the current thus create a close contour “input-output” whose parameters determine the properties of the charge and spin. Depending on the energetic state of the system, the contour can be structurized into the units of the second and thirs order (photons. It is found that, in the framework of this interpretation, the charge is equivalent to the momentum. The numerical value of the unit charge has also been cal- culated proceeding from this basis. A system of the relations, connecting the charge to the constants of radiation (the Boltzmann, Wien, and Stefan-Boltzmann constants, and the fine structure constant has been obtained: this give a possibility for calculating all these constants through the unit charge.
How to model the interaction of charged Janus particles
Hieronimus, Reint; Raschke, Simon; Heuer, Andreas
2016-08-01
We analyze the interaction of charged Janus particles including screening effects. The explicit interaction is mapped via a least square method on a variable number n of systematically generated tensors that reflect the angular dependence of the potential. For n = 2 we show that the interaction is equivalent to a model previously described by Erdmann, Kröger, and Hess (EKH). Interestingly, this mapping is for n = 2 not able to capture the subtleties of the interaction for small screening lengths. Rather, a larger number of tensors has to be used. We find that the characteristics of the Janus type interaction plays an important role for the aggregation behavior. We obtained cluster structures up to the size of 13 particles for n = 2 and 36 and screening lengths κ-1 = 0.1 and 1.0 via Monte Carlo simulations. The influence of the screening length is analyzed and the structures are compared to results for an electrostatic-type potential and for the multipole-expanded Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. We find that a dipole-like potential (EKH or dipole DLVO approximation) is not able to sufficiently reproduce the anisotropy effects of the potential. Instead, a higher order expansion has to be used to obtain cluster structures that are compatible with experimental observations. The resulting minimum-energy clusters are compared to those of sticky hard sphere systems. Janus particles with a short-range screened interaction resemble sticky hard sphere clusters for all considered particle numbers, whereas for long-range screening even very small clusters are structurally different.
A Symplectic Multi-Particle Tracking Model for Self-Consistent Space-Charge Simulation
Qiang, Ji
2016-01-01
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 multi-particle 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.
Lithium-ion battery aging mechanisms and life model under different charging stresses
Gao, Yang; Jiang, Jiuchun; Zhang, Caiping; Zhang, Weige; Ma, Zeyu; Jiang, Yan
2017-07-01
The charging time-consuming and lifespan of lithium-ion batteries have always been the bottleneck for the tremendous application of electric vehicles. In this paper, cycle life tests are conducted to reveal the influence of different charging current rates and cut-off voltages on the aging mechanism of batteries. The long-term effects of charging current rates and cut-off voltages on capacity degradation and resistance increase are compared. The results show that there exists a critical charging current and a critical charging cut-off voltage. When the charging stress exceeds the critical value, battery degradation speed will be greatly accelerated. Furthermore, battery aging mechanisms at various charging currents and cut-off voltages are investigated using incremental capacity analysis. It is indicated that charging current and cut-off voltage should be reduced to retard battery degradation when the battery degrades to a certain extent. The time when the loss of electrode material accelerates is taken as the crisis to reduce charging current and the time when the loss of lithium inventory accelerates is taken as the crisis to reduce charging cut-off voltage. Moreover, an experiential model quantitatively describing the relationship between capacity degradation rate and charging stresses at different aging states is established.
Screening model for nanowire surface-charge sensors in liquid
DEFF Research Database (Denmark)
Sørensen, Martin Hedegård; Mortensen, Asger; Brandbyge, Mads
2007-01-01
The conductance change of nanowire field-effect transistors is considered a highly sensitive probe for surface charge. However, Debye screening of relevant physiological liquid environments challenge device performance due to competing screening from the ionic liquid and nanowire charge carriers......., and the length of the functionalization molecules. The analytical results are compared to finite-element calculations on a realistic geometry. ©2007 American Institute of Physics........ The authors discuss this effect within Thomas-Fermi and Debye-Hückel theory and derive analytical results for cylindrical wires which can be used to estimate the sensitivity of nanowire surface-charge sensors. They study the interplay between the nanowire radius, the Thomas-Fermi and Debye screening lengths...
A Simple Holographic Model of a Charged Lattice
Aprile, Francesco
2014-01-01
We use holography to compute the conductivity in an inhomogeneous charged scalar background. We work in the probe limit of the four-dimensional Einstein-Maxwell theory coupled to a charged scalar. The background has zero charge density and is constructed by turning on a scalar source deformation with a striped profile. We solve for fluctuations by making use of a Fourier series expansion. This approach turns out to be useful for understanding which couplings become important in our inhomogeneous background. At zero temperature, the conductivity is computed analytically in a small amplitude expansion. At finite temperature, it is computed numerically by truncating the Fourier series to a relevant set of modes. In the real part of the conductivity along the direction of the stripe, we find a Drude-like peak and a delta function with a negative weight. These features are understood from the point of view of spectral weight transfer.
Charge-state-dependent energy loss of slow ions. II. Statistical atom model
Wilhelm, Richard A.; Möller, Wolfhard
2016-05-01
A model for charge-dependent energy loss of slow ions is developed based on the Thomas-Fermi statistical model of atoms. Using a modified electrostatic potential which takes the ionic charge into account, nuclear and electronic energy transfers are calculated, the latter by an extension of the Firsov model. To evaluate the importance of multiple collisions even in nanometer-thick target materials we use the charge-state-dependent potentials in a Monte Carlo simulation in the binary collision approximation and compare the results to experiment. The Monte Carlo results reproduce the incident charge-state dependence of measured data well [see R. A. Wilhelm et al., Phys. Rev. A 93, 052708 (2016), 10.1103/PhysRevA.93.052708], even though the experimentally observed charge exchange dependence is not included in the model.
Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides
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.
Modeling Battery Behavior for Accurate State-of-Charge Indication
Pop, V.; Bergveld, H.J.; Veld, op het J.H.G.; Regtien, P.P.L.; Danilov, D.; Notten, P.H.L.
2006-01-01
Li-ion is the most commonly used battery chemistry in portable applications nowadays. Accurate state-of-charge (SOC) and remaining run-time indication for portable devices is important for the user's convenience and to prolong the lifetime of batteries. A new SOC indication system, combining the ele
Modelling Inductive Charging of Battery Electric Vehicles using an Agent-Based Approach
Directory of Open Access Journals (Sweden)
Zain Ul Abedin
2014-09-01
Full Text Available The introduction of battery electric vehicles (BEVs could help to reduce dependence on fossil fuels and emissions from transportation and as such increase energy security and foster sustainable use of energy resources. However a major barrier to the introduction of BEVs is their limited battery capacity and long charging durations. To address these issues of BEVs several solutions are proposed such as battery swapping and fast charging stations. However apart from these stationary modes of charging, recently a new mode of charging has been introduced which is called inductive charging. This allows charging of BEVs as they drive along roads without the need of plugs, using induction. But it is unclear, if and how such technology could be utilized best. In order to investigate the possible impact of the introduction of such inductive charging infrastructure, its potential and its optimal placement, a framework for simulating BEVs using a multi-agent transport simulation was used. This framework was extended by an inductive charging module and initial test runs were performed. In this paper we present the simulation results of these preliminary tests together with analysis which suggests that battery sizes of BEVs could be reduced even if inductive charging technology is implemented only at a small number of high traffic volume links. The paper also demonstrates that our model can effectively support policy and decision making for deploying inductive charging infrastructure.
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.
Charged Higgs mass bound from the b --> s$\\gamma$ process in the minimal supergravity model
Goto, T; Goto, Toru; Okada, Yasuhiro
1994-01-01
We study the constraint on the mass of the charged Higgs boson in the minimal supergravity model based on the recent measurement of the inclusive b\\rightarrow s\\gamma decay. It is shown that the lower bound for the charged Higgs mass crucially depends on the sign of the higgsino mass parameter (\\mu). For \\mu0 due to cancellations between charged Higgs and supersymmetric particle contributions. For 3\\lsim\\tan\\beta\\lsim5, a charged Higgs lighter than 180 GeV is excluded by this process irrespective of the sign of \\mu.
de Lint, W.B.S.; Benes, Nieck Edwin
2004-01-01
The charge-regulation concept is combined with the theory of irreversible processes to predict multi-component electrolyte transport in nanofiltration membranes. Charging of the membrane surface is described using a 1-pK site-binding model with a triple-layer electrostatic description. Mass
Lint, de W.B. Samuel; Benes, Nieck E.
2004-01-01
The charge-regulation concept is combined with the theory of irreversible processes to predict multi-component electrolyte transport in nanofiltration membranes. Charging of the membrane surface is described using a 1-pK site-binding model with a triple-layer electrostatic description. Mass transpor
Analytical estimation of effective charges at saturation in Poisson-Boltzmann cell models
Trizac, E; Bocquet, L
2003-01-01
We propose a simple approximation scheme for computing the effective charges of highly charged colloids (spherical or cylindrical with infinite length). Within non-linear Poisson-Boltzmann theory, we start from an expression for the effective charge in the infinite-dilution limit which is asymptotically valid for large salt concentrations; this result is then extended to finite colloidal concentration, approximating the salt partitioning effect which relates the salt content in the suspension to that of a dialysing reservoir. This leads to an analytical expression for the effective charge as a function of colloid volume fraction and salt concentration. These results compare favourably with the effective charges at saturation (i.e. in the limit of large bare charge) computed numerically following the standard prescription proposed by Alexander et al within the cell model.
Dynamics of Charged Particulate Systems Modeling, Theory and Computation
Zohdi, Tarek I
2012-01-01
The objective of this monograph is to provide a concise introduction to the dynamics of systems comprised of charged small-scale particles. Flowing, small-scale, particles ("particulates'') are ubiquitous in industrial processes and in the natural sciences. Applications include electrostatic copiers, inkjet printers, powder coating machines, etc., and a variety of manufacturing processes. Due to their small-scale size, external electromagnetic fields can be utilized to manipulate and control charged particulates in industrial processes in order to achieve results that are not possible by purely mechanical means alone. A unique feature of small-scale particulate flows is that they exhibit a strong sensitivity to interparticle near-field forces, leading to nonstandard particulate dynamics, agglomeration and cluster formation, which can strongly affect manufactured product quality. This monograph also provides an introduction to the mathematically-related topic of the dynamics of swarms of interacting objects, ...
Spacecraft Charging Modeling -- Nascap-2k 2014 Annual Report
2014-09-19
more accessible to users, and improve and maintain both the graphical and non -graphical interfaces to the code. The upgraded code is being used to...Geometry and Materials for First Test Case for Charging in LEO with Analytic Currents from a Convected Maxwellian Distribution...code capabilities more accessible to users, and improve and maintain both the graphical and non - graphical interfaces to the code. The upgraded code is
Directory of Open Access Journals (Sweden)
Giuliano Marchi
2015-10-01
Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.
Directory of Open Access Journals (Sweden)
Yongjun Ahn
Full Text Available 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
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
Modelling surface restructuring by slow highly charged ions
Wachter, G.; Tőkési, K.; Betz, G.; Lemell, C.; Burgdörfer, J.
2013-12-01
We theoretically investigate surface modifications on alkaline earth halides due to highly charged ion impact, focusing on recent experimental evidence for both etch pit and nano-hillock formation on CaF2 (A.S. El-Said et al., Phys. Rev. Lett. 109, (2012) 117602 [1]). We discuss mechanisms for converting the projectile potential and kinetic energies into thermal energy capable of changing the surface structure. A proof-of-principle classical molecular dynamics simulation suggests the existence of two thresholds which we associate with etch pit and nano-hillock formation in qualitative agreement with experiment.
Modelling surface restructuring by slow highly charged ions
Energy Technology Data Exchange (ETDEWEB)
Wachter, G., E-mail: georg.wachter@tuwien.ac.at [Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstraße 8-10, A-1040 Vienna (Austria); Tőkési, K. [Institute of Nuclear Research of the Hungarian Academy of Science (ATOMKI), H-4001 Debrecen, P.O. Box 51 (Hungary); Betz, G. [Institute for Applied Physics, Vienna University of Technology, Wiedner Hauptstraße 8-10, A-1040 Vienna (Austria); Lemell, C.; Burgdörfer, J. [Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstraße 8-10, A-1040 Vienna (Austria)
2013-12-15
We theoretically investigate surface modifications on alkaline earth halides due to highly charged ion impact, focusing on recent experimental evidence for both etch pit and nano-hillock formation on CaF{sub 2} (A.S. El-Said et al., Phys. Rev. Lett. 109, (2012) 117602 [1]). We discuss mechanisms for converting the projectile potential and kinetic energies into thermal energy capable of changing the surface structure. A proof-of-principle classical molecular dynamics simulation suggests the existence of two thresholds which we associate with etch pit and nano-hillock formation in qualitative agreement with experiment.
A unified charge-based model for SOI MOSFETs applicable from intrinsic to heavily doped channel
Institute of Scientific and Technical Information of China (English)
Zhang Jian; Han Yu; Chan Mansun; He Jin; Zhou Xing-Ye; Zhang Li-Ning; Ma Yu-Tao; Chen Qin; Zhang Xu-Kai; Yang Zhang; Wang Rui-Fei
2012-01-01
A unified charge-based model for fully depleted silicon-on-insulator (SOI) metal-oxide semiconductor field-effect transistors (MOSFETs) is presented.The proposed model is accurate and applicable from intrinsic to heavily doped channels with various structure parameters.The framework starts from the one-dimensional Poisson-Boltzmann equation,and based on the full depletion approximation,an accurate inversion charge density equation is obtained.With the inversion charge density solution,the unified drain current expression is derived,and a unified terminal charge and intrinsic capacitance model is also derived in the quasi-static case.The validity and accuracy of the presented analytic model is proved by numerical simulations.
Modelling the Effects of Parking Charge and Supply Policy Using System Dynamics Method
National Research Council Canada - National Science Library
Zhenyu Mei; Qifeng Lou; Wei Zhang; Lihui Zhang; Fei Shi
2017-01-01
.... This paper develops an evaluation model for parking policies using system dynamics. A quantitative study is conducted to examine the effects of parking charge and supply policy on traffic speed...
Antila, Hanne S; Salonen, Emppu
2015-04-15
The Thole induced point dipole model is combined with three different point charge fitting methods, Merz-Kollman (MK), charges from electrostatic potentials using a grid (CHELPG), and restrained electrostatic potential (RESP), and two multipole algorithms, distributed multipole analysis (DMA) and Gaussian multipole model (GMM), which can be used to describe the electrostatic potential (ESP) around molecules in molecular mechanics force fields. This is done to study how the different methods perform when intramolecular polarizability contributions are self-consistently removed from the fitting done in the force field parametrization. It is demonstrated that the polarizable versions of the partial charge models provide a good compromise between accuracy and computational efficiency in describing the ESP of small organic molecules undergoing conformational changes. For the point charge models, the inclusion of polarizability reduced the the average root mean square error of ESP over the test set by 4-10%.
An optimized charge penetration model for use with the AMOEBA force field.
Rackers, Joshua A; Wang, Qiantao; Liu, Chengwen; Piquemal, Jean-Philip; Ren, Pengyu; Ponder, Jay W
2016-12-21
The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distributions occurring when molecules get close to each other, known as charge penetration. In this work we present a simple, physically motivated model for including charge penetration in the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field. With a function derived from the charge distribution of a hydrogen-like atom and a limited number of parameters, our charge penetration model dramatically improves the description of electrostatics at short range. On a database of 101 biomolecular dimers, the charge penetration model brings the error in the electrostatic interaction energy relative to the ab initio SAPT electrostatic interaction energy from 13.4 kcal mol(-1) to 1.3 kcal mol(-1). The model is shown not only to be robust and transferable for the AMOEBA model, but also physically meaningful as it universally improves the description of the electrostatic potential around a given molecule.
Directory of Open Access Journals (Sweden)
Zhenpo Wang
2013-01-01
Full Text Available In order to adapt the matching and planning requirements of charging station in the electric vehicle (EV marketization application, with related layout theories of the gas stations, a location model of charging stations is established based on electricity consumption along the roads among cities. And a quantitative model of charging stations is presented based on the conversion of oil sales in a certain area. Both are combining the principle based on energy consuming equivalence substitution in process of replacing traditional vehicles with EVs. Defined data are adopted in the example analysis of two numerical case models and analyze the influence on charging station layout and quantity from the factors like the proportion of vehicle types and the EV energy consumption at the same time. The results show that the quantitative model of charging stations is reasonable and feasible. The number of EVs and the energy consumption of EVs bring more significant impact on the number of charging stations than that of vehicle type proportion, which provides a basis for decision making for charging stations construction layout in reality.
Model for charge/discharge-rate-dependent plastic flow in amorphous battery materials
Khosrownejad, S. M.; Curtin, W. A.
2016-09-01
Plastic flow is an important mechanism for relaxing stresses that develop due to swelling/shrinkage during charging/discharging of battery materials. Amorphous high-storage-capacity Li-Si has lower flow stresses than crystalline materials but there is evidence that the plastic flow stress depends on the conditions of charging and discharging, indicating important non-equilibrium aspects to the flow behavior. Here, a mechanistically-based constitutive model for rate-dependent plastic flow in amorphous materials, such as LixSi alloys, during charging and discharging is developed based on two physical concepts: (i) excess energy is stored in the material during electrochemical charging and discharging due to the inability of the amorphous material to fully relax during the charging/discharging process and (ii) this excess energy reduces the barriers for plastic flow processes and thus reduces the applied stresses necessary to cause plastic flow. The plastic flow stress is thus a competition between the time scales of charging/discharging and the time scales of glassy relaxation. The two concepts, as well as other aspects of the model, are validated using molecular simulations on a model Li-Si system. The model is applied to examine the plastic flow behavior of typical specimen geometries due to combined charging/discharging and stress history, and the results generally rationalize experimental observations.
Charged-current inclusive neutrino cross sections in the SuperScaling model
Energy Technology Data Exchange (ETDEWEB)
Ivanov, M. V., E-mail: martin.inrne@gmail.com [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria); Grupo de Física Nuclear, Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Madrid E-28040 (Spain); Megias, G. D.; Caballero, J. A. [Departamento de Física Atómica, Molecular y Nuclear, Universidad de Sevilla, 41080 Sevilla (Spain); González-Jiménez, R. [Department of Physics and Astronomy, Ghent University, Proeftuinstraat 86, B-9000 Gent (Belgium); Moreno, O.; Donnelly, T. W. [Center for Theoretical Physics, Laboratory for Nuclear Science and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Barbaro, M. B. [Dipartimento di Fisica, Università di Torino and INFN, Sezione di Torino, Via P. Giuria 1, 10125 Torino (Italy); Antonov, A. N. [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria); Moya de Guerra, E.; Udías, J. M. [Grupo de Física Nuclear, Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Madrid E-28040 (Spain)
2016-03-25
SuperScaling model (SuSA) predictions to neutrino-induced charged-current π{sup +} production in the Δ-resonance region are explored under MiniBooNE experimental conditions. The SuSA charged-current π{sup +} results are in good agreement with data on neutrino flux-averaged double-differential cross sections. The SuSA model for quasielastic scattering and its extension to the pion production region are used for predictions of charged-current inclusive neutrino-nucleus cross sections. Results are also compared with the T2K experimental data for inclusive scattering.
Doping driven metal-insulator transitions and charge orderings in the extended Hubbard model
Kapcia, K J; Capone, M; Amaricci, A
2016-01-01
We perform a thorough study of an extended Hubbard model featuring local and nearest-neighbor Coulomb repulsion. Using dynamical mean-field theory we investigated the zero temperature phase-diagram of this model as a function of the chemical doping. The interplay between local and non-local interaction drives a variety of phase-transitions connecting two distinct charge-ordered insulators, i.e., half-filled and quarter-filled, a charge-ordered metal and a Mott insulating phase. We characterize these transitions and the relative stability of the solutions and we show that the two interactions conspire to stabilize the quarter-filled charge ordered phase.
Bilevel linear programming model of charging for effluent based on price control
Institute of Scientific and Technical Information of China (English)
LI Yu-hua; LI Lei; HU Yun-quan; SHAO Hai-hong
2007-01-01
For the optimum price problem of charging for effluent, this paper analyzes the optimal Pigovian Tax and the serious information asymmetry problem existing in the application process of optimal Pigovian Tax,which is predominant in theory. Then the bilevel system optimizing decision-making theory is applied to give bilevel linear programming decision-making model of charging for effluent, in which the government (environmental protection agency) acts as the upper level decision-making unit and the polluting enterprises act as the lower level decision-making unit. To some extent, the model avoids the serious information asymmetry between the government and the polluting enterprises on charging for effluent.
Modelling and measurements of fibrinogen adsorption on positively charged microspheres
Directory of Open Access Journals (Sweden)
P. Zeliszewska
2016-02-01
Full Text Available Adsorption of fibrinogen on positively charged microspheres was theoretically and experimentally studied. The structure of monolayers and the maximum coverage were determined by applying the experimental measurements at pH = 3.5 and 9.7 for NaCl concentration in the range of 10^{-3} - 0.15 M. The maximum coverage of fibrinogen on latex particles was precisely determined by the AFM method. Unexpectedly, at pH = 3.5, where both fibrinogen molecule and the latex particles were positively charged, the maximum coverage varied between 0.9 mg m^{-2} and 1.1 mg m^{-2} for 10^{-2} and 0.15 M NaCl, respectively. On the other hand, at pH = 9.7, the maximum coverage of fibrinogen was larger, varying between 1.8 mg m^{-2} and 3.4 mg m^{-2} for 10^{-2} and 0.15 M NaCl, respectively. The experimental results were quantitatively interpreted by the numerical simulations.
Production of Charged Scalars from the Littlest Higgs Model Associated with Top Quark at LHC
Institute of Scientific and Technical Information of China (English)
LIU Wei-Na; LIU Yao-Bei; LI Ping; SHEN Jie-Fen; GOU Qing-Quan; CUI Xiao-Min; ZHAO Yan-Ping; REN Xiao-Yan
2008-01-01
The littlest Higgs (LH) model is the most economical one among various little Higgs models, which predicts the existence of the charged scalars φ±. In this paper, we study the production of the charged Higgs boson φ- with single top quark via the process gb → tφ- at the CERN Large Hadron Collider (LHC). The numerical results show that the production cross section is smaller than 0.2 pb in most of the parameters space, it is very difficult to observe the signatures of the charged scalars via the process pp → gb + X → tφ- + X at the LHC experiments. However, it can open a window to distinguish the top-pions in the TC2 model or charged Higgs in the MSSM from φ±.
Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation
Bag, Saientan; Maiti, Prabal K
2016-01-01
In this paper we present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt system (Dendritic phenyl azomethine with Triphenyl amine core and Dendritic Carbazole with Cyclic Phenylazomethine as core), which have recently been reported1 to increase the efficiency of Dye-Sensitized solar cells (DSSCs) by interface modification. Our mobility calculation, which is a combination of molecular dynamics simulation, first principles calculation and kinetic Monte Carlo simulation, leads to mobilities that are in quantitative agreement with available experimental data. We also show how the mobility depends on the dendrimer generation. Furthermore, we examine the variation of mobility with external electric field and external reorganization energy. Physical mechanisms behind observed electric field and generation dependencies of mobility are also explored.
Electrical charging effects on the sliding friction of a model nano-confined ionic liquid
Energy Technology Data Exchange (ETDEWEB)
Capozza, R.; Vanossi, A. [International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste (Italy); CNR-IOM Democritos National Simulation Center, Via Bonomea 265, 34136 Trieste (Italy); Benassi, A. [CNR-IOM Democritos National Simulation Center, Via Bonomea 265, 34136 Trieste (Italy); Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Tosatti, E. [International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste (Italy); CNR-IOM Democritos National Simulation Center, Via Bonomea 265, 34136 Trieste (Italy); International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste (Italy)
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 of 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.
Electrical charging effects on the sliding friction of a model nano-confined ionic liquid
Capozza, R.; Benassi, A.; Vanossi, A.; Tosatti, E.
2015-10-01
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 of 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.
Business Models for Solar Powered Charging Stations to Develop Infrastructure for Electric Vehicles
Directory of Open Access Journals (Sweden)
Jessica Robinson
2014-10-01
Full Text Available Electric power must become less dependent on fossil fuels and transportation must become more electric to decrease carbon emissions and mitigate climate change. Increasing availability and accessibility of charging stations is predicted to increase purchases of electric vehicles. In order to address the current inadequate charging infrastructure for electric vehicles, major entities must adopt business models for solar powered charging stations (SPCS. These SPCS should be located in parking lots to produce electricity for the grid and provide an integrated infrastructure for charging electric vehicles. Due to the lack of information related to SPCS business models, this manuscript designs several models for major entities including industry, the federal and state government, utilities, universities, and public parking. A literature review of the available relevant business models and case studies of constructed charging stations was completed to support the proposals. In addition, a survey of a university’s students, staff, and faculty was conducted to provide consumer research on people’s opinion of SPCS construction and preference of business model aspects. Results showed that 69% of respondents would be more willing to invest in an electric vehicle if there was sufficient charging station infrastructure at the university. Among many recommendations, the business models suggest installing level 1 charging for the majority of entities, and to match entities’ current pricing structures for station use. The manuscript discusses the impacts of fossil fuel use, and the benefits of electric car and SPCS use, accommodates for the present gap in available literature on SPCS business models, and provides current consumer data for SPCS and the models proposed.
Status of the Charged Higgs Boson in Two Higgs Doublet Models arXiv
Arbey, A.; Stal, O.; Stefaniak, T.
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(beta) - which increases to M_H+ > 650 GeV for tan(beta) < 1. We furthermore find that in certain scenario...
Charge state evolution in the solar wind. III. Model comparison with observations
Energy Technology Data Exchange (ETDEWEB)
Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B. [Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)
2014-08-01
We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.
Ab initio charge-carrier mobility model for amorphous molecular semiconductors
Massé, Andrea; Friederich, Pascal; Symalla, Franz; Liu, Feilong; Nitsche, Robert; Coehoorn, Reinder; Wenzel, Wolfgang; Bobbert, Peter A.
2016-05-01
Accurate charge-carrier mobility models of amorphous organic molecular semiconductors are essential to describe the electrical properties of devices based on these materials. The disordered nature of these semiconductors leads to percolative charge transport with a large characteristic length scale, posing a challenge to the development of such models from ab initio simulations. Here, we develop an ab initio mobility model using a four-step procedure. First, the amorphous morphology together with its energy disorder and intermolecular charge-transfer integrals are obtained from ab initio simulations in a small box. Next, the ab initio information is used to set up a stochastic model for the morphology and transfer integrals. This stochastic model is then employed to generate a large simulation box with modeled morphology and transfer integrals, which can fully capture the percolative charge transport. Finally, the charge-carrier mobility in this simulation box is calculated by solving a master equation, yielding a mobility function depending on temperature, carrier concentration, and electric field. We demonstrate the procedure for hole transport in two important molecular semiconductors, α -NPD and TCTA. In contrast to a previous study, we conclude that spatial correlations in the energy disorder are unimportant for α -NPD. We apply our mobility model to two types of hole-only α -NPD devices and find that the experimental temperature-dependent current density-voltage characteristics of all devices can be well described by only slightly decreasing the simulated energy disorder strength.
Charge-based MOSFET model based on the Hermite interpolation polynomial
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.
Aligia, A A; Anfossi, A; Arrachea, L; Degli Esposti Boschi, C; Dobry, A O; Gazza, C; Montorsi, A; Ortolani, F; Torio, M E
2007-11-16
We determine the quantum phase diagram of the one-dimensional Hubbard model with bond-charge interaction X in addition to the usual Coulomb repulsion U>0 at half-filling. For large enough Xtransition to a spontaneously dimerized bond-ordered wave phase and then a charge transition to a novel phase in which the dominant correlations at large distances correspond to an incommensurate singlet superconductor.
Central Charge of the Parallelogram Lattice Strong Coupling Schwinger Model
Yee, K
1993-01-01
We put forth a Fierzed hopping expansion for strong coupling Wilson fermions. As an application, we show that the strong coupling Schwinger model on parallelogram lattices with nonbacktracking Wilson fermions span, as a function of the lattice skewness angle, the $\\Delta = -1$ critical line of $6$-vertex models. This Fierzed formulation also applies to backtracking Wilson fermions, which as we describe apparently correspond to richer systems. However, we have not been able to identify them with exactly solved models.
Usman, Muhammad; Knapen, Luk; Kochan, Bruno; Yasar, Ansar; Bellemans, Tom; Janssens, Davy; WETS, Geert
2015-01-01
This paper presents the cost optimization model which plans a charging strategy for an electric vehicle. In case of time dependent electric prices an intelligent planner is required which plans the charging strategy only at cheaper moments and places to keep the vehicle charged enough to complete its scheduled travels. This model estimates the required charging energy to travel by the electric vehicle. Then using the time dependent electric prices and available power at each pe...
Resident Plug-In Electric Vehicle Charging Modeling and Scheduling Mechanism in the Smart Grid
Directory of Open Access Journals (Sweden)
Peng Han
2014-01-01
Full Text Available With the development of smart grid and the increase of global resident Plug-In Electric Vehicle (PEV market in the near future, the interaction between limited distribution grid capacity and uncontrollable PEV charging loads can lead to violations of local grid restrictions. And the proper model charging scheduling mechanism is the key to assess and satisfy various resident charging requirements and help in optimizing utility utilization. In this paper, the distribution grid profile model with PEV charging power is firstly constructed for the purpose of studying resident PEV charging impact on the distribution grid. To better reflect the actual impact of PEVs, we use real data on driving behaviors, vehicle characteristics, and electricity loads to generate our model. Furthermore, an improved queuing-theory-based scheduling mechanism is proposed, the distribution grid communication structure and the algorithm are illustrated, and computer simulations are demonstrated to verify their performance. The results show that the proposed scheduling mechanism will enhance the distribution grid flexibility to meet various charging requirements while maximizing the grid capacity.
Charge ordering and phase separation in the infinite dimensional extended Hubbard model
Tong, Ning-Hua; Shen, Shun-Qing; Bulla, Ralf
2004-08-01
We study the extended Hubbard model with both on-site (U) and nearest neighbor (V) Coulomb repulsion using the exact diagonalization method within the dynamical mean field theory. For a fixed U (U=2.0) , the T-n phase diagrams are obtained for V=1.4 and V=1.2 , at which the ground state of n=1/2 system is charge-ordered and charge-disordered, respectively. In both cases, robust charge order is found at finite temperature and in an extended filling regime around n=1/2 . The order parameter changes nonmonotonously with temperature. For V=1.4 , phase separation between charge-ordered and charge-disordered phases is observed in the low temperature and n<0.5 regime. It is described by an “S”-shaped structure of the n-μ curve. For V=1.2 , the ground state is charge-disordered, and a reentrant charge-ordering transition is observed for 0.42
Modeling of Cooling and Solidification of TNT based Cast High Explosive Charges
Directory of Open Access Journals (Sweden)
A. Srinivas Kumar
2014-07-01
Full Text Available Cast trinitrotoluene (TNT based high explosive charges suffer from different defects such as cracks, voids, etc. One of the quality control measures is to cool the castings gradually, so that the entire charge solidifies without a large temperature gradient from core to the periphery of the cast charge. The fact that the solidification of high explosive casting starts from the periphery (cooler side and travels towards the center enables us to predict the solidification profile of TNT based explosive castings. Growth of solidification thickness and cooling temperature profiles of TNT based cast high explosive charges are predicted as functions of time and space using unsteady state heat transfer principles, associated with heat balance at solid to liquid interface as a moving boundary of solidification. This will enable adoption of proper quality control during solidification of the molten TNT to eliminate inherent drawbacks of cast high explosive charges. The solidification profiles of TNT based cast charges under controlled and natural conditions are predicted and the model is validated against 145 mm diameter TNT cast charge which is found to be in broad agreement with experiments.Defence Science Journal, Vol. 64, No. 4, July 2014, pp.339-343, DOI:http://dx.doi.org/10.14429/dsj.64.4673
Computational models of an inductive power transfer system for electric vehicle battery charge
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.
Three-loop Neutrino Mass Model with Doubly Charged Particles from Iso-Doublets
Okada, Hiroshi
2016-01-01
We propose a new type of a three-loop induced neutrino mass model with dark matter candidates which are required for the neutrino mass generation. The smallness of neutrino masses can be naturally explained without introducing super heavy particles, namely, much heavier than a TeV scale and quite small couplings as compared to the gauge couplings. We find that as a bonus, the anomaly of the muon anomalous magnetic moment can simultaneously be explained by loop effects of new particles. In our model, there are doubly charged scalar bosons and leptons from isospin doublet fields which give characteristic collider signatures. In particular, the doubly charged scalar bosons can decay into the same sign dilepton with its chirality of both right-handed or left- and right-handed. This can be a smoking gun signature to identify our model and be useful to distinguish other models with doubly charged scalar bosons at collider experiments.
Modelling the Complex Conductivity of Charged Porous Media using The Grain Polarization Model
Leroy, P.; Revil, A.; Jougnot, D.; Li, S.
2015-12-01
The low-frequency complex conductivity response of charged porous media reflects a combination of three polarization processes occuring at different frequency ranges. One polarization process corresponds to the membrane polarization phenomenon, which is the polarization mechanism associated with the back-diffusion of salt ions through different pore spaces of the porous material (ions-selective zones and zones with no selectivity). This polarization process generally occurs at the lowest frequency range, typically in the frequency range [mHz Hz] because it involves polarization mechanism occurring over different pore spaces (the relaxation frequency is inversely proportional to the length of the polarization process). Another polarization process corresponds to the electrochemical polarization of the electrical double layer coating the surface of the grains. In the grain polarization model, the diffuse layer is assumed to not polarize because it is assumed to form a continuum in the porous medium. The compact Stern layer is assumed to polarize because the Stern layer is assumed to be discontinuous over multiple grains. The electrochemical polarization of the Stern layer typically occurs in the frequency range [Hz kHz]. The last polarization process corresponds to the Maxwell-Wagner polarization mechanism, which is caused by the formation of field-induced free charge distributions near the interface between the phases of the medium. In this presentation, the grain polarization model based on the O'Konski, Schwarz, Schurr and Sen theories and developed later by Revil and co-workers is showed. This spectral induced polarization model was successfully applied to describe the complex conductivity responses of glass beads, sands, clays, clay-sand mixtures and other minerals. The limits of this model and future developments will also be presented.
Electrical models of excitation-contraction coupling and charge movement in skeletal muscle.
Mathias, R T; Levis, R A; Eisenberg, R S
1980-07-01
The consequences of ionic current flow from the T system to the sarcoplasmic reticulum (SR) of skeletal muscle are examined. The Appendix analyzes a simple model in which the conductance gx, linking T system and SR, is in series with a parallel resistor and capacitor having fixed values. The conductance gx is supposed to increase rapidly with depolarization and to decrease slowly with repolarization. Nonlinear transient currents computed from this model have some of the properties of gating currents produced by intramembrane charge movement. In particular, the integral of the transient current upon depolarization approximates that upon repolarization. Thus, equality of nonlinear charge movement can occur without intramembrane charge movement. A more complicated model is used in the text to fit the structure of skeletal muscle and other properties of its charge movement. Rectification is introduced into gx and the membrane conductance of the terminal cisternae to give asymmetry in the time-course of the transient currents and saturation in the curve relating charge movement to depolarization, respectively. The more complex model fits experimental data quite well if the longitudinal tubules of the sarcoplasmic reticulum are isolated from the terminal cisternae by a substantial resistance and if calcium release from the terminal cisternae is, for the most part, electrically silent. Specific experimental tests of the model are proposed, and the implications for excitation-contraction coupling are discussed.
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.
Modeling charge relaxation in graphene quantum dots induced by electron-phonon interaction
Reichardt, Sven; Stampfer, Christoph
2016-06-01
We study and compare two analytic models of graphene quantum dots for calculating charge relaxation times due to electron-phonon interaction. Recently, charge relaxation processes in graphene quantum dots have been probed experimentally and here we provide a theoretical estimate of relaxation times. By comparing a model with pure edge confinement to a model with electrostatic confinement, we find that the latter features much larger relaxation times. Interestingly, relaxation times in electrostatically defined quantum dots are predicted to exceed the experimentally observed lower bound of ˜100 ns.
Unique Phenomena in Preon Model with Preonic Charge
Senju, H.
1988-01-01
Properties of new particles predicted by the recently proposed preon model are discussed based on SU(6)_{wc}. q' and q_{3}'' are expected to be observed in a relatively low energy region. Their experimental signatures are discussed.
Guo, Xuhong; Kirton, Gavin F; Dubin, Paul L
2006-10-26
Carboxylated ficolls were prepared as model spherical colloids of variable charge and size, with radii ranging from 3.0 to 19.3 nm. Capillary electrophoresis (CE), electrophoretic light scattering (ELS), and potentiometric titration were used to determine mobilities as a function of pH, degree of ionization alpha, and surface potential psi(0). Measured mobilities typically display a plateau at high pH, corresponding to high alpha and psi(0), confirming the general nature of this effect for charged spheres, seen also for charged dendrimers and charged latex particles. This result is examined in the context of a discontinuity in mobility predicted by the Wiersema, O'Brien, and White (WOW) theory and a more recent primitive model electrophoresis (PME) theory, in which bound counterions are considered either as point charges or as hard spheres. While no mobility maximum can be determined as expected by these two theories, our data seem more to support Belloni's theoretical expectations on charged polymers and spheres. Here we explain the mobility plateaus in terms of counterions accumulated close to the surface (surface potential-determining ions) or within the shear plane (mobility-determining ions).
A periodic charge-dipole electrostatic model: parametrization for silver slabs.
Bodrenko, I V; Sierka, M; Fabiano, E; Della Sala, F
2012-10-07
We present an extension of the charge-dipole model for the description of periodic systems. This periodic charge-dipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge- and dipole-type gaussian basis functions. The long-range electrostatic interaction is efficiently described by means of the continuous fast multipole method. As a first application, the PCDEM method is applied to describe the polarizability of silver slabs. We find that for a correct description of the polarizability of the slabs both charges and dipoles are required. However a continuum set of parametrizations, i.e., different values of the width of charge- and dipole-type gaussians, leads to an equivalent and accurate description of the slabs polarizability but a completely unphysical description of induced charge-density inside the slab. We introduced the integral squared density measure which allows one to obtain a unique parametrization which accurately describes both the polarizability and the induced density profile inside the slab. Finally the limits of the electrostatic approximations are also pointed out.
Charge transport in high mobility molecular semiconductors: classical models and new theories.
Troisi, Alessandro
2011-05-01
The theories developed since the fifties to describe charge transport in molecular crystals proved to be inadequate for the most promising classes of high mobility molecular semiconductors identified in the recent years, including for example pentacene and rubrene. After reviewing at an elementary level the classical theories, which still provide the language for the understanding of charge transport in these systems, this tutorial review outlines the recent experimental and computational evidence that prompted the development of new theories of charge transport in molecular crystals. A critical discussion will illustrate how very rarely it is possible to assume a charge hopping mechanism for high mobility organic crystals at any temperature. Recent models based on the effect of non-local electron-phonon coupling, dynamic disorder, coexistence of localized and delocalized states are reviewed. Additionally, a few more recent avenues of theoretical investigation, including the study of defect states, are discussed.
Penning De Vries, René G.M.; Wallinga, Hans
1984-01-01
The small-signal charge transfer inefficiency (SCTI) of a surface-channel CCD has been studied. The experimentally observed behavior of the SCTI could not be explained by the conventional interface state model. Using the McWhorter model for the interface states, which assumes a distribution of the s
Lakhno, V D; Sultanov, V B
2007-01-01
In the framework of the earlier developed combined hopping-superexchange mechanism of charge transfer in DNA, a model with all nearest interactions between nucleobases is proposed. It is shown that the transfer rates for various types of nucleotide sequences calculated within this model are in a good agreement with experimental data.
Kloet, S.K.; Walczak, A.P.; Louisse, J.; Berg, H.H.J. van den; Bouwmeester, H.; Tromp, P.; Fokkink, R.G.; Rietjens, I.M.C.M.
2015-01-01
To obtain insight in translocation of nanoparticles across the placental barrier, translocation was studied for one positively and two negatively charged polystyrene nanoparticles (PS-NPs) of similar size in an in vitro model. The model consisted of BeWo b30 cells, derived from a human choriocarcino
The Collider Phenomenology Of Supersymmetric Models (charged Higgs Boson, Tau Leptons)
Müller, D J
1998-01-01
The purpose of this study is to investigate the phenomenology of various supersymmetric models. First, the Minimal Supersymmetric Standard Model (MSSM) is investigated. This model contains an extended Higgs sector that includes a charged boson. The effect that this charged Higgs boson has on the signatures for top quark pair production at the Tevatron is investigated. The rest of the work is devoted to the phenomenology of models with gauge mediated supersymmetry breaking (GMSB). In GMSB models, the lighter stau can be the next to lightest supersymmetric particle. The signals at hadronic colliders for GMSB models with minimal visible sector content are explored for this case. A GMSB model with non-minimal visible sector content is also explored. This is the left-right symmetric GMSB model which contains doubly charged bosons and fermions that could be light enough in mass to be produced at Run II of the Tevatron. Findings and conclusions. The presence of a charged Higgs boson that is lighter than the top quar...
A spectroscopic charge pumping model in spice for the low dimensional MOSFET's
Kahouadji, M.; Djahli, F.
2002-01-01
We have simulated the experimental spectroscopic charge pumping technique by the implementation of a model in the electrical simulator SPICE3F4. This model takes into account the temperature effect on the geometrical and electrical parameters of the studied transistor. The simulated results are in a good agreement with recent and different experimental results.
Charge fluctuations in chiral models and the QCD phase transition
Skokov, V; Karsch, F; Redlich, K
2011-01-01
We consider the Polyakov loop-extended two flavor chiral quark--meson model and discuss critical phenomena related with the spontaneous breaking of the chiral symmetry. The model is explored beyond the mean-field approximation in the framework of the functional renormalisation group. We discuss properties of the net-quark number density fluctuations as well as their higher cumulants. We show that with the increasing net-quark number density, the higher order cumulants exhibit a strong sensitivity to the chiral crossover transition. We discuss their role as probes of the chiral phase transition in heavy-ion collisions at RHIC and LHC.
Valone, S M; Pilania, G; Liu, X Y; Allen, J R; Wu, T-C; Atlas, S R; Dunlap, D H
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) model 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((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((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.
Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure
Energy Technology Data Exchange (ETDEWEB)
Valone, S. M.; Pilania, G.; Liu, X. Y. [Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Allen, J. R.; Wu, T.-C.; Atlas, S. R.; Dunlap, D. H. [Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
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) model 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.
Liu, Kailong; Li, Kang; Zhang, Cheng
2017-04-01
Battery temperature is a primary factor affecting the battery performance, and suitable battery temperature control in particular internal temperature control can not only guarantee battery safety but also improve its efficiency. This is however challenging as current controller designs for battery charging have no mechanisms to incorporate such information. This paper proposes a novel battery charging control strategy which applies the constrained generalized predictive control (GPC) to charge a LiFePO4 battery based on a newly developed coupled thermoelectric model. The control target primarily aims to maintain the battery cell internal temperature within a desirable range while delivering fast charging. To achieve this, the coupled thermoelectric model is firstly introduced to capture the battery behaviours in particular SOC and internal temperature which are not directly measurable in practice. Then a controlled auto-regressive integrated moving average (CARIMA) model whose parameters are identified by the recursive least squares (RLS) algorithm is developed as an online self-tuning predictive model for a GPC controller. Then the constrained generalized predictive controller is developed to control the charging current. Experiment results confirm the effectiveness of the proposed control strategy. Further, the best region of heat dissipation rate and proper internal temperature set-points are also investigated and analysed.
Cold Dark Matter and Preon Model with Preonic Charge
Senju, H.
1988-06-01
In our model a weakly-interacting massive stable particle l_{S}(e) exists. It is examined whether l_{S}(e) can be a candidate of the cold dark matter in the universe. Proton decay and the baryon asymmetry in the universe are also discussed.
