Time-space limitations of Nernst-Planck equations

International Nuclear Information System (INIS)

Pellicer, J.; Aguilera, V.M.; Mafe, S.

1988-01-01

The nature and applicability of Nernst-Planck and Poisson equations are considered, concerning the problem of electrolyte transport in non-homogeneous solutions. Some approximations related to the model of transport are discussed, specially those referring to the electrodynamical aspects. Thus, the connection between the classical electrostatics approximations and the time-space limitations of the model is shown. A detailed analysis leads to conclude that some of the aspects of the charge separation process have not been completely understood. (Author)

Derivation of Poisson and Nernst-Planck equations in a bath and channel from a molecular model.

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Schuss, Z; Nadler, B; Eisenberg, R S

2001-09-01

Permeation of ions from one electrolytic solution to another, through a protein channel, is a biological process of considerable importance. Permeation occurs on a time scale of micro- to milliseconds, far longer than the femtosecond time scales of atomic motion. Direct simulations of atomic dynamics are not yet possible for such long-time scales; thus, averaging is unavoidable. The question is what and how to average. In this paper, we average a Langevin model of ionic motion in a bulk solution and protein channel. The main result is a coupled system of averaged Poisson and Nernst-Planck equations (CPNP) involving conditional and unconditional charge densities and conditional potentials. The resulting NP equations contain the averaged force on a single ion, which is the sum of two components. The first component is the gradient of a conditional electric potential that is the solution of Poisson's equation with conditional and permanent charge densities and boundary conditions of the applied voltage. The second component is the self-induced force on an ion due to surface charges induced only by that ion at dielectric interfaces. The ion induces surface polarization charge that exerts a significant force on the ion itself, not present in earlier PNP equations. The proposed CPNP system is not complete, however, because the electric potential satisfies Poisson's equation with conditional charge densities, conditioned on the location of an ion, while the NP equations contain unconditional densities. The conditional densities are closely related to the well-studied pair-correlation functions of equilibrium statistical mechanics. We examine a specific closure relation, which on the one hand replaces the conditional charge densities by the unconditional ones in the Poisson equation, and on the other hand replaces the self-induced force in the NP equation by an effective self-induced force. This effective self-induced force is nearly zero in the baths but is approximately

Electroneutral models for dynamic Poisson-Nernst-Planck systems

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Song, Zilong; Cao, Xiulei; Huang, Huaxiong

2018-01-01

The Poisson-Nernst-Planck (PNP) system is a standard model for describing ion transport. In many applications, e.g., ions in biological tissues, the presence of thin boundary layers poses both modeling and computational challenges. In this paper, we derive simplified electroneutral (EN) models where the thin boundary layers are replaced by effective boundary conditions. There are two major advantages of EN models. First, it is much cheaper to solve them numerically. Second, EN models are easier to deal with compared to the original PNP system; therefore, it would also be easier to derive macroscopic models for cellular structures using EN models. Even though the approach used here is applicable to higher-dimensional cases, this paper mainly focuses on the one-dimensional system, including the general multi-ion case. Using systematic asymptotic analysis, we derive a variety of effective boundary conditions directly applicable to the EN system for the bulk region. This EN system can be solved directly and efficiently without computing the solution in the boundary layer. The derivation is based on matched asymptotics, and the key idea is to bring back higher-order contributions into the effective boundary conditions. For Dirichlet boundary conditions, the higher-order terms can be neglected and the classical results (continuity of electrochemical potential) are recovered. For flux boundary conditions, higher-order terms account for the accumulation of ions in boundary layer and neglecting them leads to physically incorrect solutions. To validate the EN model, numerical computations are carried out for several examples. Our results show that solving the EN model is much more efficient than the original PNP system. Implemented with the Hodgkin-Huxley model, the computational time for solving the EN model is significantly reduced without sacrificing the accuracy of the solution due to the fact that it allows for relatively large mesh and time-step sizes.

Decoupling of the nernst-planck and poisson equations. Application to a membrane system at overlimiting currents.