Electric charge quantization in SU(3)_c X SU(3)_L X U(1)_X model
Abdinov, O B; Rzaeva, S S
2010-01-01
Basing on the general photon eigenstate and anomaly cancellation, it is shown that the electric charge quantization in SU(3)_c X SU(3)_L X U(1)_X model with exotic particles can be obtained independently on parameters alpha and betta. The fixation of hypercharges of fermions fields by the Higgs fields and dependence of the electric charges quantization conditions from the hypercharges of Higgs fields leads to the fact that the electric charge in the considered model can be quantized and fixed only in the presence of Higgs fields. In addition, we have shown that in the considered model the classical constraints following from the Yukawa interactions are equivalent to the conditions following from the parity invariance of electromagnetic interaction. The most general expressions for the gauge bosons masses, eigenstates of neutral fields and the interactions of leptons and quarks with gauge bosons have been derived in the arbitrary case
Charge quantization and the Standard Model from the CP 2 and CP 3 nonlinear If-models
National Research Council Canada - National Science Library
Hellerman, Simeon; Kehayias, John; Yanagida, Tsutomu T
2014-01-01
We investigate charge quantization in the Standard Model (SM) through a CP.sup.2 nonlinear sigma model (NLSM), SU(3).sub.G/(SU(2).sub.HxU(1).sub.H), and a CP.sup.3 model, SU(4).sub.G/(SU(3).sub.HxU(1).sub.H...
Charge and Current in the Quantum Hall Matrix Model
2003-01-01
We extend the quantum Hall matrix model to include couplings to external electric and magnetic fields. The associated current suffers from matrix ordering ambiguities even at the classical level. We calculate the linear response at low momenta -- this is unambigously defined. In particular, we obtain the correct fractional quantum Hall conductivity, and the expected density modulations in response to a weak and slowly varying magnetic field. These results show that the classical quantum Hall ...
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
Modeling and Characterization of Charged Particle Trajectories in an Oscillating Magnetic Field
Irawan, Dani; Khotimah, Siti Nurul; Latief, Fourier Dzar Eljabbar; Novitrian,
2015-01-01
A constant magnetic field has frequently been discussed and has been known that it can cause a charged particle to form interesting trajectories such as cycloid and helix in presence of electric field, but a changing magnetic field is rarely discussed. In this work, modeling and characterization of charged particle trajectories in oscillating magnetic field is reported. The modeling is performed using Euler method with speed corrector. The result shows that there are two types of trajectory patterns that will recur for every $180 n T_0$ ($n = 0, 1, 2, ..$) in increasing of magnetic field oscillation period, where $T_0$ is about $6.25\\times10^{-7}$ s.
An Research on Electrical Vehicle'S Charge-Discharge Behavior Based on Logit Model
Xiaoyin, Wang; Junyong, Liu
Electric Vehicle is the future trend of the automobile industry, and the energy exchanging between the electrical vehicles and the grid through the vehicle-to-grid (V2G) technology becomes possiable. V2G leads to a rapid load growth effecting the benefit of the grid, which wasn't discussed. The charge and discharge model of the electrical vehicles is discussed using the multinomial logit model based on the discrete choice theory, then preliminarily evaluates the effects of economic benefit both on the motorist and the grid. Finally, suggestions on period division and electricity pricing for charge and discharge of the electrical vehicle are given.
Yang, Hyun-Ho; Han, Chang-Hoon; Oen Lee, Jeong; Yoon, Jun-Bo
2014-06-01
As a powerful method to reduce actuation voltage in an electrostatic micro-actuator, we propose and investigate an electrostatic micro-actuator with a pre-charged series capacitor. In contrast to a conventional electrostatic actuator, the injected pre-charges into the series capacitor can freely modulate the pull-in voltage of the proposed actuator even after the completion of fabrication. The static characteristics of the proposed actuator were investigated by first developing analytical models based on a parallel-plate capacitor model. We then successfully designed and demonstrated a micro-switch with a pre-charged series capacitor. The pull-in voltage of the fabricated micro-switch was reduced from 65.4 to 0.6 V when pre-charged with 46.3 V. The on-resistance of the fabricated micro-switch was almost the same as the initial one, even when the device was pre-charged, which was demonstrated for the first time. All results from the analytical models, finite element method simulations, and measurements were in good agreement with deviations of less than 10%. This work can be favorably adapted to electrostatic micro-switches which need a low actuation voltage without noticeable degradation of performance.
Bozyigit, Deniz; Lin, Weyde M. M.; Yazdani, Nuri; Yarema, Olesya; Wood, Vanessa
2015-01-01
Improving devices incorporating solution-processed nanocrystal-based semiconductors requires a better understanding of charge transport in these complex, inorganic-organic materials. Here we perform a systematic study on PbS nanocrystal-based diodes using temperature-dependent current-voltage characterization and thermal admittance spectroscopy to develop a model for charge transport that is applicable to different nanocrystal-solids and device architectures. Our analysis confirms that charge transport occurs in states that derive from the quantum-confined electronic levels of the individual nanocrystals and is governed by diffusion-controlled trap-assisted recombination. The current is limited not by the Schottky effect, but by Fermi-level pinning because of trap states that is independent of the electrode-nanocrystal interface. Our model successfully explains the non-trivial trends in charge transport as a function of nanocrystal size and the origins of the trade-offs facing the optimization of nanocrystal-based solar cells. We use the insights from our charge transport model to formulate design guidelines for engineering higher-performance nanocrystal-based devices.
Directory of Open Access Journals (Sweden)
Azhar Ul-Haq
2016-12-01
Full Text Available This paper is aimed at modelling of a distinct smart charging station for electric vehicles (EVs that is suitable for DC quick EV charging while ensuring minimum stress on the power grid. Operation of the charging station is managed in such a way that it is either supplied by photovoltaic (PV power or the power grid, and the vehicle-to-grid (V2G is also implemented for improving the stability of the grid during peak load hours. The PV interfaced DC/DC converter and grid interfaced DC/AC bidirectional converter share a DC bus. A smooth transition of one operating mode to another demonstrates the effectiveness of the employed control strategy. Modelling and control of the different components are explained and are implemented in Simulink. Simulations illustrate the feasible behaviour of the charging station under all operating modes in terms of the four-way interaction among PV, EVs and the grid along with V2G operation. Additionally, a business model is discussed with comprehensive analysis of cost estimation for the deployment of charging facilities in a residential area. It has been recognized that EVs bring new opportunities in terms of providing regulation services and consumption flexibility by varying the recharging power at a certain time instant. The paper also discusses the potential financial incentives required to inspire EV owners for active participation in the demand response mechanism.
Entropy-growth-based model of emotionally charged online dialogues
Sienkiewicz, Julian; Paltoglou, Georgios; Holyst, Janusz A
2012-01-01
We analyze emotionally annotated massive data from IRC (Internet Relay Chat) and model the dialogues between its participants by assuming that the driving force for the discussion is the entropy growth of emotional probability distribution. This process is claimed to be correlated to the emergence of the power-law distribution of the discussion lengths observed in the dialogues. We perform numerical simulations based on the noticed phenomenon obtaining a good agreement with the real data. Finally, we propose a method to artificially prolong the duration of the discussion that relies on the entropy of emotional probability distribution.
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.
Electric vehicle charge planning using Economic Model Predictive Control
DEFF Research Database (Denmark)
Halvgaard, Rasmus; Poulsen, Niels K.; Madsen, Henrik
2012-01-01
Economic Model Predictive Control (MPC) is very well suited for controlling smart energy systems since electricity price and demand forecasts are easily integrated in the controller. Electric vehicles (EVs) are expected to play a large role in the future Smart Grid. They are expected to provide g...... should be consumed as soon as it is produced to avoid the need for energy storage as this is expensive, limited and introduces efficiency losses. The Economic MPC for EVs described in this paper may contribute to facilitating transition to a fossil free energy system.......Economic Model Predictive Control (MPC) is very well suited for controlling smart energy systems since electricity price and demand forecasts are easily integrated in the controller. Electric vehicles (EVs) are expected to play a large role in the future Smart Grid. They are expected to provide...... grid services, both for peak reduction and for ancillary services, by absorbing short term variations in the electricity production. In this paper the Economic MPC minimizes the cost of electricity consumption for a single EV. Simulations show savings of 50–60% of the electricity costs compared...
Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian
2014-04-01
The experimental charge-density distribution in 2-methyl-1,3-cyclopentanedione in the crystal state was analyzed by synchrotron X-ray diffraction data collection at 0.33 Å resolution. The molecule in the crystal is in the enol form. The experimental electron density was refined using the Hansen-Coppens multipolar model and an alternative modeling, based on spherical atoms and additional charges on the covalent bonds and electron lone-pair sites. The crystallographic refinements, charge-density distributions, molecular electrostatic potentials, dipole moments and intermolecular interaction energies obtained from the different charge-density models were compared. The experimental results are also compared with the theoretical charge densities using theoretical structure factors obtained from periodic quantum calculations at the B3LYP/6-31G** level. A strong intermolecular O-H···O hydrogen bond connects molecules along the [001] direction. The deformation density maps show the resonance within the O=C-C=C-OH fragment and merged lone pair lobes on the hydroxyl O atom. This resonance is further confirmed by the analysis of charges and topology of the electron density.
Energy Technology Data Exchange (ETDEWEB)
Xiang, T.
2010-05-03
Based on the analysis of the measurement data of angle-resolved photoemission spectroscopy (ARPES) and optics, we show that the charge transfer gap is significantly smaller than the optical one and is reduced by doping in electron doped cuprate superconductors. This leads to a strong charge fluctuation between the Zhang-Rice singlet and the upper Hubbard bands. The basic model for describing this system is a hybridized two-band t-J model. In the symmetric limit where the corresponding intra- and inter-band hopping integrals are equal to each other, this two-band model is equivalent to the Hubbard model with an antiferromagnetic exchange interaction (i.e. the t-U-J model). The mean-field result of the t-U-J model gives a good account for the doping evolution of the Fermi surface and the staggered magnetization.
Forte, V.; Benedetto, E.; McAteer, M.
2016-12-01
The CERN Proton Synchrotron booster (PSB) is one of the machines of the LHC injector chain which will be upgraded within the LHC Injectors Upgrade (LIU) project. The injection energy of the PSB will be increased to 160 MeV in order to mitigate direct space charge effects, considered to be the main performance limitation, aiming to double the brightness for the LHC beams. In order to better predict the gain to be expected, space charge simulations are being carried out. As a first step, benchmarking between simulations and measurements is needed. Efforts to establish a realistic modeling of field and alignment errors aim at extending the basic model of the machine toward a more realistic one. Simulations of beam dynamics with strong space charge and realistic errors are presented and analyzed in this paper.
The single-zone numerical model of homogeneous charge compression ignition engine performance
Fedyanov, E. A.; Itkis, E. M.; Kuzmin, V. N.; Shumskiy, S. N.
2017-02-01
The single-zone model of methane-air mixture combustion in the Homogeneous Charge Compression Ignition engine was developed. First modeling efforts resulted in the selection of the detailed kinetic reaction mechanism, most appropriate for the conditions of the HCCI process. Then, the model was completed so as to simulate the performance of the four-stroke engine and was coupled by physically reasonable adjusting functions. Validation of calculations against experimental data showed acceptable agreement.
Improved Nonlinear Model of a Second-Order Charge-Pump Pll
Gillespie, Diarmaid; Kennedy, Michael Peter; Kolumbán, Géza
An improved model of a second-order Charge-Pump Phase-Locked Loop (CP-PLL) is proposed. An event-driven second-order CP-PLL o-model is further developed from that described by Hedayat [1]. This model is made practical by taking account of VCO overload. Transient simulations are shown which illustrate the nature of phase-locking.
NASA Workmanship Hot Topics: Water Soluble Flux and ESD Charge Device Model
Plante, Jeannette F.
2009-01-01
This slide presentation reviews two topics of interest to NASA Workmanship: (1) Water Soluble Flux (WSF) and Electrostatic Discharge (ESD) safety. In the first topic, WSF, the presentation reviews voiding and the importance of cleanliness in using WSF for welding and soldering operations. The second topic reviews the NASA-HDBK-8739.21 for Human Body Model, and Machine Model safety methods, and challenges associated with the Charged Device Model (CDM)
Comparison of two models for bridge-assisted charge transfer
Schreiber, M; Kleinekathöfer, U
1999-01-01
Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into account for each electronic state and the corresponding states are displaced along a common reaction coordinate. In the second approach it is assumed that vibrational relaxation is much faster than the electron transfer and therefore the states are modeled by electronic levels only. In both approaches the system is coupled to a bath of harmonic oscillators but the way of relaxation is quite different. The theory is applied to the electron transfer in ${\\rm H_2P}-{\\rm ZnP}-{\\rm Q}$ with free-base porphyrin (${\\rm H_2P}$) being the donor, zinc porphyrin (${\\rm ZnP}$) being the bridge and quinone (${\\rm Q}$) the acceptor. The parameters are chosen as similar as possible for both approaches and the quality of the agreement is discussed.
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.
Body charge modelling for accurate simulation of small-signal behaviour in floating body SOI
Benson, James; Redman-White, William; D'Halleweyn, Nele V.; Easson, Craig A.; Uren, Michael J.
2002-04-01
We show that careful modelling of body node elements in floating body PD-SOI MOSFET compact models is required in order to obtain accurate small-signal simulation results in the saturation region. The body network modifies the saturation output conductance of the device via the body-source transconductance, resulting in a pole/zero pair being introduced in the conductance-frequency response. We show that neglecting the presence of body charge in the saturation region can often yield inaccurate values for the body capacitances, which in turn can adversely affect the modelling of the output conductance above the pole/zero frequency. We conclude that the underlying cause of this problem is the use of separate models for the intrinsic and extrinsic capacitances. Finally, we present a simple saturation body charge model which can greatly improve small-signal simulation accuracy for floating body devices.
Superconducting, magnetic, and charge correlations in the doped two-chain Hubbard model
Asai, Y
1995-01-01
Superconducting, magnetic, and charge correlation functions and dynamic spin correlation functions of the doped two-chain Hubbard model is studied with the projector Quantum Monte carlo method and Lanczos recursion method. Of the three correlation functions, the interchain singlet superconducting correlation function is the most long range. Our data is not consistent with the Luther-Emery picture.
Saglam, Murat
2010-01-01
This study aimed to investigate the models that co-existed in students' cognitive structure to explain the interactions between electric charges and uniform magnetic fields. The sample consisted of 129 first-year civil engineering, geology and geophysics students from a large state university in western Turkey. The students answered five…
Description of light charged particle multiplicities in the framework of dinuclear system model
Directory of Open Access Journals (Sweden)
Antonenko N.V.
2012-12-01
Full Text Available In the framework of dinuclear system (DNS model we calculate the light charged particle (LCP multiplicities produced in fusion and quasifission reactions and their kinetic energy spectra. Calculations indicate that with increasing bombarding energy the ratio of LCP multiplicity from fragments MFF to corresponding LCP multiplicity from compound nucleus (CN MCN strongly increases.
Low-temperature charging of lithium-ion cells Part II: Model reduction and application
Remmlinger, Jürgen; Tippmann, Simon; Buchholz, Michael; Dietmayer, Klaus
2014-05-01
Lithium-ion cells, especially when used in electric vehicles at varying operation conditions, require a sophisticated battery management to ensure an optimal operation regarding operation limits, performance, and maximum lifetime. In some cases, the best trade-off between these conflictive goals can only be reached by considering internal, non-measurable cell characteristics. This article presents a data-driven model-reduction method for a strict electrochemical model. The model describes the charging process of a lithium-ion cell and possibly occurring degradation effects in a large temperature range and is presented in Part I of this contribution. The model-reduction process is explained in detail, and the gained model is compared to the original electrochemical model showing a very high approximation quality. This reduced model offers a very low computation complexity and is therefore suitable for the implementation in a battery management system (BMS). Based on this model, an advanced charging strategy is presented and evaluated for possible reductions in charging times especially at low temperatures.
Two Models Relevant to the Interaction of a Point Charge and a Magnetic Moment
Boyer, Timothy H
2012-01-01
An understanding of the interaction of a point charge and a magnetic moment is crucial for understanding the experiments involving electromagnetic momentum carried by permeable materials as well as the experimentally-observed Aharonov-Bohm and Aharonov-Casher phase shifts. Here we present two simple models for a magnetic moment which have vastly different interactions with a distant point charge. It is suggested that a satisfactory theoretical understanding of the interaction is still lacking and that the "hidden momentum" interpretation has been introduced into the textbook literature prematurely.
Energy Technology Data Exchange (ETDEWEB)
Avancini, S.S.; Marinelli, J.R. [Universidade Federal de Santa Catarina Florianopolis, Depto de Fisica - CFM, Florianopolis (Brazil); Carlson, B.V. [Instituto Tecnologico de Aeronautica, Sao Jose dos Campos (Brazil)
2013-06-15
Relativistic models for finite nuclei contain spurious center-of-mass motion in most applications for the nuclear many-body problem, where the nuclear wave function is taken as a single Slater determinant within a space-fixed frame description. We use the Peierls-Yoccoz projection method, previously developed for relativistic approaches together with a reparametrization of the coupling constants that fits binding energies and charge radius and apply our results to calculate elastic electron scattering monopole charge form factors for light nuclei. (orig.)
Phase behavior of polyampholytes from charged hard-sphere chain model.
Jiang, Jianwen; Feng, Jian; Liu, Honglai; Hu, Ying
2006-04-14
A molecular thermodynamic theory is developed for polyampholytes from the coarse-grained charged hard-sphere chain model. The phase behavior of polyampholytes with variations in sequence and chain length is satisfactorily predicted by the theory, consistent with simulation results and experimental observations. At a fixed chain length, the phase envelope expands as the sequence of charge distribution becomes less random. With increasing chain length, the phase envelope expands for diblock and random polyampholytes, but shrinks for zwitterionic polyampholytes. The predicted critical temperature, density, and pressure exhibit scaling relations with chain length for all the three (diblock, random, and zwitterionic) polyampholytes.
A model with charges and polarizability for CS₂ in an ionic liquid
Indian Academy of Sciences (India)
RUTH M LYNDEN-BELL; ANTHONY J STONE
2017-07-01
The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electrostatic fields, and so the electrostatic properties of such a solute including its charge distribution and its polarizability may make a difference to both its static and dynamic properties. We have developed a new model forthe static electrostatic distribution in the CS₂ molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic polarizability on the sulfurs. We have investigated static and dynamic properties of the neat liquid and solutions of CS₂ in an ionic liquid, [dmim][NTf₂].
Fan, Wenkai; Zong, Hong-Shi
2016-01-01
Under the chemical equilibrium and electric charge neutrality conditions, we evaluate the $2$nd to $4$th order baryon, charge and strangeness susceptibilities near a chiral critical point using the Nambu--Jona--Lasinio model. Because of the considerati on of electron chemical potential, up and down quarks are no longer degenerate, but have a chemical potential difference. This isospin chemical potential does not bring new qualitative features in the QCD phase diagram. Furthermore, baryon number susce ptibilities are found to be of the greatest magnitude, offering the strongest signal. Whereas the strangeness susceptibilities have the smallest divergence dominating area, owing to the large strange quark mass.
Chanda, Manash; Das, Rahul; Kundu, Atanu; Sarkar, Chandan K.
2017-04-01
In this paper charge plasma based dielectric modulated four gated MOSFET (CP-GUDM-MOSFET) has been proposed for the efficacy of label free electrical detection of the biomolecules. To achieve low thermal budgeting, charge-plasma concept is employed using appropriate metal work function electrodes. Extensive simulations have been done using the Sentaurus TCAD to validate the proposed architecture. An analytical modeling has also been done on surface potential and drain current to consolidate the feasibility of the structure. Significant improvements in the on current (ION) and threshold voltage have been observed in presence of the charged biomolecules. The performance of proposed structure is found to be sensitive to gate-oxide thickness variations. High sensitivity of the proposed CP-GUDM-MOSFET based biosensor with low thermal budgeting scheme; simple structure and its compatibility with the existing CMOS processes make it an exciting alternative to the conventional FET-based biosensors.
Scafè, Raffaele; Pellegrini, Rosanna; Cinti, Maria N.; Puccini, Marco; Pani, Roberto
2016-10-01
Present paper describes a method for obtaining the physical quantities characterizing single-events based on fitting experimental 2-D charge-profiles to two analytical models. First results are presented regarding a 10×10 LuYAP:Ce array of 2×2×10 mm3 crystal pixels coupled to a H10966 Hamamatsu 8×8 multi-anode assembly under radio-isotopic irradiations and from self-activity. Results show that a photo multiplier tube with cross plate anode configuration would be preferable than a multi anode one due to uniformity, cost, and connections constraints. Among the results a plot of charge spread Vs. charge is to be cited because it was not yet published in scientific literature.
Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O
2014-07-28
Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.
A new model for spherically symmetric charged compact stars of embedding class 1
Energy Technology Data Exchange (ETDEWEB)
Maurya, S.K. [University of Nizwa, Department of Mathematical and Physical Sciences, College of Arts and Science, Nizwa (Oman); Gupta, Y.K. [Raj Kumar Goel Institute of Technology, Department of Mathematics, Ghaziabad, U.P. (India); Ray, Saibal [Government College of Engineering and Ceramic Technology, Department of Physics, Kolkata, West Bengal (India); Deb, Debabrata [Indian Institute of Engineering Science and Technology, Department of Physics, Howrah, West Bengal (India)
2017-01-15
In the present study we search for a new stellar model with spherically symmetric matter and a charged distribution in a general relativistic framework. The model represents a compact star of embedding class 1. The solutions obtained here are general in nature, having the following two features: first of all, the metric becomes flat and also the expressions for the pressure, energy density, and electric charge become zero in all the cases if we consider the constant A = 0, which shows that our solutions represent the so-called 'electromagnetic mass model' [17], and, secondly, the metric function ν(r), for the limit n tending to infinity, converts to ν(r) = Cr{sup 2}+ ln B, which is the same as considered by Maurya et al. [11]. We have investigated several physical aspects of the model and find that all the features are acceptable within the requirements of contemporary theoretical studies and observational evidence. (orig.)
The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
Sundararaman, Ravishankar
2014-01-01
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally-determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With only three parameters per solvent, this `CANDLE' model simultaneously reproduce...
Search for Charged Higgs Bosons at LEP in General Two Higgs Doublet Models
Abdallah, J; Adam, W; Adzic, P; Albrecht, T; Alderweireld, T; Alemany-Fernandez, R; Allmendinger, T; Allport, P P; Amaldi, Ugo; Amapane, N; Amato, S; Anashkin, E; Andreazza, A; Andringa, S; Anjos, N; Antilogus, P; Apel, W D; Arnoud, Y; Ask, S; Åsman, B; Augustin, J E; Augustinus, A; Baillon, Paul; Ballestrero, A; Bambade, P; Barbier, R; Bardin, Dimitri Yuri; Barker, G; Baroncelli, A; Battaglia, Marco; Baubillier, M; Becks, K H; Begalli, M; Behrmann, A; Ben-Haim, E; Benekos, N C; Benvenuti, Alberto C; Bérat, C; Berggren, M; Berntzon, L; Bertrand, D; Besançon, M; Besson, N; Bloch, D; Blom, M; Bluj, M; Bonesini, M; Boonekamp, M; Booth, P S L; Borisov, G; Botner, O; Bouquet, B; Bowcock, T J V; Boyko, I; Bracko, M; Brenner, R; Brodet, E; Brückman, P; Brunet, J M; Bugge, L; Buschmann, P; Calvi, M; Camporesi, T; Canale, V; Carena, F; Castro, N; Cavallo, F R; Chapkin, M M; Charpentier, P; Checchia, P; Chierici, R; Shlyapnikov, P; Chudoba, J; Chung, S U; Cieslik, K; Collins, P; Contri, R; Cosme, G; Cossutti, F; Costa, M J; Crennell, D J; Cuevas-Maestro, J; D'Hondt, J; Dalmau, J; Da Silva, T; Da Silva, W; Della Ricca, G; De Angelis, A; de Boer, Wim; De Clercq, C; De Lotto, B; De Maria, N; De Min, A; De Paula, L S; Di Ciaccio, L; Di Simone, A; Doroba, K; Drees, J; Dris, M; Eigen, G; Ekelöf, T J C; Ellert, M; Elsing, M; Espirito-Santo, M C; Fanourakis, G K; Fassouliotis, D; Feindt, M; Fernández, J; Ferrer, A; Ferro, F; Flagmeyer, U; Föth, H; Fokitis, E; Fulda-Quenzer, F; Fuster, J A; Gandelman, M; García, C; Gavillet, P; Gazis, E N; Gokieli, R; Golob, B; Gómez-Ceballos, G; Gonçalves, P; Graziani, E; Grosdidier, G; Grzelak, K; Guy, J; Haag, C; Hallgren, A; Hamacher, K; Hamilton, K; Haug, S; Hauler, F; Hedberg, V; Hennecke, M; Herr, H; Hoffman, J; Holmgren, S O; Holt, P J; Houlden, M A; Hultqvist, K; Jackson, J N; Jarlskog, G; Jarry, P; Jeans, D; Johansson, E K; Johansson, P D; Jonsson, P; Joram, C; Jungermann, L; Kapusta, F; Katsanevas, S; Katsoufis, E C; Kernel, G; Kersevan, Borut P; Kerzel, U; Kiiskinen, A P; King, B T; Kjaer, N J; Kluit, P; Kokkinias, P; Kourkoumelis, C; Kuznetsov, O; Krumshtein, Z; Kucharczyk, M; Lamsa, J; Leder, G; Ledroit, F; Leinonen, L; Leitner, R; Lemonne, J; Lepeltier, V; Lesiak, T; Liebig, W; Liko, D; Lipniacka, A; Lopes, J H; López, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J; Malek, A; Maltezos, S; Mandl, F; Marco, J; Marco, R; Maréchal, B; Margoni, M; Marin, J C; Mariotti, C; Markou, A; Martínez-Rivero, C; Masik, J; Mastroyiannopoulos, N; Matorras, F; Matteuzzi, C; Mazzucato, F; Mazzucato, M; McNulty, R; Meroni, C; Migliore, E; Mitaroff, W A; Mjörnmark, U; Moa, T; Moch, M; Mönig, K; Monge, R; Montenegro, J; Moraes, D; Moreno, S; Morettini, P; Müller, U; Münich, K; Mulders, M; Mundim, L M; Murray, W; Muryn, B; Myatt, G; Myklebust, T; Nassiakou, M; Navarria, Francesco Luigi; Nawrocki, K; Nicolaidou, R; Nikolenko, M; Oblakowska-Mucha, A; Obraztsov, V F; Olshevskii, A G; Onofre, A; Orava, R; Österberg, K; Ouraou, A; Oyanguren, A; Paganoni, M; Paiano, S; Palacios, J P; Palka, H; Papadopoulou, T D; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Passon, O; Peralta, L; Perepelitsa, V F; Perrotta, A; Petrolini, A; Piedra, J; Pieri, L; Pierre, F; Pimenta, M; Piotto, E; Podobnik, T; Poireau, V; Pol, M E; Polok, G; Poropat, P; Pozdnyakov, V; Pukhaeva, N; Pullia, Antonio; Rames, J; Ramler, L; Read, A; Rebecchi, P; Rehn, J; Reid, D; Reinhardt, R; Renton, P B; Richard, F; Rídky, J; Rivero, M; Rodríguez, D; Romero, A; Ronchese, P; Roudeau, Patrick; Rovelli, T; Ruhlmann-Kleider, V; Ryabtchikov, D; Sadovskii, A; Salmi, L; Salt, J; Savoy-Navarro, A; Schwickerath, U; Segar, A; Sekulin, R L; Siebel, M; Sissakian, A N; Smadja, G; Smirnova, O G; Sokolov, A; Sopczak, A; Sosnowski, R; Spassoff, Tz; Stanitzki, M; Stocchi, A; Strauss, J; Stugu, B; Szczekowski, M; Szeptycka, M; Szumlak, T; Tabarelli de Fatis, T; Taffard, A C; Tegenfeldt, F; Timmermans, J; Tkatchev, L G; Tobin, M; Todorovova, S; Tomé, B; Tonazzo, A; Tortosa, P; Travnicek, P; Treille, D; Tristram, G; Trochimczuk, M; Troncon, C; Turluer, M L; Tyapkin, I A; Tyapkin, P; Tzamarias, S; Uvarov, V; Valenti, G; van Dam, P; Van Eldik, J; Van Lysebetten, A; Van Remortel, N; Van Vulpen, I; Vegni, G; Veloso, F; Venus, W A; Verdier, P; Verzi, V; Vilanova, D; Vitale, L; Vrba, V; Wahlen, H; Washbrook, A J; Weiser, C; Wicke, D; Wickens, J H; Wilkinson, G; Winter, M; Witek, M; Yushchenko, O P; Zalewska-Bak, A; Zalewski, P; Zavrtanik, D; Zhuravlov, V; Zimin, N I; Zintchenko, A; Zupan, M
2004-01-01
A search for pair-produced charged Higgs bosons was performed in the data collected by the DELPHI detector at LEP II at centre-of-mass energies from 189 GeV to 209 GeV. Five different final states, tau+ nu_tau tau- anti-nu_tau, c sbar cbar s, c sbar tau- anti-nu_tau, W* A W* A and W* A tau- anti-nu_tau were considered, accounting for the major expected decays in type I and type II Two Higgs Doublet Models. No significant excess of data compared to the expected Standard Model processes was observed. The existence of a charged Higgs boson with mass lower than 76.7 GeV/c^2 (type I) or 74.4 GeV/c^2 (type II) is excluded at the 95% confidence level, for a wide range of the model parameters. Model independent cross-section limits have also been calculated.
Cold phase fluid model of the longitudinal dynamics ofspace-charged dominated beams
Energy Technology Data Exchange (ETDEWEB)
de Hoon, Michiel J.L.; Lee, Edward P.; Barnard, John J.; Friedman, Alex
2002-03-01
The dynamics of a longitudinally cold, charged-particle beam can be simulated by dividing the beam into slices and calculating the motion of the slice boundaries due to the longitudinal electric field generated by the beam. On each time step, the beam charge is deposited onto an (r, z) grid, and an existing (r, z) electrostatic field solver is used to find the longitudinal electric field. Transversely, the beam envelope equation is used for each slice boundary separately. In contrast to the g-factor model, it can be shown analytically that the repulsive electric field of a slice compressed to zero length is bounded. Consequently, this model allows slices to overtake their neighbors, effectively incorporating mixing. The model then effectively describes a cold fluid in longitudinal z, v{sub z} phase space. Longitudinal beam compression calculations based on this cold phase fluid model showed that slice overtaking reflects local mixing, while the global phase space structure is preserved.
A Numerical Model for Ion Charge Distribution of Plasmas in Collisional Radiative Steady State
Institute of Scientific and Technical Information of China (English)
DUAN Yaoyong; GUO Yonghui; QIU Aici; KUAI Bin
2009-01-01
A numerical model for the charge state distribution of plasmas in a collisional ra-diative steady state (CRSS) is established by averaging over the atomic process rate coefficients in universal kinetic equations.It is used to calculate the mean ion charge and ion population for a given temperature and density of the plasmas,ranging from low Z to high Z elements.The comparisons of the calculated results with those of other non-local thermodynamic equilibrium kinetics codes show that this model possesses acceptable precision.Furthermore,the NLTE effects are investigated by virtue of the model,and the differences between CRSS and LTE models for low density plasmas are quite evident.
Finite Field Methods for the Supercell Modelling of Charged Insulator-Electrolyte Interfaces
Zhang, Chao
2016-01-01
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These electric double layers are very hard to model using the supercells methods of computational condensed phase science. The problem arises when the solid is an electric insulator (as most ionic solids are) permitting a finite interior electric field over the width of the slab representing the solid in the supercell. The slab acts as a capacitor. The stored charge is a deficit in the solution failing to compensate fully for the solid surface charge. Here we show how these problems can be overcome using the finite field methods developed by Stengel, Spaldin and Vanderbilt [Nat. Phys. 5, 304, (2009)]. We also show how the capacitance of the double layer can be computed once overall electric neutrality of the double layer is restored by application of a finite macroscopic field E or a...
Control of intrachain charge transfer in model systems for block copolymer photovoltaic materials.
Johnson, Kerr; Huang, Ya-Shih; Huettner, Sven; Sommer, Michael; Brinkmann, Martin; Mulherin, Rhiannon; Niedzialek, Dorota; Beljonne, David; Clark, Jenny; Huck, Wilhelm T S; Friend, Richard H
2013-04-01
We report the electronic properties of the conjugated coupling between a donor polymer and an acceptor segment serving as a model for the coupling in conjugated donor-acceptor block copolymers. These structures allow the study of possible intrachain photoinduced charge separation, in contrast to the interchain separation achieved in conventional donor-acceptor blends. Depending on the nature of the conjugated linkage, we observe varying degrees of modification of the excited states, including the formation of intrachain charge transfer excitons. The polymers comprise a block (typically 18 repeat units) of P3HT, poly(3-hexyl thiophene), coupled to a single unit of F8-TBT (where F8 is dioctylfluorene, and TBT is thiophene-benzothiadiazole-thiophene). When the P3HT chain is linked to the TBT unit, we observe formation of a localized charge transfer state, with red-shifted absorption and emission. Independent of the excitation energy, this state is formed very rapidly (<40 fs) and efficiently. Because there is only a single TBT unit present, there is little scope for long-range charge separation and it is relatively short-lived, <1 ns. In contrast, when the P3HT chain and TBT unit are separated by the wider bandgap F8 unit, there is little indication for modification of either ground or excited electronic states, and longer-lived charge separated states are observed.
Ground State and Charge Renormalization in a Nonlinear Model of Relativistic Atoms
Gravejat, Philippe; Sere, Eric
2007-01-01
We study the reduced Bogoliubov-Dirac-Fock (BDF) energy which allows to describe relativistic electrons interacting with the Dirac sea, in an external electrostatic potential. The model can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons and the so-called exchange term are neglected. A state of the system is described by its one-body density matrix, an infinite rank self-adjoint operator which is a compact perturbation of the negative spectral projector of the free Dirac operator (the Dirac sea). We study the minimization of the reduced BDF energy under a charge constraint. We prove the existence of minimizers for a large range of values of the charge, and any positive value of the coupling constant $\\alpha$. Our result covers neutral and positively charged molecules, provided that the positive charge is not large enough to create electron-positron pairs. We also prove that the density of any minimizer is an $L^1$ function and compute the effective charge of the system, re...
Yao, Yi; Berkowitz, Max L; Kanai, Yosuke
2015-12-28
The translational diffusivity of water in solutions of alkali halide salts depends on the identity of ions, exhibiting dramatically different behavior even in solutions of similar salts of NaCl and KCl. The water diffusion coefficient decreases as the salt concentration increases in NaCl. Yet, in KCl solution, it slightly increases and remains above bulk value as salt concentration increases. Previous classical molecular dynamics simulations have failed to describe this important behavior even when polarizable models were used. Here, we show that inclusion of dynamical charge transfer among water molecules produces results in a quantitative agreement with experiments. Our results indicate that the concentration-dependent diffusivity reflects the importance of many-body effects among the water molecules in aqueous ionic solutions. Comparison with quantum mechanical calculations shows that a heterogeneous and extended distribution of charges on water molecules around the ions due to ion-water and also water-water charge transfer plays a very important role in controlling water diffusivity. Explicit inclusion of the charge transfer allows us to model accurately the difference in the concentration-dependent water diffusivity between Na(+) and K(+) ions in simulations, and it is likely to impact modeling of a wide range of systems for medical and technological applications.
The EV Project Price/Fee Models for Publicly Accessible Charging
Energy Technology Data Exchange (ETDEWEB)
Francfort, James Edward [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2015-12-01
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 barriers 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.
Generalization of Weber's adiabatic bond charge model to amorphous group IV semiconductors
Winer, K.; Wooten, F.
1984-11-01
The generalization of Weber's adiabatic bond charge model to amorphous group IV semiconductors is described. Methods of relaxing the coordinates to their equilibrium configuration and of calculating the dynamical matrix for the phonon spectra are given. Particular emphasis is given to the optimization of the Coulomb subroutines required in this model. Estimates of computation time are included for the calculation of equilibrium configuration on a Cray computer.
Charged Higgs bosons from the 3-3-1 models and the R (D(*)) anomalies
Ma, Wei; Yue, Chong-Xing
2017-02-01
Several anomalies in the semileptonic B-meson decays such as R (D(*)) have been reported by the BABAR, Belle, and LHCb collaborations recently. In this paper, we investigate the contributions of the charged Higgs bosons from the 3-3-1 models to the R (D(*)) anomalies. We find that, in a wide range of parameter space, the 3-3-1 models might give reasonable explanations to the R (D(*)) anomalies and other analogous anomalies of the B meson's semileptonic decays.
Searching the charged Higgs boson of the type III two Higss doublet model
Cardenas, H
2008-01-01
In the framework of the Two Higgs Doublet Model (2HDM) type III appears two charged Higgs boson and recently there are experimental reports from D0 and CDF collaborations searching a particular signature of new physics. We present a review of the analisys done in the region $M_{H^+}>m_t$ by D0 collaboration and we use the ratio $R_\\sigma$ for the region $M_{H^+} < m_t$ in different scenarios of space parameter of this model.
Signal modeling of charge sharing effect in simple pixelated CdZnTe detector
Kim, Jae Cheon; Kaye, William R.; He, Zhong
2014-05-01
In order to study the energy resolution degradation in 3D position-sensitive pixelated CdZnTe (CZT) detectors, a detailed detector system modeling package has been developed and used to analyze the detector performance. A 20 × 20 × 15 mm3 CZT crystal with an 11 × 11 simple-pixel anode array and a 1.72 mm pixel pitch was modeled. The VAS UM/TAT4 Application Specific Integrated Circuitry (ASIC) was used for signal read-out. Components of the simulation package include gamma-ray interactions with the CZT crystal, charge induction, electronic noise, pulse shaping, and ASIC triggering procedures. The charge induction model considers charge drift, trapping, diffusion, and sharing between pixels. This system model is used to determine the effects of electron cloud sharing, weighting potential non-uniformity, and weighting potential cross-talk which produce non-uniform signal responses for different gamma-ray interaction positions and ultimately degrade energy resolution. The effect of the decreased weighting potential underneath the gap between pixels on the total pulse amplitude of events has been studied. The transient signals induced by electron clouds collected near the gap between pixels may generate false signals, and the measured amplitude can be even greater than the photopeak. As the number of pixels that collect charge increases, the probability of side-neighbor events due to charge sharing significantly increases. If side-neighbor events are not corrected appropriately, the energy resolution of pixelated CZT detectors in multiple-pixel events degrades rapidly.
Signal modeling of charge sharing effect in simple pixelated CdZnTe detector
Energy Technology Data Exchange (ETDEWEB)
Kim, Jae C.; Kaye, William R.; He, Zhong [University of Michigan, Ann Arbor, MI (United States)
2014-05-15
In order to study the energy resolution degradation in 3D position-sensitive pixelated CdZnTe (CZT) detectors, a detailed detector system modeling package has been developed and used to analyze the detector performance. A 20 x 20 x 15 mm{sup 3} CZT crystal with an 11 x 11 simple-pixel anode array and a 1.72 mm pixel pitch was modeled. The VAS UM/TAT4 Application Specific Integrated Circuitry (ASIC) was used for signal read-out. Components of the simulation package include gamma-ray interactions with the CZT crystal, charge induction, electronic noise, pulse shaping, and ASIC triggering procedures. The charge induction model considers charge drift, trapping, diffusion, and sharing between pixels. This system model is used to determine the effects of electron cloud sharing, weighting potential non-uniformity, and weighting potential cross-talk which produce non-uniform signal responses for different gamma-ray interaction positions and ultimately degrade energy resolution. The effect of the decreased weighting potential underneath the gap between pixels on the total pulse amplitude of events has been studied. The transient signals induced by electron clouds collected near the gap between pixels may generate false signals, and the measured amplitude can be even greater than the photopeak. As the number of pixels that collect charge increases, the probability of side-neighbor events due to charge sharing significantly increases. If side-neighbor events are not corrected appropriately, the energy resolution of pixelated CZT detectors in multiple-pixel events degrades rapidly.
A potential model for sodium chloride solutions based on the TIP4P/2005 water model
Benavides, A. L.; Portillo, M. A.; Chamorro, V. C.; Espinosa, J. R.; Abascal, J. L. F.; Vega, C.
2017-09-01
Despite considerable efforts over more than two decades, our knowledge of the interactions in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important aqueous solutions, NaCl(aq), escapes this assertion. A requisite for the development of a force field for any water solution is the availability of a good model for water. Despite the fact that TIP4P/2005 seems to fulfill the requirement, little work has been devoted to build a force field based on TIP4P/2005. In this work, we try to fill this gap for NaCl(aq). After unsuccessful attempts to produce accurate predictions for a wide range of properties using unity ionic charges, we decided to follow recent suggestions indicating that the charges should be scaled in the ionic solution. In this way, we have been able to develop a satisfactory non-polarizable force field for NaCl(aq). We evaluate a number of thermodynamic properties of the solution (equation of state, maximum in density, enthalpies of solution, activity coefficients, radial distribution functions, solubility, surface tension, diffusion coefficients, and viscosity). Overall the results for the solution are very good. An important achievement of our model is that it also accounts for the dynamical properties of the solution, a test for which the force fields so far proposed failed. The same is true for the solubility and for the maximum in density where the model describes the experimental results almost quantitatively. The price to pay is that the model is not so good at describing NaCl in the solid phase, although the results for several properties (density and melting temperature) are still acceptable. We conclude that the scaling of the charges improves the overall description of NaCl aqueous solutions when the polarization is not included.
Kiiskinen, A P
2004-01-01
This thesis describes direct searches for pair production of charged Higgs bosons performed in the data collected by the DELPHI detector at the LEP collider at CERN. In addition, the possibilities to discover and study heavy charged Higgs bosons at possible future high-energy linear colliders are presented. The existence of charged Higgs bosons is predicted by many extensions of the Standard Model. A possible discovery of these particles would be a solid proof for physics beyond the Standard Model. Discovery of charged Higgs bosons, and measurement of their properties, would also provide useful information about the structure of the more general theory. New analysis methods were developed for the searches performed at LEP. A large, previously unexplored, mass range for cover but no evidence for the existence of the charged Higgs bosons was found. This allowed setting new lower mass limits for the charged Higgs boson within the framework of general two Higgs doublet models. Results have been interpreted and pr...
Application of Gauss's law space-charge limited emission model in iterative particle tracking method
Altsybeyev, V. V.; Ponomarev, V. A.
2016-11-01
The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. The results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.
A Model of Charge Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects
Lee, Chee Kong; Willard, Adam P
2016-01-01
In this letter we explore how the microscopic dynamics of charge transfer (CT) excitons are influenced by the presence of an external magnetic field in disordered molecular semiconductors. This influence is driven by the dynamic interplay between the spin and spatial degrees of freedom of the electron-hole pair. To account for this interplay we have developed a numerical framework that combines a traditional model of quantum spin dynamics with a coarse-grained model of stochastic charge transport. This combination provides a general and efficient methodology for simulating the effects of magnetic field on CT state dynamics, therefore providing a basis for revealing the microscopic origin of experimentally observed magnetic field effects. We demonstrate that simulations carried out on our model are capable of reproducing experimental results as well as generating theoretical predictions related to the efficiency of organic electronic materials.
Modeling Charge-Sign Asymmetric Solvation Free Energies With Nonlinear Boundary Conditions
Bardhan, Jaydeep P
2014-01-01
We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory but 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 [J. Phys. Chem. B, v. 112:2408, 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.
Multiple tunnel junctions based nanowire photodetector model for single charge detection
Chatbouri, Samir; Touati, A.; Troudi, M.; Sghaier, N.; Kalboussi, A.
2013-07-01
In this paper we propose a new silicon nanowire photodetector model based on a single-electron transistor for single charge detection (photo-NWSET). In the first part of this work we present the two blocks of the device structure (reading and detection blocks). The presented model is consisting of two blocks capacitively coupled. The first SET (SET1) is supposed to read the charge whereas the detection block is represented by the nanowire (NW) system associated to an optical source. We modeled the NW by a series of seven islands separated by eight tunnel junctions (8TJs). In the second part of this work, we investigate the effects of photoexcitation on Id-Vg curves and we present results obtained on the output (photo-NWSET) characteristics after variation of power illumination and response time.
Observation of spatial charge and spin correlations in the 2D Fermi-Hubbard model.
Cheuk, Lawrence W; Nichols, Matthew A; Lawrence, Katherine R; Okan, Melih; Zhang, Hao; Khatami, Ehsan; Trivedi, Nandini; Paiva, Thereza; Rigol, Marcos; Zwierlein, Martin W
2016-09-16
Strong electron correlations lie at the origin of high-temperature superconductivity. Its essence is believed to be captured by the Fermi-Hubbard model of repulsively interacting fermions on a lattice. Here we report on the site-resolved observation of charge and spin correlations in the two-dimensional (2D) Fermi-Hubbard model realized with ultracold atoms. Antiferromagnetic spin correlations are maximal at half-filling and weaken monotonically upon doping. At large doping, nearest-neighbor correlations between singly charged sites are negative, revealing the formation of a correlation hole, the suppressed probability of finding two fermions near each other. As the doping is reduced, the correlations become positive, signaling strong bunching of doublons and holes, in agreement with numerical calculations. The dynamics of the doublon-hole correlations should play an important role for transport in the Fermi-Hubbard model.
A numerical model for charge transport and energy conversion of perovskite solar cells.
Zhou, Yecheng; Gray-Weale, Angus
2016-02-14
Based on the continuity equations and Poisson's equation, we developed a numerical model for perovskite solar cells. Due to different working mechanisms, the model for perovskite solar cells differs from that of silicon solar cells and Dye Sensitized Solar Cells. The output voltage and current are calculated differently, and in a manner suited in particular to perovskite organohalides. We report a test of our equations against experiment with good agreement. Using this numerical model, it was found that performances of solar cells increase with charge carrier's lifetimes, mobilities and diffusion lengths. The open circuit voltage (Voc) of a solar cell is dependent on light intensities, and charge carrier lifetimes. Diffusion length and light intensity determine the saturated current (Jsc). Additionally, three possible guidelines for the design and fabrication of perovskite solar cells are suggested by our calculations. Lastly, we argue that concentrator perovskite solar cells are promising.
Quasi-integrability in deformed sine-Gordon models and infinite towers of conserved charges
Blas, Harold
2016-01-01
We have studied the space-time 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 so...
Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
2017-08-01
The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.
Charged black holes in a generalized scalar-tensor gravity model
Brihaye, Yves; Hartmann, Betti
2017-09-01
We study 4-dimensional charged and static black holes in a generalized scalar-tensor gravity model, in which a shift symmetry for the scalar field exists. For vanishing scalar field the solution corresponds to the Reissner-Nordström (RN) solution, while solutions of the full scalar-gravity model have to be constructed numerically. We demonstrate that these black holes support Galilean scalar hair up to a maximal value of the scalar-tensor coupling that depends on the value of the charge and can be up to roughly twice as large as that for uncharged solutions. The Hawking temperature TH of the hairy black holes at maximal scalar-tensor coupling decreases continuously with the increase of the charge and reaches TH = 0 for the highest possible charge that these solutions can carry. However, in this limit, the scalar-tensor coupling needs to vanish. The limiting solution hence corresponds to the extremal RN solution, which does not support regular Galilean scalar hair due to its AdS2 ×S2 near-horizon geometry.
Models of Longitudinal Space-Charge Impedance for the Study of theMicrobunching Instability
Energy Technology Data Exchange (ETDEWEB)
Venturini, Marco
2008-03-10
A 1D model of space-charge impedance, assuming atransversely uniform beam with circular cross-section, has been proposedand is being extensively used in the modelling of the microbunchinginstability of relevance for the beam delivery systems of x-ray FELs. Inthis paper we investigate the limitation of the model when applied tostudying the effect of shot noise--one of the sources of themicrobunching instability. We make comparison witha fully 3D calculationand identify the upper end of the frequency spectrum for applicability ofthe 1D model. Relaxation of the assumptions regarding axis-symmetry anduniformity of the transverse density is also reviewed.
Golden, R. L.; Badhwar, G. D.; Stephens, S. A.
1975-01-01
The continuity equation for cosmic ray propagation is used to derive a set of linear equations interrelating the fluxes of multiply charged nuclei as observed at any particular part of the galaxy. The derivation leads to model independent definitions for cosmic ray storage time, mean density of target nuclei and effective mass traversed. The set of equations form a common framework for comparisons of theories and observations. As an illustration, it is shown that there exists a large class of propagation models which give the same result as the exponential path length model. The formalism is shown to accommodate dynamic as well as equilibrium models of production and propagation.
Institute of Scientific and Technical Information of China (English)
Cao Meng; Wang Fang; Liu Jing; Zhang Hai-Bo
2012-01-01
We present a novel numerical model and simulate preliminarily the charging process of a polymer subjected to electron irradiation of several 10 keV.The model includes the simultaneous processes of electron scattering and ambipolar transport and the influence of a self-consistent electric field on the scattering distribution of electrons.The dynamic spatial distribution of charges is obtained and validated by existing experimental data.Our simulations show that excess negative charges are concentrated near the edge of the electron range.However,the formed region of high charge density may extend to the surface and bottom of a kapton sample,due to the effects of the electric field on electron scattering and charge transport,respectively.Charge trapping is then demonstrated to significantly influence the charge motion.The charge distribution can be extended to the bottom as the trap density decreases.Charge accumulation is therefore balanced by the appearance and increase of leakage current.Accordingly,our model and numerical simulation provide a comprehensive insight into the charging dynamics of a polymer irradiated by electrons in the complex space environment.
Kloet, Samantha K; Walczak, Agata P; Louisse, Jochem; van den Berg, Hans H J; Bouwmeester, Hans; Tromp, Peter; Fokkink, Remco G; Rietjens, Ivonne M C M
2015-10-01
To obtain insight in translocation of nanoparticles across the placental barrier, translocation was studied for one positively and two negatively charged polystyrene nanoparticles (PS-NPs) of similar size in an in vitro model. The model consisted of BeWo b30 cells, derived from a human choriocarcinoma grown on a transwell insert forming a cell layer that separates an apical from a basolateral compartment. PS-NPs were characterized with respect to size, surface charge, morphology and protein corona. Translocation of PS-NPs was not related to PS-NP charge. Two PS-NPs were translocated across the BeWo transwell model to a lower extent than amoxicillin, a model compound known to be translocated over the placental barrier to only a limited extent, whereas one PS-NP showed a slightly higher translocation. Studies on the effect of transporter inhibitors on the translocation of the PS-NPs indicated that their translocation was not mediated by known transporters and mainly dependent on passive diffusion. It is concluded that the BeWo b30 model can be used as an efficient method to get an initial qualitative impression about the capacity of NPs to translocate across the placental barrier and set priorities in further in vivo studies on translocation of NPs to the fetus.
Energy Technology Data Exchange (ETDEWEB)
Gomez San Roman, Tomas [Instituto de Investigacion Tecnologica, Universidad Pontificia Comillas, Madrid (Spain); Momber, Ilan, E-mail: ilan.momber@iit.upcomillas.es [Instituto de Investigacion Tecnologica, Universidad Pontificia Comillas, Madrid (Spain); Rivier Abbad, Michel; Sanchez Miralles, Alvaro [Instituto de Investigacion Tecnologica, Universidad Pontificia Comillas, Madrid (Spain)
2011-10-15
Electric vehicles (EVs) present efficiency and environmental advantages over conventional transportation. It is expected that in the next decade this technology will progressively penetrate the market. The integration of plug-in electric vehicles in electric power systems poses new challenges in terms of regulation and business models. This paper proposes a conceptual regulatory framework for charging EVs. Two new electricity market agents, the EV charging manager and the EV aggregator, in charge of developing charging infrastructure and providing charging services are introduced. According to that, several charging modes such as EV home charging, public charging on streets, and dedicated charging stations are formulated. Involved market agents and their commercial relationships are analysed in detail. The paper elaborates the opportunities to formulate more sophisticated business models for vehicle-to-grid applications under which the storage capability of EV batteries is used for providing peak power or frequency regulation to support the power system operation. Finally penetration phase dependent policy and regulatory recommendations are given concerning time-of-use pricing, smart meter deployment, stable and simple regulation for reselling energy on private property, roll-out of public charging infrastructure as well as reviewing of grid codes and operational system procedures for interactions between network operators and vehicle aggregators. - Highlights: > A conceptual regulatory framework for charging EVs is proposed. > 2 new agents, EV charging point manager, EV aggregator and their functions are introduced. > Depending on private or public access of charging points, contractual relations change. > A classification of charging scenarios alludes implications on regulatory topics. > EV penetration phase dependent policy and regulatory recommendations are given.
Biesheuvel, P.M.; Veen, van der M.; Norde, W.
2005-01-01
The equilibrium adsorption of polyelectrolytes with multiple types of ionizable groups is described using a modified Poisson-Boltzmann equation including charge regulation of both the polymer and the interface. A one-dimensional mean-field model is used in which the electrostatic potential is
Biesheuvel, PM; van der Veen, M; Norde, W
2005-01-01
The equilibrium adsorption of polyelectrolytes with multiple types of ionizable groups is described using a modified Poisson-Boltzrnann equation including charge regulation of both the polymer and the interface. A one-dimensional mean-field model is used in which the electrostatic potential is
Charge quantization and the Standard Model from the CP2 and CP3 nonlinear σ-models
Hellerman, Simeon; Kehayias, John; Yanagida, Tsutomu T.
2014-04-01
We investigate charge quantization in the Standard Model (SM) through a CP2 nonlinear sigma model (NLSM), SU(3/(SU(2×U(1), and a CP3 model, SU(4/(SU(3×U(1). We also generalize to any CPk model. Charge quantization follows from the consistency and dynamics of the NLSM, without a monopole or Grand Unified Theory, as shown in our earlier work on the CP1 model (arXiv:1309.0692). We find that representations of the matter fields under the unbroken non-abelian subgroup dictate their charge quantization under the U(1 factor. In the CP2 model the unbroken group is identified with the weak and hypercharge groups of the SM, and the Nambu-Goldstone boson (NGB) has the quantum numbers of a SM Higgs. There is the intriguing possibility of a connection with the vanishing of the Higgs self-coupling at the Planck scale. Interestingly, with some minor assumptions (no vector-like matter and minimal representations) and starting with a single quark doublet, anomaly cancellation requires the matter structure of a generation in the SM. Similar analysis holds in the CP3 model, with the unbroken group identified with QCD and hypercharge, and the NGB having the up quark as a partner in a supersymmetric model. This can motivate solving the strong CP problem with a vanishing up quark mass.
Modeling of etch profile evolution including wafer charging effects using self consistent ion fluxes
Energy Technology Data Exchange (ETDEWEB)
Hoekstra, R.J.; Kushner, M.J. [Univ. of Illinois, Urbana, IL (United States). Dept. of Electrical and Computer Engineering
1996-12-31
As high density plasma reactors become more predominate in industry, the need has intensified for computer aided design tools which address both equipment issues such as ion flux uniformity onto the water and process issues such etch feature profile evolution. A hierarchy of models has been developed to address these issues with the goal of producing a comprehensive plasma processing design capability. The Hybrid Plasma Equipment Model (HPEM) produces ion and neutral densities, and electric fields in the reactor. The Plasma Chemistry Monte Carlo Model (PCMC) determines the angular and energy distributions of ion and neutral fluxes to the wafer using species source functions, time dependent bulk electric fields, and sheath potentials from the HPEM. These fluxes are then used by the Monte Carlo Feature Profile Model (MCFP) to determine the time evolution of etch feature profiles. Using this hierarchy, the effects of physical modifications of the reactor, such as changing wafer clamps or electrode structures, on etch profiles can be evaluated. The effects of wafer charging on feature evolution are examined by calculating the fields produced by the charge deposited by ions and electrons within the features. The effect of radial variations and nonuniformity in angular and energy distribution of the reactive fluxes on feature profiles and feature charging will be discussed for p-Si etching in inductively-coupled plasma (ICP) sustained in chlorine gas mixtures. The effects of over- and under-wafer topography on etch profiles will also be discussed.
Xie, Dexuan; Volkmer, Hans W.; Ying, Jinyong
2016-04-01
The nonlocal dielectric approach has led to new models and solvers for predicting electrostatics of proteins (or other biomolecules), but how to validate and compare them remains a challenge. To promote such a study, in this paper, two typical nonlocal dielectric models are revisited. Their analytical solutions are then found in the expressions of simple series for a dielectric sphere containing any number of point charges. As a special case, the analytical solution of the corresponding Poisson dielectric model is also derived in simple series, which significantly improves the well known Kirkwood's double series expansion. Furthermore, a convolution of one nonlocal dielectric solution with a commonly used nonlocal kernel function is obtained, along with the reaction parts of these local and nonlocal solutions. To turn these new series solutions into a valuable research tool, they are programed as a free fortran software package, which can input point charge data directly from a protein data bank file. Consequently, different validation tests can be quickly done on different proteins. Finally, a test example for a protein with 488 atomic charges is reported to demonstrate the differences between the local and nonlocal models as well as the importance of using the reaction parts to develop local and nonlocal dielectric solvers.
Quantum phase diagram of the half filled Hubbard model with bond-charge interaction
Energy Technology Data Exchange (ETDEWEB)
Dobry, A.O., E-mail: dobry@ifir-conicet.gov.a [Facultad de Ciencias Exactas Ingenieria y Agrimensura, Universidad Nacional de Rosario and Instituto de Fisica Rosario, Bv. 27 de Febrero 210 bis, 2000 Rosario (Argentina); Aligia, A.A. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica, 8400 Bariloche (Argentina)
2011-02-21
Using quantum field theory and bosonization, we determine the quantum phase diagram of the one-dimensional Hubbard model with bond-charge interaction X in addition to the usual Coulomb repulsion U at half-filling, for small values of the interactions. We show that it is essential to take into account formally irrelevant terms of order X. They generate relevant terms proportional to X{sup 2} in the flow of the renormalization group (RG). These terms are calculated using operator product expansions. The model shows three phases separated by a charge transition at U=U{sub c} and a spin transition at U=U{sub s}>U{sub c}. For UU{sub s}, the system is in the spin-density wave phase as in the usual Hubbard model. For intermediate values U{sub c}model with X=0. We obtain that the charge transition remains at U{sub c}=0 for X{ne}0. Solving the RG equations for the spin sector, we provide an analytical expression for U{sub s}(X). The results, with only one adjustable parameter, are in excellent agreement with numerical ones for X
A charge carrier transport model for donor-acceptor blend layers
Energy Technology Data Exchange (ETDEWEB)
Fischer, Janine, E-mail: janine.fischer@iapp.de; Widmer, Johannes; Koerner, Christian; Vandewal, Koen; Leo, Karl, E-mail: leo@iapp.de [Institut für Angewandte Photophysik, Technische Universität Dresden, 01062 Dresden (Germany); Kleemann, Hans [Novaled GmbH, Dresden (Germany); Tress, Wolfgang, E-mail: leo@iapp.de [Institut für Angewandte Photophysik, Technische Universität Dresden, 01062 Dresden (Germany); Laboratoire de Photonique et Interfaces, École polytechnique fédérale de Lausanne, 1015 Lausanne (Switzerland); Riede, Moritz [Institut für Angewandte Photophysik, Technische Universität Dresden, 01062 Dresden (Germany); Physics Department, University of Oxford, Oxford OX1 3PU (United Kingdom)
2015-01-28
Highly efficient organic solar cells typically comprise donor-acceptor blend layers facilitating effective splitting of excitons. However, the charge carrier mobility in the blends can be substantially smaller than in neat materials, hampering the device performance. Currently, available mobility models do not describe the transport in blend layers entirely. Here, we investigate hole transport in a model blend system consisting of the small molecule donor zinc phthalocyanine (ZnPc) and the acceptor fullerene C{sub 60} in different mixing ratios. The blend layer is sandwiched between p-doped organic injection layers, which prevent minority charge carrier injection and enable exploiting diffusion currents for the characterization of exponential tail states from a thickness variation of the blend layer using numerical drift-diffusion simulations. Trap-assisted recombination must be considered to correctly model the conductivity behavior of the devices, which are influenced by local electron currents in the active layer, even though the active layer is sandwiched in between p-doped contacts. We find that the density of deep tail states is largest in the devices with 1:1 mixing ratio (E{sub t} = 0.14 eV, N{sub t} = 1.2 × 10{sup 18 }cm{sup −3}) directing towards lattice disorder as the transport limiting process. A combined field and charge carrier density dependent mobility model are developed for this blend layer.
Xie, Dexuan; Volkmer, Hans W; Ying, Jinyong
2016-04-01
The nonlocal dielectric approach has led to new models and solvers for predicting electrostatics of proteins (or other biomolecules), but how to validate and compare them remains a challenge. To promote such a study, in this paper, two typical nonlocal dielectric models are revisited. Their analytical solutions are then found in the expressions of simple series for a dielectric sphere containing any number of point charges. As a special case, the analytical solution of the corresponding Poisson dielectric model is also derived in simple series, which significantly improves the well known Kirkwood's double series expansion. Furthermore, a convolution of one nonlocal dielectric solution with a commonly used nonlocal kernel function is obtained, along with the reaction parts of these local and nonlocal solutions. To turn these new series solutions into a valuable research tool, they are programed as a free fortran software package, which can input point charge data directly from a protein data bank file. Consequently, different validation tests can be quickly done on different proteins. Finally, a test example for a protein with 488 atomic charges is reported to demonstrate the differences between the local and nonlocal models as well as the importance of using the reaction parts to develop local and nonlocal dielectric solvers.
Weng, Liping; Van Riemsdijk, Willem H; Koopal, Luuk K; Hiemstra, Tjisse
2006-10-15
The LCD model (Ligand and Charge Distribution) has recently been proposed to describe the adsorption of humic substances to oxides, in which the CD-MUSIC model and the NICA model for ion binding to respectively oxides and humic substances are integrated. In this paper, the LCD model is improved by applying the ADAPT model (ADsorption and AdaPTation) to calculate the equilibrium distribution of the humic substances based on the change of the average chemical state of the particles. The improved LCD model is applied to calculate the adsorption of fulvic acid (Strichen) to goethite, in which it is assumed that the carboxylic type of groups of fulvic acid can form innersphere complexes with the surface sites. The charge of the carboxylic groups in the innersphere complexes is distributed between the 0- and d-plane, whereas the charge of the other carboxylic and phenolic groups is located in the d-plane. The average distribution of the carboxylic and phenolic groups among their various chemical states (carboxylic groups: innersphere complex, protonated and deprotonated; phenolic groups: protonated and deprotonated) depends on pH, ionic strength and loading, and are the outcome of the model. The calculation shows that the LCD model can describe sufficiently the effects of pH, ionic strength and loading on the adsorption of fulvic acid, using one adjustable parameter (logK (S,1)). The model calculations indicate that the chemical complexation between fulvic acid and goethite is the main driving force of the adsorption, while the electrostatic repulsion between the particles and the surface is the major limiting factor for further adsorption.
Gutiérrez, R; Caetano, R A; Woiczikowski, B P; Kubar, T; Elstner, M; Cuniberti, G
2009-05-22
We present a hybrid method based on a combination of classical molecular dynamics simulations, quantum-chemical calculations, and a model Hamiltonian approach to describe charge transport through biomolecular wires with variable lengths in presence of a solvent. The core of our approach consists in a mapping of the biomolecular electronic structure, as obtained from density-functional based tight-binding calculations of molecular structures along molecular dynamics trajectories, onto a low-dimensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuation effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the case of pG-pC and pA-pT DNA oligomers as paradigmatic cases and show that the DNA conformational fluctuations are essential in determining and supporting charge transport.
Development of a charge-transfer distribution model for stack simulation of solid oxide fuel cells
Onaka, H.; Iwai, H.; Kishimoto, M.; Saito, M.; Yoshida, H.; Brus, G.; Szmyd, J. S.
2016-09-01
An overpotential model for planar solid oxide fuel cells (SOFCs) is developed and applied to a stack numerical simulation. Charge-transfer distribution within the electrodes are approximated using an exponential function, based on which the Ohmic loss and activation overpotential are evaluated. The predicted current-voltage characteristics agree well with the experimental results, and also the overpotentials within the cell can reproduce the results obtained from a numerical analysis where the distribution of the charge-transfer current within the electrodes is fully solved. The proposed model is expected to be useful to maintain the accuracy of SOFC simulations when the cell components, consisting of anode, electrolyte and cathode, are simplified into one layer element.
Prieto, M.; Dudnik, O. V.; Sanchez, S.; Kurbatov, E. V.; Timakova, T. G.; Tejedor, J. I. G.; Titov, K. G.
2013-04-01
This report delves into the concept of the SIDRA instrument designed for the measurement of energetic fluxes of charged particles in space. It also presents the preliminary laboratory tests results of the breadboard model electronic units. The SIDRA instrument consists of a detector head made of high purity silicon and high performance scintillation detectors, analog and digital signal processing units, and it also includes a secondary power supply module. Preliminary results of Monte Carlo instrument simulation using the CERN GEANT4 tool are presented and the measured key specifications of charge-to-voltage converters, shapers and peak detectors are discussed. Finally, the performance of the digital processing unit with its software and the parameters of the instrument breadboard model, in particular mass, dimensions and power consumption are also presented.
An electric vehicle driving behavior model in the traffic system with a wireless charging lane
He, Jia; Huang, Hai-Jun; Yang, Hai; Tang, Tie-Qiao
2017-09-01
In this paper, a car-following model is proposed to study each EV's (electric vehicle) motion behavior near the WCL (wireless charging lane) and a lane-changing rule is designed to describe the EV's lane-changing behavior. Then, the car-following model and lane-changing rule are used to explore each EV's micro driving behavior in a two-lane system with a WCL. Finally, the impacts of the WCL on each EV's motion behavior are investigated. The numerical results show that each EV should run slowly on the WCL if it needs charge of electricity, that the EV's lane-changing behavior has great effects on the whole system, that the delay time caused by the WCL turns more prominent when the traffic turns heavy, and that lane-changing frequently occurs near the WCL (especially at the downstream of the WCL).
Magnetically charged regular black hole in a model of nonlinear electrodynamics
Ma, Meng-Sen
2015-01-01
We obtain a magnetically charged regular black hole in general relativity. The source to the Einstein field equations is nonlinear electrodynamic field in a physically reasonable model of nonlinear electrodynamics (NED). "Physically" here means the NED model is constructed on the basis of three conditions: the Maxwell asymptotic in the weak electromagnetic field limit; the presence of vacuum birefringence phenomenon; and satisfying the weak energy condition (WEC). In addition, we analyze the thermodynamic properties of the regular black hole in two ways. According to the usual black hole thermodynamics, we calculate the heat capacity at constant charge, from which we know the smaller black hole is more stable. We also employ the horizon thermodynamics to discuss the thermodynamic quantities, especially the heat capacity at constant pressure.
On Hierarchy, Charge Universality, and 4D Effective Theory in Randall-Sundrum Models
Benson, K
2004-01-01
We present a variant formulation of the Randall-Sundrum model which solves both the hierarchy and charge universality problems. We first critique the rationale for hierarchy solution and 4D effective interactions in the Randall-Sundrum model. We note its asymmetric treatment of matter and gravity in the warped braneworld background, leaving uncalibrated the particle scale; as well as its unconventional spatial attribution of integrated 4D effective gravity. Matter and massless gravitons both localize when branes form to warp spacetime; thus consistent accounting of induced 4D physics must track both particle and Planck scales through brane formation. We perform such self-consistent tracking in the warped Randall-Sundrum background, by treating matter as intrinsically extradimensional, on par with gravity, with a unified mass scale. We find this definite, self-consistent theory solves two major problems: the effective 4D theory shows robust hierarchy solution, and preserves charge universality. Our unified 5D ...
Form Factors and charge radii of heavy flavored mesons in a potential model
Das, T; Bordoloi, N S
2016-01-01
We report the results for charge radii of heavy flavored mesons ($D^+, D^0, D^+_s, B^+, B^0, B^0_s$) in a QCD model with the potential $V(r)=-4\\frac{\\alpha_s}{3r}+br+c$ by incorporating two scales $r^{short}$ and $r^{long}$ as an integration limit so that the perturbative procedure can be improved in a potential model. We also obtain the analytical expressions for Form Factors in terms of momentum transfer ($Q^2$). The obtained results are compared with our earlier works and with the other theoretical models.
Implications of Unitarity and Charge Breaking Minima in Left-Right Symmetric Model
Mondal, Tanmoy; Konar, Partha
2015-01-01
We examine the usefulness of the unitarity conditions in Left-Right symmetric model which can translate into giving a stronger constraint on the model parameters together with the criteria derived from vacuum stability and perturbativity. In this light, we demonstrate the bounds on the masses of the physical scalars present in the model and find the scenario where multiple scalar modes are in the reach of Large Hadron Collider. We also analyse the additional conditions that can come from charge breaking minima in this context.
A Boltzmann-weighted hopping model of charge transport in organic semicrystalline films
Kwiatkowski, Joe J.
2011-01-01
We present a model of charge transport in polycrystalline electronic films, which considers details of the microscopic scale while simultaneously allowing realistically sized films to be simulated. We discuss the approximations and assumptions made by the model, and rationalize its application to thin films of directionally crystallized poly(3-hexylthiophene). In conjunction with experimental data, we use the model to characterize the effects of defects in these films. Our findings support the hypothesis that it is the directional crystallization of these films, rather than their defects, which causes anisotropic mobilities. © 2011 American Institute of Physics.
Modeling of direct beam extraction for a high-charge-state fusion driver
Anderson, O. A.; Grant Logan, B.
A newly proposed type of multicharged ion source offers the possibility of an economically advantageous high-charge-state fusion driver. Multiphoton absorption in an intense uniform laser focus can give multiple charge states of high purity, simplifying or eliminating the need for charge-state separation downstream. Very large currents (hundreds of amperes) can be extracted from this type of source. Several arrangements are possible. For example, the laser plasma could be tailored for storage in a magnetic bucket, with beam extracted from the bucket. A different approach, described in this report, is direct beam extraction from the expanding laser plasma. We discuss extraction and focusing for the particular case of a 4.1 MV beam of Xe 16+ ions. The maximum duration of the beam pulse is limited by the total charge in the plasma, while the practical pulse length is determined by the range of plasma radii over which good beam optics can be achieved. The extraction electrode contains a solenoid for beam focusing. Our design studies were carried out first with an envelope code and then with a self-consistent particle code. Results from our initial model showed that hundreds of amperes could be extracted, but that most of this current missed the solenoid entrance or was intercepted by the wall and that only a few amperes were able to pass through. We conclude with an improved design which increases the surviving beam to more than 70 A.
Stochastic-hydrodynamic model of halo formation in charged particle beams
Directory of Open Access Journals (Sweden)
Nicola Cufaro Petroni
2003-03-01
Full Text Available The formation of the beam halo in charged particle accelerators is studied in the framework of a stochastic-hydrodynamic model for the collective motion of the particle beam. In such a stochastic-hydrodynamic theory the density and the phase of the charged beam obey a set of coupled nonlinear hydrodynamic equations with explicit time-reversal invariance. This leads to a linearized theory that describes the collective dynamics of the beam in terms of a classical Schrödinger equation. Taking into account space-charge effects, we derive a set of coupled nonlinear hydrodynamic equations. These equations define a collective dynamics of self-interacting systems much in the same spirit as in the Gross-Pitaevskii and Landau-Ginzburg theories of the collective dynamics for interacting quantum many-body systems. Self-consistent solutions of the dynamical equations lead to quasistationary beam configurations with enhanced transverse dispersion and transverse emittance growth. In the limit of a frozen space-charge core it is then possible to determine and study the properties of stationary, stable core-plus-halo beam distributions. In this scheme the possible reproduction of the halo after its elimination is a consequence of the stationarity of the transverse distribution which plays the role of an attractor for every other distribution.
Modeling of protein-anion exchange resin interaction for the human growth hormone charge variants.
Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E
2015-12-01
Modeling ion exchange chromatography (IEC) behavior has generated significant interest because of the wide use of IEC as an analytical technique as well as a preparative protein purification process; indeed there is a need for better understanding of what drives the unique behavior of protein charge variants. We hypothesize that a complex protein molecule, which contains both hydrophobic and charged moieties, would interact strongly with an in silico designed resin through charged electrostatic patches on the surface of the protein. In the present work, variants of recombinant human growth hormone that mimic naturally-occurring deamidation products were produced and characterized in silico. The study included these four variants: rhGH, N149D, N152D, and N149D/N152D. Poisson-Boltzmann calculations were used to determine surface electrostatic potential. Metropolis Monte Carlo simulations were carried out with the resulting variants to simulate IEC systems, examining the free energy of the interaction of the protein with an in silico anion exchange column represented by polylysine polypeptide. The results show that the charge variants have different average binding energies and the free energy of interaction can be used to predict the retention time for the different variants.
Energy Technology Data Exchange (ETDEWEB)
Yigit, Cemil; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, 14109 Berlin (Germany); Helmholtz Virtual Institute “Multifunctional Biomaterials for Medicine,” 14513 Teltow (Germany); Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin (Germany); Heyda, Jan [Department of Physical Chemistry, University of Chemistry and Technology, Prague, 166 28 Praha 6 (Czech Republic)
2015-08-14
We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.
Biquaternionic Model of Electro-Gravimagnetic Field, Charges and Currents. Law of Inertia
Alexeyeva, Lyudmila
2016-01-01
One the base of Maxwell and Dirac equations the one biquaternionic model of electro-gravimagnetic (EGM) fields is considered. The closed system of biquaternionic wave equations is constructed for determination of free system of electric and gravimagnetic charges and currents and generated by them EGM-field. By using generalized functions theory the fundamental and regular solutions of this system are determined and some of them are considered (spinors, plane waves, shock EGMwaves and others). The properties of these solutions are investigated.
Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium
Kiss, Péter T.; Baranyai, András
2012-11-01
We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS/G2, COS/G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004), 10.1063/1.1805516], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003), 10.1063/1.1598191], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006), 10.1016/j.cplett.2005.10.135], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012), 10.1063/1.3692602] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011), 10.1063/1.3670962], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012), 10.1063/1.4767063]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.
Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium.
Kiss, Péter T; Baranyai, András
2012-11-21
We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS∕G2, COS∕G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004)], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003)], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012)] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011)], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012)]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.
Current mixing and properties of vector bosons in preon model with preonic charge
Energy Technology Data Exchange (ETDEWEB)
Senju, Hirofumi (Nagoya Municipal Women' s Coll. (Japan))
1994-09-01
In the preon model with preonic charge, new vector boson which can mix with the photon exists. On the basis of the current mixing model, its properties are studied. Cross sections of e[sup +]e[sup -] [yields] U boson pair and of [iota][sub s]-nucleus scattering are given. It will be also shown that, if the new vector boson is sufficiently heavy (say [approx] 500 GeV), the success of the standard model at the LEP level is naturally reproduced. Small deviations from the standard model are predicted in a definite way, which seems to be rather supported by the data. Our model leads to lighter W boson than the standard model does and to positive [epsilon][sub b] parameter in contrast to the standard model. (author).
Current Mixing and Properties of Vector Bosons in Preon Model with Preonic Charge
Senju, H.
1994-09-01
In the preon model with preonic charge, new vector boson which can mix with the photon exists. On the basis of the current mixing model, its properties are studied. Cross sections of e+e- --> U boson pair and of ls-nucleus scattering are given. It will be also shown that, if the new vector boson is sufficiently heavy (say ~500 GeV), the success of the standard model at the LEP level is naturally reproduced. Small deviations from the standard model are predicted in a definite way, which seems to be rather supported by the data. Our model leads to lighter W boson than the standard model does and to positive ɛb parameter in contrast to the standard model.
Vega, C; Abascal, J L F; Conde, M M; Aragones, J L
2009-01-01
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analyzed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and critical temperature; 2. surface tension; 3. densities of the different solid structures of water (ices); 4. phase diagram; 5. melting-point properties; 6. maximum in the density of water at room pressure and thermal coefficients alpha and KT; 7. structure of liquid water and ice; 8. equation of state at high pressures; 9. self-diffusion coefficient; 10. dielectric constant. For each property, the performance of each model is analyzed in detail with a critical discussion of the possible reason of the success or failure of the model. A final judgement on the quality of these models is provided. TIP4P/2005 provides the best description of almost all properties of the list, the only exception being the dielectric constant. In second position, TIP5P and TIP4P yield a similar performance overall, and the last place with the poorest description of the water properties is provided by TIP3P. The ideas leading to the proposal and design of the TIP4P/2005 are also discussed in detail. TIP4P/2005 is probably close to the best description of water that can be achieved with a non-polarizable model described by a single Lennard-Jones (LJ) site and three charges.
A stepped leader model for lightning including charge distribution in branched channels
Energy Technology Data Exchange (ETDEWEB)
Shi, Wei; Zhang, Li [School of Electrical Engineering, Shandong University, Jinan 250061 (China); Li, Qingmin, E-mail: lqmeee@ncepu.edu.cn [Beijing Key Lab of HV and EMC, North China Electric Power University, Beijing 102206 (China); State Key Lab of Alternate Electrical Power System with Renewable Energy Sources, Beijing 102206 (China)
2014-09-14
The stepped leader process in negative cloud-to-ground lightning plays a vital role in lightning protection analysis. As lightning discharge usually presents significant branched or tortuous channels, the charge distribution along the branched channels and the stochastic feature of stepped leader propagation were investigated in this paper. The charge density along the leader channel and the charge in the leader tip for each lightning branch were approximated by introducing branch correlation coefficients. In combination with geometric characteristics of natural lightning discharge, a stochastic stepped leader propagation model was presented based on the fractal theory. By comparing simulation results with the statistics of natural lightning discharges, it was found that the fractal dimension of lightning trajectory in simulation was in the range of that observed in nature and the calculation results of electric field at ground level were in good agreement with the measurements of a negative flash, which shows the validity of this proposed model. Furthermore, a new equation to estimate the lightning striking distance to flat ground was suggested based on the present model. The striking distance obtained by this new equation is smaller than the value estimated by previous equations, which indicates that the traditional equations may somewhat overestimate the attractive effect of the ground.
Mesta, M.; Schaefer, C.; de Groot, J.; Cottaar, J.; Coehoorn, R.; Bobbert, P. A.
2013-11-01
Understanding of stationary charge transport in disordered organic semiconductors has matured during recent years. However, charge-carrier relaxation in nonstationary situations is still poorly understood. Such relaxation can be studied in dark injection experiments, in which the bias applied over an unilluminated organic semiconductor device is abruptly increased. The resulting transient current reveals both charge-carrier transport and relaxation characteristics. We performed such experiments on hole-only devices of a polyfluorene-based organic semiconductor. Modeling the dark injection by solving a one-dimensional master equation using the equilibrium carrier mobility leads to a too-slow current transient, since this approach does not account for carrier relaxation. Modeling by solving a three-dimensional time-dependent master equation does take into account all carrier transport and relaxation effects. With this modeling, the time scale of the current transient is found to be in agreement with experiment. With a disorder strength somewhat smaller than extracted from the temperature-dependent stationary current-voltage characteristics, also the shape of the experimental transients is well described.
Solar lanterns for domestic lighting in India: Viability of central charging station model
Energy Technology Data Exchange (ETDEWEB)
Chaurey, A., E-mail: akanksha@teri.res.i [TERI, Darbari Seth Block, Habitat Place, Lodhi Road, New Delhi 110003 (India); Kandpal, T.C., E-mail: tarak@ces.iitd.ernet.i [Centre for Energy Studies, Indian Institute of Technology, Hauz Khas, New Delhi 110016 (India)
2009-11-15
About 68 million households in India rely on kerosene as a fuel for domestic lighting. Kerosene-based lighting devices, not only for poor quality of light, but also for the risks of indoor air pollution and fire hazards, etc. are not a desired option for domestic lighting purposes. Solar lantern is a better alternative in terms of its quality of illumination, durability and versatility of use. The dissemination model for solar lantern in India has so far been based on cash sales with or without the incentive of capital subsidy. This paper analyses several dissemination models including rental and fee-for-service based on centralized solar charging station concept for CFL- and LED-based designs of solar lanterns available in India. The basis of comparison is the acceptable daily costs or rental to the user as well as to the owner of the charging station. Further, the paper studies the impact of likely escalation in kerosene price on the acceptable daily rental and estimates the amount of subsidy required to make the charging station model viable for disseminating solar lanterns among rural households.
Solar lanterns for domestic lighting in India. Viability of central charging station model
Energy Technology Data Exchange (ETDEWEB)
Chaurey, A. [TERI, Darbari Seth Block, Habitat Place, Lodhi Road, New Delhi 110003 (India); Kandpal, T.C. [Centre for Energy Studies, Indian Institute of Technology, Hauz Khas, New Delhi 110016 (India)
2009-11-15
About 68 million households in India rely on kerosene as a fuel for domestic lighting. Kerosene-based lighting devices, not only for poor quality of light, but also for the risks of indoor air pollution and fire hazards, etc. are not a desired option for domestic lighting purposes. Solar lantern is a better alternative in terms of its quality of illumination, durability and versatility of use. The dissemination model for solar lantern in India has so far been based on cash sales with or without the incentive of capital subsidy. This paper analyses several dissemination models including rental and fee-for-service based on centralized solar charging station concept for CFL- and LED-based designs of solar lanterns available in India. The basis of comparison is the acceptable daily costs or rental to the user as well as to the owner of the charging station. Further, the paper studies the impact of likely escalation in kerosene price on the acceptable daily rental and estimates the amount of subsidy required to make the charging station model viable for disseminating solar lanterns among rural households. (author)
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.
Characterization and dynamic charge dependent modeling of conducting polymer trilayer bending
Farajollahi, Meisam; Sassani, Farrokh; Naserifar, Naser; Fannir, Adelyne; Plesse, Cédric; Nguyen, Giao T. M.; Vidal, Frédéric; Madden, John D. W.
2016-11-01
Trilayer bending actuators are charge driven devices that have the ability to function in air and provide large mechanical amplification. The electronic and mechanical properties of these actuators are known to be functions of their charge state making prediction of their responses more difficult when they operate over their full range of deformation. In this work, a combination of state space representation and a two-dimensional RC transmission line model are used to implement a nonlinear time variant model for conducting polymer-based trilayer actuators. Electrical conductivity and Young’s modulus of electromechanically active PEDOT conducting polymer containing films as a function of applied voltage were measured and incorporated into the model. A 16% drop in Young’s modulus and 24 times increase in conductivity are observed by oxidizing the PEDOT. A closed form formulation for radius of curvature of trilayer actuators considering asymmetric and location dependent Young’s modulus and conductivity in the conducting polymer layers is derived and implemented in the model. The nonlinear model shows the capability to predict the radius of curvature as a function of time and position with reasonable consistency (within 4%). The formulation is useful for general trilayer configurations to calculate the radius of curvature as a function of time. The proposed electrochemical modeling approach may also be useful for modeling energy storage devices.
Analysis of Computational Models of Shaped Charges for Jet Formation and Penetration
Haefner, Jonah; Ferguson, Jim
2016-11-01
Shaped charges came into use during the Second World War demonstrating the immense penetration power of explosively formed projectiles and since has become a tool used by nearly every nation in the world. Penetration is critically dependent on how the metal liner is collapsed into a jet. The theory of jet formation has been studied in depth since the late 1940s, based on simple models that neglect the strength and compressibility of the metal liner. Although attempts have been made to improve these models, simplifying assumptions limit the understanding of how the material properties affect the jet formation. With a wide range of material and strength models available for simulation, a validation study was necessary to guide code users in choosing models for shaped charge simulations. Using PAGOSA, a finite-volume Eulerian hydrocode designed to model hypervelocity materials and strong shock waves developed by Los Alamos National Laboratory, and experimental data, we investigated the effects of various equations of state and material strength models on jet formation and penetration of a steel target. Comparing PAGOSA simulations against modern experimental data, we analyzed the strengths and weaknesses of available computational models. LA-UR-16-25639 Los Alamos National Laboratory.
Kinetic Modeling of the Neutral Gas, Ions, and Charged Dust in Europa's Exosphere
Tenishev, V.; Borovikov, D.; Rubin, M.; Jia, X.; Combi, M. R.
2015-12-01
The interaction of the Jovian magnetosphere with Europa has been a subject of active research during the last few decades both through in-situ and remote sensing observations as well as theoretical considerations. Linking the magnetosphere and the moon's surface and interior, Europa's exosphere has become one of the primary objects of study in the field. Understanding the physical processes occurring in the exosphere and its chemical composition is required for the understanding of the interaction between Europa and Jupiter. Europa's surface-bound exosphere originates mostly from ion sputtering of the water ice surface. Minor neutral species and ions of exospheric origin are produced via photolytic and electron impact reactions. The interaction of the Jovian magnetosphere and Europa affects the exospheric population of both neutrals and ions via source and loss processes. Moreover, the Lorentz force causes the newly created exospheric ions to move preferably aligned with the magnetic field lines. Contrary to the ions, heavier and slow-moving charged dust grains are mostly affected by gravity and the electric field component of the Lorentz force. As a result, escaping dust forms a narrow tail aligned in the direction of the convection electric field. Here we present results of a kinetic model of the neutral species (H2O, OH, O2, O, and H), ions (O+, O2+, H+, H2+, H2O+, and OH+), and neutral and charged dust in Europa's exosphere. In our model H2O and O2 are produced via sputtering and other exospheric neutral and ions species are produced via photolytic and electron impact reactions. For the charged dust we compute the equilibrium grain charge by balancing the electron and ion collecting currents according to the local plasma flow conditions at the grain's location. For the tracking of the ions, charged dust, and the calculation of the grains' charge we use plasma density and velocity, and the magnetic field derived from our multi-fluid MHD model of Europa
Baker, Charles; Butler, Dan; Ku, Jentung; Grob, Eric; Swanson, Ted; Nikitkin, Michael; Paquin, Krista C. (Technical Monitor)
2001-01-01
Two loop heat pipes (LHPs) are to be used for tight thermal control of the Geoscience Laser Altimeter System (GLAS) instrument, planned for flight in late 2001. The LHPs are charged with Propylene as a working fluid. One LHP will be used to transport 110 W from a laser a radiator, the other will transport 190 W from electronic boxes to a separate radiator. The application includes a large amount of thermal mass in each LHP system and low initial startup powers. This along with some non-ideal flight design compromises, such as a less than ideal charge level for this design concept with a symmetrical secondary wick, lead to inadequate performance of the flight LHPs during the flight thermal vacuum test in October of 2000. This presentation focuses on identifying; the sources of the flight test difficulties by modifying the charge and test setup of the successfully tested Development Model Loop Heat Pipe (DM LHP). While very similar to the flight design, the DM L14P did have several significant difference in design and method of testing. These differences were evaluated for affect on performance by conforming the DM LHP to look more like the flight units. The major difference that was evaluated was the relative fill level of the working fluid within the concentrically design LHP compensation chamber. Other differences were also assessed through performance testing including starter heater size and "hot biasing" of major interior components. Performance was assessed with respect to startup, low power operation, conductance, and control heater power. The results of the testing showed that performance improves as initial charge increases, and when the starter heater is made smaller. The "hot biasing" of the major components did not appear to have a detrimental effect. As a result of test results of the DM LHP, modifications are being made to the flight units to increase the fluid charge and increase the watt-density of the starter heater.
Wan, Li; Xu, Shixin; Liao, Maijia; Liu, Chun; Sheng, Ping
2014-01-01
In this work, we treat the Poisson-Nernst-Planck (PNP) equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB) equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the "charge regulation" behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO) effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied electric field, a
Cagil, Ayse
2010-01-01
In this work pair productions of charged and doubly charged scalars in the framework of littlest Higgs model at $e^+e^-$ colliders are studied. In the allowed parameter space of the littlest Higgs model, the production rates of the scalar pairs are calculated. It is obtained that pair productions of charged and doubly charged scalars are reachable at $e^+ e^-$ colliders with energy $\\sqrt{S}\\geq 1.7TeV$. Using the lepton flavor violating decays of charged scalars calculated in literature, final state analysis is done for pair production processes. This analysis show that depending on the model parameters, lepton number and lepton flavor violations can be observed free from any backgrounds.
Continuous surface charge polarizable continuum models of solvation. I. General formalism.
Scalmani, Giovanni; Frisch, Michael J
2010-03-21
Continuum solvation models are appealing because of the simplified yet accurate description they provide of the solvent effect on a solute, described either by quantum mechanical or classical methods. The polarizable continuum model (PCM) family of solvation models is among the most widely used, although their application has been hampered by discontinuities and singularities arising from the discretization of the integral equations at the solute-solvent interface. In this contribution we introduce a continuous surface charge (CSC) approach that leads to a smooth and robust formalism for the PCM models. We start from the scheme proposed over ten years ago by York and Karplus and we generalize it in various ways, including the extension to analytic second derivatives with respect to atomic positions. We propose an optimal discrete representation of the integral operators required for the determination of the apparent surface charge. We achieve a clear separation between "model" and "cavity" which, together with simple generalizations of modern integral codes, is all that is required for an extensible and efficient implementation of the PCM models. Following this approach we are now able to introduce solvent effects on energies, structures, and vibrational frequencies (analytical first and second derivatives with respect to atomic coordinates), magnetic properties (derivatives with respect of magnetic field using GIAOs), and in the calculation more complex properties like frequency-dependent Raman activities, vibrational circular dichroism, and Raman optical activity.