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Urtenov, Mahamet A-Kh; Kirillova, Evgeniya V; Seidova, Natalia M; Nikonenko, Victor V

2007-12-27

This paper deals with one-dimensional stationary Nernst-Planck and Poisson (NPP) equations describing ion electrodiffusion in multicomponent solution/electrode or ion-conductive membrane systems. A general method for resolving ordinary and singularly perturbed problems with these equations is developed. This method is based on the decoupling of NPP equations that results in deduction of an equation containing only the terms with different powers of the electrical field and its derivatives. Then, the solution of this equation, analytical in several cases or numerical, is substituted into the Nernst-Planck equations for calculating the concentration profile for each ion present in the system. Different ionic species are grouped in valency classes that allows one to reduce the dimension of the original set of equations and leads to a relatively easy treatment of multi-ion systems. When applying the method developed, the main attention is paid to ion transfer at limiting and overlimiting currents, where a significant deviation from local electroneutrality occurs. The boundary conditions and different approximations are examined: the local electroneutrality (LEN) assumption and the original assumption of quasi-uniform distribution of the space charge density (QCD). The relations between the ion fluxes at limiting and overlimiting currents are discussed. In particular, attention is paid to the "exaltation" of counterion transfer toward an ion-exchange membrane by co-ion flux leaking through the membrane or generated at the membrane/solution interface. The structure of the multi-ion concentration field in a depleted diffusion boundary layer (DBL) near an ion-exchange membrane at overlimiting currents is analyzed. The presence of salt ions and hydrogen and hydroxyl ions generated in the course of the water "splitting" reaction is considered. The thickness of the DBL and its different zones, as functions of applied current density, are found by fitting experimental current

Analytical solution of the Poisson-Nernst-Planck equations for an electrochemical system close to electroneutrality

International Nuclear Information System (INIS)

Pabst, M.

2014-01-01

Single charge densities and the potential are used to describe models of electrochemical systems. These quantities can be calculated by solving a system of time dependent nonlinear coupled partial differential equations, the Poisson-Nernst-Planck equations. Assuming small deviations from the electroneutral equilibrium, the linearized and decoupled equations are solved for a radial symmetric geometry, which represents the interface between a cell and a sensor device. The densities and the potential are expressed by Fourier-Bessels series. The system considered has a ratio between the Debye-length and its geometric dimension on the order of 10 −4 so the Fourier-Bessel series can be approximated by elementary functions. The time development of the system is characterized by two time constants, τ c and τ g . The constant τ c describes the approach to the stationary state of the total charge and the potential. τ c is several orders of magnitude smaller than the geometry-dependent constant τ g , which is on the order of 10 ms characterizing the transition to the stationary state of the single ion densities

On the Nernst-Planck equation.

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Maex, Reinoud

2017-01-01

This review first discusses Nernst's and Planck's early papers on electro-diffusion, the brief priority conflict that followed, and the role these papers played in shaping the emerging concept of membrane excitability. The second part discusses in greater detail the constraints of the Nernst-Planck theory, and shows more recent examples of its applicability for neuronal modelling.

A network thermodynamic method for numerical solution of the Nernst-Planck and Poisson equation system with application to ionic transport through membranes.

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Horno, J; González-Caballero, F; González-Fernández, C F

1990-01-01

Simple techniques of network thermodynamics are used to obtain the numerical solution of the Nernst-Planck and Poisson equation system. A network model for a particular physical situation, namely ionic transport through a thin membrane with simultaneous diffusion, convection and electric current, is proposed. Concentration and electric field profiles across the membrane, as well as diffusion potential, have been simulated using the electric circuit simulation program, SPICE. The method is quite general and extremely efficient, permitting treatments of multi-ion systems whatever the boundary and experimental conditions may be.

Variable choices of scaling in the homogenization of a Nernst-Planck-Poisson problem

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Ray, N.; Eck, C.; Muntean, A.; Knabner, P.

2011-01-01

We perform the periodic homogenization (i. e. e ¿ 0) of the non-stationary Nernst-Planck-Poisson system using two-scale convergence, where e is a suitable scale parameter. The objective is to investigate the influence of variable choices of scaling in e of the microscopic system of partial

Rigorous homogenization of a Stokes-Nernst-Planck-Poisson problem for various boundary conditions

NARCIS (Netherlands)

Ray, N.; Muntean, A.; Knabner, P.