Kumar, Vijesh; Leweke, Samuel; von Lieres, Eric; Rathore, Anurag S
2015-12-24
Ion-exchange chromatography (IEX) is universally accepted as the optimal method for achieving process scale separation of charge variants of a monoclonal antibody (mAb) therapeutic. These variants are closely related to the product and a baseline separation is rarely achieved. The general practice is to fractionate the eluate from the IEX column, analyze the fractions and then pool the desired fractions to obtain the targeted composition of variants. This is, however, a very cumbersome and time consuming exercise. A mechanistic model that is capable of simulating the peak profile will be a much more elegant and effective way to make a decision on the pooling strategy. This paper proposes a mechanistic model, based on the general rate model, to predict elution peak profile for separation of the main product from its variants. The proposed approach uses inverse fit of process scale chromatogram for estimation of model parameters using the initial values that are obtained from theoretical correlations. The packed bed column has been modeled along with the chromatographic system consisting of the mixer, tubing and detectors as a series of dispersed plug flow and continuous stirred tank reactors. The model uses loading ranges starting at 25% to a maximum of 70% of the loading capacity and hence is applicable to process scale separations. Langmuir model has been extended to include the effects of salt concentration and temperature on the model parameters. The extended Langmuir model that has been proposed uses one less parameter than the SMA model and this results in a significant ease of estimating the model parameters from inverse fitting. The proposed model has been validated with experimental data and has been shown to successfully predict peak profile for a range of load capacities (15-28mg/mL), gradient lengths (10-30CV), bed heights (6-20cm), and for three different resins with good accuracy (as measured by estimation of residuals). The model has been also
The thermal-wave model: A Schroedinger-like equation for charged particle beam dynamics
Fedele, Renato; Miele, G.
1994-01-01
We review some results on longitudinal beam dynamics obtained in the framework of the Thermal Wave Model (TWM). In this model, which has recently shown the capability to describe both longitudinal and transverse dynamics of charged particle beams, the beam dynamics is ruled by Schroedinger-like equations for the beam wave functions, whose squared modulus is proportional to the beam density profile. Remarkably, the role of the Planck constant is played by a diffractive constant epsilon, the emittance, which has a thermal nature.
State of charge modeling of lithium-ion batteries using dual exponential functions
Kuo, Ting-Jung; Lee, Kung-Yen; Huang, Chien-Kang; Chen, Jau-Horng; Chiu, Wei-Li; Huang, Chih-Fang; Wu, Shuen-De
2016-05-01
A mathematical model is developed by fitting the discharging curve of LiFePO4 batteries and used to investigate the relationship between the state of charge and the closed-circuit voltage. The proposed mathematical model consists of dual exponential terms and a constant term which can fit the characteristics of dual equivalent RC circuits closely, representing a LiFePO4 battery. One exponential term presents the stable discharging behavior and the other one presents the unstable discharging behavior and the constant term presents the cut-off voltage.
Scale-model charge-transfer technique for measuring enhancement factors
Kositsky, J.; Nanevicz, J. E.
1991-01-01
Determination of aircraft electric field enhancement factors is crucial when using airborne field mill (ABFM) systems to accurately measure electric fields aloft. SRI used the scale model charge transfer technique to determine enhancement factors of several canonical shapes and a scale model Learjet 36A. The measured values for the canonical shapes agreed with known analytic solutions within about 6 percent. The laboratory determined enhancement factors for the aircraft were compared with those derived from in-flight data gathered by a Learjet 36A outfitted with eight field mills. The values agreed to within experimental error (approx. 15 percent).
Varakin, A I; Mazur, V V; Arkhipova, N V; Serianov, Iu V
2009-01-01
Mathematical models of the transfer of charged macromolecules have been constructed on the basis of the classical equations of electromigration diffusion of Helmholtz-Smolukhovskii, Goldman, and Goldman-Hodgkin-Katz. It was shown that ion transfer in placental (mimicking lipid-protein barriers) and muscle barriers occurs by different mechanisms. In placental barriers, the electromigration diffusion occurs along lipid-protein channels formed due to the conformational deformation of phospholipid and protein molecules with the coefficients of diffusion D = (2.6-3.6) x 10(-8) cm2/s. The transfer in muscle barriers is due to the migration across charged interfibrillar channels with the negative diffusion activation energy, which is explained by changes in the structure of muscle fibers and expenditures of thermal energy for the extrusion of Cl- from channel walls with the diffusion coefficient D = (6.0-10.0) x 10(-6) cm2/s.
Single Production of Doubly Charged Higgs Boson via e7 Collision in Higgs Triplet Model
Institute of Scientific and Technical Information of China (English)
苏雪松; 岳崇兴; 张娇; 王珏
2011-01-01
The Higgs triplet model （HTM） predicts the existence of a pair of doubly charged Higgs bosons H±±. Single production of H±± via e7 collision at the next generation e＋ e- International Linear Collider （ILC） and the Large Hadron electron Collider （LHeC） is considered. The numerical results show that the production cross sections are very sensitive to the neutrino oscillation parameters. Their values for the inverted hierarchy mass spectrum are larger than those for the normal hierarchy mass spectrum at these two kinds of collider experiments. With reasonable values of the relevant free parameters, the possible signals of the doubly charged Higgs bosons predicted by the HTM might be detected in future ILC experiments.
Multiplicity of pre-scission charged particle emission by a statistical model
Energy Technology Data Exchange (ETDEWEB)
Matsuse, Takehiro [Shinshu Univ., Ueda, Nagano (Japan). Faculty of Textile Science and Technology
1996-03-01
With introducing the limitation (E{sub cut-off}) not to excite all statistically permitted scission parts in the phase integral at the scission point, we try to reproduce the multiplicity of pre-scission charged particle emission of 86 Kr (E{sub lab}=890 MeV)+{sup 27}Al by the cascade calculation of the extended Hauser-Feshbach method (EHM). The physical image is explained from a point of view of the life time for the statistical model of the compound nuclei. When E{sub cut-off} parameter is bout 80 MeV, the cross section of scission and the loss of pre-scission charged particle seemed to be reproduced. The average pre-scission time is about 1.7 x 10{sup -20} sec. The essential problem of the life time of compound nuclei is explained. (S.Y.)
Singularity-free model of electrically charged fermionic particles and gauged Q-balls
Dzhunushaliev, Vladimir; Zloshchastiev, Konstantin G
2016-01-01
We propose a model of an electrically charged fermion as a regular localized solution of electromagnetic and spinor fields interacting with a physical vacuum, which is phenomenologically described as a logarithmic superfluid. We analytically study the asymptotic behavior of the solution, thus numerically obtaining its form. The solution has physically plausible properties, such as finite size, self-energy, total charge and mass. In the case of spherical symmetry, its electric field obeys the Coulomb asymptotics at large distances from its core. It is shown that the observable rest mass of the fermion arises as a result of interaction of the fields with the physical vacuum. The spinor and scalar field components of the solution decay exponentially outside the core; therefore they can be regarded as internal degrees of freedom which can only be probed at sufficiently large scales of energy and momentum. Apart from conventional Fermi particles, our solution can find applications in a theory of exotic localized o...
Signals induced by charge-trapping in EDELWEISS FID detectors: analytical modeling and applications
Arnaud, Q; Augier, C; Benoît, A; Bergé, L; Billard, J; Blümer, J; de Boissière, T; Broniatowski, A; Camus, P; Cazes, A; Chapellier, M; Charlieux, F; Dumoulin, L; Eitel, K; Foerster, N; Fourches, N; Gascon, J; Giuliani, A; Gros, M; Hehn, L; Heuermann, G; Juillard, A; De Jésus, M; Kleifges, M; Kozlov, V; Kraus, H; Kudryavtsev, V A; Kéfélian, C; Le-Sueur, H; Lin, J; Marnieros, S; Navick, X -F; Nones, C; Olivieri, E; Pari, P; Paul, B; Piro, M -C; Poda, D; Queguiner, E; Rozov, S; Sanglard, V; Schmidt, B; Scorza, S; Siebenborn, B; Tcherniakhovski, D; Vagneron, L; Weber, M; Yakushev, E
2016-01-01
The EDELWEISS-III direct dark matter search experiment uses cryogenic HP-Ge detectors Fully covered with Inter-Digitized electrodes (FID). They are operated at low fields ($<1\\;\\mathrm{V/cm}$), and as a consequence charge-carrier trapping significantly affects both the ionization and heat energy measurements. This paper describes an analytical model of the signals induced by trapped charges in FID detectors based on the Shockley-Ramo theorem. It is used to demonstrate that veto electrodes, initially designed for the sole purpose of surface event rejection, can be used to provide a sensitivity to the depth of the energy deposits, characterize the trapping in the crystals, perform heat and ionization energy corrections and improve the ionization baseline resolutions. These procedures are applied successfully to actual data.
Johansson, Mikael P; Sundholm, Dage
2004-02-15
We recently performed detailed analyses of the electronic structure of low-spin iron porphyrins using density-functional theory (DFT). Both the spin-density distributions of the oxidized, ferric forms, as well as the changes in total charge density upon reduction to the ferrous forms have been explored. Here, we compare the DFT results with wave-function theory, more specifically, with the approximate singles and doubles coupled-cluster method (CC2). Different spin states are considered by studying representative models of low spin, intermediate spin, and high spin species. The CC2 calculations corroborate the DFT results; the spin density exhibits the same amount of molecular spin polarization, and the charge delocalization is of comparable magnitude. Slight differences in the descriptions are noted and discussed.
Phase diagram of the restricted primitive model: charge-ordering instability
Directory of Open Access Journals (Sweden)
O.V.Patsahan
2004-01-01
Full Text Available We study the phase behaviour of the restricted primitive model (RPM using a microscopic approach based on the method of collective variables with a reference system. Starting from the Hamiltonian of the RPM we derive the functional of the grand partition function given in terms of the two collective variables: the collective variables ρk and ck describing fluctuations of the total number density and charge density, respectively. Within the framework of the Gaussian approximation we found the boundary of stability with respect to fluctuations of the charge density. It is shown that due to the approximated character of the theory the boundary of stability is very sensitive to the particular choice of the long-range part of potential inside the hard core. This point is discussed in more detail.
Prediction Model of Battery State of Charge and Control Parameter Optimization for Electric Vehicle
Directory of Open Access Journals (Sweden)
Bambang Wahono
2015-07-01
Full Text Available This paper presents the construction of a battery state of charge (SOC prediction model and the optimization method of the said model to appropriately control the number of parameters in compliance with the SOC as the battery output objectives. Research Centre for Electrical Power and Mechatronics, Indonesian Institute of Sciences has tested its electric vehicle research prototype on the road, monitoring its voltage, current, temperature, time, vehicle velocity, motor speed, and SOC during the operation. Using this experimental data, the prediction model of battery SOC was built. Stepwise method considering multicollinearity was able to efficiently develops the battery prediction model that describes the multiple control parameters in relation to the characteristic values such as SOC. It was demonstrated that particle swarm optimization (PSO succesfully and efficiently calculated optimal control parameters to optimize evaluation item such as SOC based on the model.
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.
Murad, Mohammad Hassan
2014-01-01
In this work some families of relativistic anisotropic charged fluid spheres have been obtained by solving Einstein-Maxwell field equations with preferred form of one of the metric potentials, a suitable forms of electric charge distribution and pressure anisotropy functions. The resulting equation of state (EOS) of the matter distribution has been obtained. Physical analysis shows that the relativistic stellar structure for matter distribution 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 (e.g. electrically charged bare strange stars). These models permit a simple method of systematically fixing bounds on the maximum possible mass of cold compact electrically charged self-bound stars. It has been demonstrated numerically that the maximum compactness and mass increase in the presence of electric field and anisotropic pressures. Based on the a...
Energy Technology Data Exchange (ETDEWEB)
Vittone, E., E-mail: ettore.vittone@unito.it [Department of Physics, NIS Research Centre and CNISM, University of Torino, via P. Giuria 1, 10125 Torino (Italy); Pastuovic, Z. [Centre for Accelerator Science (ANSTO), Locked bag 2001, Kirrawee DC, NSW 2234 (Australia); Breese, M.B.H. [Centre for Ion Beam Applications (CIBA), Department of Physics, National University of Singapore, Singapore 117542 (Singapore); Garcia Lopez, J. [Centro Nacional de Aceleradores (CNA), Sevilla University, J. Andalucia, CSIC, Av. Thomas A. Edison 7, 41092 Sevilla (Spain); Jaksic, M. [Department for Experimental Physics, Ruder Boškovic Institute (RBI), P.O. Box 180, 10002 Zagreb (Croatia); Raisanen, J. [Department of Physics, University of Helsinki, Helsinki 00014 (Finland); Siegele, R. [Centre for Accelerator Science (ANSTO), Locked bag 2001, Kirrawee DC, NSW 2234 (Australia); Simon, A. [International Atomic Energy Agency (IAEA), Vienna International Centre, P.O. Box 100, 1400 Vienna (Austria); Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), Debrecen (Hungary); Vizkelethy, G. [Sandia National Laboratories (SNL), PO Box 5800, Albuquerque, NM (United States)
2016-04-01
Highlights: • We study the electronic degradation of semiconductors induced by ion irradiation. • The experimental protocol is based on MeV ion microbeam irradiation. • The radiation induced damage is measured by IBIC. • The general model fits the experimental data in the low level damage regime. • Key parameters relevant to the intrinsic radiation hardness are extracted. - Abstract: This paper investigates both theoretically and experimentally the charge collection efficiency (CCE) degradation in silicon diodes induced by energetic ions. Ion Beam Induced Charge (IBIC) measurements carried out on n- and p-type silicon diodes which were previously irradiated with MeV He ions show evidence that the CCE degradation does not only depend on the mass, energy and fluence of the damaging ion, but also depends on the ion probe species and on the polarization state of the device. A general one-dimensional model is derived, which accounts for the ion-induced defect distribution, the ionization profile of the probing ion and the charge induction mechanism. Using the ionizing and non-ionizing energy loss profiles resulting from simulations based on the binary collision approximation and on the electrostatic/transport parameters of the diode under study as input, the model is able to accurately reproduce the experimental CCE degradation curves without introducing any phenomenological additional term or formula. Although limited to low level of damage, the model is quite general, including the displacement damage approach as a special case and can be applied to any semiconductor device. It provides a method to measure the capture coefficients of the radiation induced recombination centres. They can be considered indexes, which can contribute to assessing the relative radiation hardness of semiconductor materials.
Phase Transition in the Higgs Model of Scalar Fields with Electric and Magnetic Charges
Laperashvili, L V
2001-01-01
Using a one-loop renormalization group improvement for the effective potential in the Higgs model of electrodynamics with electrically and magnetically charged scalar fields, we argue for the existence of a triple (critical) point in the phase diagram ($\\lambda_{run}, g_{run}^4$), where $\\lambda_{run}$ is the renormalised running selfinteraction constant of the Higgs scalar monopoles and $g_{run}$ is their running magnetic charge. This triple point is a boundary point of three first-order phase transitions in the dual sector of the Higgs scalar electrodynamics: The "Coulomb" and two confinement phases meet together at this critical point. Considering the arguments for the one-loop approximation validity in the region of parameters around the triple point A we have obtained the following triple point values of the running couplings: $(\\lambda_{(A)}, g^2_{(A)})\\approx(-13.4; 18.6)$, which are independent of the electric charge influence and two-loop corrections to $g^2_{run}$ with high accuracy of deviations. A...
Charged-particle rapidity density in Au+Au collisions in a quark combination model
Shao, Feng-Lan; Yao, Tao; Xie, Qu-Bing
2007-03-01
Rapidity/pseudorapidity densities for charged particles and their centrality, rapidity, and energy dependence in Au+Au collisions at the Relativistic Heavy Ion Collider are studied in a quark combination model. Using a Gaussian-type rapidity distribution for constituent quarks as a result of Landau hydrodynamic evolution, the data at sNN=130,200 GeV at various centralities in full pseudorapidity range are well described, and the charged-particle multiplicities are reproduced as functions of the number of participants. The energy dependence of the shape of the dNch/dη distribution is also described at various collision energies sNN=200,130,62.4 GeV in central collisions with same value of parameters except 19.6 GeV. The calculated rapidity distributions and yields for the charged pions and kaons in central Au+Au collisions at sNN=200 GeV are compared with experimental data of the BRAHMS Collaboration.
A PREDICTING MODEL OF THE LIMITING FLUX FOR THE CHARGED SOLUTE IN ULTRAFILTRATION PROCESS
Institute of Scientific and Technical Information of China (English)
LUO Ming-liang; GUO Yan; PU Chun-sheng; LU Feng-ji
2004-01-01
In the process of ultrafiltration , the occur-rence of the limiting flux is elucidated with the formation of a cake(gel) layer on the membrane surface. Before cake formation, the pressure drop on the concentration polarization layer, as well as the permeate flux, increases with the applied pressure. The pressure drop on the concentration polarization layer, however, will no longer change with the applied pressure after the formation of the cake layer. The limiting flux will be obtained if the hydrodynamic conditions in the filtration channel are not affected by the cake layer. A mathematics model for predicting the limiting flux for the charged solute in ultrafiltration is developed. In this model, a repulsive electric force is taken into account in addition to convection and diffusion when the solute is carrying the same charge as the membrane material. A procedure to correlate the model with experimental ultrafiltration data is also present. The results show that a model in this paper is developed on a more realistic perception of the ultrafiltration system and the predicting data agrees well with experimental data.
Kim, Myung-Hee Y.; Cucinotta, Francis A.; Zeitlin, Cary; Hassler, Donald M.; Ehresmann, Bent; Rafkin, Scot C. R.; Wimmer-Schweingruber, Robert F.; Boettcher, Stephan; Boehm, Eckart; Guo, Jingnan;
2014-01-01
Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Radiation Assessment Detector (RAD) on the Curiosity rover since August 2012. RAD is a particle detector that measures the energy spectrum of charged particles (10 to approx. 200 MeV/u) and high energy neutrons (approx 8 to 200 MeV). The data obtained on the surface of Mars for 300 sols are compared to the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used. For describing the daily column depth of atmosphere, daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station (REMS) are implemented into transport calculations. Particle flux at RAD after traversing varying depths of atmosphere depends on the slant angles, and the model accounts for shielding of the RAD "E" dosimetry detector by the rest of the instrument. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and suggest that future radiation environments on Mars can be predicted accurately. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios
Feasibility Study of a Solar-Powered Electric Vehicle Charging Station Model
Directory of Open Access Journals (Sweden)
Bin Ye
2015-11-01
Full Text Available In China, the power sector is currently the largest carbon emitter and the transportation sector is the fastest-growing carbon emitter. This paper proposes a model of solar-powered charging stations for electric vehicles to mitigate problems encountered in China’s renewable energy utilization processes and to cope with the increasing power demand by electric vehicles for the near future. This study applies the proposed model to Shenzhen City to verify its technical and economic feasibility. Modeling results showed that the total net present value of a photovoltaic power charging station that meets the daily electricity demand of 4500 kWh is $3,579,236 and that the cost of energy of the combined energy system is $0.098/kWh. In addition, the photovoltaic powered electric vehicle model has pollutant reduction potentials of 99.8%, 99.7% and 100% for carbon dioxide, sulfur dioxide, and nitrogen oxides, respectively, compared with a traditional gasoline-fueled car. Sensitivity analysis results indicated that interest rate has a relatively strong influence on COE (Cost of Energy. An increase in the interest rate from 0% to 6% increases COE from $0.027/kWh to $0.097/kWh. This analysis also suggests that carbon pricing promotes renewable energy only when the price of carbon is above $20/t.
Energy Technology Data Exchange (ETDEWEB)
Zhao, Lihua, E-mail: lihua.zhao@ou.edu, E-mail: shi@ou.edu; Qiu, Jijun; Weng, Binbin; Chang, Caleb; Yuan, Zijian; Shi, Zhisheng, E-mail: lihua.zhao@ou.edu, E-mail: shi@ou.edu [School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019 (United States)
2014-02-28
We introduce a charge separation model in this work to explain the mechanism of enhanced photoconductivity of polycrystalline lead salt photoconductors. Our results show that this model could clarify the heuristic fabrication processes of such lead salt detectors that were not well understood and often considered mysterious for nearly a century. The improved lifetime and performance of the device, e.g., responsivity, are attributed to the spatial separation of holes and electrons, hence less possibility of carrier recombination. This model shows that in addition to crystal quality the size of crystallites, the depth of outer conversion layer, and doping concentration could all affect detector performance. The simulation results agree well with experimental results and thus offer a very useful tool for further improvement of lead salt detectors. The model was developed with lead salt family of photoconductors in mind, but may well be applicable to a wider class of semiconducting films.
Rustad, James R.; Wasserman, Evgeny; Felmy, Andrew R.
1999-03-01
A parameterized classical potential model for the interaction of water and hydroxide with iron oxide was used to calculate the optimal proton arrangement and proton binding energies on the (012) surface of hematite. Energy minimization calculations with the parameterized potential model indicate that approximately 75% of adsorbed water molecules are dissociated on this surface, in agreement with recent TPD and HREELS measurements. Surface protonation/deprotonation energies were calculated from the predicted optimal arrangement of protons on the neutral (012) surface. A supercell geometry with translational symmetry in two dimensions and finite in the third dimension (2-D PBC) was assumed. The calculated surface protonation energies were then used to model the experimentally observed surface-charging curve of hematite in aqueous solution. Excellent agreement was found between the calculated and measured surface charge for ionic strengths ranging from 0.001 to 0.1 M. Our calculations favor the value of 8.5 for the pH of zero charge of hematite over the more recent result of 6.7.
Critical parameters of unrestricted primitive model electrolytes with charge asymmetries up to 10:1
Cheong, Daniel W.; Panagiotopoulos, Athanassios Z.
2003-10-01
The phase behavior of charge- and size-asymmetric primitive model electrolytes has been investigated using reservoir grand canonical Monte Carlo simulations. The simulations rely on the insertion and removal of neutral ion clusters from a reservoir of possible configurations. We first validated our approach by investigating the effect of Rc, the maximum allowable distance between the central cation and its associated anions, on the critical parameters of 2:1 and 3:1 electrolytes. We have shown that the effect of Rc is weak and does not change the qualitative dependence of the critical parameters on size and charge asymmetry. The critical temperature for 2:1 and 3:1 electrolytes shows a maximum at Rc≈3, while the critical volume fraction decreases more or less monotonically, consistent with previous results for 1:1 electrolytes by Romero-Enrique et al. [Phys. Rev. E 66, 041204 (2002)]. We have used the reservoir method to obtain the critical parameters for 5:1 and 10:1 electrolytes. The critical temperature decreases with increasing charge asymmetry and shows a maximum as a function of δ, the size asymmetry parameter. The critical volume fraction however, defined as the volume occupied by ions divided by the total volume of the simulation box, increases with increasing charge asymmetry and exhibits a minimum as a function of δ. This trend is contrary to what is generally predicted by theories, although more recent approaches based on the Debye-Hückel theory reproduce this observed trend. Our results deviate somewhat from the predictions of Linse [Philos. Trans. R. Soc. London, Ser. A 359, 853 (2001)] for the scaling of the critical temperature for a system of macroions with point counterions.
A Physics-Based Charge-Control Model for InP DHBT Including Current-Blocking Effect
Institute of Scientific and Technical Information of China (English)
GE Ji; JIN Zhi; SU Yong-Bo; CHENG Wei; WANG Xian-Wai; CHEN Gao-Peng; LIU Xin-Yu
2009-01-01
We develop a physics-based charge-control InP double heterojunction bipolar transistor model including three important effects: current blocking, mobile-charge modulation of the base-collector capacitance and velocity-field modulation in the transit time. The bias-dependent base-collector depletion charge is obtained analytically, which takes into account the mobile-charge modulation. Then, a measurement based voltage-dependent transit time formulation is implemented. As a result, over a wide range of biases, the developed model shows good agreement between the modeled and measured S-parameters and cutoff frequency. Also, the model considering current blocking effect demonstrates more accurate prediction of the output characteristics than conventional vertical bipolar inter company results.
Sharma, P; Mišković, Z L
2015-10-07
We present a model describing the electrostatic interactions across a structure that consists of a single layer of graphene with large area, lying above an oxide substrate of finite thickness, with its surface exposed to a thick layer of liquid electrolyte containing salt ions. Our goal is to analyze the co-operative screening of the potential fluctuation in a doped graphene due to randomness in the positions of fixed charged impurities in the oxide by the charge carriers in graphene and by the mobile ions in the diffuse layer of the electrolyte. In order to account for a possibly large potential drop in the diffuse later that may arise in an electrolytically gated graphene, we use a partially linearized Poisson-Boltzmann (PB) model of the electrolyte, in which we solve a fully nonlinear PB equation for the surface average of the potential in one dimension, whereas the lateral fluctuations of the potential in graphene are tackled by linearizing the PB equation about the average potential. In this way, we are able to describe the regime of equilibrium doping of graphene to large densities for arbitrary values of the ion concentration without restrictions to the potential drop in the electrolyte. We evaluate the electrostatic Green's function for the partially linearized PB model, which is used to express the screening contributions of the graphene layer and the nearby electrolyte by means of an effective dielectric function. We find that, while the screened potential of a single charged impurity at large in-graphene distances exhibits a strong dependence on the ion concentration in the electrolyte and on the doping density in graphene, in the case of a spatially correlated two-dimensional ensemble of impurities, this dependence is largely suppressed in the autocovariance of the fluctuating potential.
Zeng, Wen; Xie, Maozhao
2006-12-01
The detailed surface reaction mechanism of methane on rhodium catalyst was analyzed. Comparisons between numerical simulation and experiments showed a basic agreement. The combustion process of homogeneous charge compression ignition (HCCI) engine whose piston surface has been coated with catalyst (rhodium and platinum) was numerically investigated. A multi-dimensional model with detailed chemical kinetics was built. The effects of catalytic combustion on the ignition timing, the temperature and CO concentration fields, and HC, CO and NOx emissions of the HCCI engine were discussed. The results showed the ignition timing of the HCCI engine was advanced and the emissions of HC and CO were decreased by the catalysis.
Charge-to-mass dispersion methods for abrasion-ablation fragmentation models
Townsend, L. W.; Norbury, J. W.
1985-01-01
Methods to describe the charge-to-mass dispersion distributions of projectile prefragments are presented and used to determine individual isotope cross-sections or various elements produced in the fragmentation of relativistic argon nuclei by carbon targets. Although slight improvements in predicted cross-sections are obtained for the quantum mechanical giant dipole resonance (GDR) distribution when compared qith the predictions of the geometric GDR model, the closest agreement between theory and experiment continues to be obtained with the simple hypergeometric distribution, which treats the nucleons in the nucleus as completely uncorrelated.
Fractional charge separation in the hard-core Bose Hubbard Model on the Kagome Lattice
Zhang, Xue Feng; Eggert, Sebastian
2013-03-01
We consider the hard core Bose Hubbard Model on a Kagome lattice with fixed (open) boundary conditions on two edges. We find that the fixed boundary conditions lift the degeneracy and freeze the system at 1/3 and 2/3 filling at small hopping. At larger hopping strengths, fractional charges spontaneously separate and are free to move to the edges of the system, which leads to a novel compressible phase with solid order. The compressibility is due to excitations on the edge which display a chrial symmetry breaking that is reminiscent of the quantum Hall effect. Large scale Monte Carlo simulations confirm the analytical calculations.
Open Access, Library Subscriptions and Article Processing Charges: Hybrid journals models and issues
Vijayakumar, J. K.; Tamarkin, Molly
2016-01-01
Hybrid journals contains articles behind a pay-wall to be subscribed, as well as papers made open access when author pays article processing charge (APC). In such cases, an Institution will end up paying twice and Publishers tend to double-dip. Discussions and pilot models are emerging on pricing options, such as “offset pricing,” [where APCs are adjusted or discounted with subscription costs as vouchers or reductions in next year subscriptions, APCs beyond the subscription costs are modestl...
A Model for the Coalescence of Abraded Nucleons in Heavy Charged Particle Collisions
de Wet, Wouter; Townsend, Lawrence; Werneth, Charles; Ford, William
2016-09-01
Accurate nuclear reaction models are required by the radiation transport codes used to predict the radiation field behind shielding in the space radiation environment. The resulting particle spectra and their corresponding biological response functions are used to estimate radiation risk to astronauts. Radiation transport codes use nuclear fragmentation models to describe the breakup of heavy charged particles in collisions with constituent nuclei of spacecraft and astronauts. The Relativistic Abrasion-Ablation and De-Excitation Fragmentation code, or RAADFRG, uses an abrasion-ablation reaction mechanism to calculate total and isotopic production cross sections of fragment species from a projectile nucleus. In this reaction mechanism, a fraction of nucleons, which sheared from the projectile nucleus during the abrasion step, coalesce to form various light ions. As with its predecessors, the Nuclear Fragmentation (NUCFRG) series, RAADFRG is being developed for implementation in NASA's deterministic High Charge (Z) and Energy radiation TRaNsport code, HZETRN. In this work, we derive the formalism used in RAADFRG to handle this process. Also, characterization of the model and its sensitivity to the coalescence radius parameterization are investigated. Work supported by NASA Grant NNX10AD18A.
Solar wind charge exchange X-ray emission from Mars Model and data comparison
Koutroumpa, Dimitra; Chanteur, Gerard; Chaufray, Jean-Yves; Kharchenko, Vasili; Lallement, Rosine
2012-01-01
Aims. We study the soft X-ray emission induced by charge exchange (CX) collisions between solar-wind, highly charged ions and neutral atoms of the Martian exosphere. Methods. A 3D multi species hybrid simulation model with improved spatial resolution (130 km) is used to describe the interaction between the solar wind and the Martian neutrals. We calculated velocity and density distributions of the solar wind plasma in the Martian environment with realistic planetary ions description, using spherically symmetric exospheric H and O profiles. Following that, a 3D test-particle model was developed to compute the X-ray emission produced by CX collisions between neutrals and solar wind minor ions. The model results are compared to XMM-Newton observations of Mars. Results. We calculate projected X-ray emission maps for the XMM-Newton observing conditions and demonstrate how the X-ray emission reflects the Martian electromagnetic structure in accordance with the observed X-ray images. Our maps confirm that X-ray imag...
Models of Heliospheric solar wind charge exchange X-ray emission
Koutroumpa, Dimitra
2016-04-01
The first models of the solar wind charge exchange (SWCX) X-ray production in the heliosphere were developed shortly after the discovery of SWCX emission at the end of 1990s. Since then, continuous monitoring of the global solar wind evolution through the solar cycle has allowed better constraints on its interaction with the interstellar neutrals. We have a fairly accurate description of the interstellar neutral density distributions in interplanetary space. However, the solar wind heavy ion fluxes, and especially their short term variability and propagation through interplanetary space, have remained relatively elusive due to the sparseness or lack of in situ data, especially towards high ecliptic latitudes. In this talk, I will present a summary the heliospheric SWCX modeling efforts, and an overview of the global solar cycle variability of heliospheric SWCX emission, while commenting on the difficulties of modeling the real-time variability of the heliospheric X-ray signal.
Adiabatic bond charge model for lattice dynamics of ternary chalcopyrite semiconductors
Energy Technology Data Exchange (ETDEWEB)
Guerel, T.; Eryigit, R. [Department of Physics, Abant Izzet Baysal University, Bolu, 14280 (Turkey)
2006-01-01
The adiabatic bond charge model of Rustagi and Weber is extended to study lattice dynamical properties of ternary chalcopyrite semiconductors AgGaS{sub 2}, AgGaSe{sub 2}, CuInS{sub 2}, CuInSe{sub 2}, CuGaS{sub 2}, CuGaSe{sub 2}, CuAlS{sub 2} and CuAlSe{sub 2}. The new model calculations agree well with the results of Raman/IR and neutron measurements of Brillouin zone center phonon frequencies for both low and high frequency modes which was difficult for other phenomenological lattice dynamical models. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Numerical modeling of the initial fluctuation condensation stage with charge drops
Averina, T. A.; Zmievskaya, G. I.
2016-11-01
This paper deals with a mathematical model of the phase transition of the first kind at the initial stage of forming drops in a liquid or in melted state in a volume of steam with a fixed charge on drops. The model of the process is represented by superposition of random diffusion and jump stochastic processes. The algorithms for solving stochastic differential equations (SDEs) of the model of processes, which form the cluster size, allow one to calculate a distribution function of drops according to their size. The kinetic approach makes possible evaluate the role of the Rayleigh capillary instability at the initial condensation stage and to employ the analysis of electrodispersion mechanisms in the production of metal and semiconductor powders.
Theoretical modeling of the terahertz response of ultrafast photoexcited charge carriers in graphene
Rustagi, Avinash; Stanton, Christopher J.
2014-03-01
We have formulated a semi-classical model to capture the terahertz response of photoexcited charge carriers in graphene. The model involves the time evolution of the initial carrier distribution function excited by a femtosecond laser pulse by solving the Boltzmann equation within the relaxation time approximation in presence of an in-plane DC electric field. We solve for the time dependent average velocity using the distribution function obtained from the Boltzmann equation. The time derivative of this average velocity is proportional to the terahertz signal measured in experiments. We also consider the contribution of virtual carriers to the terahertz signal. This model can also be applied to systems with a gapped graphene-like dispersion. Supported by NSF through grant OISE-0968405.
Fuzzy chance constrained linear programming model for scrap charge optimization in steel production
DEFF Research Database (Denmark)
Rong, Aiying; Lahdelma, Risto
2008-01-01
the uncertainty based on fuzzy set theory and constrain the failure risk based on a possibility measure. Consequently, the scrap charge optimization problem is modeled as a fuzzy chance constrained linear programming problem. Since the constraints of the model mainly address the specification of the product......, the crisp equivalent of the fuzzy constraints should be less relaxed than that purely based on the concept of soft constraints. Based on the application context we adopt a strengthened version of soft constraints to interpret fuzzy constraints and form a crisp model with consistent and compact constraints...... for solution. Simulation results based on realistic data show that the failure risk can be managed by proper combination of aspiration levels and confidence factors for defining fuzzy numbers. There is a tradeoff between failure risk and material cost. The presented approach applies also for other scrap...
Energy Technology Data Exchange (ETDEWEB)
Fendel, Peter [Thorlabs, 56 Sparta Avenue, Newton, New Jersey 07860 (United States); Ganguly, Biswa N.; Bletzinger, Peter [Air Force Research Laboratory, WPAFB, Ohio 45433 (United States)
2015-08-15
Axial and radial variations of electric field have been measured in dielectric shielded 0.025 m diameter parallel plate electrode with 0.0065 m gap for 1.6 mA, 2260 V helium dc discharge at 1.75 Torr. The axial and radial electric field profiles have been measured from the Stark splitting of 2{sup 1}S→11 {sup 1}P transition through collision induced fluorescence from 4{sup 3}D→2{sup 3}P. The electric field values showed a strong radial variation peaking to 500 kV/m near the cathode radial boundary, and decreasing to about 100 kV/m near the anode edge, suggesting the formation of an obstructed discharge for this low nd condition, where n is the gas density and d is the gap distance. The off-axis Stark spectra showed that the electric field vector deviates from normal to the cathode surface which permits longer path electron trajectories in the inter-electrode gap. Also, the on-axis electric field gradient was very small and off-axis electric field gradient was large indicating a radially non-uniform current density. In order to obtain information about the space charge distribution in this obstructed discharge, it was modeled using the 2-d axisymmetric Poisson solver with the COMSOL finite element modeling program. The best fit to the measured electric field distribution was obtained with a space charge variation of ρ(r) = ρ{sub 0}(r/r{sub 0}){sup 3}, where ρ(r) is the local space charge density, ρ{sub 0} = 6 × 10{sup −3} Coulomb/m{sup 3}, r is the local radial value, and r{sub 0} is the radius of the electrode.
The Weak Charge of the Proton. A Search For Physics Beyond the Standard Model
Energy Technology Data Exchange (ETDEWEB)
MacEwan, Scott J. [Univ. of Manitoba, Winnipeg, MB (Canada)
2015-05-01
The Q_{weak} experiment, which completed running in May of 2012 at Jefferson Laboratory, has measured the parity-violating asymmetry in elastic electron-proton scattering at four-momentum transfer Q^{2} =0.025 (GeV/c)^{2} in order to provide the first direct measurement of the proton's weak charge, Q_{W}^{p}. The Standard Model makes firm predictions for the weak charge; deviations from the predicted value would provide strong evidence of new physics beyond the Standard Model. Using an 89% polarized electron beam at 145 microA scattering from a 34.4 cm long liquid hydrogen target, scattered electrons were detected using an array of eight fused-silica detectors placed symmetric about the beam axis. The parity-violating asymmetry was then measured by reversing the helicity of the incoming electrons and measuring the normalized difference in rate seen in the detectors. The low Q^{2} enables a theoretically clean measurement; the higher-order hadronic corrections are constrained using previous parity-violating electron scattering world data. The experimental method will be discussed, with recent results constituting 4% of our total data and projections of our proposed uncertainties on the full data set.
Surface-induced liquid-gas transition in salt-free solutions of model charged colloids.
Budkov, Yu A; Frolov, A I; Kiselev, M G; Brilliantov, N V
2013-11-21
We report a novel phenomenon of a surface-induced phase transition in salt-free solutions of charged colloids. We develop a theory of this effect and confirm it by Molecular Dynamics simulations. To describe the colloidal solution we apply a primitive model of electrolyte with a strong asymmetry of charge and size of the constituent particles - macroions and counterions. To quantify interactions of the colloidal particles with the neutral substrate we use a short-range potential which models dispersion van der Waals forces. These forces cause the attraction of colloids to the surface. We show that for high temperatures and weak attraction, only gradual increase of the macroion concentration in the near-surface layer is observed with increase of interaction strength. If however temperature drops below some threshold value, a new dense (liquid) phase is formed in the near-surface layer. It can be interpreted as a surface-induced first-order phase transition with a critical point. Using an appropriately adopted Maxwell construction, we find the binodal. Interestingly, the observed near-surface phase transition can occur at the absence of the bulk phase transition and may be seemingly classified as prewetting transition. The reported effect could be important for various technological applications where formation of colloidal particle layers with the desired properties is needed.
Space-charge-controlled field emission model of current conduction through Al2O3 films
Hiraiwa, Atsushi; Matsumura, Daisuke; Kawarada, Hiroshi
2016-02-01
This study proposes a model for current conduction in metal-insulator-semiconductor (MIS) capacitors, assuming the presence of two sheets of charge in the insulator, and derives analytical formulae of field emission (FE) currents under both negative and positive bias. Since it is affected by the space charge in the insulator, this particular FE differs from the conventional FE and is accordingly named the space-charge-controlled (SCC) FE. The gate insulator of this study was a stack of atomic-layer-deposition Al2O3 and underlying chemical SiO2 formed on Si substrates. The current-voltage (I-V) characteristics simulated using the SCC-FE formulae quantitatively reproduced the experimental results obtained by measuring Au- and Al-gated Al2O3/SiO2 MIS capacitors under both biases. The two sheets of charge in the Al2O3 films were estimated to be positive and located at a depth of greater than 4 nm from the Al2O3/SiO2 interface and less than 2 nm from the gate. The density of the former is approximately 1 × 1013 cm-2 in units of electronic charge, regardless of the type of capacitor. The latter forms a sheet of dipoles together with image charges in the gate and hence causes potential jumps of 0.4 V and 1.1 V in the Au- and Al-gated capacitors, respectively. Within a margin of error, this sheet of dipoles is ideally located at the gate/Al2O3 interface and effectively reduces the work function of the gate by the magnitude of the potential jumps mentioned above. These facts indicate that the currents in the Al2O3/SiO2 MIS capacitors are enhanced as compared to those in ideal capacitors and that the currents in the Al-gated capacitors under negative bias (electron emission from the gate) are more markedly enhanced than those in the Au-gated capacitors. The larger number of gate-side dipoles in the Al-gated capacitors is possibly caused by the reaction between the Al and Al2O3, and therefore gate materials that do not react with underlying gate insulators should be chosen
Kuechler, Erich R; Giese, Timothy J; York, Darrin M
2016-04-28
To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.
Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.
2016-04-01
To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.
Evaluation of Model Based State of Charge Estimation Methods for Lithium-Ion Batteries
Directory of Open Access Journals (Sweden)
Zhongyue Zou
2014-08-01
Full Text Available Four model-based State of Charge (SOC estimation methods for lithium-ion (Li-ion batteries are studied and evaluated in this paper. Different from existing literatures, this work evaluates different aspects of the SOC estimation, such as the estimation error distribution, the estimation rise time, the estimation time consumption, etc. The equivalent model of the battery is introduced and the state function of the model is deduced. The four model-based SOC estimation methods are analyzed first. Simulations and experiments are then established to evaluate the four methods. The urban dynamometer driving schedule (UDDS current profiles are applied to simulate the drive situations of an electrified vehicle, and a genetic algorithm is utilized to identify the model parameters to find the optimal parameters of the model of the Li-ion battery. The simulations with and without disturbance are carried out and the results are analyzed. A battery test workbench is established and a Li-ion battery is applied to test the hardware in a loop experiment. Experimental results are plotted and analyzed according to the four aspects to evaluate the four model-based SOC estimation methods.
Energy Technology Data Exchange (ETDEWEB)
Teyssedre, G., E-mail: gilbert.teyssedre@laplace.univ-tlse.fr; Laurent, C. [Université de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d' Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France); CNRS, LAPLACE, F-31062 Toulouse (France); Vu, T. T. N. [Université de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d' Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France); Electric Power University, 235 Hoang Quoc Viet, 10000 Hanoi (Viet Nam)
2015-12-21
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{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.
Carmona Benitez, R.B.; Lodewijiks, G.
2010-01-01
A mathematical model to estimate the average airlines operational costs and airports charges per route is important for airlines companies trying to open new routes and for data generation for other purpose such as transport modeling, simulation modeling, investment analyses for airlines and airport
Directory of Open Access Journals (Sweden)
M. Mensik
2017-03-01
Full Text Available A quantum model solving the charge carrier mobility between polyacetylene-like polymer nanorods is presented. The model assumes: a Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b Hybridization coupling between the polymer backbone and side-groups (or environmental states, which act as hole traps, and c Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory. We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups. We observed also non-trivial mobility dependences on the difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration. Those findings are important for optimization of hybrid opto-electronic devices.
The Binding Energy, Spin-Excitation Gap, and Charged Gap in the Boson-Fermion Model
Institute of Scientific and Technical Information of China (English)
YANG Kai-Hua; TIAN Guang-Shan; HAN Ru-Qi
2003-01-01
In this paper, by applying a simplified version of Lieb 's spin-refleetion-positivity method, which was recentlydeveloped by one of us [G.S. Tian and J.G. Wang, J. Phys. A: Math. Gen. 35 (2002) 941], we investigate some generalproperties of the boson-fermion Hamiltonian, which has been widely used as a phenomenological model to describe thereal-space pairing of electrons. On a mathematically rigorous basis, we prove that for either negative or positive couplingV, which represents the spontaneous decay and recombination process between boson and fermion in the model, thepairing energy of electrons is nonzero. Furthermore, we also show that the spin-excitation gap of the boson-fermionHamiltonian is always larger than its charged gap, as predicted by the pre-paired electron theory.
The Binding Energy, Spin－Excitation Gap, and Charged Gap in the Boson－Fermion Model
Institute of Scientific and Technical Information of China (English)
YANGKai-Hua; Guang-Shan; HANRu-Qi
2003-01-01
In this paper, by applying a simplified version of Lieb's spin-reflection-positivity method, which was recently developed by one of us [G.S. Tian and J.G. Wang, J. Phys. A: Math. Gen. 35 (2002) 941], we investigate some general properties of the boeon-fermion Hamiltonlan, which has been widely used as a phenomenological model to describe the real-space pairing of electrons. On a mathematically rigorous basis, we prove that for either negative or positive couping V, which represents the spontaneous decay and recombination process between boson and fermion in the model, the pairing energy of electrons is nonzero. Furthermore, we also show that the spin-excitation gap of the boson-fermion Hamiltonian is always larger than its charged gap, as predicted by the pre-palred electron theory.
Modeling and analysis of single-event transients in charge pumps
Institute of Scientific and Technical Information of China (English)
Zhao Zhenyu; Li Junfeng; Zhang Minxuan; Li Shaoqing
2009-01-01
It has been shown that charge pumps (CPs) dominate single-event transient (SET) responses of phaselocked loops (PLLs). Using a pulse to represent a single event hit on CPs, the SET analysis model is established and the characteristics of SET generation and propagation in PLLs are revealed. An analysis of single event transients in PLLs demonstrates that the settling time of the voltage-controlled oscillators (VCOs) control voltage after a single event strike is strongly dependent on the peak control voltage deviation, the SET pulse width, and the settling time constant. And the peak control voltage disturbance decreases with the SET strength or the filter resistance. Furthermore, the analysis in the proposed PLL model is confirmed by simulation results using MATLAB and HSPICE,respectively.
Charge radii of octet and decuplet baryons in chiral constituent quark model
Indian Academy of Sciences (India)
Neetika Sharma; Harleen Dahiya
2013-09-01
The charge radii of the spin-$\\dfrac{1}{2}^{+}$ octet and spin-$\\dfrac{3}{2}^{+}$ decuplet baryons have been calculated in the framework of chiral constituent quark model ( CQM) using a general parametrization method (GPM). Our results are not only comparable with the latest experimental studies but also agree with other phenomenological models. The effects of (3) symmetry breaking pertaining to the strangeness contribution and GPM parameters pertaining to the one-, two- and three-quark contributions have also been investigated in detail and are found to be the key parameters in understanding the non-zero values for the neutral octet $(n, \\sum^{0}, \\Xi, )$ and decuplet $(^{0}, \\sum^{*0}, \\Xi^{*0})$ baryons.
Universal Finite Size Corrections and the Central Charge in Non-solvable Ising Models
Giuliani, Alessandro; Mastropietro, Vieri
2013-11-01
We investigate a non-solvable two-dimensional ferromagnetic Ising model with nearest neighbor plus weak finite range interactions of strength λ. We rigorously establish one of the predictions of Conformal Field Theory (CFT), namely the fact that at the critical temperature the finite size corrections to the free energy are universal, in the sense that they are exactly independent of the interaction. The corresponding central charge, defined in terms of the coefficient of the first subleading term to the free energy, as proposed by Affleck and Blote-Cardy-Nightingale, is constant and equal to 1/2 for all and λ 0 a small but finite convergence radius. This is one of the very few cases where the predictions of CFT can be rigorously verified starting from a microscopic non solvable statistical model. The proof uses a combination of rigorous renormalization group methods with a novel partition function inequality, valid for ferromagnetic interactions.
Lattice Thermal Conductivity of Superlattices from an Adiabatic Bond Charge Model
Ward, Alistair; Broido, David
2007-03-01
The adiabatic bond charge model (ABCM) has successfully rendered phonon dispersions of a host of bulk semiconductors [1,2] and has also been used to calculate the phonon dispersions in quantum well superlattices [3]. We have developed an ABCM for superlattices and combined it with a symmetry-based representation of the anharmonic interatomic forces to calculate the lattice thermal conductivity of short-period superlattices, using an iterative solution to the Boltzmann-Peierls equation [4]. We compare our ABCM results with those obtained from some commonly used models for the interatomic forces in semiconductors to assess the importance of accurate descriptions of the phonon dispersions in thermal conductivity calculations. [1] W. Weber, Physical Review B 15, 4789 (1977). [2] K. C. Rustagi and W. Weber, Solid State Communications 18, 673 (1976). [3] S. K. Yip and Y. C. Chang, Physical Review B 30 7037 (1984). [4] D. A. Broido, A. Ward, and N. Mingo, Physical Review B 72, 014308 (2005).
The thermoballistic transport model a novel approach to charge carrier transport in semiconductors
Lipperheide, Reinhard
2014-01-01
The book presents a comprehensive survey of the thermoballistic approach to charge carrier transport in semiconductors. This semi-classical approach, which the authors have developed over the past decade, bridges the gap between the opposing drift-diffusion and ballistic models of carrier transport. While incorporating basic features of the latter two models, the physical concept underlying the thermoballistic approach constitutes a novel, unifying scheme. It is based on the introduction of "ballistic configurations" arising from a random partitioning of the length of a semiconducting sample into ballistic transport intervals. Stochastic averaging of the ballistic carrier currents over the ballistic configurations results in a position-dependent thermoballistic current, which is the key element of the thermoballistic concept and forms the point of departure for the calculation of all relevant transport properties. In the book, the thermoballistic concept and its implementation are developed in great detai...
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.
A new method of modeling and state of charge estimation of the battery
Liu, Congzhi; Liu, Weiqun; Wang, Lingyan; Hu, Guangdi; Ma, Luping; Ren, Bingyu
2016-07-01
Accurately estimating the State of Charge (SOC) of the battery is the basis of Battery Management System (BMS). This paper has introduced a new modeling and state estimation method for the lithium battery system, which utilizes the fractional order theories. Firstly, a fractional order model based on the PNGV (Partnership for a New Generation of Vehicle) model is proposed after analyzing the impedance characteristics of the lithium battery and compared with the integer order model. With the observability of the discrete non-linear model of the battery confirmed, the method of the state observer based on the extended fractional Kalman filter (EFKF) and the least square identification method of battery parameters are studied. Then, it has been applied successfully to estimate the battery SOC using the measured battery current and voltage. Finally, a standard HPPC (Hybrid Pulse Power Characteristic) test is used for parameter identification and several experimental validations are investigated on a ternary manganese-nickel-cobalt lithium battery pack with a nominal capacity of 24 Ah which consists of ten Sony commercial cells (US18650GR G7) in parallels. The results demonstrate the effectiveness of the fractional order model and the estimation method.
Water polarization induced by thermal gradients: the extended simple point charge model (SPC/E).
Armstrong, J A; Bresme, F
2013-07-07
We investigate the non-equilibrium response of extended simple point charge (SPC/E) water to thermal gradients. Using non-equilibrium molecular dynamics simulations, we show that SPC/E water features the thermo-polarization orientation effect, namely, water becomes polarized as a response to a thermal gradient. The polarization field increases linearly with the thermal gradient, in agreement with predictions of non-equilibrium thermodynamics theory. This observation confirms the generality of the thermo-polarization effect, first reported using the Modified Central Force Model (MCFM), and shows this physical effect is present irrespective of the water model details, in particular, dipole moment magnitude and model flexibility. The magnitude of the effect is the same for both models, although the sign of the electrostatic field is reversed in going from the MCFM to the SPC/E model. We further analyze the impact that the molecular geometry and mass distribution has on the magnitude of the polarization. Our results indicate that the thermo-polarization effect should be observed in a wide range of polar fluids, including fluids where hydrogen bonding is not present. Using various molecular models, we show that the polarization of these fluids under appropriate thermodynamic conditions can be of the same order or stronger than in water.
Directory of Open Access Journals (Sweden)
Mahammad A. Hannan
2017-09-01
Full Text Available This study aims to develop an accurate model of a charge equalization controller (CEC that manages individual cell monitoring and equalizing by charging and discharging series-connected lithium-ion (Li-ion battery cells. In this concept, an intelligent control algorithm is developed to activate bidirectional cell switches and control direct current (DC–DC converter switches along with pulse width modulation (PWM generation. Individual models of an electric vehicle (EV-sustainable Li-ion battery, optimal power rating, a bidirectional flyback DC–DC converter, and charging and discharging controllers are integrated to develop a small-scale CEC model that can be implemented for 10 series-connected Li-ion battery cells. Results show that the charge equalization controller operates at 91% efficiency and performs well in equalizing both overdischarged and overcharged cells on time. Moreover, the outputs of the CEC model show that the desired balancing level occurs at 2% of state of charge difference and that all cells are operated within a normal range. The configuration, execution, control, power loss, cost, size, and efficiency of the developed CEC model are compared with those of existing controllers. The proposed model is proven suitable for high-tech storage systems toward the advancement of sustainable EV technologies and renewable source of applications.
Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms
Tokar, M. Z.
2016-12-01
Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 %-30
Electron crystallography of ultrathin 3D protein crystals: atomic model with charges.
Yonekura, Koji; Kato, Kazuyuki; Ogasawara, Mitsuo; Tomita, Masahiro; Toyoshima, Chikashi
2015-03-17
Membrane proteins and macromolecular complexes often yield crystals too small or too thin for even the modern synchrotron X-ray beam. Electron crystallography could provide a powerful means for structure determination with such undersized crystals, as protein atoms diffract electrons four to five orders of magnitude more strongly than they do X-rays. Furthermore, as electron crystallography yields Coulomb potential maps rather than electron density maps, it could provide a unique method to visualize the charged states of amino acid residues and metals. Here we describe an attempt to develop a methodology for electron crystallography of ultrathin (only a few layers thick) 3D protein crystals and present the Coulomb potential maps at 3.4-Å and 3.2-Å resolution, respectively, obtained from Ca(2+)-ATPase and catalase crystals. These maps demonstrate that it is indeed possible to build atomic models from such crystals and even to determine the charged states of amino acid residues in the Ca(2+)-binding sites of Ca(2+)-ATPase and that of the iron atom in the heme in catalase.
Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems.
Kurbanov, Elbek K; Leverentz, Hannah R; Truhlar, Donald G; Amin, Elizabeth A
2012-01-10
The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and it has recently been extended to obtain bond dissociation energies for metal-ligand bonds in positively charged inorganic coordination complexes. In the present paper, we present four key guidelines that maximize the accuracy and efficiency of EE-MB calculations for metal centers. Then, following these guidelines, we show that the EE-MB method can also perform well for bond dissociation energies in a variety of neutral and negatively charged inorganic coordination systems representing metalloenzyme active sites, including a model of the catalytic site of the zinc-bearing anthrax toxin lethal factor, a popular target for drug development. In particular, we find that the electrostatically embedded three-body (EE-3B) method is able to reproduce conventionally calculated bond-breaking energies in a series of pentacoordinate and hexacoordinate zinc-containing systems with an average absolute error (averaged over 25 cases) of only 0.98 kcal/mol.
Ban, Shuai; Jing, Xie; Zhou, Hongjun; Zhang, Lei; Zhang, Jiujun
2014-12-01
A symmetrical graphene-based supercapacitor is constructed for studying the charge-transfer mechanism within the graphene-based electrodes using both experiment measurements and molecular simulation. The in-house synthesized graphene is characterized by XRD, SEM and BET measurements for morphology and surface area. It is observed that the electric capacity of graphene electrode can be reduced by both high internal resistance and limited mass transfer. Computer modeling is conducted at the molecular level to characterize the diffusion behavior of electrolyte ions to the interior of electrode with emphasis on the unique 2D confinement imposed by graphene layers. Although graphene powder poses a moderate internal surface of 400 m2 g-1, the capacitance performance of graphene electrode can be as good as that of commercial activated carbon which has an overwhelming surface area of 1700 m2 g-1. An explanation to this abnormal correlation is that graphene material has an intrinsic capability of adaptively reorganizing its microporous structure in response to intercalation of ions and immergence of electrolyte solvent. The accessible surface of graphene is believed to be dramatically enlarged for ion adsorption during the charging process of capacitor.
Energy Technology Data Exchange (ETDEWEB)
Banerjee, Santanu; Vasu, P [Institute for Plasma Research, Bhat, Gandhinagar 382 428, Gujarat (India); Von Hellermann, M [FOM Institute for Plasma Physics, Rijnhuizen (Netherlands); Jaspers, R J E, E-mail: sbanerje@ipr.res.i [Applied Physics Department, Eindhoven University of Technology, Eindhoven (Netherlands)
2010-12-15
Contamination of optical signals by reflections from the tokamak vessel wall is a matter of great concern. For machines such as ITER and future reactors, where the vessel wall will be predominantly metallic, this is potentially a risk factor for quantitative optical emission spectroscopy. This is, in particular, the case when bremsstrahlung continuum radiation from the bulk plasma is used as a common reference light source for the cross-calibration of visible spectroscopy. In this paper the reflected contribution to the continuum level in Textor and ITER has been estimated for the detection channels meant for charge exchange recombination spectroscopy (CXRS). A model assuming diffuse reflection has been developed for the bremsstrahlung which is a much extended source. Based on this model, it is shown that in the case of ITER upper port 3, a wall with a moderate reflectivity of 20% leads to the wall reflected fraction being as high as 55-60% of the weak signals in the edge channels. In contrast, a complete bidirectional reflectance distribution function (BRDF) based model has been developed in order to estimate the reflections from more localized sources like the charge exchange (CX) emission from a neutral beam in tokamaks. The largest signal contamination of {approx}15% is seen in the core CX channels, where the true CX signal level is much lower than that in the edge channels. Similar values are obtained for Textor also. These results indicate that the contributions from wall reflections may be large enough to significantly distort the overall spectral features of CX data, warranting an analysis at different wavelengths.
Banerjee, Santanu; Vasu, P.; von Hellermann, M.; Jaspers, R. J. E.
2010-12-01
Contamination of optical signals by reflections from the tokamak vessel wall is a matter of great concern. For machines such as ITER and future reactors, where the vessel wall will be predominantly metallic, this is potentially a risk factor for quantitative optical emission spectroscopy. This is, in particular, the case when bremsstrahlung continuum radiation from the bulk plasma is used as a common reference light source for the cross-calibration of visible spectroscopy. In this paper the reflected contribution to the continuum level in Textor and ITER has been estimated for the detection channels meant for charge exchange recombination spectroscopy (CXRS). A model assuming diffuse reflection has been developed for the bremsstrahlung which is a much extended source. Based on this model, it is shown that in the case of ITER upper port 3, a wall with a moderate reflectivity of 20% leads to the wall reflected fraction being as high as 55-60% of the weak signals in the edge channels. In contrast, a complete bidirectional reflectance distribution function (BRDF) based model has been developed in order to estimate the reflections from more localized sources like the charge exchange (CX) emission from a neutral beam in tokamaks. The largest signal contamination of ~15% is seen in the core CX channels, where the true CX signal level is much lower than that in the edge channels. Similar values are obtained for Textor also. These results indicate that the contributions from wall reflections may be large enough to significantly distort the overall spectral features of CX data, warranting an analysis at different wavelengths.
Modeling and Simulation of DC Microgrids for Electric Vehicle Charging Stations
Directory of Open Access Journals (Sweden)
Fabrice Locment
2015-05-01
Full Text Available This paper focuses on the evaluation of theoretical and numerical aspects related to an original DC microgrid power architecture for efficient charging of plug-in electric vehicles (PEVs. The proposed DC microgrid is based on photovoltaic array (PVA generation, electrochemical storage, and grid connection; it is assumed that PEVs have a direct access to their DC charger input. As opposed to conventional power architecture designs, the PVA is coupled directly on the DC link without a static converter, which implies no DC voltage stabilization, increasing energy efficiency, and reducing control complexity. Based on a real-time rule-based algorithm, the proposed power management allows self-consumption according to PVA power production and storage constraints, and the public grid is seen only as back-up. The first phase of modeling aims to evaluate the main energy flows within the proposed DC microgrid architecture and to identify the control structure and the power management strategies. For this, an original model is obtained by applying the Energetic Macroscopic Representation formalism, which allows deducing the control design using Maximum Control Structure. The second phase of simulation is based on the numerical characterization of the DC microgrid components and the energy management strategies, which consider the power source requirements, charging times of different PEVs, electrochemical storage ageing, and grid power limitations for injection mode. The simulation results show the validity of the model and the feasibility of the proposed DC microgrid power architecture which presents good performance in terms of total efficiency and simplified control.
Simplified Dark Matter Models with Charged Mediators: Prospects for Direct Detection
Sandick, Pearl; Teng, Fei
2016-01-01
We consider direct detection prospects for a class of simplified models of fermionic dark matter (DM) coupled to left and right-handed Standard Model fermions via two charged scalar mediators with arbitrary mixing angle $\\alpha$. DM interactions with the nucleus are mediated by higher electromagnetic moments, which, for Majorana DM, is the anapole moment. After giving a full analytic calculation of the anapole moment, including its $\\alpha$ dependence, and matching with limits in the literature, we compute the DM-nucleon scattering cross-section and show the LUX and future LZ constraints on the parameter space of these models. We then compare these results with constraints coming from $Fermi$-LAT continuum and line searches. Results in the supersymmetric limit of these simplified models are provided in all cases. We find that future direct detection experiments will be able to probe most of the parameter space of these models for $\\mathcal{O}(100-200)$ GeV DM and lightest mediator mass $\\lesssim \\mathcal{O}(5...
Energy Technology Data Exchange (ETDEWEB)
NONE
2012-11-01
This section of the report describes and evaluates potential business models for fast-charging stations. Business models are developed on the basis of market development for electric vehicles and electric vehicle usage patterns analyzed in Part 1 of the project. This report describes a series of models in both the early and maturity stage, where we have distinguished between different user segments and payment models. With the estimated trends in the car fleet and charger use, the prerequisites for profitable quick charging in the downtown area are good, while, due to high construction contribution, you must have a relatively high proportion of subscriptions and a high charge rate to obtain adequate finances in the corridor points.(auth)
Institute of Scientific and Technical Information of China (English)
Chen Bao-Xin
2006-01-01
An elliptical Gaussian wave formalism model of a charged-particle beam is proposed by analogy with an elliptical Gaussian light beam.In the paraxial approximation.the charged-particle beam can be described as a whole by a complex radius of curvature in the real space domains.Therefore,the propagation and transform of charged-particle beam passing through a first-order optical system is represented by the ABCD-like law.As an example of the application of this model,the relation between the beam waist and the minimum beam spot at a fixed target is discussed.The result.well matches that from conventional phase space model,and proves that the Gaussian wave formalism model is highly effective and reasonable.
Dzhunushaliev, Vladimir; Zloshchastiev, Konstantin
2013-03-01
We propose a model of a spinless electrical charge as a self-consistent field configuration of the electromagnetic (EM) field interacting with a physical vacuum effectively described by the logarithmic quantum Bose liquid. We show that, in contrast to the EM field propagating in a trivial vacuum, a regular solution does exist, and both its mass and spatial extent emerge naturally from dynamics. It is demonstrated that the charge and energy density distribution acquire Gaussian-like form. The solution in the logarithmic model is stable and energetically favourable, unlike that obtained in a model with a quartic (Higgs-like) potential.
Higher dimensional charged shear-free relativistic models with heat flux
Nyonyi, Y; Govinder, K S
2014-01-01
We analyse shear-free spherically symmetric relativistic models of gravitating fluids with heat flow and electric charge defined on higher dimensional manifolds. The solution to the Einstein-Maxwell system is governed by the pressure isotropy condition which depends on the spacetime dimension. We study this highly nonlinear partial differential equation using Lie's group theoretic approach. The Lie symmetry generators that leave the equation invariant are determined. We provide exact solutions to the gravitational potentials using the first symmetry admitted by the equation. Our new exact solutions contain the earlier results for the four-dimensional case. Using the other Lie generators, we are able to provide solutions to the gravitational potentials or reduce the order of the master equation to a first order nonlinear differential equation. We derive the temperature transport equation in higher dimensions and find expressions for the causal and Eckart temperatures showing their explicit dependance on the di...
Suzuki, C.; Murakami, I.; Koike, F.; Tamura, N.; Sakaue, H. A.; Morita, S.; Goto, M.; Kato, D.; Ohashi, H.; Higashiguchi, T.; Sudo, S.; O'Sullivan, G.
2017-01-01
We report recent results of extreme ultraviolet (EUV) spectroscopy of highly charged heavy ions in plasmas produced in the Large Helical Device (LHD). The LHD is an ideal source of experimental databases of EUV spectra because of high brightness and low opacity, combined with the availability of pellet injection systems and reliable diagnostic tools. The measured heavy elements include tungsten, tin, lanthanides and bismuth, which are motivated by ITER as well as a variety of plasma applications such as EUV lithography and biological microscopy. The observed spectral features drastically change between quasicontinuum and discrete depending on the plasma temperature, which leads to some new experimental identifications of spectral lines. We have developed collisional-radiative models for some of these ions based on the measurements. The atomic number dependence of the spectral feature is also discussed.
De Martino, S; Illuminati, F; Martino, Salvatore De; Siena, Silvio De; Illuminati, Fabrizio
1999-01-01
A recent proposal (see quant-ph/9803068) to simulate semiclassical corrections to classical dynamics by suitable classical stochastic fluctuations is applied to the specific instance of charged beam dynamics in particle accelerators. The resulting picture is that the collective beam dynamics, at the leading semiclassical order in Planck constant can be described by a particular diffusion process, the Nelson process, which is time-reversal invariant. Its diffusion coefficient $\\sqrt{N}\\lambda_{c}$ represents a semiclassical unit of emittance (here $N$ is the number of particles in the beam, and $\\lambda_{c}$ is the Compton wavelength). The stochastic dynamics of the Nelson type can be easily recast in the form of a Schroedinger equation, with the semiclassical unit of emittance replacing Planck constant. Therefore we provide a physical foundation to the several quantum-like models of beam dynamics proposed in recent years. We also briefly touch upon applications of the Nelson and Schroedinger formalisms to inc...
Institute of Scientific and Technical Information of China (English)
Wen Zeng; MaoZhao Xie
2006-01-01
The detailed surface reaction mechanism of methane on rhodium catalyst was analyzed.Comparisons between numerical simulation and experiments showed a basic agreement.The combustion process of homogeneous charge compression ignition (HCCI) engine whose piston surface has been coated with catalyst (rhodium and platinum) was numerically investigated.A multi-dimensional model with detailed chemical kinetics was built.The effects of catalytic combustion on the ignition timing,the temperature and CO concentration fields,and HC,CO and NOx emissions of the HCCI engine were discussed.The results showed the ignition timing of the HCCI engine was advanced and the emissions of HC and CO were decreased by the catalysis.
Kanematsu, Nobuyuki
2010-01-01
Broad-beam-delivery methods use multiple devices to form a conformal field of heavy charged particles. To overcome an intrinsic difficulty of pencil-beam algorithms in dealing with fine lateral structure, we applied the pencil-beam-splitting algorithm to a beam-customization system conprised of multiple collimators and a range compensating filter. The pencil beams were initially defined at the range compensating filter with angular acceptance correction for the upstream collimators followed by the range compensation effects. They were individually transported with possible splitting near the downstream collimator edges. The dose distribution was calculated and compared with existing experimental data. The penumbra sizes for various collimator edges agreed between them to a submillimeter level. This beam-customization model will complete an accurate and efficient dose-calculation algorithm for treatment planning.
Explicitly Solvable Model of the Charge Carriers' Phenomena in Isotropic Conducting Crystals
Budzak, Yaroslav S.; Wacławski, Tadeusz
2017-01-01
In this paper, a theoretical analysis of the kinetic properties of the isotropic conducting crystals is presented. The general formulas for these kinetic properties are expressed in terms of the Fermi integrals. These integrals were obtained using methods of statistical ensembles with varying number of particles and the Gibbs's grand canonical distribution. The determination of the scattering function and the exploration of its relation with the mobility of the current carriers inside these crystals have been made. Together with the results of theoretical analysis of the scattering function and its relation with the current carriers' mobility, these formulas constitute the mathematical model of the charge carriers' transport phenomena in conducting crystals (where a non-parabolic energy spectrum is described by Kane's formula) and provide algorithms for the calculation of these properties.
Sol-gel transition of charged fibrils composed of a model amphiphilic peptide.
Owczarz, Marta; Bolisetty, Sreenath; Mezzenga, Raffaele; Arosio, Paolo
2015-01-01
We characterized the sol-gel transition of positively charged fibrils composed of the model amphiphilic peptide RADARADARADARADA (RADA 16-I) using a combination of microscopy, light scattering, microrheology and rheology techniques, and we investigated the dependence of the hydrogel formation on fibril concentration and ionic strength. The peptide is initially present as a dispersion of short rigid fibrils with average length of about 100 nm. During incubation, the fibrils aggregate irreversibly into longer fibrils and fibrillar aggregates. At peptide concentrations in the range 3-6.5 g/L, the fibrillar aggregates form a weak gel network which can be destroyed upon dilution. Percolation occurs without the formation of a nematic phase at a critical peptide concentration which decreases with increasing ionic strength. The gel structure can be well described in the frame of the fractal gel theory considering the network as a collection of fibrillar aggregates characterized by self-similar structure with a fractal dimension of 1.34.
Huang, Z; Huang, Zheng; Suzuki, Mahiko
1996-01-01
We obtain the general analytic solutions of the nonlinear \\sigma-model in 3+1 dimensions as the candidates for the disoriented chiral condensate (DCC). The nonuniformly isospin-orientated solutions are shown to be related to the uniformly oriented ones through the chiral (axial) rotations. We discuss the pion charge distribution arising from these solutions. The distribution dP/df=1/(2\\sqrt{f}) holds for the uniform solutions in general and the nonuniform solutions in the 1+1 boost invariant case. For the nonuniform solution in 1+1 without a boost-invariance and in higher dimensions, the distribution does not hold in the integrated form. However, it is applicable to the pions selected from a small segment in the momentum phase space. We suggest that the nonuniform DCC's may correspond to the mini-Centauro events.
System dynamic model and charging control of lead-acid battery for stand-alone solar PV system
Huang, B.J.
2010-05-01
The lead-acid battery which is widely used in stand-alone solar system is easily damaged by a poor charging control which causes overcharging. The battery charging control is thus usually designed to stop charging after the overcharge point. This will reduce the storage energy capacity and reduce the service time in electricity supply. The design of charging control system however requires a good understanding of the system dynamic behaviour of the battery first. In the present study, a first-order system dynamics model of lead-acid battery at different operating points near the overcharge voltage was derived experimentally, from which a charging control system based on PI algorithm was developed using PWM charging technique. The feedback control system for battery charging after the overcharge point (14 V) was designed to compromise between the set-point response and the disturbance rejection. The experimental results show that the control system can suppress the battery voltage overshoot within 0.1 V when the solar irradiation is suddenly changed from 337 to 843 W/m2. A long-term outdoor test for a solar LED lighting system shows that the battery voltage never exceeded 14.1 V for the set point 14 V and the control system can prevent the battery from overcharging. The test result also indicates that the control system is able to increase the charged energy by 78%, as compared to the case that the charging stops after the overcharge point (14 V). © 2010 Elsevier Ltd. All rights reserved.
Electron transport and dielectric breakdown in silicon nitride using a charge transport model
Ogden, Sean P.; Lu, Toh-Ming; Plawsky, Joel L.
2016-10-01
Silicon nitride is an important material used in the electronics industry. As such, the electronic transport and reliability of these materials are important to study and understand. We report on a charge transport model to predict leakage current and failure trends based on previously published data for a stoichiometric silicon nitride dielectric. Failure occurs when the defect density increases to a critical value of approximately 6 × 1025 traps/m3. The model's parameters are determined using voltage ramp data only, and yet, the model is also able to predict constant voltage stress failure over a time scale ranging from minutes to months. The successful fit of the model to the experimental data validates our assumption that the dominant defect in the dielectric is the Si dangling bond, located approximately 2.2 eV below the conduction band. A comparison with previous SiCOH simulations shows SiN and SiCOH have similar defect-related material properties. It is also speculated that, based on the estimated parameter values of 2.75 eV for the defect formation activation energy, the materials' TDDB wear-out are caused by broken Si-H bonds, resulting in Si dangling bond defects.
Filicori, Fabio; Traverso, Pier Andrea; Florian, Corrado; Borgarino, Mattia
2004-05-01
The basic features of the recently proposed Charge-Controlled Non-linear Noise (CCNN) model for the prediction of low-to-high-frequency noise up-conversion in electron devices under large-signal RF operation are synthetically presented. It is shown that the different noise generation phenomena within the device can be described by four equivalent noise sources, which are connected at the ports of a "noiseless" device model and are non-linearly controlled by the time-varying instantaneous values of the intrinsic device voltages. For the empirical identification of the voltage-controlled equivalent noise sources, different possible characterization procedures, based not only on conventional low-frequency noise data, but also on different types of noise measurements carried out under large-signal RF operating conditions are discussed. As an example of application, the measurement-based identification of the CCNN model for a GaInP heterojunction bipolar microwave transistor is presented. Preliminary validation results show that the proposed model can describe with adequate accuracy not only the low-frequency noise of the HBT, but also its phase-noise performance in a prototype VCO implemented by using the same monolithic GaAs technology.
Directory of Open Access Journals (Sweden)
Uthman Baroudi
2015-01-01
Full Text Available Wireless sensor networks can provide effective means for monitoring and controlling a wide range of applications. Recently, tremendous effort was directed towards devising sensors powered from ambient sources such as heat, wind, and vibration. Wireless energy transfer is another source that has attractive features that make it a promising candidate for supplying power to wireless sensor nodes. This paper is concerned with characterizing and modeling the charging time and received signal strength indicator for wireless energy transfer system. These parameters play a vital role in deciding the geometry of sensor network and the routing protocols to be deployed. The development of communication protocols for wireless-powered wireless sensor networks is also improved with the knowledge of such models. These two quantities were computed from data acquired at various coordinates of the harvester relative to a fixed position of RF energy source. Data was acquired for indoor and outdoor scenarios using the commercially available PowerCast energy harvester and evaluation board. Mathematical models for both indoor and outdoor environments were developed and analyzed. A few guidelines on how to use these models were suggested. Finally, the possibility of harvesting the energy from the ambient RF power to energize wireless sensor nodes was also investigated.
Large-eddy simulation of charged particle flows to model sandstorms
Rahman, Mustafa; Cheng, Wan; Samtaney, Ravi
2016-11-01
Intense electric fields and lightning have been observed in sandstorms. It is proposed to investigate the physical mechanisms essential for production and sustenance of large-scale electric fields in sandstorms. Our central hypothesis is that the turbulent transport of charged sand particles is a necessary condition to attain sustained large-scale electric fields in sandstorms. Our investigation relies on simulating turbulent two-phase (air and suspended sand particles) flows in which the flow of air is governed by the filtered Navier-Stokes equations with a subgrid-scale model in a Large-Eddy-Simulation setting, while dust particles are modeled using the Eulerian approach using a version of the Direct Quadrature Method of Moments. For the fluid phase, the LES of incompressible turbulent boundary layer employs stretched spiral vortex subgrid-scale model and a virtual wall model similar to the work of Cheng, Pullin & Samtaney. We will quantify the effects of different sand particle distributions, and turbulent intensities on the root-mean-square of the generated electric fields. Supported by KAUST OCRF under Award Number URF/1/1704-01-01. The supercomputer Shaheen at KAUST is used for all simulations.
Search for a light charged Higgs in a two-Higgs-doublet type II seesaw model at the LHC
Chen, Chuan-Hung
2016-01-01
Charged Higgs in the type II two-Higgs-doublet model (THDM) has been bounded to be above a few hundred GeV by the radiative $B$ decays. A Higgs triplet extension of the THDM not only provides an origin of neutrino masses and a complete new doubly charged Higgs decay pattern, but also achieves a light charged Higgs with a mass of ${\\cal O}(100)$ GeV through the new scalar couplings in the scalar potential. It is found that this light charged Higgs decays depend on its mass $m_{H^\\pm}$, $\\tan\\beta$, and mixing effect $\\sin\\theta_\\pm$: at $\\tan\\beta =1$, if $m_{H^\\pm} > m_W + m_Z$, $\\bar b b W^\\pm$, $W^\\pm Z$, and $\\tau \
Hiemstra, T.; Riemsdijk, van W.H.; Rossberg, A.; Ulrich, K.
2009-01-01
The adsorption of uranyl (UO22+) on ferrihydrite has been evaluated with the charge distribution (CD) model for systems covering a very large range of conditions, i.e. pH, ionic strength, CO2 pressure, U(VI) concentration, and loading. Modeling suggests that uranyl forms bidentate inner sphere compl
Modeling the adsorption of weak organic acids on goethite: the ligand and charge distribution model
Filius, J.D.
2001-01-01
A detailed study is presented in which the CD-MUSIC modeling approach is used in a new modeling approach that can describe the binding of large organic molecules by metal (hydr)oxides taking the full speciation of the adsorbed molecule into account. Batch equilibration experiments were performed usi
Öhrn, Anders; Hermida-Ramon, Jose M; Karlström, Gunnar
2016-05-10
The effects of charge overlap, or charge penetration, are neglected in most force fields and interaction terms in QM/MM methods. The effects are however significant at intermolecular distances near the van der Waals minimum. In the present study, we propose a method to evaluate the intermolecular Coloumb interaction using Slater-type functions, thus explicitly modeling the charge overlap. The computational cost of the method is low, which allows it to be used in large systems with most force fields as well as in QM/MM schemes. The charge distribution is modeled as a distributed multipole expansion up to quadrupole and Slater-type functions of angular momentum up to L = 1. The exponents of the Slater-type functions are obtained using a divide-and-conquer method to avoid the curse of dimensionality that otherwise is present for large nonlinear optimizations. A Levenberg-Marquardt algorithm is applied in the fitting process. A set of parameters is obtained for each molecule, and the process is fully automated. Calculations have been performed in the carbon monoxide and the water dimers to illustrate the model. Results show a very good accuracy of the model with relative errors in the electrostatic potential lower than 3% over all reasonable separations. At very short distances where the charge overlaps is the most significant, errors are lower than 8% and lower than 3.5% at distances near the van der Waals minimum.
Energy Technology Data Exchange (ETDEWEB)
Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)
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 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.
Kiss, Péter T.; Bertsyk, Péter; Baranyai, András
2012-11-01
We determined the freezing point of eight molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS/G2, COS/G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004), 10.1063/1.1805516], the COS/B2 [H. Yu, T. Hansson, and W. F. van Gunsteren, J. Chem. Phys. 118, 221 (2003), 10.1063/1.1523915], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003), 10.1063/1.1598191], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006), 10.1016/j.cplett.2005.10.135], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012), 10.1063/1.3692602] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011), 10.1063/1.3670962], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 084506 (2012), 10.1063/1.4746419]. We used the thermodynamic integration (TI) and the Gibbs-Helmholtz equation to determine the equality of the free energy for liquid water and hexagonal ice (Ih) at 1 bar. We used the TIP4P and the SPC/E models as reference systems of the TI. The studied models severely underestimate the experimental melting point of ice Ih. The calculated freezing points of the models are the following: COS/G2, 215 K; COS/G3, 149 K; SWM4-DP, 186 K; BKd1, 207 K; BKd2, 213 K; BKd3, 233 K. The freezing temperature of the SWM4-NDP system is certainly below 120 K. It might even be that the water phase is more stable than the ice Ih at 1 bar in the full temperature range. The COS/B2 model melts below 100 K. The best result was obtained for the BKd3 model which
Charge-Density-Excitation Spectrum in the t-t'-J-V Model
Greco, Andrés; Yamase, Hiroyuki; Bejas, Matías
2017-03-01
We study the density-density correlation function in a large-N scheme of the t-t'-J-V model. When the nearest-neighbor Coulomb interaction V is zero, our model exhibits phase separation in a wide doping region and we obtain large spectral weight near momentum q = (0,0) at low energy, which originates from the proximity to phase separation. These features are much stronger for electron doping than for hole doping. However, once phase separation is suppressed by including a finite V, the low-energy spectral weight around q = (0,0) is substantially suppressed. Instead a sharp zero-sound mode is stabilized above the particle-hole continuum. We discuss that the presence of a moderate value of V, which is frequently neglected in the t-J model, is important to understand low-energy charge excitations especially close to q = (0,0) for electron doping. This insight should be taken into account in a future study of x-ray scattering measurements.
Novikov, S V; Tyutnev, A P
2013-03-14
We present the results of Monte Carlo simulations of the charge carrier transport in a disordered molecular system containing spatial and energetic disorders using the dipolar glass model. Model parameters of the material were chosen to fit a typical polar organic photoconductor polycarbonate doped with 30% of aromatic hydrazone, whose transport properties are well documented in literature. Simulated carrier mobility demonstrates a usual Poole-Frenkel field dependence and its slope is very close to the experimental value without using any adjustable parameter. At room temperature transients are universal with respect to the electric field and transport layer thickness. At the same time, carrier mobility does not depend on the layer thickness and transients develop a well-defined plateau where the current does not depend on time, thus demonstrating a non-dispersive transport regime. Tails of the transients decay as power law with the exponent close to -2. This particular feature indicates that transients are close to the boundary between dispersive and non-dispersive transport regimes. Shapes of the simulated transients are in very good agreement with the experimental ones. In summary, we provide a first verification of a self-consistency of the dipolar glass transport model, where major transport parameters, extracted from the experimental transport data, are then used in the transport simulation, and the resulting mobility field dependence and transients are in very good agreement with the initial experimental data.
Energy Technology Data Exchange (ETDEWEB)
Muroki, T. [Kanagawa Inst. of Technology, Dept. of Mechanical Engineering, Kanagawa (Japan); Moriyoshi, Y. [Chiba Univ., Dept. of Electronics and Mechanical Engineering, Chiba (Japan)
2000-11-01
In a stratified charge engine, a glow plug pilot flame ignition system has been compared with a spark-ignition system for a model stratified charge Wankel combustion chamber. A motored two-stroke diesel engine was operated as a rapid compression and expansion machine with the cylinder head replaced by a model Wankel combustion chamber designed to simulate the temporal changes of air flow and pressure fields inside the chamber of an actual engine. It was found that the pilot flame ignition system had better ignitability and improved combustion characteristics, especially in the lean mixture range, relative to the spark-ignition system. (Author)
Dzhunushaliev, Vladimir
2012-01-01
We propose a model of the spinless electrical charge as the self-consistent field configuration of the electromagnetic (EM) field interacting with the physical vacuum effectively described by the logarithmic Bose liquid. We show that, in contrast to the EM field propagating in a trivial vacuum, a regular solution does exist, and both its mass and spatial extent emerge naturally from dynamics. It is demonstrated that the charge and energy density have the Gaussian-like form, the solution in the logarithmic model is stable and energetically favorable, unlike the one obtained in the Higgs-type (quartic) theory.
Fermion Family Generation, Mass and Charge Hierarchies from 10D Matter-Gauge Models
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Rojas, M. [DEX, Universidade Federal de Lavras, MG (Brazil); Andrade, M.A. de [Universidade do Estado do Rio de Janeiro, RJ (Brazil); Coletto, L.P. [CEFET-RJ UnED-Petropolis, RJ (Brazil); Matheus-Valle, J.L. [DF-ICE, Universidade Federal de Juiz de Fora, MG (Brazil); Assis, L.P.G. De; Helayel-Neto, J.A. [CBPF-LAFEX, Rio de Janeiro, RJ (Brazil)
2013-07-01
Full text: The aim of this work is to study massless and source less field theories in higher dimensions, particularly in D=5+5 and D=1+9, can lead to an interpretation of massive Majorana and Dirac spinors in D=1+3. From higher dimension gauge field formulation we do verify the behavior of the remained dimension to the mass and the sources in D=1+3. By adopting suitable representations of the Dirac matrices in higher dimensions as the vector fields, we pursue the investigation of which higher dimensional space-times and which mass-shell relation concerning massless Dirac equations in higher dimensions may induce massive spinors and gauge fields in D=1+3. Starting off from Majorana-Weyl massless spinors written in the Weyl representation for the Dirac matrices, we remark some peculiar facts, as a duality type of symmetry in the decomposition of space-time that yields two families of equivalent D=1+4 or D=2+3 massive spinors, with symmetric disjoint sets of space-time coordinates. These symmetries yield to the degeneracy of the mass spectrum of the lower space-time spinor model. We explore a matrix representation of the spinor fields and the relation to their decomposition/reduction. So, the proposal in our approach might allow to understand the origin of a fourth, or higher, generation of fermionic particles in lower dimensions. Furthermore, the decomposition of the higher space-time as we advocate here yields a pattern of mass and charge generation for the families of reduced fermionic particles. The mass and charge hierarchies present in the particle spectrum is traced back to the D=5+5 reduced-form Abelian and non-Abelian gauge field coupling. (author)
Kamada, Ayuki; Kohri, Kazunori; Takahashi, Tomo
2013-01-01
We study the formation of non-linear structures in Warm Dark Matter (WDM) models and in a Long-Lived Charged Massive Particle (CHAMP) model. CHAMPs with a decay lifetime of about 1 yr induce characteristic suppression in the matter power spectrum at subgalactic scales through acoustic oscillations in the thermal background. We explore structure formation in such a model. We also study three WDM models, where the dark matter particles are produced through the following mechanisms: i) WDM particles are produced in the thermal background and then kinematically decoupled; ii) WDM particles are fermions produced by the decay of thermal heavy bosons; and iii) WDM particles are produced by the decay of non-relativistic heavy particles. We show that the linear matter power spectra for the three models are all characterised by the comoving Jeans scale at the matter-radiation equality. Furthermore, we can also describe the linear matter power spectrum for the Long-Lived CHAMP model in terms of a suitably defined charac...
Otitis media in a new mouse model for CHARGE syndrome with a deletion in the Chd7 gene.
Directory of Open Access Journals (Sweden)
Cong Tian
Full Text Available 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.
Energy Technology Data Exchange (ETDEWEB)
Murad, Mohammad Hassan [BRAC University, Department of Mathematics and Natural Sciences, Dhaka (Bangladesh); Fatema, Saba [Daffodil International University, Department of Natural Sciences, Dhaka (Bangladesh)
2015-11-15
In this work some families of relativistic anisotropic charged fluid spheres have been obtained by solving the Einstein-Maxwell field equations with a preferred form of one of the metric potentials, and suitable forms of electric charge distribution and pressure anisotropy functions. The resulting equation of state (EOS) of the matter distribution has been obtained. Physical analysis shows that the relativistic stellar structure for the matter distribution considered 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 (e.g., electrically charged bare strange stars). Furthermore these models permit a simple method of systematically fixing bounds on the maximum possible mass of cold compact electrically charged self-bound stars. It has been demonstrated, numerically, that the maximum compactness and mass increase in the presence of an electric field and anisotropic pressures. Based on the analytic models developed in this present work, the values of some relevant physical quantities have been calculated by assuming the estimated masses and radii of some well-known potential strange star candidates like PSR J1614-2230, PSR J1903+327, Vela X-1, and 4U 1820-30. (orig.)
Directory of Open Access Journals (Sweden)
Niancheng Zhou
2014-08-01
Full Text Available The influence of electric vehicle charging stations on power grid harmonics is becoming increasingly significant as their presence continues to grow. This paper studies the operational principles of the charging current in the continuous and discontinuous modes for a three-phase uncontrolled rectification charger with a passive power factor correction link, which is affected by the charging power. A parameter estimation method is proposed for the equivalent circuit of the charger by using the measured characteristic AC (Alternating Current voltage and current data combined with the charging circuit constraints in the conduction process, and this method is verified using an experimental platform. The sensitivity of the current harmonics to the changes in the parameters is analyzed. An analytical harmonic model of the charging station is created by separating the chargers into groups by type. Then, the harmonic current amplification caused by the shunt active power filter is researched, and the analytical formula for the overload factor is derived to further correct the capacity of the shunt active power filter. Finally, this method is validated through a field test of a charging station.
Mukherjee, Goutam; Patra, Niladri; Barua, Poranjyoti; Jayaram, B
2011-04-15
We report here a new and fast approach [Transferable Partial Atomic Charge Model (TPACM4)-upto four bonds] for deriving the partial atomic charges of small molecules for use in protein/DNA-ligand docking and scoring. We have created a look-up table of 5302 atom types to cover the chemical space of C, H, O, N, S, P, F, Cl, and Br atoms in small molecules together with their quantum mechanical RESP fit charges. The atom types defined span diverse plausible chemical environments of each atom in a molecule. The partial charge on any atom in a given molecule is then assigned by a reference to the look-up table. We tested the sensitivity of the TPACM4 partial charges in estimates of hydrogen bond dimers energies, solvation free energies and protein-ligand binding free energies. An average error ±1.11 kcal/mol and a correlation coefficient of 0.90 is obtained in the calculated protein-ligand binding free energies vis-à-vis an RMS error of ±1.02 kcal/mol and a correlation coefficient of 0.92 obtained with RESP fit charges in comparison to experiment. Similar accuracies are realized in predictions of hydrogen bond energies and solvation free energies of small molecules. For a molecule containing 50-55 atoms, the method takes on the order of milliseconds on a single processor machine to assign partial atomic charges. The TPACM4 programme has been web-enabled and made freely accessible at http://www.scfbio-iitd.res.in/software/drugdesign/charge.jsp.
Bannunah, Azzah M; Vllasaliu, Driton; Lord, Jennie; Stolnik, Snjezana
2014-12-01
This study investigated the effect of nanoparticle size (50 and 100 nm) and surface charge on their interaction with Caco-2 monolayers as a model of the intestinal epithelium, including cell internalization pathways and the level of transepithelial transport. Initially, toxicity assays showed that cell viability and cell membrane integrity were dependent on the surface charge and applied mass, number, and total surface area of nanoparticles, as tested in two epithelial cell lines, colon carcinoma Caco-2 and airway Calu-3. This also identified suitable nanoparticle concentrations for subsequent cell uptake experiments. Nanoparticle application at doses below half maximal effective concentration (EC₅₀) revealed that the transport efficiency (ratio of transport to cell uptake) across Caco-2 cell monolayers is significantly higher for negatively charged nanoparticles compared to their positively charged counterparts (of similar size), despite the higher level of internalization of positively charged systems. Cell internalization pathways were hence probed using a panel of pharmacological inhibitors aiming to establish whether the discrepancy in transport efficiency is due to different uptake and transport pathways. Vesicular trans-monolayer transport for both positively and negatively charged nanoparticles was confirmed via inhibition of dynamin (by dynasore) and microtubule network (via nocodazole), which significantly reduced the transport of both nanoparticle systems. For positively charged nanoparticles a significant decrease in internalization and transport (46% and 37%, respectively) occurred in the presence of a clathrin pathway inhibitor (chlorpromazine), macropinocytosis inhibition (42%; achieved by 5-(N-ethyl-N-isopropyi)-amiloride), and under cholesterol depletion (38%; via methyl-β-cyclodextrin), but remained unaffected by the inhibition of lipid raft associated uptake (caveolae) by genistein. On the contrary, the most prominent reduction in
Probing protein orientation near charged surfaces with an implicit-solvent model and the PyGBe code
Cooper, Christopher D
2015-01-01
Protein-surface interactions are ubiquitous in biological processes and bioengineering, yet are not fully understood. In the field of biosensors, a key factor in biosensor performance is the orientation of biomolecules near charged surfaces. The aim of this work is developing and assessing a computational model to study proteins interacting with charged surfaces and obtain orientation data. After extending the implicit-solvent model used in the open-source code PyGBe and deriving an analytical solution for simple geometry, our careful grid-convergence analysis builds confidence on the correctness and value of our approach for probing protein orientation. Further computational experiments support it: they study preferred orientations for protein GB1 D4' and immunoglobulin G. Sampling the free energy for protein GB1 at a range of tilt and rotation angles with respect to the charged surface, we calculated the probability of the protein orientation and observed a dipolar behavior. This result is consistent with p...
Lin, M. C.; Verboncoeur, J.
2016-10-01
A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.
Directory of Open Access Journals (Sweden)
Jacqueline M Ogier
Full Text Available CHARGE syndrome is a rare human disorder caused by mutations in the gene encoding chromodomain helicase DNA binding protein 7 (CHD7. Characteristics of CHARGE are varied and include developmental ear and hearing anomalies. Here we report a novel mouse model of CHD7 dysfunction, termed Looper. The Looper strain harbours a nonsense mutation (c.5690C>A, p.S1897X within the Chd7 gene. Looper mice exhibit many of the clinical features of the human syndrome, consistent with previously reported CHARGE models, including growth retardation, facial asymmetry, vestibular defects, eye anomalies, hyperactivity, ossicle malformation, hearing loss and vestibular dysfunction. Looper mice display an otosclerosis-like fusion of the stapes footplate to the cochlear oval window and blepharoconjunctivitis but not coloboma. Looper mice are hyperactive and have vestibular dysfunction but do not display motor impairment.
2016-08-26
and Astronomy, University of Leicester, Leicester, UK, 2Finnish Meteorological Institute, Helsinki, Finland Abstract An MHD-based model of terrestrial...check confirms that we should continue the analysis with these new simulations. Figure 9 shows the comparison of these newly calculated model count rates...Journal of Geophysical Research: Space Physics Modeling the magnetospheric X-ray emission from solar wind charge exchange with verification from XMM
Irradiation of Neurons with High-Energy Charged Particles: An In Silico Modeling Approach.
Directory of Open Access Journals (Sweden)
Murat Alp
2015-08-01
Full Text Available In this work, a stochastic computational model of microscopic energy deposition events is used to study for the first time damage to irradiated neuronal cells of the mouse hippocampus. An extensive library of radiation tracks for different particle types is created to score energy deposition in small voxels and volume segments describing a neuron's morphology that later are sampled for given particle fluence or dose. Methods included the construction of in silico mouse hippocampal granule cells from neuromorpho.org with spine and filopodia segments stochastically distributed along the dendritic branches. The model is tested with high-energy (56Fe, (12C, and (1H particles and electrons. Results indicate that the tree-like structure of the neuronal morphology and the microscopic dose deposition of distinct particles may lead to different outcomes when cellular injury is assessed, leading to differences in structural damage for the same absorbed dose. The significance of the microscopic dose in neuron components is to introduce specific local and global modes of cellular injury that likely contribute to spine, filopodia, and dendrite pruning, impacting cognition and possibly the collapse of the neuron. Results show that the heterogeneity of heavy particle tracks at low doses, compared to the more uniform dose distribution of electrons, juxtaposed with neuron morphology make it necessary to model the spatial dose painting for specific neuronal components. Going forward, this work can directly support the development of biophysical models of the modifications of spine and dendritic morphology observed after low dose charged particle irradiation by providing accurate descriptions of the underlying physical insults to complex neuron structures at the nano-meter scale.
Optimal Day-ahead Charging Scheduling of Electric Vehicles through an Aggregative Game Model
DEFF Research Database (Denmark)
Liu, Zhaoxi; Wu, Qiuwei; Huang, Shaojun
2017-01-01
The electric vehicle (EV) market has been growing rapidly around the world. With large scale deployment of EVs in power systems, both the grid and EV owners will benefit if the flexible demand of EV charging is properly managed through the electricity market. When EV charging demand is considerable...
Charge Exchange Induced X-ray Emission of Fe XXV and Fe XXVI via a Streamlined Model
Mullen, P D; Lyons, D; Stancil, P C
2016-01-01
Charge exchange is an important process for the modeling of X-ray spectra obtained by the Chandra, XMM-Newton, and Suzaku X-ray observatories, as well as the anticipated Astro-H mission. The understanding of the observed X-ray spectra produced by many astrophysical environments is hindered by the current incompleteness of available atomic and molecular data -- especially for charge exchange. Here, we implement a streamlined program set that applies quantum defect methods and the Landau-Zener theory to generate total, n-resolved, and nlS-resolved cross sections for any given projectile ion/ target charge exchange collision. Using this data in a cascade model for X-ray emission, theoretical spectra for such systems can be predicted. With these techniques, Fe25+ and Fe26+ charge exchange collisions with H, He, H2, N2, H2O, and CO are studied for single electron capture. These systems have been selected as they illustrate computational difficulties for high projectile charges. Further, Fe XXV and Fe XXVI emission...
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
Most current electrostatic surface complexation models describing ionic binding at the particle/water interface rely on the use of Poisson - Boltzmann (PB) theory for relating diffuse layer charge densities to diffuse layer electrostatic potentials. PB theory is known to contain ...
Pairs of charged heavy fermions from an $SU(3)_{L}(-)U(1)_{N}$ model at $e^{+}e^{-}$ colliders
Cieza-Montalvo, J E; 10.1103/PhysRevD.67.075022
2003-01-01
We investigate the production, backgrounds, and signatures of pairs of charged heavy fermions using the SU(3)/sub L/(-)U(1)/sub N/ electroweak model in e/sup +/e/sup -/ colliders (Next Linear Collider and CERN Linear Collider). We also analyze the indirect evidence for a boson Z'. (23 refs).
Comparison of various models to describe the charge-pH dependence of poly(acrylic acid)
Lützenkirchen, J.; Male, van J.; Leermakers, F.A.M.; Sjöberg, S.
2011-01-01
The charge of poly(acrylic acid) (PAA) in dilute aqueous solutions depends on pH and ionic strength. We report new experimental data and test various models to describe the deprotonation of PAA in three different NaCl concentrations. A simple surface complexation approach is found to be very success
Energy Technology Data Exchange (ETDEWEB)
Plimley, Brian, E-mail: brian.plimley@gmail.com [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Coffer, Amy; Zhang, Yigong [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Vetter, Kai [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States)
2016-08-11
Previously, scientific silicon charge-coupled devices (CCDs) with 10.5-μm pixel pitch and a thick (650 μm), fully depleted bulk have been used to measure gamma-ray-induced fast electrons and demonstrate electron track Compton imaging. A model of the response of this CCD was also developed and benchmarked to experiment using Monte Carlo electron tracks. We now examine the trade-off in pixel pitch and electronic noise. We extend our CCD response model to different pixel pitch and readout noise per pixel, including pixel pitch of 2.5 μm, 5 μm, 10.5 μm, 20 μm, and 40 μm, and readout noise from 0 eV/pixel to 2 keV/pixel for 10.5 μm pixel pitch. The CCD images generated by this model using simulated electron tracks are processed by our trajectory reconstruction algorithm. The performance of the reconstruction algorithm defines the expected angular sensitivity as a function of electron energy, CCD pixel pitch, and readout noise per pixel. Results show that our existing pixel pitch of 10.5 μm is near optimal for our approach, because smaller pixels add little new information but are subject to greater statistical noise. In addition, we measured the readout noise per pixel for two different device temperatures in order to estimate the effect of temperature on the reconstruction algorithm performance, although the readout is not optimized for higher temperatures. The noise in our device at 240 K increases the FWHM of angular measurement error by no more than a factor of 2, from 26° to 49° FWHM for electrons between 425 keV and 480 keV. Therefore, a CCD could be used for electron-track-based imaging in a Peltier-cooled device.
Directory of Open Access Journals (Sweden)
Hanafi H.
2016-01-01
Full Text Available This paper investigates the performance and emission characteristics of HCCI engines fueled with oxygenated fuels (ethanol blend. A modeling study was conducted to investigate the impact of ethanol addition on the performance, combustion and emission characteristics of a Homogeneous Charge Compression Ignition (HCCI engine fueled by diesel. One dimensional simulation was conducted using the renowned commercial software for diesel and its blend fuels with 5% (E5 and 10% ethanol (E10 (in vol. under full load condition at variable engine speed ranging from 1000 to 2750 rpm with 250 rpm increment. The model was then validated with other researcher’s experimental result. Model consists of intake and exhaust systems, cylinder, head, valves and port geometries. Performance tests were conducted for volumetric efficiency, brake engine torque, brake power, brake mean effective pressure, brake specific fuel consumption, and brake thermal efficiency, while exhaust emissions were analyzed for carbon monoxide (CO and unburned hydrocarbons (HC. The results showed that blending diesel with ethanol increases the volumetric efficiency, brake specific fuel consumption and brake thermal efficiency, while it decreases brake engine torque, brake power and brake mean effective pressure. In term of emission characteristics, the CO emissions concentrations in the engine exhaust decrease significantly with ethanol as additive. But for HC emission, its concentration increase when apply in high engine speed. In conclusion, using Ethanol as fuel additive blend with Diesel operating in HCCI shows a good result in term of performance and emission in low speed but not recommended to use in high speed engine. Ethanol-diesel blends need to researched more to make it commercially useable.
Plimley, Brian; Coffer, Amy; Zhang, Yigong; Vetter, Kai
2016-08-01
Previously, scientific silicon charge-coupled devices (CCDs) with 10.5-μm pixel pitch and a thick (650 μm), fully depleted bulk have been used to measure gamma-ray-induced fast electrons and demonstrate electron track Compton imaging. A model of the response of this CCD was also developed and benchmarked to experiment using Monte Carlo electron tracks. We now examine the trade-off in pixel pitch and electronic noise. We extend our CCD response model to different pixel pitch and readout noise per pixel, including pixel pitch of 2.5 μm, 5 μm, 10.5 μm, 20 μm, and 40 μm, and readout noise from 0 eV/pixel to 2 keV/pixel for 10.5 μm pixel pitch. The CCD images generated by this model using simulated electron tracks are processed by our trajectory reconstruction algorithm. The performance of the reconstruction algorithm defines the expected angular sensitivity as a function of electron energy, CCD pixel pitch, and readout noise per pixel. Results show that our existing pixel pitch of 10.5 μm is near optimal for our approach, because smaller pixels add little new information but are subject to greater statistical noise. In addition, we measured the readout noise per pixel for two different device temperatures in order to estimate the effect of temperature on the reconstruction algorithm performance, although the readout is not optimized for higher temperatures. The noise in our device at 240 K increases the FWHM of angular measurement error by no more than a factor of 2, from 26° to 49° FWHM for electrons between 425 keV and 480 keV. Therefore, a CCD could be used for electron-track-based imaging in a Peltier-cooled device.
Experimental charge-density studies: data reduction and model quality: the more the better?
Herbst-Irmer, Regine; Stalke, Dietmar
2017-08-01
In this review, recent developments concerning data and model quality in experimental charge-density investigations from a personal view-point are described. Data quality is not only achieved by the high resolution, high I/σ(I) values, low merging R values and high multiplicity. The quality of the innermost reflections especially is crucial for mapping the density distribution of the outermost valence electrons and can be monitored by (I/σ)(asymptotic). New detector technologies seem to be promising improvements. Empirical corrections to correct for low-energy contamination of mirror-focused X-ray data and for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering are described. Shashlik-like residual density patterns can indicate the need for an anharmonic description of the thermal motion of individual atoms. The physical reliability of the derived model must be thoroughly analysed. The derived probability density functions for the mean-squared atomic vibrational displacements especially should have only small negative values. The treatment of H atoms has been improved by methods to estimate anisotropic thermal motion. For very high resolution data, the polarization of the core density cannot be neglected. Several tools to detect systematic errors are described. A validation tool is presented that easily detects when the refinement of additional parameters yields a real improvement in the model or simply overfits the given data. In all investigated structures, it is proved that the multipole parameters of atoms with a comparable chemical environment should be constrained to be identical. The use of restraints could be a promising alternative.
Form factors and transverse charge and magnetization densities in the hard-wall AdS/QCD model
Mondal, Chandan
2016-01-01
We present a study of the flavor form factors in the framework of a hard-wall AdS/QCD model and compare with the available experimental data. We obtain the flavor form factors by decomposing the Dirac and Pauli form factors for the nucleons using the charge and isospin symmetry. Further, we present a detailed study of the flavor structures of the charge and anomalous magnetization densities in the transverse plane. Both the unpolarized and the transversely polarized nucleons are considered here. We compare the AdS/QCD results with two standard phenomenological parametrizations.
Zhu, Liping
2017-05-01
New energy car charging equipment is the development and popularization of new energy vehicles. It has the nature of quasi-public goods. Due to the large number of construction projects, wide distribution, big investment, it needs huge sums of money. PPP mode is a new financing model and has the inherent driving force to lead the idea the technology and the system innovation. The government and the social subject cooperate on the basis of the spirit of contract thus achieve benefit sharing. This mode effectively improve the operation of new energy vehicle charging facilities operating efficiency
Charged Fermion Masses and Mixing from a SU(3) Family Symmetry Model
Hernandez-Galeana, Albino
2016-01-01
Within the framework of a Beyond Standard Model (BSM) with a local $SU(3)$ family symmetry, we report an updated fit of parameters which account for the known spectrum of quarks and charged lepton masses and the quark mixing in a $4\\times 4$ non-unitary $V_{CKM}$. In this scenario, ordinary heavy fermions, top and bottom quarks and tau lepton, become massive at tree level from Dirac See-saw mechanisms implemented by the introduction of a new set of $SU(2)_L$ weak singlet vector-like fermions, $U,D,E,N$, with $N$ a sterile neutrino. The $N_{L,R}$ sterile neutrinos allow the implementation of a $8\\times 8$ general See-saw Majorana neutrino mass matrix with four massless eigenvalues at tree level. Hence, light fermions, including neutrinos, obtain masses from loop radiative corrections mediated by the massive $SU(3)$ gauge bosons. $SU(3)$ family symmetry is broken spontaneously in two stages, whose hierarchy of scales yield an approximate $SU(2)$ global symmetry associated with the $Z_1, Y_1^\\pm$ gauge boson mas...
Relativistic effects on the neutron charge form factor in the constituent quark model
Cardarelli, F
1999-01-01
The neutron charge form factor GEn(Q**2) is investigated within a constituent quark model formulated on the light-front. It is shown that, if the quark initial motion is neglected in the Melosh rotations, the Dirac neutron form factor F1n(Q**2) receives a relativistic correction which cancels exactly against the Foldy term in GEn(Q**2), as it has been recently argued by Isgur. Moreover, at the same level of approximation the ratio of the proton to neutron magnetic form factors GMp(Q**2)/GMn(Q**2) is still given by the naive SU(6)-symmetry expectation, -3/2. However, it is also shown that the full Melosh rotations break SU(6) symmetry, giving rise to GEn(Q**2) neq 0 and GMp(Q**2)/GMn(Q**2) neq -3/2 even when a SU(6)-symmetric canonical wave function is assumed. It turns out that relativistic effects alone cannot explain simultaneously the experimental data on GEn(Q**2) and GMp(Q**2)/GMn(Q**2).
Spectral Modeling of the Charge-Exchange X-ray Emission from M82
Zhang, Shuinai; Ji, Li; Smith, Randall K; Foster, Adam R; Zhou, Xin
2014-01-01
It has been proposed that the charge exchange (CX) process at the interface between hot and cool interstellar gases could contribute significantly to the observed soft X-ray emission in star forming galaxies. We analyze the XMM-Newton/RGS spectrum of M82, using a newly developed CX model combined with a single-temperature thermal plasma to characterize the volume-filling hot gas. The CX process is largely responsible for not only the strongly enhanced forbidden lines of the K$\\alpha$ triplets of various He-like ions, but also good fractions of the Ly$\\alpha$ transitions of C VI (~87%), O VIII and N VII ($\\gtrsim$50%) as well. In total about a quarter of the X-ray flux in the RGS 6-30 \\AA\\ band originates in the CX. We infer an ion incident rate of $3\\times10^{51}\\,\\rm{s^{-1}}$ undergoing CX at the hot and cool gas interface, and an effective area of the interface as $\\sim2\\times10^{45}\\,{\\rm cm^2}$ that is one order of magnitude larger than the cross section of the global biconic outflow. With the CX contribu...
Natali, Dario; Caironi, Mario
2012-03-15
A high-mobility organic semiconductor employed as the active material in a field-effect transistor does not guarantee per se that expectations of high performance are fulfilled. This is even truer if a downscaled, short channel is adopted. Only if contacts are able to provide the device with as much charge as it needs, with a negligible voltage drop across them, then high expectations can turn into high performances. It is a fact that this is not always the case in the field of organic electronics. In this review, we aim to offer a comprehensive overview on the subject of current injection in organic thin film transistors: physical principles concerning energy level (mis)alignment at interfaces, models describing charge injection, technologies for interface tuning, and techniques for characterizing devices. Finally, a survey of the most recent accomplishments in the field is given. Principles are described in general, but the technologies and survey emphasis is on solution processed transistors, because it is our opinion that scalable, roll-to-roll printing processing is one, if not the brightest, possible scenario for the future of organic electronics. With the exception of electrolyte-gated organic transistors, where impressively low width normalized resistances were reported (in the range of 10 Ω·cm), to date the lowest values reported for devices where the semiconductor is solution-processed and where the most common architectures are adopted, are ∼10 kΩ·cm for transistors with a field effect mobility in the 0.1-1 cm(2)/Vs range. Although these values represent the best case, they still pose a severe limitation for downscaling the channel lengths below a few micrometers, necessary for increasing the device switching speed. Moreover, techniques to lower contact resistances have been often developed on a case-by-case basis, depending on the materials, architecture and processing techniques. The lack of a standard strategy has hampered the progress of the
Cycle life testing and modeling of graphite/LiCoO2 cells under different state of charge ranges
Saxena, Saurabh; Hendricks, Christopher; Pecht, Michael
2016-09-01
Lithium-ion batteries are used for energy storage in a wide array of applications, and do not always undergo full charge and discharge cycling. This study quantifies the effect of partial charge-discharge cycling on Li-ion battery capacity loss by means of cycling tests conducted on graphite/LiCoO2 pouch cells under different state of charge (SOC) ranges and discharge currents. The results are used to develop a model of capacity fade for batteries under full or partial cycling conditions. This study demonstrates that all of the variables studied including mean SOC, change in SOC (ΔSOC) and discharge rate have a significant impact on capacity loss rate during the cycling operation. This study is useful in identifying the SOC ranges with slow degradation rates.
Forssén, C.; Caurier, E.; Navrátil, P.
2009-02-01
Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole and magnetic-dipole moments are in good agreement with experimental results with the exception of the Li11 charge radius. The magnetic moments are in particular well described, whereas the absolute magnitudes of the quadrupole moments are about 10% too small. The small magnitude of the Li6 quadrupole moment is reproduced, and with the CD-Bonn NN potential, also its correct sign.
Energy Technology Data Exchange (ETDEWEB)
Tomita, Y., E-mail: tomita@swip.ac.cn [Southwestern Institute of Physics, P.O. Box 432, Chengdu 610041, Sichuan (China); Huang, Z.H.; Pan, Y.D. [Southwestern Institute of Physics, P.O. Box 432, Chengdu 610041, Sichuan (China); Kawamura, G. [National Institute for Fusion Science, Toki 509-5292 (Japan); Yan, L.W. [Southwestern Institute of Physics, P.O. Box 432, Chengdu 610041, Sichuan (China)
2015-08-15
Effect of secondary electron emission (SEE) current to dust charging and influence to forces on a dust particle are studied according to the orbital motion limited (OML) model. As higher electron temperature increases the SEE current, the negative dust charge decreases. As a result, the ion friction force on the dust particle decreases. The critical electron temperatures without the dust charge are 75.1, 70.3 and 55.9 eV for graphite and are 31.3, 30.4 and 27.1 eV for tungsten to the temperature ratio T{sub i}/T{sub e} = 0.1, 1.0 and 10.0, respectively. At the critical electron temperature, there is no ion scattering force but the ion absorption force remains finite.
DEFF Research Database (Denmark)
Torto, Lorenzo; Cester, Andrea; Rizzo, Antonio
2017-01-01
We developed an improved model to fit the photocurrent density versus voltage in organic solar cells. The model has been validated by fitting data from P3HT:PCBM solar cells. Our model quantitatively accounts for the band bending near the electrodes caused by charge accumulation in the active layer....... The model explains the position of the built-in and the zero-field voltage, the value of the internal electric field, the impact of electrode materials, and the appearance of multiple inflections. In addition, the model can be used to monitor the cell condition during accelerated lifetests....
Directory of Open Access Journals (Sweden)
Noviadi Arief Rachman
2013-07-01
Full Text Available Charge Simulation Method is one of the field theory that can be used as an approach to calculate the electromagnetic distribution on the electrical conductor. This paper discussed electric field modeling around power transformator by using Matlab to find the safety distance. The safe distance threshold of the electric field to human health refers to WHO and SNI was 5 kV/m. The specification of the power transformator was three phases, 150/20 kV, and 100 MVA. The basic concept is to change the distribution charge on the conductor or dielectric polarization charge with a set of discrete fictitious charge. The value of discrete fictitious charge was equivalent to the potential value of the conductor, and became a reference to calculate the electric field around the surface contour of the selected power transformator. The measurement distance was 5 meter on each side of the transformator surface. The results showed that the magnitude of the electric field at the front side was 5541 V/m, exceeding the safety limits.
Dacuña, Javier
2011-11-28
We have developed and have applied a mobility edge model that takes drift and diffusion currents to characterize the space-charge-limited current in organic semiconductors into account. The numerical solution of the drift-diffusion equation allows the utilization of asymmetric contacts to describe the built-in potential within the device. The model has been applied to extract information of the distribution of traps from experimental current-voltage measurements of a rubrene single crystal from Krellner showing excellent agreement across several orders of magnitude in the current. Although the two contacts are made of the same metal, an energy offset of 580 meV between them, ascribed to differences in the deposition techniques (lamination vs evaporation) was essential to correctly interpret the shape of the current-voltage characteristics at low voltage. A band mobility of 0.13cm 2V-1s-1 for holes is estimated, which is consistent with transport along the long axis of the orthorhombic unit cell. The total density of traps deeper than 0.1 eV was 2.2×1016cm -3. The sensitivity analysis and error estimation in the obtained parameters show that it is not possible to accurately resolve the shape of the trap distribution for energies deeper than 0.3 eV or shallower than 0.1 eV above the valence-band edge. The total number of traps deeper than 0.3 eV, however, can be estimated. Contact asymmetry and the diffusion component of the current play an important role in the description of the device at low bias and are required to obtain reliable information about the distribution of deep traps. © 2011 American Physical Society.
Johnson, Erin R; Salamone, Michela; Bietti, Massimo; DiLabio, Gino A
2013-02-07
Conventional density-functional theory (DFT) has the potential to overbind radical-molecule complexes because of erroneous charge transfer. We examined this behavior by exploring the ability of various DFT approximations to predict fractional charge transfer and by quantifying the overbinding in a series of complexes. It is demonstrated that too much charge is transferred from molecules to radicals when the radical singly unoccupied molecular orbitals are predicted to be erroneously too low in energy relative to the molecule highest occupied molecular orbitals, leading to excessive Coulombic attraction. In this respect, DFT methods formulated with little or no Hartree-Fock exchange perform most poorly. The present results illustrate that the charge-transfer problem is much broader than may have been previously expected and is not limited to conventional (i.e., molecule-molecule) donor-acceptor complexes.
Nonlinear dynamics for charges particle beams with a curved axis in the matrix - recursive model
Energy Technology Data Exchange (ETDEWEB)
Dymnikov, A.D. [University of St Petersburg, (Russian Federation). Institute of Computational Mathematics and Control Process
1993-12-31
In this paper a new matrix and recursive approach has been outlined for treating nonlinear optics of charged particle beams. This approach is a new analytical and computational tool for designers of optimal beam control systems. 9 refs.
Kim, Ilsoo; Warshel, Arieh
2016-01-28
The voltage sensitivity of membrane proteins is reflected in the response of the voltage sensing domains (VSDs) to the changes in membrane potential. This response is implicated in the displacement of positively charged residues, associated with the conformational changes of VSDs. The displaced charges generate nonlinear (i.e., voltage-dependent) capacitance current called the gating current (and its corresponding gating charge), which is a key experimental quantity that characterizes voltage activation in VSMP. However, the relevant theoretical/computational approaches, aimed to correlate the structural information on VSMP to electrophysiological measurements, have been rather limited, posing a broad challenge in computer simulations of VSMP. Concomitant with the development of our coarse-graining (CG) model of voltage coupling, we apply our theoretical framework for the treatments of voltage effects in membrane proteins to modeling the VSMP activation, taking the VSDs (Ci-VSD) derived from the Ciona intestinalis voltage sensitive phosphatase (Ci-VSP) as a model system. Our CG model reproduces the observed gating charge of Ci-VSD activation in several different perspectives. In particular, a new closed-form expression of the gating charge is evaluated in both nonequilibrium and equilibrium ways, while considering the fluctuation-dissipation relation that connects a nonequilibrium measurement of the gating charge to an equilibrium measurement of charge fluctuations (i.e., the voltage-independent linear component of membrane capacitance). In turn, the expression uncovers a novel link that connects an equilibrium measurement of the voltage-independent linear capacitance to a nonequilibrium measurement of the voltage-dependent nonlinear capacitance (whose integral over voltage is equal to the gating charge). In addition, our CG model yields capacitor-like voltage dependent free energy parabolas, resulting in the free energy difference and the free energy barrier for
Space-charge-dominated mass spectrometry ion sources: Modeling and sensitivity.
Busman, M; Sunner, J; Vogel, C R
1991-01-01
The factors determining the sensitivity of space-charge-dominated (SCD) unipolar ion sources, such as electrospray (ESP) and corona atmospheric pressure ionization (API) have been studied theoretically. The most important parameters are the ion density and ion drift time in the vicinity of the sampling orifice. These are obtained by solving a system of differential equations, "the space-charge problem." For some simple geometries, analytical solutions are known. For a more realistic "needle-in-can" geometry, a solution to the space-charge problem was obtained using a finite-element method. The results illustrate some general characteristics of SCD ion sources. It is shown that for typical operating conditions the minimum voltage required to overcome the space-charge effect in corona API or ESP ion sources constitutes a dominant or significant fraction of total applied voltage. Further, the electric field and the ion density in the region of the ion-sampling orifice as well as the ion residence time in the source are determined mainly by the space charge. Finally, absolute sensitivities of corona API ion sources were calculated by using a geometry-independent treatment of space charge.
Liu, Baoshun
2016-04-28
In photocatalysis, it is known that light intensity, organic concentration, and temperature affect the photocatalytic activity by changing the microscopic kinetics of holes and electrons. However, how the microscopic kinetics of holes and electrons relates to the photocatalytic activity was not well known. In the present research, we developed a Monte-Carlo random walking model that involved all of the charge kinetics, including the photo-generation, the recombination, the transport, and the interfacial transfer of holes and electrons, to simulate the overall photocatalytic reaction, which we called a "computer experiment" of photocatalysis. By using this model, we simulated the effect of light intensity, temperature, and organic surface coverage on the photocatalytic activity and the density of the free electrons that accumulate in the simulated system. It was seen that the increase of light intensity increases the electron density and its mobility, which increases the probability for a hole/electron to find an electron/hole for recombination, and consequently led to an apparent kinetics that the quantum yield (QY) decreases with the increase of light intensity. It was also seen that the increase of organic surface coverage could increase the rate of hole interfacial transfer and result in the decrease of the probability for an electron to recombine with a hole. Moreover, the increase of organic coverage on the nano-material surface can also increase the accumulation of electrons, which enhances the mobility for electrons to undergo interfacial transfer, and finally leads to the increase of photocatalytic activity. The simulation showed that the temperature had a more complicated effect, as it can simultaneously change the activation of electrons, the interfacial transfer of holes, and the interfacial transfer of electrons. It was shown that the interfacial transfer of holes might play a main role at low temperature, with the temperature-dependence of QY
Ridley, Moira K.; Hiemstra, Tjisse; Machesky, Michael L.; Wesolowski, David J.; van Riemsdijk, Willem H.
2012-10-01
The adsorption of Y3+ and Nd3+ onto rutile has been evaluated over a wide range of pH (3-11) and surface loading conditions, as well as at two ionic strengths (0.03 and 0.3 m), and temperatures (25 and 50 °C). The experimental results reveal the same adsorption behavior for the two trivalent ions onto the rutile surface, with Nd3+ first adsorbing at slightly lower pH values. The adsorption of both Y3+ and Nd3+ commences at pH values below the pHznpc of rutile. The experimental results were evaluated using a charge distribution (CD) and multisite complexation (MUSIC) model, and Basic Stern layer description of the electric double layer (EDL). The coordination geometry of possible surface complexes were constrained by molecular-level information obtained from X-ray standing wave measurements and molecular dynamic (MD) simulation studies. X-ray standing wave measurements showed an inner-sphere tetradentate complex for Y3+ adsorption onto the (1 1 0) rutile surface (Zhang et al., 2004b). The MD simulation studies suggest additional bidentate complexes may form. The CD values for all surface species were calculated based on a bond valence interpretation of the surface complexes identified by X-ray and MD. The calculated CD values were corrected for the effect of dipole orientation of interfacial water. At low pH, the tetradentate complex provided excellent fits to the Y3+ and Nd3+ experimental data. The experimental and surface complexation modeling results show a strong pH dependence, and suggest that the tetradentate surface species hydrolyze with increasing pH. Furthermore, with increased surface loading of Y3+ on rutile the tetradentate binding mode was augmented by a hydrolyzed-bidentate Y3+ surface complex. Collectively, the experimental and surface complexation modeling results demonstrate that solution chemistry and surface loading impacts Y3+ surface speciation. The approach taken of incorporating molecular-scale information into surface complexation models
Xu, Hao-jie
2017-02-01
The effects of volume corrections and resonance decays (the resulting correlations between positive charges and negative charges) on cumulants of net-proton distributions and net-charge distributions are investigated by using a Monte Carlo hadron resonance gas (MCHRG) model. The required volume distributions are generated by a Monte Carlo Glauber (MC-Glb) model. Except the variances of net-charge distributions, the MCHRG model with more realistic simulations of volume corrections, resonance decays and acceptance cuts can reasonably explain the data of cumulants of net-proton distributions and net-charge distributions reported by the STAR collaboration. The MCHRG calculations indicate that both the volume corrections and resonance decays make the cumulant products of net-charge distributions deviate from the Skellam expectations: the deviations of Sσ and κσ2 are dominated by the former effect while the deviations of ω are dominated by the latter one.
Götz, Kathrin; Meier, Florian; Gatti, Carlo; Burow, Asbjörn M; Sierka, Marek; Sauer, Joachim; Kaupp, Martin
2010-11-15
The charge density and its Laplacian at the Li-C and C-H bond critical points and other features of the electron density distribution of the methyl lithium crystal have been compared by density functional methods for (i) the isolated (LiCH(3))(4) tetramer or larger clusters, (ii) for quantum mechanically treated clusters in polarizable continuum model (PCM) surroundings, (iii) for clusters augmented by the periodic electrostatic embedded cluster model (PEECM), and for (iv) the periodic crystal. Comparisons with identical functional and basis sets indicate that both PCM and PEECM embedding of only a tetramer did not fully account for the environmental effect. In contrast, embedding of a full unit cell gave results that were essentially converged to the periodic crystal data. Effects of basis set and exchange correlation functional on the QTAIM bond descriptors are of a comparable order of magnitude as the crystal environmental effects. In this context, embedded cluster computations provide distinct advantages over explicit solid-state calculations with respect to their freedom of the choice of computational and theoretical level. This is demonstrated by embedded MP2 calculations.
Application of Gauss's law space-charge limited emission model in iterative particle tracking method
Energy Technology Data Exchange (ETDEWEB)
Altsybeyev, V.V., E-mail: v.altsybeev@spbu.ru; Ponomarev, V.A.
2016-11-01
The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. The results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.
Energy Technology Data Exchange (ETDEWEB)
Kano, Shinya; Maeda, Kosuke; Majima, Yutaka, E-mail: majima@msl.titech.ac.jp [Materials and Structures Laboratory, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Tanaka, Daisuke [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Institute for Chemical Research, Kyoto University, Uji 611-0011 (Japan); Sakamoto, Masanori [Institute for Chemical Research, Kyoto University, Uji 611-0011 (Japan); PRESTO, Japan Science and Technology Agency, Uji 611-0011 (Japan); Teranishi, Toshiharu [Institute for Chemical Research, Kyoto University, Uji 611-0011 (Japan)
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), 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.
Bazeia, D; Nascimento, J R S; Ribeiro, R F; Wotzasek, C
2001-01-01
We study the equivalence between a nonlinear self-dual model (NSD) with the Born-Infeld-Chern-Simons (BICS) models using an iterative gauge embedding procedure that produces the duality mapping, including the case where the NSD model is minimally coupled to dynamical, U(1) charged fermionic matter. The duality mapping introduces a current-current interaction term while at the same time the minimal coupling of the original nonlinear self-dual model is replaced by a non-minimal magnetic like coupling in the BICS side.
The neutrino charge radius as a probe of physics beyond the standard model
Energy Technology Data Exchange (ETDEWEB)
Novales-Sanchez, H.; Toscano, J. J. [Facultad de Ciencias Fisico Matematicas, Benemerita Universidad Autonoma de Puebla, Apartado Postal 1152, Puebla, Pue (Mexico); Rosado, A.; Santiago-Olan, V. [Instituto de Fisica, Benemerita Universidad Autonoma de Puebla. Apdo. Postal J-48, C.P. 72570 Puebla, Pue (Mexico)
2013-06-12
In this paper, we review the search of possible physics effects beyond the standard model on the electromagnetic charge and anapole form factors, f{sub Q}(q{sup 2}) and f{sub A}(q{sup 2}), for a no massive Dirac neutrino, when these quantities are calculated in the frame of an effective electroweak Yang-Mills theory, which induces the most general SU{sub L}(2)-invariant Lorentz tensor structure of nonrenormalizable type for the WW{gamma} vertex. We found that in this frame, besides the standard model contribution, the additional contribution to f{sub Q}(q{sup 2}) and f{sub A}(q{sup 2}) (f{sub Q}{sup O{sub W}}(q{sup 2}) and f{sub A}{sup O{sub W}}(q{sup 2}), respectively) are gauge independent and finite functions of q{sup 2} after adopting a renormalization scheme. These form factors, f{sub Q}{sup O{sub W}}(q{sup 2}) and f{sub A}{sup O{sub W}}(q{sup 2}), get contribution at the one loop level only from the proper neutrino electromagnetic vertex. Besides, the relation f{sub Q}{sup eff}(q{sup 2}) = q{sup 2}f{sub A}{sup eff}(q{sup 2})(f{sub Q}{sup eff}(q{sup 2}) = f{sub Q}{sup SM}(q{sup 2})+f{sub Q}{sup O{sub W}}(q{sup 2}),f{sub A}{sup eff}(q{sup 2}) = f{sub A}{sup SM}(q{sup 2})+f{sub A}{sup O{sub W}}(q{sup 2})) is still fulfilled and hence the relation a{sub v}{sup eff} =
Kuechler, Erich R.
Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena. This dissertation describes the development, implementation and parameterization of two methods for the accurate modeling of chemical reactions in aqueous environments, with a concerted scientific effort towards the inclusion of charge-dependent non-bonded non-electrostatic interactions into currently used computational frameworks. The first of these models, QXD, modifies interactions in a hybrid quantum mechanical/molecular (QM/MM) mechanical framework to overcome the current limitations of 'atom typing' QM atoms; an inaccurate and non-intuitive practice for chemically active species as these static atom types are dictated by the local bonding and electrostatic environment of the atoms they represent, which will change over the course of the simulation. The efficacy QXD model is demonstrated using a specific reaction parameterization (SRP) of the Austin Model 1 (AM1) Hamiltonian by simultaneously capturing the reaction barrier for chloride ion attack on methylchloride in solution and the solvation free energies of a series of compounds including the reagents of the reaction. The second, VRSCOSMO, is an implicit solvation model for use with the DFTB3/3OB Hamiltonian for biochemical reactions; allowing for accurate modeling of ionic compound solvation properties while overcoming the discontinuous nature of conventional PCM models when chemical reaction coordinates. The VRSCOSMO model is shown to accurately model the solvation properties of over 200 chemical compounds while also providing smooth, continuous reaction surfaces for a series of biologically motivated phosphoryl transesterification reactions. Both of these methods incorporate charge-dependent behavior into the non-bonded interactions variationally, allowing the 'size' of atoms to change in meaningful ways with respect to changes in local charge state, as to provide an accurate, predictive and
Theoretical modeling of charge trapping in crystalline and amorphous Al2O3
Dicks, Oliver A.; Shluger, Alexander L.
2017-08-01
The characteristics of intrinsic electron and hole trapping in crystalline and amorphous Al2O3 have been studied using density functional theory (DFT). Special attention was paid to enforcing the piece-wise linearity of the total energy with respect to electron number through the use of a range separated, hybrid functional PBE0-TC-LRC (Guidon et al 2009 J. Chem. Theory Comput. 5 3010) in order to accurately model the behaviour of localized states. The tuned functional is shown to reproduce the geometric and electronic structures of the perfect crystal as well as the spectroscopic characteristics of MgAl hole centre in corundum α-Al2O3. An ensemble of ten amorphous Al2O3 structures was generated using classical molecular dynamics and a melt and quench method and their structural characteristics compared with the experimental data. The electronic structure of amorphous systems was characterized using the inverse participation ratio method. Electrons and holes were then introduced into both crystalline and amorphous alumina structures and their properties calculated. Holes are shown to trap spontaneously in both crystalline and amorphous alumina. In the crystalline phase they localize on single O ion with the trapping energy of 0.38 eV. In amorphous phase, holes localize on two nearest neighbour oxygen sites with an average trapping energy of 1.26 eV, with hole trapping sites separated on average by about 8.0 Å. No electron trapping is observed in the material. Our results suggest that trapping of positive charge can be much more severe and stable in amorphous alumina rather than in crystalline samples.
Knockdown of fbxl10/kdm2bb rescues chd7 morphant phenotype in a zebrafish model of CHARGE syndrome.
Balow, Stephanie A; Pierce, Lain X; Zentner, Gabriel E; Conrad, Patricia A; Davis, Stephani; Sabaawy, Hatem E; McDermott, Brian M; Scacheri, Peter C
2013-10-01
CHARGE syndrome is a sporadic autosomal-dominant genetic disorder characterized by a complex array of birth defects so named for its cardinal features of ocular coloboma, heart defects, choanal atresia, growth retardation, genital abnormalities, and ear abnormalities. Approximately two-thirds of individuals clinically diagnosed with CHARGE syndrome have heterozygous loss-of-function mutations in the gene encoding chromodomain helicase DNA-binding protein 7 (CHD7), an ATP-dependent chromatin remodeler. To examine the role of Chd7 in development, a zebrafish model was generated through morpholino (MO)-mediated targeting of the zebrafish chd7 transcript. High doses of chd7 MO induce lethality early in embryonic development. However, low dose-injected embryos are viable, and by 4 days post-fertilization, morphant fish display multiple defects in organ systems analogous to those affected in humans with CHARGE syndrome. The chd7 morphants show elevated expression of several potent cell-cycle inhibitors including ink4ab (p16/p15), p21 and p27, accompanied by reduced cell proliferation. We also show that Chd7 is required for proper organization of neural crest-derived craniofacial cartilage structures. Strikingly, MO-mediated knockdown of the jumonji domain-containing histone demethylase fbxl10/kdm2bb, a repressor of ribosomal RNA (rRNA) genes, rescues cell proliferation and cartilage defects in chd7 morphant embryos and can lead to complete rescue of the CHARGE syndrome phenotype. These results indicate that CHARGE-like phenotypes in zebrafish can be mitigated through modulation of fbxl10 levels and implicate FBXL10 as a possible therapeutic target in CHARGE syndrome.
A schematic model for energy and charge transfer in the chlorophyll complex
DEFF Research Database (Denmark)
Bohr, Henrik; Malik, F.B.
2011-01-01
A theory for simultaneous charge and energy transfer in the carotenoid-chlorophyll-a complex is presented here and discussed. The observed charge transfer process in these chloroplast complexes is reasonably explained in terms of this theory. In addition, the process leads to a mechanism to drive...... an electron in a lower to a higher-energy state, thus providing a mechanism for the ejection of the electron to a nearby molecule (chlorophyll) or into the environment. The observed lifetimes of the electronically excited states are in accord/agreement with the investigations of Sundström et al....... and are in the range of pico-seconds and less. The change in electronic charge distribution in internuclear space as the system undergoes an electronic transition to a higher-energy state could, under appropriate physical conditions, lead to oscillating dipoles capable of transmitting energy from the carotenoid-chlorophylls...
Modeling and Simulation of Piezoelectrically Driven Self-Charging Lithium Ion Batteries.
Wang, Zhiguo
2017-05-10
Self-charging lithium ion batteries (SCLIBs) that hybridize mechanical energy harvesting and storage processes into one process can be fabricated using a piezoelectric polyvinylidene fluoride (PVDF) film as a separator in lithium ion batteries. In this paper, the deintercalation reaction at LiCoO2 and intercalation reaction at graphite were studied under an internal piezoelectric field using density functional theory. It was found that the internal piezoelectric field applied on the anode can increase intercalation energies and diffusion behavior, at the same time, and the internal piezoelectric field facilitates the deintercalation reaction at the cathode. The simulation results revealed the self-charging mechanism of SCLIBs, in which the piezoelectric potential can assist the deintercalation and intercalation proccesses at the cathode and anode upon self-charging, which may be responsible for the experimentally observed efficiency of SCLIBs.
Space Charge Effects and Advanced Modelling for CERN Low Energy Machines
AUTHOR|(CDS)2088716; Rumolo, Giovanni
The strong space charge regime of future operation of CERN’s circular particle accelerators is investigated and mitigation strategies are developed in the framework of the present thesis. The intensity upgrade of the injector chain of Large Hadron Collider (LHC) prepares the particle accelerators to meet the requirements of the High-Luminosity LHC project. Producing the specified characteristics of the future LHC beams imperatively relies on injecting brighter bunches into the Proton Synchrotron Booster (PSB), the downstream Proton Synchrotron (PS) and eventually the Super Proton Synchrotron (SPS). The increased brightness, i.e. bunch intensity per transverse emittance, entails stronger beam self-fields which can lead to harmful interaction with betatron resonances. Possible beam emittance growth and losses as a consequence thereof threaten to degrade the beam brightness. These space charge effects are partly mitigated by the upgrade of the PSB and PS injection energies. Nevertheless, the space charge tune ...
Electro-osmosis in kaolinite with pH-dependent surface charge modelling by homogenization
Directory of Open Access Journals (Sweden)
Sidarta A. Lima
2010-03-01
Full Text Available A new three-scale model to describe the coupling between pH-dependent flows and transient ion transport, including adsorption phenomena in kaolinite clays, is proposed. The kaolinite is characterized by three separate nano/micro and macroscopic length scales. The pore (micro-scale is characterized by micro-pores saturated by an aqueous solution containing four monovalent ions and charged solid particles surrounded by thin electrical double layers. The movement of the ions is governed by the Nernst-Planck equations, and the influence of the double layers upon the flow is dictated by the Helmholtz-Smoluchowski slip boundary condition on the tangential velocity. In addition, an adsorption interface condition for the Na+ transportis postulated to capture its retention in the electrical double layer. Thetwo-scalenano/micro model including salt adsorption and slip boundary condition is homogenized to the Darcy scale and leads to the derivation of macroscopic governing equations. One of the notable features of the three-scale model is there construction of the constitutive law of effective partition coefficient that governs the sodium adsorption in the double layer. To illustrate the feasibility of the three-scale model in simulating soil decontamination by electrokinetics, the macroscopic model is discretized by the finite volume method and the desalination of a kaolinite sample by electrokinetics is simulated.Neste artigo propomos um modelo em três escalas para descrever o acoplamento entre o fluxo eletroosmótico e o transporte de íons incluindo fenômenos de adsorção em uma caulinita. A argila é caracterizada por três escalas nano/micro e macroscópica. A escala microscópica é constituída por micro-poros saturados por uma solução aquosa contendo quatro íons monovalentes e partículas sólidas carregadas eletricamente circundadas por uma dupla camada elétrica fina. O movimento dos íons é governado pelas equações de Nernst-Planck e a
Microscopic modeling of mass and charge distributions in the spontaneous fission of 240Pu
Sadhukhan, Jhilam; Schunck, Nicolas
2016-01-01
In this letter, we outline a methodology to calculate microscopically mass and charge distributions of spontaneous fission yields. We combine the multi-dimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. We obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240Pu are sensitive both to the dissipation in collective motion and to adiabatic characteristics.
Relativistic Dynamics of a Charged Sphere: Updating the Lorentz-Abraham Model
1992-02-01
electrornagritic forces of tI.’cs chI arge. Flor a stationiary charged sphere, as lhimnicar exp~ lainied . t he b~ inding forces exert el 1, ’ t he...lie position. velocity, an(i acceleration of each element of charge at the retarded time (t’ = I -- I?’(I’)/c) in a Taylor series about the present...8217,t 2 + (S.241a) where the distance /?’(t’) has tle Taylor ,cries expansion l/’(t) = l (t)- (I)R - 6(r’, I) + .. 8 2 b 2c 2 These llaylur series
Microscopic modeling of mass and charge distributions in the spontaneous fission of 240Pu
Sadhukhan, Jhilam; Nazarewicz, Witold; Schunck, Nicolas
2016-01-01
We propose a methodology to calculate microscopically the mass and charge distributions of spontaneous fission yields. We combine the multidimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. We obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240Pu are sensitive both to the dissipation in collective motion and to adiabatic fission characteristics.
Non-standard charged Higgs decay at the LHC in Next-to-Minimal Supersymmetric Standard Model
Energy Technology Data Exchange (ETDEWEB)
Bandyopadhyay, Priyotosh [Dipartimento di Matematica e Fisica “Ennio De Giorgi”, Università del Salento and INFN-Lecce,Via Arnesano, 73100 Lecce (Italy); Huitu, Katri [Department of Physics, and Helsinki Institute of Physics,P.O.B 64 (Gustaf Hällströmin katu 2), FI-00014 University of Helsinki (Finland); Niyogi, Saurabh [The Institute of Mathematical Sciences,CIT Campus, Chennai (India)
2016-07-04
We consider next-to-minimal supersymmetric standard model (NMSSM) which has a gauge singlet superfield. In the scale invariant superpotential we do not have the mass terms and the whole Lagrangian has an additional Z{sub 3} symmetry. This model can have light scalar and/or pseudoscalar allowed by the recent data from LHC and the old data from LEP. We investigate the situation where a relatively light charged Higgs can decay to such a singlet-like pseudoscalar and a W{sup ±} boson giving rise to a final state containing τ and/or b-jets and lepton(s). Such decays evade the recent bounds on charged Higgs from the LHC, and according to our PYTHIA-FastJet based simulation can be probed with 10 fb{sup −1} at the LHC center of mass energy of 13 and 14 TeV.
DEFF Research Database (Denmark)
Lim, Young-il; Jørgensen, Sten Bay; Kim, In-Ho
2005-01-01
A packed-bed chromatographic model developed in this study includes adsorption isotherms considering steric mass action (SMA) as well as non-linearity in liquid/solid phases, adsorption kinetics and mass transport. For solving the nonlinear and nonequilibrium adsorption model described by a partial...... differential algebraic equation (PDAE) system, a fast and accurate numerical method (i.e., conservation element/solution element (CE/SE) method), is proposed. Sensitivity and elasticity of the model parameters (e.g., steric/shape factors, adsorption heat coefficient, effective protein charge, equilibrium...
Search for a light-charged Higgs in a two-Higgs-doublet type II seesaw model at the LHC
Chen, Chuan-Hung; Nomura, Takaaki
2017-04-01
A charged Higgs in the type II two-Higgs-doublet model (THDM) has been bounded to be above a few hundred GeV by the radiative B decays. A Higgs triplet extension of the THDM not only provides an origin of neutrino masses and a completely new doubly-charged Higgs decay pattern, but it also achieves a light-charged Higgs with a mass of O (100) GeV through the new scalar couplings in the scalar potential. It was found that these light-charged Higgs decays depend on its mass mH±, tan β, and mixing effect sin θ±: at tan β = 1, if mH± >mW +mZ, b bar bW±, W± Z, and τν are the main decay modes; however, if mH± mH± +mb, we found that the ATLAS and CMS recent upper bounds on the product of BR (t →H+ b) BR (H+ →τ+ ν) can be directly applied and will give a strict constraint on the correlation of mH± and sin θ±. If the upper bound of BR (t →H+ b) BR (H+ →τ+ ν) is satisfied (escaped) for mt > ()mW +mZ.
Trova, A.; Karas, V.; Slaný, P.; Kovář, J.
2016-09-01
We present an analytical approach for the equilibrium of a self-gravitating charged fluid embedded in a spherical gravitational and dipolar magnetic fields produced by a central mass. Our scheme is proposed, as a toy model, in the context of gaseous/dusty tori surrounding supermassive black holes in galactic nuclei. While the central black hole dominates the gravitational field and remains electrically neutral, the surrounding material has a non-negligible self-gravitational effect on the torus structure. By charging mechanisms it also acquires non-zero electric charge density, so the two influences need to be taken into account to achieve a self-consistent picture. Using our approach we discuss the impact of self-gravity, represented by the term {d}{{t}} (ratio of the torus total mass to the mass of the central body), on the conditions for existence of the equilibrium and the morphology and typology of the tori. By comparison with a previous work without self-gravity, we show that the conditions can be different. Although the main aim of the present paper is to discuss a framework for the classification of electrically charged, magnetized, self-gravitating tori, we also mention potential astrophysical applications to vertically stratified fluid configurations.
Energy Technology Data Exchange (ETDEWEB)
Galatà, A., E-mail: alessio.galata@lnl.infn.it [INFN–Laboratori Nazionali di Legnaro, Viale dell’Università 2, 35020 Legnaro, Padova (Italy); Mascali, D.; Neri, L.; Torrisi, G.; Celona, L. [INFN–Laboratori Nazionali del Sud, Via S. Sofia 62, 95123 Catania (Italy)
2016-02-15
A Charge Breeder (CB) is a crucial device of an ISOL facility, allowing post-acceleration of radioactive ions: it accepts an incoming 1+ beam, then multiplying its charge with a highly charged q+ beam as an output. The overall performances of the facility (intensity and attainable final energy) critically depend on the charge breeder optimization. Experimental results collected along the years confirm that the breeding process is still not fully understood and room for improvements still exists: a new numerical approach has been therefore developed and applied to the description of a {sup 85}Rb{sup 1+} beam capture by the plasma of the 14.5 GHz PHOENIX ECR-based CB, installed at the Laboratoire de Physique Subatomique et de Cosmologie (LPSC), and adopted for the Selective Production of Exotic Species project under construction at Laboratori Nazionali di Legnaro. The results of the numerical simulations, obtained implementing a plasma-target model of increasing accuracy and different values for the plasma potential, will be described along the paper: results very well agree with the theoretical predictions and with the experimental results obtained on the LPSC test bench.
Li, Pengfei; Song, Lin Frank; Merz, Kenneth M
2015-01-22
Highly charged metal ions act as catalytic centers and structural elements in a broad range of chemical complexes. The nonbonded model for metal ions is extensively used in molecular simulations due to its simple form, computational speed, and transferability. We have proposed and parametrized a 12-6-4 LJ (Lennard-Jones)-type nonbonded model for divalent metal ions in previous work, which showed a marked improvement over the 12-6 LJ nonbonded model. In the present study, by treating the experimental hydration free energies and ion-oxygen distances of the first solvation shell as targets for our parametrization, we evaluated 12-6 LJ parameters for 18 M(III) and 6 M(IV) metal ions for three widely used water models (TIP3P, SPC/E, and TIP4PEW). As expected, the interaction energy underestimation of the 12-6 LJ nonbonded model increases dramatically for the highly charged metal ions. We then parametrized the 12-6-4 LJ-type nonbonded model for these metal ions with the three water models. The final parameters reproduced the target values with good accuracy, which is consistent with our previous experience using this potential. Finally, tests were performed on a protein system, and the obtained results validate the transferability of these nonbonded model parameters.
Chaturvedi, O. S. K.; Srivastava, P. K.; Kumar, Ashwini; Singh, B. K.
2016-12-01
The charged particle multiplicity (n_{ch}) and pseudorapidity density (dn_{ch}/dη) are key observables to characterize the properties of matter created in heavy-ion collisions. The dependence of these observables on collision energy and the collision geometry are a key tool to understand the underlying particle production mechanism. Recently much interest has been focused on asymmetric and deformed nuclei collisions since these collisions can provide a deeper understanding about the nature of quantum chromodynamics (QCD). From the phenomenological perspective, a unified model which describes the experimental data coming from various kinds of collision experiments is much needed to provide physical insights on the production mechanism. In this paper, we have calculated the charged hadron multiplicities for nucleon-nucleus, such as proton-lead ( p-Pb) and asymmetric nuclei collisions like deutron-gold ( d-Au), and copper-gold (Cu-Au) within a new version of the wounded quark model (WQM) and we have shown their variation with respect to centrality. Further we have used a suitable density function within our WQM to calculate pseudorapidity density of charged hadrons at midrapidity in the collisions of deformed uranium nuclei. We found that our model with suitable density functions describes the experimental data for symmetric, asymmetric and deformed nuclei collisions simultaneously over a wide range of the collision energy.
A model for the chain-to-plane charge transfer in YBa2Cu3O6+x
Institute of Scientific and Technical Information of China (English)
V.M.Matic; N.Dj.Lazarov; M.Milic
2012-01-01
A model for the chain-to-plane charge transfer is proposed to account for the two plateaus,at 60 K and at 90 K,of the Tc(x) characteristics of the YBa2Cu3O6+x high-Tc superconductor.It is assumed that the number of holes transferred from a CuO chain of length l to two nearby CuO2 sheets is proportional to l (that is,to the number of oxygen atoms in the chain),if the chain length is greater than,or equal to,a certain critical chain length,lcr,that is required to trigger the charge transfer process.No holes are assumed to have been transferred from chains of length l ＜ lcr.The calculated Tc(x) dependence is found to be in excellent agreement with the experimentally reported Tc(x).The critical chain length parameter is estimated to be equal to lcr =11 (eleven oxygen atoms in a chain),which is a greater value than that obtained in the previously proposed model for the chain-to plane charge transfer (lcr =4).The results obtained out of the proposed model are briefly discussed.
Directory of Open Access Journals (Sweden)
Thiago M Pinto
Full Text Available We present a model for the electric potential profile across the membranes of neuronal cells. We considered the resting and action potential states, and analyzed the influence of fixed charges of the membrane on its electric potential, based on experimental values of membrane properties of the spinal ganglion neuron and the neuroblastoma cell. The spinal ganglion neuron represents a healthy neuron, and the neuroblastoma cell, which is tumorous, represents a pathological neuron. We numerically solved the non-linear Poisson-Boltzmann equation for the regions of the membrane model we have adopted, by considering the densities of charges dissolved in an electrolytic solution and fixed on both glycocalyx and cytoplasmic proteins. Our model predicts that there is a difference in the behavior of the electric potential profiles of the two types of cells, in response to changes in charge concentrations in the membrane. Our results also describe an insensitivity of the neuroblastoma cell membrane, as observed in some biological experiments. This electrical property may be responsible for the low pharmacological response of the neuroblastoma to certain chemotherapeutic treatments.
Pinto, Thiago M; Wedemann, Roseli S; Cortez, Célia M
2014-01-01
We present a model for the electric potential profile across the membranes of neuronal cells. We considered the resting and action potential states, and analyzed the influence of fixed charges of the membrane on its electric potential, based on experimental values of membrane properties of the spinal ganglion neuron and the neuroblastoma cell. The spinal ganglion neuron represents a healthy neuron, and the neuroblastoma cell, which is tumorous, represents a pathological neuron. We numerically solved the non-linear Poisson-Boltzmann equation for the regions of the membrane model we have adopted, by considering the densities of charges dissolved in an electrolytic solution and fixed on both glycocalyx and cytoplasmic proteins. Our model predicts that there is a difference in the behavior of the electric potential profiles of the two types of cells, in response to changes in charge concentrations in the membrane. Our results also describe an insensitivity of the neuroblastoma cell membrane, as observed in some biological experiments. This electrical property may be responsible for the low pharmacological response of the neuroblastoma to certain chemotherapeutic treatments.
Xiong, Binyu; Zhao, Jiyun; Wei, Zhongbao; Skyllas-Kazacos, Maria
2014-09-01
State of charge (SOC) estimation is a key issue for battery management since an accurate estimation method can ensure safe operation and prevent the over-charge/discharge of a battery. Traditionally, open circuit voltage (OCV) method is utilized to estimate the stack SOC and one open flow cell is needed in each battery stack [1,2]. In this paper, an alternative method, extended Kalman filter (EKF) method, is proposed for SOC estimation for VRBs. By measuring the stack terminal voltages and applied currents, SOC can be predicted with a state estimator instead of an additional open circuit flow cell. To implement EKF estimator, an electrical model is required for battery analysis. A thermal-dependent electrical circuit model is proposed to describe the charge/discharge characteristics of the VRB. Two scenarios are tested for the robustness of the EKF. For the lab testing scenarios, the filtered stack voltage tracks the experimental data despite the model errors. For the online operation, the simulated temperature rise is observed and the maximum SOC error is within 5.5%. It is concluded that EKF method is capable of accurately predicting SOC using stack terminal voltages and applied currents in the absence of an open flow cell for OCV measurement.
Olsen, Seth; McKenzie, Ross H
2009-12-21
We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can be associated with a valence bond structure. Monomethine dyes are characterized by a charge-transfer resonance; the indeterminacy of the single-double bonding structure dictated by the resonance is reflected in a duality of photoisomerization pathways corresponding to the different methine bonds. The possible multiplicity of decay channels complicates mechanistic models of the effect of the environment on fluorescent quantum yields, as well as coherent control strategies. We examine the extent and topology of intersection seams between the electronic states of the dye and how they relate to charge localization and selection between different decay pathways. We find that intersections between the S(1) and S(0) surfaces only occur for large twist angles. In contrast, S(2)/S(1) intersections can occur near the Franck-Condon region. When the molecule has left-right symmetry, all intersections are associated with con- or disrotations and never with single bond twists. For asymmetric molecules (i.e., where the bridge couples more strongly to one end) the S(2) and S(1) surfaces bias torsion about different bonds. Charge localization and torsion pathway biasing are correlated. We relate our observations with several recent experimental and theoretical results, which have been obtained for dyes with similar structure.
Biesheuvel, P.M.; Wittemann, A.
2005-01-01
Recent experiments showed significant adsorption of bovine serum albumin (BSA) in spherical polyelectrolyte brushes (SPB) consisting of polyacrylic acid, even for pH values above the isoelectric point of the protein, when both protein and polyion are negatively charged. To describe these experimenta
Multiscale modeling of charge-induced deformation of nanoporous gold structures
Saane, S. S. R.; Mangipudi, K.R.; Loos, K. U.; De Hosson, J. Th. M.; Onck, P. R.
2014-01-01
Recent experimental studies have shown that nanoporous metals undergo dimensional changes when a potential difference is applied in an electrochemical environment. The primary actuation mechanism is the electric-double layer charging of the internal surface in combination with a large surface-to-vol
The charge form factor of pseudoscalar mesons in a relativistic constituent quark model
Energy Technology Data Exchange (ETDEWEB)
Cardarelli, F.; Pace, E. [Univ. of Rome, Roma (Italy); Grach, I.L. [Inst. of Theoretical and Experimental Physics, Moscow (Russian Federation)] [and others
1994-04-01
The charge form factor of pseudoscalar mesons has been investigated in the light-cone formalism, up to Q{sup 2} relevant to CEBAF energies. The consequences of adopting the meson wave functions generated through the Godfrey-Isgur q{bar q} potential, which reproduces the mass spectra, are discussed.
Bakes, ELO; Tielens, AGGM; Bauschlicher, CW; Hudgins, DM; Allamandola, LJ
2001-01-01
The nature of the carriers of the interstellar infrared (IR) emission features between 3.3 and 12.7 mum is complex. We must consider emission from a family of polycyclic aromatic hydrocarbons (PAHs) in a multiplicity of cationic charge states (+1, +2, +3, and so on), along with neutral and anionic P
Multiscale modeling of charge-induced deformation of nanoporous gold structures
Saane, S. S. R.; Mangipudi, K.R.; Loos, K. U.; De Hosson, J. Th. M.; Onck, P. R.
Recent experimental studies have shown that nanoporous metals undergo dimensional changes when a potential difference is applied in an electrochemical environment. The primary actuation mechanism is the electric-double layer charging of the internal surface in combination with a large
Morphological Analysis on Business Model of Electric Vehicles Charging Infrastructure in China
DEFF Research Database (Denmark)
Li, Suxiu; Liu, Yingqi; Wang, Jingyu
2016-01-01
The issues of energy crisis and environment pollution have paved opportunities to electric vehicles (EVs), many countries take it as an effective way to reducing the depletion of fossil fuels and CO2 emissions. As the energy supply of electric vehicles, the development of charging infrastructure...
Modeling and Control of Flexible HEV Charging Station upgraded with Flywheel Energy Storage
DEFF Research Database (Denmark)
Dragicevic, Tomislav; Shafiee, Qobad; Wu, Dan
2014-01-01
This paper deals with the design of a fast DC charging station (FCS) for hybrid electric vehicles (HEVs) that is connected at a remote location. Power rating of this new technology can go up to a hundred kW and it represents a main challenge for its broad acceptance in distribution systems...
Silva, J V C; Peixoto, P D S; Lortal, S; Floury, J
2013-10-01
During cheese ripening, microorganisms grow as immobilized colonies, metabolizing substrates present in the matrix and generating products from enzymatic reactions. Local factors that limit the rates of diffusion, either within the general cheese matrix or near the colonies, may influence the metabolic activity of the bacteria during ripening, affecting the final quality of the cheese. The objective of this study was to determine the diffusion coefficients of solutes as a function of their different physicochemical characteristics (size, charge, and shape) in an ultrafiltrate (UF) model cheese (based on ultrafiltered milk) to enable better understanding of the ripening mechanisms. Diffusion coefficients of fluorescein isothiocyanate (FITC)-dextrans (4 kDa to 2 MDa) and FITC-labeled dairy proteins (α-lactalbumin, β-lactoglobulin, and BSA) were measured using the technique of fluorescence recovery after photobleaching (FRAP). This study showed that macromolecules up to 2 MDa and proteins could diffuse through the UF model cheese. The larger FITC-dextrans were not more hindered by the structure of the UF model cheese compared with the smaller ones. Any decrease in the diffusion coefficients of solutes was related only to their hydrodynamic radii. The FITC-dextran diffusion data were fitted to an obstruction model, resulting in a constant obstruction factor (k ~0.42). Diffusion in the model cheese was sensitive to the physicochemical characteristics of the solute. The FITC-dairy proteins studied (rigid and negatively charged molecules) were hindered to a greater degree than the FITC-dextrans (flexible and charge-neutral molecules) in the UF model cheese. The existence of steric and electrostatic interactions between the protein matrix of the UF model cheese and the FITC-dairy proteins could explain the decrease in diffusion compared with FITC-dextrans.
Institute of Scientific and Technical Information of China (English)
张良; 严正; 冯冬涵; 许少伦; 李乃湖; 景雷
2014-01-01
Under the premise of satisfying the charging demand of electric vehicle (EV) and complying with the restriction of distribution transformer capacity, a first-stage optimal EV charging model, which takes the maximized charging revenue of the charging station as the objective, is established. Considering maximizing the incentive to reducing peak-valley difference given by grid corporation and taking the maximum charging revenue, which is not lower than that obtained by the first-stage optimization, as constraint, the second-stage optimization model is built. Based on the driving habits of EV users, the charging demand of EV users is simulated by Monte Carlo method, and the economic benefit of charging station and the load condition of distribution transformer under three situations, namely the uncoordinated charging, the charging under the first-stage optimization model and the charging under the two-stage optimization model, are simulated and analyzed. Research results show that using the first-stage optimization model and the second-stage optimization model the economic benefit of charging station can be evidently improved. However, under current time-of-use (TOU) mechanism, new peak load will occur when only the first-stage optimization model is used to control the charging of lots of EVs, and yet the improved two-stage optimization model can play a significant role in further increasing economic benefit of charging station, reducing peak-valley difference and smoothing the load curves, besides, the computational cost of the improved two-stage optimization model is still low, so it is suitable for practical application.%在满足电动汽车用户充电需求及配电变压器容量限制的前提下，建立了以充电站充电收益最大化为目标的第一阶段优化模型。考虑最大化电网公司对缩小峰谷差所给予的激励，以不低于第一阶段优化所求得的最大充电收益为约束，建立了第二阶段优化模型。根据用
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.
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.
Gilbertson, Leanne M; Melnikov, Fjodor; Wehmas, Leah C; Anastas, Paul T; Tanguay, Robert L; Zimmerman, Julie B
2016-01-01
Given the increased utility and lack of consensus regarding carbon nanotube (CNT) environmental and human health hazards, there is a growing demand for guidelines that inform safer CNT design. In this study, the zebrafish (Danio rerio) model is utilized as a stable, sensitive biological system to evaluate the bioactivity of systematically modified and comprehensively characterized multi-walled carbon nanotubes (MWNTs). MWNTs were treated with strong acid to introduce oxygen functional groups, which were then systematically thermally reduced and removed using an inert temperature treatment. While 25 phenotypic endpoints were evaluated at 24 and 120 hours post-fertilization (hpf), high mortality at 24 hpf prevented further resolution of the mode of toxicity leading to mortality. Advanced multivariate statistical methods are employed to establish a model that identifies those MWNT physicochemical properties that best estimate the probability of observing an adverse outcome. The physicochemical properties considered in this study include surface charge, percent surface oxygen, dispersed aggregate size and morphology and electrochemical activity. Of the five physicochemical properties, surface charge, quantified as the point of zero charge (PZC), was determined as the best predictor of mortality at 24 hpf. From a design perspective, the identification of this property-hazard relationship establishes a foundation for the development of design guidelines for MWNTs with reduced hazard.
Belkić, Dževad
1999-06-01
Exact comprehensive computations are carried out by means of four leading second-order approximations yielding differential cross sections dQ/ dΩ for the basic charge exchange process H ++H(1s)→H(1s)+H + at intermediate and high energies. The obtained extensive set of results is thoroughly tested against all the existing experimental data with the purpose of critically assessing the validity of the boundary corrected second-Born (CB2), continuum-distorted wave (CDW), impulse approximation (IA) and the reformulated impulse approximation (RIA). The conclusion which emerges from this comparative study clearly indicates that the RIA agrees most favorably with the measurements available over a large energy range 25 keV-5 MeV. Such a finding reaffirms the few-particle quantum scattering theory which imposes several strict conditions on adequate second-order methods. These requirements satisfied by the RIA are: (i) normalisations of all the scattering wave functions, (ii) correct boundary conditions in both entrance and exit channels, (iii) introduction of a mathematically justified two-center continuum state for the sum of an attractive and a repulsive Coulomb potential with the same interaction strength, (iv) inclusion of the multiple scattering effects neglected in the IA, (v) a proper description of the Thomas double scattering in good agreement with the experiments and without any unobserved peak splittings. Nevertheless, the performed comparative analysis of the above four approximations indicates that none of the methods is free from some basic shortcomings. Despite its success, the RIA remains essentially a high-energy model like the other three methods under study. More importantly, their perturbative character leaves virtually no room for further systematic improvements, since the neglected higher-order terms are prohibitively tedious for practical purposes and have never been computed exactly. To bridge this gap, we presently introduce the variational Pad
Indian Academy of Sciences (India)
E Coniavitis; A Ferrari
2007-11-01
The minimal supersymmetric extension of the standard model (MSSM) predicts the existence of new charged and neutral Higgs bosons. The pair creation of these new particles at the multi-TeV + − compact linear collider (CLIC), followed by decays into standard model particles, were simulated along with the corresponding background. High-energy beam–beam effects such as ISR, beamstrahlung and hadronic background were included. We have investigated the possibility of using the ratio between the number of events found in various decay channels to determine the MSSM parameter tan and we have derived the corresponding statistical error from the uncertainties on the measured cross-sections and Higgs boson masses.
Ouyang, Wenjun; Subotnik, Joseph E
2017-05-07
Using the Anderson-Holstein model, we investigate charge transfer dynamics between a molecule and a metal surface for two extreme cases. (i) With a large barrier, we show that the dynamics follow a single exponential decay as expected; (ii) without any barrier, we show that the dynamics are more complicated. On the one hand, if the metal-molecule coupling is small, single exponential dynamics persist. On the other hand, when the coupling between the metal and the molecule is large, the dynamics follow a biexponential decay. We analyze the dynamics using the Smoluchowski equation, develop a simple model, and explore the consequences of biexponential dynamics for a hypothetical cyclic voltammetry experiment.
Maurya, S. K.; Gupta, Y. K.
2012-08-01
A family of anisotropic fluid distributions is constructed using a space-time describing a family of charged perfect fluid distributions. The anisotropy parameter is taken to be twice the square of electric intensity used in the charged fluid distributions. As the anisotropy parameter (or the electric intensity) is zero at the centre and is monotonically increasing towards the pressure-free interface, we have utilized the anisotropic fluid distributions to create Boson-type neutron stars models which join smoothly to the Schwarzschild exterior metric. All the physical entities such as energy density, radial pressure, tangential pressure and velocity of sound are monotonically decreasing towards the surface. Different members of the above family are characterized by a positive integral number n. It is observed that the maximum mass (which is 5.8051 solar mass for n = 4) starts decreasing for n > 4. But this reaches a non-zero terminal value (2.8010 solar mass) as n tends to infinity.
Indian Academy of Sciences (India)
Bhaskar Jyoti Hazarika; D K choudhury
2015-01-01
We use variationally improved perturbation theory (VIPT) for calculating the elastic form factors and charge radii of , $D_{s}$, $B$, $B_{s}$ and $B_{c}$ mesons in a quantum chromodynamics (QCD)-inspired potential model. For that, we use linear-cum-Coulombic potential and opt the Coulombic part first as parent and then the linear part as parent. The results show that charge radii and form factors are quite small for the Coulombic parent compared to the linear parent. Also, the analysis leads to a lower as well as upper bounds on the four-momentum transfer 2, hinting at a workable range of 2 within this approach, which may be useful in future experimental analyses. Comparison of both the options shows that the linear parent is the better option.
Phase equilibria in a model of low-salt suspensions of charged colloids
van Roij, René; Evans, Robert
1999-12-01
We calculate phase diagrams of low-salt suspensions of charged colloidal particles using a recently proposed effective one-component Hamiltonian for the colloids (van Roij R, Dijkstra M and Hansen J-P 1999 Phys. Rev. E 59 2010). This Hamiltonian consists of the purely repulsive pairwise Derjaguin, Landau, Verwey, and Overbeek (DLVO) potential and density-dependent volume terms. The latter play a crucial role in driving phase transitions at salt concentrations of the order of 10 µM or lower. We find phase diagrams that exhibit gas-liquid coexistence with upper and lower critical points, and, for sufficiently large surface charge densities, upper and lower gas-liquid-solid triple points. A connection between the Debye-Hückel theory for simple electrolytes and the DLVO theory for colloidal suspensions is made.
Fratini, Simone; Ciuchi, Sergio; Mayou, Didier
2014-01-01
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant microscopic parameters determining the transport properties, such as the carrier localization length and the elastic and inelastic scattering times. This general formula is tested and applied here to organic semiconductors, where dynamical molecular disorde...
Single-hole spectral function and spin-charge separation in the t-J model
Mishchenko, A. S.; Prokof'ev, N. V.; Svistunov, B. V.
2001-07-01
Worm algorithm Monte Carlo simulations of the hole Green function with subsequent spectral analysis were performed for 0.1hole spectral function in the thermodynamic limit. Spectral analysis reveals a δ-function-sharp quasiparticle peak at the lower edge of the spectrum that is incompatible with the power-law singularity and thus rules out the possibility of spin-charge separation in this parameter range. Spectral continuum features two peaks separated by a gap ~4÷5 t.
Role of Chd7 in zebrafish: a model for CHARGE syndrome.
Directory of Open Access Journals (Sweden)
Shunmoogum A Patten
Full Text Available CHARGE syndrome is caused by mutations in the CHD7 gene. Several organ systems including the retina, cranial nerves, inner ear and heart are affected in CHARGE syndrome. However, the mechanistic link between mutations in CHD7 and many of the organ systems dysfunction remains elusive. Here, we show that Chd7 is required for the organization of the neural retina in zebrafish. We observe an abnormal expression or a complete absence of molecular markers for the retinal ganglion cells and photoreceptors, indicating that Chd7 regulates the differentiation of retinal cells and plays an essential role in retinal cell development. In addition, zebrafish with reduced Chd7 display an abnormal organization and clustering of cranial motor neurons. We also note a pronounced reduction in the facial branchiomotor neurons and the vagal motor neurons display aberrant positioning. Further, these fish exhibit a severe loss of the facial nerves. Knock-down of Chd7 results in a curvature of the long body axis and these fish develop irregular shaped vertebrae and have a reduction in bone mineralization. Chd7 knockdown also results in a loss of proper segment polarity illustrated by flawed efnb2a and ttna expression, which is associated with later vascular segmentation defects. These critical roles for Chd7 in retinal and vertebral development were previously unrecognized and our results provide new insights into the role of Chd7 during development and in CHARGE syndrome pathogenesis.
Li, Kexin; Rakheja, Shaloo
2017-02-01
In this paper, we develop a physically motivated compact model of the charge-voltage (Q-V) characteristics in various III-nitride high-electron mobility transistors (HEMTs) operating under highly non-equilibrium transport conditions, i.e. high drain-source current. By solving the coupled Schrödinger-Poisson equation and incorporating the two-dimensional electrostatics in the channel, we obtain the charge at the top-of-the-barrier for various applied terminal voltages. The Q-V model accounts for cutting off of the negative momenta states from the drain terminal under high drain-source bias and when the transmission in the channel is quasi-ballistic. We specifically focus on AlGaN and AlInN as barrier materials and InGaN and GaN as the channel material in the heterostructure. The Q-V model is verified and calibrated against numerical results using the commercial TCAD simulator Sentaurus from Synopsys for a 20-nm channel length III-nitride HEMT. With 10 fitting parameters, most of which have a physical origin and can easily be obtained from numerical or experimental calibration, the compact Q-V model allows us to study the limits and opportunities of III-nitride technology. We also identify optimal material and geometrical parameters of the device that maximize the carrier concentration in the HEMT channel in order to achieve superior RF performance. Additionally, the compact charge model can be easily integrated in a hierarchical circuit simulator, such as Keysight ADS and CADENCE, to facilitate circuit design and optimization of various technology parameters.
A New Poisson-Nernst-Planck Model with Ion-Water Interactions for Charge Transport in Ion Channels.
Chen, Duan
2016-08-01
In this work, we propose a new Poisson-Nernst-Planck (PNP) model with ion-water interactions for biological charge transport in ion channels. Due to narrow geometries of these membrane proteins, ion-water interaction is critical for both dielectric property of water molecules in channel pore and transport dynamics of mobile ions. We model the ion-water interaction energy based on realistic experimental observations in an efficient mean-field approach. Variation of a total energy functional of the biological system yields a new PNP-type continuum model. Numerical simulations show that the proposed model with ion-water interaction energy has the new features that quantitatively describe dielectric properties of water molecules in narrow pores and are possible to model the selectivity of some ion channels.
Hain, Franziska; Graef, Michael; Iñíguez, Benjamín; Kloes, Alexander
2017-07-01
In general most modeling approaches for organic field-effect transistors (OFETs) are based on the typical MOSFET equations. The threshold voltage is usually a fitting parameter without relation to physical parameters hence the impact of their variability on the threshold voltage is not clear. The presented modeling approach is charge based with a continuous equation for the channel current in organic field-effect transistors from below to above threshold. The model provides a physics based parameter set related to trap states, and a compatible parameter set from a circuit designer's perspective. An expression for the threshold voltage is derived depending on the density of trap states. The model considers a power-law mobility model, parasitic contact resistances and channel length modulation effects and is verified with measurements on OFETs fabricated with small molecules.
Kumar, Manoj; Haldar, Subhasis; Gupta, Mridula; Gupta, R. S.
2016-10-01
The threshold voltage degradation due to the hot carrier induced localized charges (LC) is a major reliability concern for nanoscale Schottky barrier (SB) cylindrical gate all around (GAA) metal-oxide-semiconductor field-effect transistors (MOSFETs). The degradation physics of gate material engineered (GME)-SB-GAA MOSFETs due to LC is still unexplored. An explicit threshold voltage degradation model for GME-SB-GAA-MOSFETs with the incorporation of localized charges (N it) is developed. To accurately model the threshold voltage the minimum channel carrier density has been taken into account. The model renders how +/- LC affects the device subthreshold performance. One-dimensional (1D) Poisson’s and 2D Laplace equations have been solved for two different regions (fresh and damaged) with two different gate metal work-functions. LCs are considered at the drain side with low gate metal work-function as N it is more vulnerable towards the drain. For the reduction of carrier mobility degradation, a lightly doped channel has been considered. The proposed model also includes the effect of barrier height lowering at the metal-semiconductor interface. The developed model results have been verified using numerical simulation data obtained by the ATLAS-3D device simulator and excellent agreement is observed between analytical and simulation results.
Chang, We-Fu; Wong, Chi-Fong; Xu, Fanrong
2016-01-01
We considered a neutrino mass generating model which employs a scalar leptoquark, $\\Delta$, and a scalar diquark, $S$. The new scalars $\\Delta$ and $S$ carry the standard model $SU(3)_c\\times SU(2)_L\\times U(1)_Y$ quantum numbers $(3,1,-1/3)$ and $(6,1,-2/3)$ respectively. The neutrino masses are generated at the two-loop level similar to that in the Zee-Babu model\\cite{Zee-Babu}. And $\\Delta/S$ plays the role of the doubly/singly charged scalar in the Zee-Babu model. With a moderate working assumption that the magnitudes of the six Yukawa couplings between $S$ and the down-type quarks are of the same order, strong connections were found between the neutrino masses and the charged lepton flavor violating(cLFV) processes. In particular, $Z\\rightarrow \\overline{l} l'$, and $l\\rightarrow l' \\gamma$ were studied and it was found that some portions of the parameter space of this model are within the reach of the planned cLFV experiments. Interesting lower bounds on the cLFV processes were predicted that $B(Z\\right...
Hellerman, Simeon; Yanagida, Tsutomu T
2013-01-01
We investigate charge quantization in the Standard Model (SM) through a $\\mathbb{CP}^2$ nonlinear sigma model (NLSM), $SU(3)_G/(SU(2)_H \\times U(1)_H)$, and a $\\mathbb{CP}^3$ model, $SU(4)_G/(SU(3)_H \\times U(1)_H)$. We also generalize to any $\\mathbb{CP}^k$ model. Charge quantization follows from the consistency and dynamics of the NLSM, without a monopole or Grand Unified Theory, as shown in our earlier work on the $\\mathbb{CP}^1$ model (arXiv:1309.0692). We find that representations of the matter fields under the unbroken non-abelian subgroup dictate their charge quantization under the $U(1)_H$ factor. In the $\\mathbb{CP}^2$ model the unbroken group is identified with the weak and hypercharge groups of the SM, and the Nambu-Goldstone boson (NGB) has the quantum numbers of a SM Higgs. There is the intriguing possibility of a connection with the vanishing of the Higgs self-coupling at the Planck scale. Interestingly, with some minor assumptions (no vector-like matter and minimal representations) and starting...
Trova, A; Slany, P; Kovar, J
2016-01-01
We present an analytical approach for the equilibrium of a self-gravitating charged fluid embedded in a spherical gravitational and dipolar magnetic fields produced by a central mass. Our scheme is proposed, as a toy-model, in the context of gaseous/dusty tori surrounding supermassive black holes in galactic nuclei. While the central black hole dominates the gravitational field and it remains electrically neutral, the surrounding material has a non-negligible self-gravitational effect on the torus structure. By charging mechanisms it also acquires non-zero electric charge density, so the two influences need to be taken into account to achieve a self-consistent picture. With our approach we discuss the impact of self-gravity, represented by the term dt (ratio of the torus total mass to the mass of the central body), on the conditions for existence of the equilibrium and the morphology and typology of the tori. By comparison with a previous work without self-gravity, we show that the conditions can be different...
Institute of Scientific and Technical Information of China (English)
LU Li-nan; LIU Cui; GONG Li-dong
2013-01-01
A fluctuating charge interaction potential function for alanine-water was constructed in the spirit of newly developed ABEEMσπ/MM(atom-bond electronegativity equalization method at the σπ level fused into molecular mechanics).The properties of gaseous neutral alanine-(H2O)n(n=1-7) clusters were systematically investigated by quantum mechanics(QM) and the constructed ABEEMσπ/MM potential,such as conformations,hydrogen bonds (H-bonds),interaction energies,charge distributions,and so on.The results of ABEEMσπ/MM model are in fair agreement with those of QM and available experimental data.For isolated alanine,compared with those of experi-mental structure,the average absolute deviations(AAD) of bond length and bond angle are 0.002 nm and 1.4°,respectively.For alanine-water clusters,the AAD of interaction energies and H-bond lengths are only 3.77 kJ/mol and 0.012 nm,respectively,compared to the results of MP2/aug-cc-pVDZ//MP2/6-311+G** method.The ABEEMσπ charges fluctuate with the changing conformation of the system,and can accurately and reasonably reflect the interpolarization between water and alanine.The presented alanine-water potential function may provide a basis for further simulations on related aqueous solutions of biomolecules.
Semi-analytical 6D model of space charge force for dense electron bunches with a large energy spread
Energy Technology Data Exchange (ETDEWEB)
Fubiani, Gwenael; Dugan, Gerald; Leemans, Wim; Esarey, Eric; Bobin, Jean Louis
2002-06-30
Laser driven accelerators are capable of producing multi nC, multi MeV electron beams with transverse and longitudinal sizes on the order of microns. To investigate the transport of such electron bunches, a fast and fully relativistic space charge code which can handle beams with arbitrarily large energy spread has been developed. A 6-D macroparticle model for the beam is used to calculate the space charge fields at each time step. The collection of macroparticles is divided into longitudinal momentum bins, each with a small spread in relative momentum. The macroparticle distribution in each momentum bin is decomposed into ellipsoidal shells in position space. For each shell, an analytical expression for the electrostatic force in the bin rest frame is used. The total space charge force acting on one macroparticle in the lab frame is then the vector sum of the Lorentz-transformed forces from all the momentum bins. We have used this code to study the evolution of typical beams emerging from the plasma in the two most popular schemes, i.e., the self-modulated laser-wakefield-accelerator, where the laser pulse size is many times the plasma wavelength (L >> lr), and the colliding pulse laser-wakefield-accelerator regime where L-lr and two counter propagating laser pulses are used to inject electrons into the wakefield.
Multiple charge domains model for the lock-on effect in GaAs power photoconductive switches
Energy Technology Data Exchange (ETDEWEB)
Tian Liqiang; Shi Wei [Department of Applied Physics, Xi' an University of Technology, Xi' an 710048 (China)], E-mail: swshi@mail.xaut.edu.cn
2008-06-07
This paper reports that the lock-on field of semi-insulating (SI) GaAs photoconductive semiconductor switches (PCSSs) was measured under different bias voltages. Based on the experimental results and the transferred-electron effect, a model for the lock-on effect in GaAs PCSSs is proposed. It is shown that the charge domain with an ultrahigh electric field is due to a high photogenerated carrier density, which gives rise to intensive impact ionization accompanied by electron-hole recombination radiation within the domain. Since new domains can be nucleated uninterruptedly by the carriers generated by absorption of recombination radiation, the forefront domain crosses the switch at a speed alternating between the photon velocity and the carrier saturated drift velocity, which makes the observed velocity of carriers larger than the saturated drift velocity. The lock-on field results from the fixed number of a moving train of avalanching charge domains, the steady-state domains electric fields and the steadfast external electric field of the domains. The recovery of the lock-on effect is caused by domain quenching. The calculations agree with the experimental results. Moreover, the analytical results indicate that SI-GaAs PCSS is essentially a type of photo-activated charge domain device.
Highly compact and accurate circuit-level macro modeling of gate-all-around charge-trap flash memory
Kim, Seunghyun; Lee, Sang-Ho; Kim, Young-Goan; Cho, Seongjae; Park, Byung-Gook
2017-01-01
In this paper, a highly reliable circuit model of gate-all-around (GAA) charge-trap flash (CTF) memory cell is proposed, considering the transient behaviors for describing the program operations with improved accuracy. Although several compact models have been reported in the previous literature, time-dependent behaviors have not been precisely reflected and the failures tend to get worse as the operation time elapses. Furthermore, the developed SPICE models in this work have been verified by the measurement results of the fabricated flash memory cells having silicon-oxide-nitride-oxide-silicon (SONOS). This more realistic model would be beneficial in designing the system architectures and setting up the operation schemes for the leading three-dimensional (3D) stack CTF memory.
Energy Technology Data Exchange (ETDEWEB)
Carlsten, B.E.; Fazio, M.V.; Faehl, R.J.; Kwan, T.J.; Rickel, D.G.; Stringfield, R.M.
1992-01-01
We discuss basic Relativistic Klystron Amplifier physics. We show that in the intense space-charge regime the maximum power extraction does not coincide with the maximum harmonic bunching. In addition, we show that as the beam is bunched, the additional power stored in the Coulomb fields does not add significantly to the overall power extraction. Because of these effects, the power extraction at 1.3 GHz for a 500 kV, 5 kA beam with reasonable beam-to-wall spacing is limited to around 35%. 3 refs., 17 figs.
Energy Technology Data Exchange (ETDEWEB)
Lund, Steven M.; Friedman, Alex; Bazouin, Guillaume
2011-01-10
A one-dimensional Vlasov-Poisson model for sheet beams is reviewed and extended to provide a simple framework for analysis of space-charge effects. Centroid and rms envelope equations including image charge effects are derived and reasonable parameter equivalences with commonly employed 2D transverse models of unbunched beams are established. This sheet beam model is then applied to analyze several problems of fundamental interest. A sheet beam thermal equilibrium distribution in a continuous focusing channel is constructed and shown to have analogous properties to two- d three-dimensional thermal equilibrium models in terms of the equilibrium structure and Deybe screening properties. The simpler formulation for sheet beams is exploited to explicitly calculate the distribution of particle oscillation frequencies within a thermal equilibrium beam. It is shown that as space-charge intensity increases, the frequency distribution becomes broad, suggesting that beams with strong space-charge can have improved stability.
Van Duijnen, Piet Th; Netzel, Thomas L
2006-02-16
In this work we present calculated absorption and emission spectra in acetonitrile (MeCN) solution of N-acetyl-1-aminopyrene (PAAc, a spectroscopic model compound) and N-(1-pyrenyl)-1-methyluracil-5-carboxamide (PAU(Me), a computational model for 5-(N-carboxyl-1-aminopyrenyl)-2'-deoxyuridine (PAdU)). The computational method used--the discrete reaction field approach (DRF)--combines a quantum mechanical (QM) description of the solute (here DFT and INDOs/CIS, i.e., the INDO parametrization for spectroscopy) with a classical, molecular mechanics (MM) description of the solvent molecules. The latter are modeled with point charges representing the permanent charge distribution and polarizabilities to account for many-body interactions among the solute and other solvent molecules. Molecular dynamics is used to sample the degrees of freedom of the solution around several solute conformations each in two electronic excited states. This leads to a large number of solute/solvent configurations from which 800 are selected for each excited state and collected into a single ensemble by means of proper Boltzmann averaging. DRF INDOs/CIS applied to the selected solute/solvent configurations give simulated absorption and emission band spectra--each based on 15,200 calculated transitions--that compare well with experimental results. For example, the much broader absorption and emission bands in PAdU compared with PAAc are reproduced, and the simulated emission spectra of PAU(Me) agree well with broad (380-550 nm) charge transfer (CT) emission seen for PAdU in MeCN. The observed multiexponential fluorescence decay profiles for PAdU in different polar solvents are interpreted in terms of solute/solvent conformational heterogeneity here generated in the MD simulations for PAU(Me) in MeCN. Additionally, the simulations demonstrate the mixing of the forbidden Py*+/dU*- CT states with allowed pyrenyl 1(pi,pi*) states.
Modelling and design of high compression electron guns for EBIS/T charge breeders
AUTHOR|(CDS)2087190; Zschornack, G.; Lettry, J.; Wenander, F.
In this thesis the optimization of the REXEBIS charge breeder at the ISOLDE facility is presented. REXEBIS in its current state provides a current density of 200A/cm² inside the trapping region at 2 T and will be optimized to the physical limit of its design. To overcome this limit a new electron gun, the HEC² gun, was designed in collaboration with the BNL and is in commission at TestEBIS. This electron gun promises a current density of >10 kA/cm², which decreases the charge breeding time significantly. This thesis presents novel simulation techniques supporting the commissioning phase by explaining the sources of occurring loss current and, in addition, evaluate the currently installed collector for compatibility with the HEC2 gun operating at its design limit. The experience gained from the commission of the HEC² gun and the established numerical techniques lead to the development of a smaller high-compression electron gun for medical purposes, the MEDeGUN. This electron gun should provide a high-quali...
Tamashiro, M. N.; Schiessel, H.
2003-07-01
The Poisson-Boltzmann (PB) spherical Wigner-Seitz cell model—introduced to theoretically describe suspensions of spherical charged colloidal particles—is investigated at the nonlinear and linearized levels. The linearization of the mean-field PB functional yields linearized Debye-Hückel-type equations agreeing asymptotically with the nonlinear PB results in the weak-coupling (high-temperature) limit. Both the canonical (fixed number of microions) as well as the semigrand-canonical (in contact with an infinite salt reservoir) cases are considered and discussed in a unified linearized framework. In disagreement with the exact nonlinear PB solution inside a Wigner-Seitz cell, the linearized theory predicts the occurrence of a thermodynamical instability with an associated phase separation of the homogeneous suspension into dilute (gas) and dense (liquid) phases, being thus a spurious result of the linearization. We show that these artifacts, although thermodynamically consistent with quadratic expansions of the nonlinear functional and osmotic pressure, may be traced back to the nonfulfillment of the underlying assumptions of the linearization. This raises questions about the reliability of the prediction of gas/liquid-like phase separation in deionized aqueous suspensions of charged colloids mediated by monovalent counterions obtained by linearized theories.
Silva, Antonio; Kim, Hyun-Chul
2013-01-01
We investigate the flavor decomposition of the electromagnetic form factors of the nucleon, based on the chiral quark-soliton model with symmetry-conserving quantization. We consider the rotational 1/N_c and linear strange-quark mass (m_s) corrections. To extend the results to higher momentum transfer, we take into account the kinematical relativistic effects. We discuss the results of the flavor-decomposed electromagnetic form factors in comparison with the recent experimental data. In order to see the effects of the strange quark, we compare the SU(3) results with those of SU(2). We finally discuss the transverse charge densities for both unpolarized and polarized nucleons.
Directory of Open Access Journals (Sweden)
D. K. Narvilkar
1988-01-01
Full Text Available The existing work on the constant pressure guns has been improved upon by introducing the concept of Lagrange mean density function for the propellant gases behind the shot. Lagrange hydrodynamical model has been considered and the expressions have been established to work out the shape factor of the second component of the moderated charge, which will maintain a constant pressure during the burning of this component. This is followed by the numerical computations of a problem to establish the physical interpretation of the results.
Sarkar, S; Sarkar, Sukhendusekhar
2005-01-01
Shell model studies have been done for very neutron - rich nuclei in the range Z=50-55 and N=82-87. Good agreement of the theoretical level spectra with the experimental one for N=82, 83 I and Te nuclei is shown. Then the results for three very neutron-rich nuclei 137Sn and 136-137Sb have been presented. The present calculation favour a 2- ground state for 136Sb instead of 1- identified through beta decay.Interesting observation about the E2 effective charges for this region has been discussed.
Cho, Inhee; Huh, Keon; Kwak, Rhokyun; Lee, Hyomin; Kim, Sung Jae
2016-11-01
The first direct chronopotentiometric measurement was provided to distinguish the potential difference through the extended space charge (ESC) layer which is formed with the electrical double layer (EDL) near a perm-selective membrane. From this experimental result, the linear relationship was obtained between the resistance of ESC and the applied current density. Furthermore, we observed the step-wise distributions of relaxation time at the limiting current regime, confirming the existence of ESC capacitance other than EDL's. In addition, we proposed the equivalent electrokinetic circuit model inside ion concentration polarization (ICP) layer under rigorous consideration of EDL, ESC and electro-convection (EC). In order to elucidate the voltage configuration in chronopotentiometric measurement, the EC component was considered as the "dependent voltage source" which is serially connected to the ESC layer. This model successfully described the charging behavior of the ESC layer with or without EC, where both cases determined each relaxation time, respectively. Finally, we quantitatively verified their values utilizing the Poisson-Nernst-Planck equations. Therefore, this unified circuit model would provide a key insight of ICP system and potential energy-efficient applications.
Carlström, Johan
2017-09-01
I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain any large expansion parameters, even for strongly correlated systems. Also, they exhibit dramatically smaller corrections to the density matrix from nonlinear terms in the Hamiltonian. The combination of these two properties means that they can be addressed with diagrammatic methods, including simulation techniques based on stochastic sampling of diagrammatic expansions.
Energy Technology Data Exchange (ETDEWEB)
Martinsson, Aasa [Swerea KIMAB, Kista (Sweden); Sandstroem, Rolf [Swerea KIMAB, Kista (Sweden); Div. of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm (Sweden); Lilja, Christina [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)
2013-01-15
In Sweden spent nuclear fuel is planned to be disposed of by encapsulating in cast iron inserts protected by a copper shell. The copper can be exposed to hydrogen released during corrosion processes in the inserts. If the hydrogen is taken up by the copper, it could lead to hydrogen embrittlement. Specimens from oxygen-free copper have been hydrogen charged using two different methods. The purpose was to investigate how hydrogen could be introduced into copper in a controlled way. The thermal charging method resulted in a reduction of the initial hydrogen content. After electrochemical charging of cylindrical specimens, the measured hydrogen content was 2.6 wt. ppm which should compared with 0.6 wt. ppm before charging. The retained hydrogen after two weeks was reduced by nearly 40%. Recently the paper 'Hydrogen depth profile in phosphorus-doped, oxygen-free copper after cathodic charging' (Martinsson and Sandstrom, 2012) has been published. The paper describes experimental results for bulk specimens as well as presenting a model. Almost all the hydrogen is found to be located less than 100 {mu}m from the surface. This model is used to interpret the experimental results on foils in the present report. Since the model is fully based on fundamental equations, it can be used to analyse what happens in new situations. In this report the effect of the charging intensity, the grain size, the critical nucleus size for hydrogen bubble formation as well as the charging time are analysed.
Yang, Ye; Lyubartsev, Alexander P; Korolev, Nikolay; Nordenskiöld, Lars
2009-03-18
Coarse-grained Langevin molecular dynamics computer simulations were conducted for systems that mimic solutions of nucleosome core particles (NCPs). The NCP was modeled as a negatively charged spherical particle representing the complex of DNA and the globular part of the histones combined with attached strings of connected charged beads modeling the histone tails. The size, charge, and distribution of the tails relative to the core were built to match real NCPs. Three models of NCPs were constructed to represent different extents of covalent modification on the histone tails: (nonmodified) recombinant (rNCP), acetylated (aNCP), and acetylated and phosphorylated (paNCP). The simulation cell contained 10 NCPs in a dielectric continuum with explicit mobile counterions and added salt. The NCP-NCP interaction is decisively dependent on the modification state of the histone tails and on salt conditions. Increasing the monovalent salt concentration (KCl) from salt-free to physiological concentration leads to NCP aggregation in solution for rNCP, whereas NCP associates are observed only occasionally in the system of aNCPs. In the presence of divalent salt (Mg(2+)), rNCPs form dense stable aggregates, whereas aNCPs form aggregates less frequently. Aggregates are formed via histone-tail bridging and accumulation of counterions in the regions of NCP-NCP contacts. The paNCPs do not show NCP-NCP interaction upon addition of KCl or in the presence of Mg(2+). Simulations for systems with a gradual substitution of K(+) for Mg(2+), to mimic the Mg(2+) titration of an NCP solution, were performed. The rNCP system showed stronger aggregation that occurred at lower concentrations of added Mg(2+), compared to the aNCP system. Additional molecular dynamics simulations performed with a single NCP in the simulation cell showed that detachment of the tails from the NCP core was modest under a wide range of salt concentrations. This implies that salt-induced tail dissociation of the
Charge density A probe for the nuclear interaction in microscopic transport models
Galíchet, E; Lecolley, J F; Bougault, R; Butà, A; Colin, J; Cussol, D; Durand, D; Guinet, D; Lautesse, P; Rivet, M F; Borderie, B; Auger, G; Bouriquet, B; Chbihi, A; Frankland, J D; Guiot, B; Hudan, S; Charvet, J L; Dayras, R; Lavaud, F; Neindre, N L; López, O; Manduci, L; Marie, J; Nalpas, L; Normand, J; Pârlog, M; Pawlowski, P; Plagnol, E; Rosato, E; Steckmeyer, J C; Tamain, B; Lauwe, A V; Vient, E; Volant, C; Wieleczko, J P
2003-01-01
The transport properties of the sup 3 sup 6 Ar+ sup 5 sup 8 Ni system at 95 A .MeV measured with the INDRA array, are studied within the BNV kinetic equation. A general protocol of comparison between the N-body experimental fragment information and the one-body distribution function is developed using global variables, with a special focus on charge density. This procedure avoids any definition of sources and any use of an afterburner in the simulation. We shall discuss the feasibility of such an approach and the distortions induced by the finite detection efficiency and the completeness requirements of the data selection. The sensitivity of the different global observables to the macroscopic parameters of the effective nuclear interaction will be studied in detail.
Charge quantization and the Standard Model from the CP{sup 2} and CP{sup 3} nonlinear σ-models
Energy Technology Data Exchange (ETDEWEB)
Hellerman, Simeon, E-mail: simeon.hellerman.1@gmail.com; Kehayias, John, E-mail: john.kehayias@ipmu.jp; Yanagida, Tsutomu T., E-mail: tsutomu.tyanagida@ipmu.jp
2014-04-04
We investigate charge quantization in the Standard Model (SM) through a CP{sup 2} nonlinear sigma model (NLSM), SU(3){sub G}/(SU(2){sub H}×U(1){sub H}), and a CP{sup 3} model, SU(4){sub G}/(SU(3){sub H}×U(1){sub H}). We also generalize to any CP{sup k} model. Charge quantization follows from the consistency and dynamics of the NLSM, without a monopole or Grand Unified Theory, as shown in our earlier work on the CP{sup 1} model ( (arXiv:1309.0692)). We find that representations of the matter fields under the unbroken non-abelian subgroup dictate their charge quantization under the U(1){sub H} factor. In the CP{sup 2} model the unbroken group is identified with the weak and hypercharge groups of the SM, and the Nambu–Goldstone boson (NGB) has the quantum numbers of a SM Higgs. There is the intriguing possibility of a connection with the vanishing of the Higgs self-coupling at the Planck scale. Interestingly, with some minor assumptions (no vector-like matter and minimal representations) and starting with a single quark doublet, anomaly cancellation requires the matter structure of a generation in the SM. Similar analysis holds in the CP{sup 3} model, with the unbroken group identified with QCD and hypercharge, and the NGB having the up quark as a partner in a supersymmetric model. This can motivate solving the strong CP problem with a vanishing up quark mass.
Abdollahi, A.; Han, X.; Avvari, G. V.; Raghunathan, N.; Balasingam, B.; Pattipati, K. R.; Bar-Shalom, Y.
2016-01-01
In this paper we present a closed-form solution to the problem of optimally charging a Li-ion battery. A combination of three cost functions is considered as the objective function: time-to-charge (TTC), energy losses (EL), and a temperature rise index (TRI). First, we consider the cost function of the optimization problem as a weighted sum of TTC and EL. We show that the optimal charging strategy in this case is the well-known Constant Current-Constant Voltage (CC-CV) policy with the value of the current in the CC stage being a function of the ratio of weighting on TTC and EL and of the resistance of the battery. Then, we extend the cost function to a weighted sum of TTC, EL and TRI and derive an analytical solution for the problem. It is shown that the analytical solution can be approximated by a CC-CV with the value of current in the CC stage being a function of ratio of weighting on TTC and EL, resistance of the battery and the effective thermal resistance.
Directory of Open Access Journals (Sweden)
Nugroho Adi
2017-07-01
Full Text Available In the field of energy transport, High-Voltage DC (HVDC technologies are booming at present due to the more flexible power converter solutions along with needs to bring electrical energy from distributed production areas to consumption sites and to strengthen large-scale energy networks. These developments go with challenges in qualifying insulating materials embedded in those systems and in the design of insulations relying on stress distribution. Our purpose in this communication is to illustrate how far the field distribution in DC insulation systems can be anticipated based on conductivity data gathered as a function of temperature and electric field. Transient currents and conductivity estimates as a function of temperature and field were recorded on miniaturized HVDC power cables with construction of 1.5 mm thick crosslinked polyethylene (XLPE insulation. Outputs of the conductivity model are compared to measured field distributions using space charge measurements techniques. It is shown that some features of the field distribution on model cables put under thermal gradient can be anticipated based on conductivity data. However, space charge build-up can induce substantial electric field strengthening when materials are not well controlled.
Directory of Open Access Journals (Sweden)
V. Bacsó
2015-12-01
Full Text Available In this paper we study the c-function of the sine-Gordon model taking explicitly into account the periodicity of the interaction potential. The integration of the c-function along trajectories of the non-perturbative renormalization group flow gives access to the central charges of the model in the fixed points. The results at vanishing frequency β2, where the periodicity does not play a role, are retrieved and the independence on the cutoff regulator for small frequencies is discussed. Our findings show that the central charge obtained integrating the trajectories starting from the repulsive low-frequencies fixed points (β2<8π to the infra-red limit is in good quantitative agreement with the expected Δc=1 result. The behavior of the c-function in the other parts of the flow diagram is also discussed. Finally, we point out that including also higher harmonics in the renormalization group treatment at the level of local potential approximation is not sufficient to give reasonable results, even if the periodicity is taken into account. Rather, incorporating the wave-function renormalization (i.e. going beyond local potential approximation is crucial to get sensible results even when a single frequency is used.
Mrozek, Piotr
2011-08-01
A numerical model explicitly considering the space-charge density evolved both under the mask and in the region of optical structure formation was used to predict the profiles of Ag concentration during field-assisted Ag+--Na+ ion exchange channel waveguide fabrication. The influence of the unequal values of diffusion constants and mobilities of incoming and outgoing ions, the value of a correlation factor (Haven ratio), and particularly space-charge density induced during the ion exchange, on the resulting profiles of Ag concentration was analyzed and discussed. It was shown that the incorporation into the numerical model of a small quantity of highly mobile ions other than exclusively Ag+ and Na+ may considerably affect the range and shape of calculated Ag profiles in the multicomponent glass. The Poisson equation was used to predict the electric field spread evolution in the glass substrate. The results of the numerical analysis were verified by the experimental data of Ag concentration in a channel waveguide fabricated using a field-assisted process.
A new expression of Ns versus Ef to an accurate control charge model for AlGaAs/GaAs
Bouneb, I.; Kerrour, F.
2016-03-01
Semi-conductor components become the privileged support of information and communication, particularly appreciation to the development of the internet. Today, MOS transistors on silicon dominate largely the semi-conductors market, however the diminution of transistors grid length is not enough to enhance the performances and respect Moore law. Particularly, for broadband telecommunications systems, where faster components are required. For this reason, alternative structures proposed like hetero structures IV-IV or III-V [1] have been.The most effective components in this area (High Electron Mobility Transistor: HEMT) on IIIV substrate. This work investigates an approach for contributing to the development of a numerical model based on physical and numerical modelling of the potential at heterostructure in AlGaAs/GaAs interface. We have developed calculation using projective methods allowed the Hamiltonian integration using Green functions in Schrodinger equation, for a rigorous resolution “self coherent” with Poisson equation. A simple analytical approach for charge-control in quantum well region of an AlGaAs/GaAs HEMT structure was presented. A charge-control equation, accounting for a variable average distance of the 2-DEG from the interface was introduced. Our approach which have aim to obtain ns-Vg characteristics is mainly based on: A new linear expression of Fermi-level variation with two-dimensional electron gas density in high electron mobility and also is mainly based on the notion of effective doping and a new expression of AEc
Blas, H; Vilela, A M
2016-01-01
Deformations of the focusing non-linear Schr\\"odinger model (NLS) are considered in the context of the quasi-integrability concept. We strengthen the results of JHEP09(2012)103 for bright soliton collisions. We addressed the focusing NLS as a complement to the one in JHEP03(2016)005, in which the modified defocusing NLS models with dark solitons were shown to exhibit an infinite tower of exactly conserved charges. We show, by means of analytical and numerical methods, that for certain two-bright-soliton solutions, in which the modulus and phase of the complex modified NLS field exhibit even parities under a space-reflection symmetry, the first four and the sequence of even order charges are exactly conserved during the scattering process of the solitons. We perform extensive numerical simulations and consider the bright solitons with deformed potential $ V = \\frac{ 2\\eta}{2+ \\epsilon} \\( |\\psi|^2\\)^{2 + \\epsilon}, \\epsilon \\in \\IR, \\eta<0$. However, for two-soliton field components without definite parity ...
Energy Technology Data Exchange (ETDEWEB)
Kuss, M.; Markel, T.; Kramer, W.
2011-01-01
Concentrated purchasing patterns of plug-in vehicles may result in localized distribution transformer overload scenarios. Prolonged periods of transformer overloading causes service life decrements, and in worst-case scenarios, results in tripped thermal relays and residential service outages. This analysis will review distribution transformer load models developed in the IEC 60076 standard, and apply the model to a neighborhood with plug-in hybrids. Residential distribution transformers are sized such that night-time cooling provides thermal recovery from heavy load conditions during the daytime utility peak. It is expected that PHEVs will primarily be charged at night in a residential setting. If not managed properly, some distribution transformers could become overloaded, leading to a reduction in transformer life expectancy, thus increasing costs to utilities and consumers. A Monte-Carlo scheme simulated each day of the year, evaluating 100 load scenarios as it swept through the following variables: number of vehicle per transformer, transformer size, and charging rate. A general method for determining expected transformer aging rate will be developed, based on the energy needs of plug-in vehicles loading a residential transformer.
Chaturvedi, O S K; Kumar, Ashwini; Singh, B K
2016-01-01
The charged particle multiplicity ($n_{ch}$) and pseudorapidity density $(dn_{ch}/d\\eta)$ are key observables to characterize the properties of matter created in heavy ion collisions. The dependence of these observables on collision energy and the collision geometry are a key tool to understand the underlying particle production mechanism. Recently a lot of focus on asymmetric nuclei as well as deformed nuclei collisions has been made as these collisions can provide a deeper understanding of the nature of quantum chromodynamics (QCD). On phenomenological perspective a unified model which describes the experimental data coming from various kind of collision experiments, is much needed to provide the physical insights about the production mechanism. In this paper, firstly we have calculated the charged hadron multiplicities for nucleon-nucleus (such as proton-lead (p-Pb) and asymmetric nuclei collisions like deutron-gold (d-Au), and copper-gold (Cu-Au) within our recently proposed wounded quark model (WQM) and ...
Palcu, A
2006-01-01
The unjustly neglected method of exactly solving generalized electro-weak models - with an original spontaneous symmetry breaking mechanism based on the gauge group $SU(n)_{L}\\otimes U(1)_{Y}$ - is applied here to a particular class of chiral 3-3-1 models. This procedure enables us - without resorting to any approximation - to express the boson mass spectrum and charges of the particles involved therein as a straightforward consequence of both a proper parametrisation of the Higgs sector and a new generalized Weinberg transformation. We prove that the resulted values can be accommodated to the experimental ones just by tuning a sole parameter. Furthermore, if we take into consideration both left-handed and right-handed components of neutrino (included in a lepton triplet along with their corresponding left-handed charged partner) then we are in position to propose an original method for neutrino to aquire a very small but non-zero mass without spoiling the previous achieved results in the exact solution of th...
Felmy, Andrew R.; Rustad, James R.
1998-01-01
Molecular statics calculations of proton binding at the hydroxylated faces of goethite are used to guide the development of a thermodynamic model which describes the surface charging properties of goethite in electrolyte solutions. The molecular statics calculations combined with a linear free energy relation between the energies of the hydroxylated surface and the aqueous solvated surface predict that the acidity constants for most singly (aqua or hydroxo), doubly (μ-hydroxo), and triply (μ 3-hydroxo or μ 3-oxo) coordinated surface sites all have similar values. This model which binds protons to the goethite 110 and 021 faces satisfactorily describes the surface charging behavior of goethite, if pair formation between bulk electrolyte species, i.e., Na +, Cl -, and NO 3-, is included in the model. Inclusion of minor species of quite different charging behavior (designed to describe the possible presence of defect species) did not improve our predictions of surface charge since the protonation of the major surface sites changed when these minor species were introduced into the calculations thereby negating the effect of small amounts of defect species on the overall charging behavior. The final thermodynamic model is shown to be consistent with the surface charging properties of goethite over a range of pH values, NaNO 3, and NaCl concentrations.
Gomes, N; Clay, R T; Mazumdar, S
2013-09-25
A frustrated, effective ½-filled band Hubbard-Heisenberg model has been proposed for describing the strongly dimerized charge-transfer solid families κ-(ET)2X and Z[Pd(dmit)2]2. In addition to showing unconventional superconductivity, these materials also exhibit antiferromagnetism, candidate spin-liquid phases, and, in the case of Z=EtMe3P, a spin-gapped phase that has sometimes been referred to as a valence bond solid. We show that neither superconductivity nor the valence bond order phase occurs within the Hubbard-Heisenberg model. We suggest that a description based on ¼-filling, that is reached when the carrier concentration per molecule instead of per dimer is considered, thus may be appropriate.
Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.
2016-04-01
Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10-4-104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.
Anacleto, M A; Nascimento, J R S; Ribeiro, R F; Wotzasek, C
2001-01-01
We study the equivalence between the self-dual and the Maxwell-Chern-Simons (MCS) models coupled to dynamical, U(1) charged matter, both fermionic and bosonic. This is done through an iterative procedure of gauge embedding that produces the dual mapping of the self-dual vector field theory into a Maxwell-Chern-Simons version. In both cases, to establish this equivalence a current-current interaction term is needed to render the matter sector unchanged. Moreover, the minimal coupling of the original self-dual model is replaced by a non-minimal magnetic like coupling in the MCS side. Unlike the fermionic instance however, in the bosonic example the dual mapping proposed here leads to a Maxwell-Chern-Simons theory immersed in a field dependent medium.
Mostafanezhad, Isar; Rozic, Ciril; Harrington, David; Jacobs, Brad; Swindle, Ryan; Reader, Elisabeth
2010-01-01
The CCD Modeling Activity was designed to supplement the curriculum of the Electrical and Computing Engineering Technology program at the Maui Community College. The activity was designed to help learners understand how a Charge Coupled Device (CCD) works. A team of visiting graduate students was invited to teach an activity through the Teaching and Curriculum Collaborative (TeCC) as part of the Center for Adaptive Optics/Institute for Science and Engineer Educators Professional Development Program. One of the primary goals was to have students gain an understanding of the function of a CCD by constructing a model representing the CCD readout process. In this paper we discuss the design and implementation of the activity and the challenges we faced.
Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water
Tawa, G J; Tawa, Gregory J.; Pratt, Lawrence R.
1994-01-01
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c) nucleophilic attack of formaldehyde by hydroxide anion. For these cases simulation and XRISM results are available for comparison. The accuracy of model predictions varies from spectacular to mediocre. It is argued that: a) dielectric models are physical models, even though simplistic and empirical; b) their successes suggest that second-order perturbation theory is a physically sound description of free energies of electrostatic solvation; and c) the most serious deficiency of the dielectric models lies in the definition of cavity volumes. Second-order perturbation theory should therefore be used to refine the dielectric models. These dielectric models make no attempt to assess the role of packing effects but for solvation of classical electrostatic interactions the diele...
Directory of Open Access Journals (Sweden)
Jinxin Fan
2011-03-01
Full Text Available To improve the use of lithium-ion batteries in electric vehicle (EV applications, evaluations and comparisons of different equivalent circuit models are presented in this paper. Based on an analysis of the traditional lithium-ion battery equivalent circuit models such as the Rint, RC, Thevenin and PNGV models, an improved Thevenin model, named dual polarization (DP model, is put forward by adding an extra RC to simulate the electrochemical polarization and concentration polarization separately. The model parameters are identified with a genetic algorithm, which is used to find the optimal time constant of the model, and the experimental data from a Hybrid Pulse Power Characterization (HPPC test on a LiMn2O4 battery module. Evaluations on the five models are carried out from the point of view of the dynamic performance and the state of charge (SoC estimation. The dynamic performances of the five models are obtained by conducting the Dynamic Stress Test (DST and the accuracy of SoC estimation with the Robust Extended Kalman Filter (REKF approach is determined by performing a Federal Urban Driving Schedules (FUDS experiment. By comparison, the DP model has the best dynamic performance and provides the most accurate SoC estimation. Finally, sensitivity of the different SoC initial values is investigated based on the accuracy of SoC estimation with the REKF approach based on the DP model. It is clear that the errors resulting from the SoC initial value are significantly reduced and the true SoC is convergent within an acceptable error.
Charge Exchange-induced X-Ray Emission of Fe xxv and Fe xxvI via a Streamlined Model
Mullen, P. D.; Cumbee, R. S.; Lyons, D.; Stancil, P. C.
2016-06-01
Charge exchange (CX) is an important process for the modeling of X-ray spectra obtained by the Chandra, XMM-Newton, and Suzaku X-ray observatories, as well as the anticipated Astro-H mission. The understanding of the observed X-ray spectra produced by many astrophysical environments is hindered by the current incompleteness of available atomic and molecular data—especially for CX. Here, we implement a streamlined program set that applies quantum defect methods and the Landau-Zener theory to generate total, n-resolved, and n{\\ell }S-resolved cross sections for any given projectile ion/target CX collision. By using these data in a cascade model for X-ray emission, theoretical spectra for such systems can be predicted. With these techniques, Fe25+ and Fe26+ CX collisions with H, He, H2, N2, H2O, and CO are studied for single-electron capture (SEC). These systems have been selected because they illustrate computational difficulties for high projectile charges. Furthermore, Fe xxv and Fe xxvi emission lines have been detected in the Galactic center and Galactic ridge. Theoretical X-ray spectra for these collision systems are compared to experimental data generated by an electron-beam ion trap study. Several ℓ-distribution models have been tested for Fe25+ and Fe26+ SEC. Such analyses suggests that commonly used ℓ-distribution models struggle to accurately reflect the true distribution of electron capture as understood by more advanced theoretical methods.
A two-phase charge-density real-space-pairing model of high-T{sub c} superconductivity
Energy Technology Data Exchange (ETDEWEB)
Humphreys, C.J. [Cambridge Univ. (United Kingdom). Dept. of Metallurgy and Materials Science
1999-03-01
It is usually assumed that high-T{sub c} superconductors have a periodic band structure and a periodic charge density, although amorphous low-T{sub c} superconductors are known. In this paper, it is suggested that the CuO{sub 2} conduction planes of cuprate superconductors consist of regions of two different charge densities which do not normally repeat periodically. It is suggested that the pairing of holes occurs in real space in cuprate superconductors. It is proposed that the hole-pairing mechanism is magnetic exchange coupling and the pairing force is strong, the pairing energy being greater than kT at room temperature. The bound hole pair is essentially a bipolaron. A real-space model is very tentatively suggested in which the CuO{sub 2} planes of YBa{sub 2}Cu{sub 3}O{sub 7} contain nanodomains of a 3 x 3 hole lattice surrounded by interfaces one unit cell wide in which the holes are paired. In the superconducting state in this model, the existing hole pairs condense and move coherently and collectively around the insulating nanodomains, like trams running around blocks of houses, with one hole on each tramline. The hole pairs move in an elegant manner with hole pairs hopping from oxygen to oxygen via adjacent copper sites. The model explains the superconducting current being in the ab plane and it also explains the very short coherence lengths. Because the pairing force is strong, the model suggests that room-temperature superconductivity might be possible in carefully designed new oxide materials. (orig.) 22 refs.
A two-phase charge-density real-space-pairing model of high-Tc superconductivity.
Humphreys
1999-03-01
It is usually assumed that high-T(c) superconductors have a periodic band structure and a periodic charge density, although amorphous low-T(c) superconductors are known. In this paper, it is suggested that the CuO(2) conduction planes of cuprate superconductors consist of regions of two different charge densities which do not normally repeat periodically. It is suggested that the pairing of holes occurs in real space in cuprate superconductors. It is proposed that the hole-pairing mechanism is magnetic exchange coupling and the pairing force is strong, the pairing energy being greater than kT at room temperature. The bound hole pair is essentially a bipolaron. A real-space model is very tentatively suggested in which the CuO(2) planes of YBa(2)Cu(3)O(7) contain nanodomains of a 3 x 3 hole lattice surrounded by interfaces one unit cell wide in which the holes are paired. In the superconducting state in this model, the existing hole pairs condense and move coherently and collectively around the insulating nanodomains, like trams running around blocks of houses, with one hole on each tramline. The hole pairs move in an elegant manner with hole pairs hopping from oxygen to oxygen via adjacent copper sites. The model explains the superconducting current being in the ab plane and it also explains the very short coherence lengths. Because the pairing force is strong, the model suggests that room-temperature superconductivity might be possible in carefully designed new oxide materials.
Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E
2014-11-14
Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.
Linzner, Dominik; Koster, Malte; Grusdt, Fabian; Fleischhauer, Michael
2016-05-01
Since the discovery of the quantum Hall effect, topological states of matter have attracted the attention of scientists in many fields of physics. By now there is a rather good understanding of topological order in closed, non-interacting systems. In contrast the extension to open systems in particular with interactions is entirely in its infancy. Recently there have been advances in characterizing topology in reservoir driven systems without interactions, but the topological invariants introduced lack a clear physical interpretation and are restricted to non-interacting systems. We consider a one-dimensional interacting topological system whose dynamics is entirely driven by reservoir couplings. By slowly tuning these couplings periodically in time we realize an open-system analogue of the Thouless charge pump that proves to be robust against unitary and non-unitary perturbations. Making use of this Thouless pump we introduce a topological invariant, which is applicable to interacting systems. Finally we propose a conceptual detection scheme that translates the open-system topological invariant into the context of a well understood closed system.
Revising the Local Bubble Model due to Solar Wind Charge Exchange X-ray Emission
Shelton, Robin L
2008-01-01
The hot Local Bubble surrounding the solar neighborhood has been primarily studied through observations of its soft X-ray emission. The measurements were obtained by attributing all of the observed local soft X-rays to the bubble. However, mounting evidence shows that the heliosphere also produces diffuse X-rays. The source is solar wind ions that have received an electron from another atom. The presence of this alternate explanation for locally produced diffuse X-rays calls into question the existence and character of the Local Bubble. This article addresses these questions. It reviews the literature on solar wind charge exchange (SWCX) X-ray production, finding that SWCX accounts for roughly half of the observed local 1/4 keV X-rays found at low latitudes. This article also makes predictions for the heliospheric O VI column density and intensity, finding them to be smaller than the observational error bars. Evidence for the continued belief that the Local Bubble contains hot gas includes the remaining local...
Wei, Zhongbao; Tseng, King Jet; Wai, Nyunt; Lim, Tuti Mariana; Skyllas-Kazacos, Maria
2016-11-01
Reliable state estimate depends largely on an accurate battery model. However, the parameters of battery model are time varying with operating condition variation and battery aging. The existing co-estimation methods address the model uncertainty by integrating the online model identification with state estimate and have shown improved accuracy. However, the cross interference may arise from the integrated framework to compromise numerical stability and accuracy. Thus this paper proposes the decoupling of model identification and state estimate to eliminate the possibility of cross interference. The model parameters are online adapted with the recursive least squares (RLS) method, based on which a novel joint estimator based on extended Kalman Filter (EKF) is formulated to estimate the state of charge (SOC) and capacity concurrently. The proposed joint estimator effectively compresses the filter order which leads to substantial improvement in the computational efficiency and numerical stability. Lab scale experiment on vanadium redox flow battery shows that the proposed method is highly authentic with good robustness to varying operating conditions and battery aging. The proposed method is further compared with some existing methods and shown to be superior in terms of accuracy, convergence speed, and computational cost.
Directory of Open Access Journals (Sweden)
Hongjie Wu
2013-01-01
Full Text Available State of charge (SOC is a critical factor to guarantee that a battery system is operating in a safe and reliable manner. Many uncertainties and noises, such as fluctuating current, sensor measurement accuracy and bias, temperature effects, calibration errors or even sensor failure, etc. pose a challenge to the accurate estimation of SOC in real applications. This paper adds two contributions to the existing literature. First, the auto regressive exogenous (ARX model is proposed here to simulate the battery nonlinear dynamics. Due to its discrete form and ease of implemention, this straightforward approach could be more suitable for real applications. Second, its order selection principle and parameter identification method is illustrated in detail in this paper. The hybrid pulse power characterization (HPPC cycles are implemented on the 60AH LiFePO4 battery module for the model identification and validation. Based on the proposed ARX model, SOC estimation is pursued using the extended Kalman filter. Evaluation of the adaptability of the battery models and robustness of the SOC estimation algorithm are also verified. The results indicate that the SOC estimation method using the Kalman filter based on the ARX model shows great performance. It increases the model output voltage accuracy, thereby having the potential to be used in real applications, such as EVs and HEVs.
Slobodyan, Oleksiy; Moench, Sarah; Liang, Kelly; Danielson, Eric; Holliday, Bradley; Dodabalapur, Ananth
2015-03-01
Development of hole-transporting copolymers for use in bulk heterojunctions (BHJs) has significantly improved organic solar cell performance. Despite advances on the materials side, the physics of charge carrier transport remains unsettled. Intrigued by its ability to maintain high fill factors in thick active layers, we studied the copolymer poly[2-(5-(4,4-dioctyl-4H-silolo[3,2-b:4,5-bâ€™]dithiophen-2-yl)-3-tetradecylthiophen-2-yl)- 5-(3-tetradecylthiophen-2-yl)thiazolo[5,4-d]thiazole] (PDTSiTzTz) blended with PC71BM. Results show mobilities which are carrier-concentration-dependent and characterized by a negative Poole-Frenkel effect. Such behavior is not described by current carrier transport models. Established transport mechanisms like multiple-trap-and-release or variable range hopping yield dependence of mobility on carrier concentration. However, a more basic model like Gaussian distribution model (GDM) is needed to produce the negative Poole-Frenkel effect, though GDM cannot describe carrier-concentration-dependent mobility. We have combined key aspects of existing models to create a unified transport model capable of describing phenomena observed in PDTSiTzTz:PC71BM. This model can be used to address open questions about transport physics of organic BHJ materials. U.S. Department of Energy, Award Number DE-SC0001091.
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Shifei Yuan
2015-07-01
Full Text Available Accurate estimation of model parameters and state of charge (SoC is crucial for the lithium-ion battery management system (BMS. In this paper, the stability of the model parameters and SoC estimation under measurement uncertainty is evaluated by three different factors: (i sampling periods of 1/0.5/0.1 s; (ii current sensor precisions of ±5/±50/±500 mA; and (iii voltage sensor precisions of ±1/±2.5/±5 mV. Firstly, the numerical model stability analysis and parametric sensitivity analysis for battery model parameters are conducted under sampling frequency of 1–50 Hz. The perturbation analysis is theoretically performed of current/voltage measurement uncertainty on model parameter variation. Secondly, the impact of three different factors on the model parameters and SoC estimation was evaluated with the federal urban driving sequence (FUDS profile. The bias correction recursive least square (CRLS and adaptive extended Kalman filter (AEKF algorithm were adopted to estimate the model parameters and SoC jointly. Finally, the simulation results were compared and some insightful findings were concluded. For the given battery model and parameter estimation algorithm, the sampling period, and current/voltage sampling accuracy presented a non-negligible effect on the estimation results of model parameters. This research revealed the influence of the measurement uncertainty on the model parameter estimation, which will provide the guidelines to select a reasonable sampling period and the current/voltage sensor sampling precisions in engineering applications.
Biswas, P K; Gogonea, Valentin
2008-10-21
We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM/MM) calculations, mutual polarization within the QM/MM Hamiltonian can be obtained. We present the mathematical formulation and the analytical expressions for the energy and forces pertaining to the method. We further develop a variational scheme to appropriately determine the expansion coefficients and then validate the method by considering polarizations of ions by the QM system employing the hybrid GROMACS-CPMD QM/MM program. Finally, we present a simpler prescription for adding isotropic polarizability to MM atoms in a QM/MM simulation. Employing this simpler scheme, we present QM/MM energy minimization results for the classic case of a water dimer and a hydrogen sulfide dimer. Also, we present single-point QM/MM results with and without the polarization to study the change in the ionization potential of tetrahydrobiopterin (BH(4)) in water and the change in the interaction energy of solvated BH(4) (described by MM) with the P(450) heme described by QM. The model can be employed for the development of an extensive classical polarizable force-field.
Salim, Asmat; Zaidi, Zafar H
2003-01-17
The lens is composed of highly stable and long-lived proteins, the crystallins which are divided into alpha-, beta-, and gamma-crystallins. Human gamma-crystallins belong to the betagamma superfamily. A large number of gamma-crystallins have been sequenced and have been found to share remarkable sequence homology with each other. Some of the gamma-crystallins from various sources have also been elucidated structurally by X-ray crystallographic or NMR spectroscopic experiments. Their three-dimensional structures are also similar having consisted of two domains each possessing two Greek key motifs. In this study we have constructed the comparative or homology models of the four major human gamma-crystallins, gammaA-,gammaB-, gammaC-, and gammaD-crystallins and studied the charge network in these crystallins. Despite an overall structural similarity between these crystallins, differences in the ion pair formation do exist which is partly due to the differences in their primary sequence and partly due to the structural orientation of the neighboring amino acids. In this study, we present an elaborate analysis of these charged interactions and their formation or loss with respect to the structural changes.
Charging Customers or Making Profit? Business Model Change in the Software Industry
Directory of Open Access Journals (Sweden)
Margit Malmmose Peyton
2014-08-01
Full Text Available Purpose: Advancements in technology, changing customer demands or new market entrants are often seen as a necessary condition to trigger the creation of new Business Models, or disruptive change in existing ones. Yet, the sufficient condition is often determined by pricing and how customers are willing to pay for the technology (Chesbrough and Rosenbloom, 2002. As a consequence, much research on Business Models has focused on innovation and technology management (Rajala et al., 2012; Zott et al., 2011, and software-specific frameworks for Business Models have emerged (Popp, 2011; Rajala et al., 2003; Rajala et al., 2004; Stahl, 2004. This paper attempts to illustrate Business Model change in the software industry. Design: Drawing on Rajala et al. (2003, this case study explores the (1 antecedents and (2 consequences of a Business Model-change in a logistics software company. The company decided to abolish their profitable fee-based licensing for an internet-based version of its core product and to offer it as freeware including unlimited service. Findings: Firstly, we illustrate how external developments in technology and customer demands (pricing, as well as the desire for a sustainable Business Model, have led to this drastic change. Secondly, we initially find that much of the company’s new Business Model is congruent with the company-focused framework of Rajala et al. (2003 [product strategy; distribution model, services and implementation; revenue logic]. Value: The existing frameworks for Business Models in the software industry cannot fully explain the disruptive change in the Business Model. Therefore, we suggest extending the framework by the element of ‘innovation’.
Boudard, Alain; David, Jean-Christophe; Leray, Sylvie; Mancusi, Davide
2012-01-01
The new version (INCL4.6) of the Li`ege intranuclear cascade (INC) model for the description of spallation reactions is presented in detail. Compared to the standard version (INCL4.2), it incorporates several new features, the most important of which are: (i) the inclusion of cluster production through a dynamical phase space coalescence model, (ii) the Coulomb deflection for entering and outgoing charged particles, (iii) the improvement of the treatment of Pauli blocking and of soft collisions, (iv) the introduction of experimental threshold values for the emission of particles, (v) the improvement of pion dynamics, (vi) a detailed procedure for the treatment of light-cluster induced reactions taking care of the effects of binding energy of the nucleons inside the incident cluster and of the possible fusion reaction at low energy. Performances of the new model concerning nucleon-induced reactions are illustrated. Whenever necessary, the INCL4.6 model is coupled to the ABLA07 deexcitation model and the respec...
Measurement of Neutrino Induced, Charged Current, Charged Pion Production
Energy Technology Data Exchange (ETDEWEB)
Wilking, Michael Joseph [Univ. of Colorado, Boulder, CO (United States)
2009-05-01
Neutrinos are among the least understood particles in the standard model of particle physics. At neutrino energies in the 1 GeV range, neutrino properties are typically determined by observing the outgoing charged lepton produced in a charged current quasi-elastic interactions. The largest charged current background to these measurements comes from charged current pion production interactions, for which there is very little available data.
Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption
Giuliano Marchi; Cesar Crispim Vilar; George O’Connor; Letuzia Maria de Oliveira; Adriana Reatto; Thomaz Adolph Rein
2015-01-01
ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Vis...
Vanquelef, Enguerran; Simon, Sabrina; Marquant, Gaelle; Garcia, Elodie; Klimerak, Geoffroy; Delepine, Jean Charles; Cieplak, Piotr; Dupradeau, François-Yves
2011-01-01
R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and molecular dynamics simulations. R.E.D. Server interfaces quantum mechanics programs, the RESP program and the latest version of the R.E.D. tools. A two step approach has been developed. The first one consists of preparing P2N file(s) to rigorously define key elements such as atom names, topology and chemical equivalencing needed when building a force field library. Then, P2N files are used to derive RESP or ESP charges embedded in force field libraries in the Tripos mol2 format. In complex cases an entire set of force field libraries or force field topology database is generated. Other features developed in R.E.D. Server include help services, a demonstration, tutorials, frequently asked questions, Jmol-based tools useful to construct PDB input files and parse R.E.D. Server outputs as well as a graphical queuing system allowing any user to check the status of R.E.D. Server jobs. PMID:21609950
Vanquelef, Enguerran; Simon, Sabrina; Marquant, Gaelle; Garcia, Elodie; Klimerak, Geoffroy; Delepine, Jean Charles; Cieplak, Piotr; Dupradeau, François-Yves
2011-07-01
R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and molecular dynamics simulations. R.E.D. Server interfaces quantum mechanics programs, the RESP program and the latest version of the R.E.D. tools. A two step approach has been developed. The first one consists of preparing P2N file(s) to rigorously define key elements such as atom names, topology and chemical equivalencing needed when building a force field library. Then, P2N files are used to derive RESP or ESP charges embedded in force field libraries in the Tripos mol2 format. In complex cases an entire set of force field libraries or force field topology database is generated. Other features developed in R.E.D. Server include help services, a demonstration, tutorials, frequently asked questions, Jmol-based tools useful to construct PDB input files and parse R.E.D. Server outputs as well as a graphical queuing system allowing any user to check the status of R.E.D. Server jobs.