2011-01-01

We perform the periodic homogenization (i. e. e ¿ 0) of the non-stationary Stokes-Nernst-Planck-Poisson system using two-scale convergence, where e is a suitable scale parameter. The objective is to investigate the influence of different boundary conditions and variable choices of scaling in e of

Independence of the effective dielectric constant of an electrolytic solution on the ionic distribution in the linear Poisson-Nernst-Planck model.

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Alexe-Ionescu, A L; Barbero, G; Lelidis, I

2014-08-28

We consider the influence of the spatial dependence of the ions distribution on the effective dielectric constant of an electrolytic solution. We show that in the linear version of the Poisson-Nernst-Planck model, the effective dielectric constant of the solution has to be considered independent of any ionic distribution induced by the external field. This result follows from the fact that, in the linear approximation of the Poisson-Nernst-Planck model, the redistribution of the ions in the solvent due to the external field gives rise to a variation of the dielectric constant that is of the first order in the effective potential, and therefore it has to be neglected in the Poisson's equation that relates the actual electric potential across the electrolytic cell to the bulk density of ions. The analysis is performed in the case where the electrodes are perfectly blocking and the adsorption at the electrodes is negligible, and in the absence of any ion dissociation-recombination effect.

On the biophysics of cathodal galvanotaxis in rat prostate cancer cells: Poisson-Nernst-Planck equation approach.

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Borys, Przemysław

2012-06-01

Rat prostate cancer cells have been previously investigated using two cell lines: a highly metastatic one (Mat-Ly-Lu) and a nonmetastatic one (AT-2). It turns out that the highly metastatic Mat-Ly-Lu cells exhibit a phenomenon of cathodal galvanotaxis in an electric field which can be blocked by interrupting the voltage-gated sodium channel (VGSC) activity. The VGSC activity is postulated to be characteristic for metastatic cells and seems to be a reasonable driving force for motile behavior. However, the classical theory of cellular motion depends on calcium ions rather than sodium ions. The current research provides a theoretical connection between cellular sodium inflow and cathodal galvanotaxis of Mat-Ly-Lu cells. Electrical repulsion of intracellular calcium ions by entering sodium ions is proposed after depolarization starting from the cathodal side. The disturbance in the calcium distribution may then drive actin polymerization and myosin contraction. The presented modeling is done within a continuous one-dimensional Poisson-Nernst-Planck equation framework.

Incorporating Born solvation energy into the three-dimensional Poisson-Nernst-Planck model to study ion selectivity in KcsA K+ channels

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Liu, Xuejiao; Lu, Benzhuo

2017-12-01

Potassium channels are much more permeable to potassium than sodium ions, although potassium ions are larger and both carry the same positive charge. This puzzle cannot be solved based on the traditional Poisson-Nernst-Planck (PNP) theory of electrodiffusion because the PNP model treats all ions as point charges, does not incorporate ion size information, and therefore cannot discriminate potassium from sodium ions. The PNP model can qualitatively capture some macroscopic properties of certain channel systems such as current-voltage characteristics, conductance rectification, and inverse membrane potential. However, the traditional PNP model is a continuum mean-field model and has no or underestimates the discrete ion effects, in particular the ion solvation or self-energy (which can be described by Born model). It is known that the dehydration effect (closely related to ion size) is crucial to selective permeation in potassium channels. Therefore, we incorporated Born solvation energy into the PNP model to account for ion hydration and dehydration effects when passing through inhomogeneous dielectric channel environments. A variational approach was adopted to derive a Born-energy-modified PNP (BPNP) model. The model was applied to study a cylindrical nanopore and a realistic KcsA channel, and three-dimensional finite element simulations were performed. The BPNP model can distinguish different ion species by ion radius and predict selectivity for K+ over Na+ in KcsA channels. Furthermore, ion current rectification in the KcsA channel was observed by both the PNP and BPNP models. The I -V curve of the BPNP model for the KcsA channel indicated an inward rectifier effect for K+ (rectification ratio of ˜3 /2 ) but indicated an outward rectifier effect for Na+ (rectification ratio of ˜1 /6 ) .

A finite difference method for numerical solution of the Nernst-Planck equations when convective flux and electric current are involved

International Nuclear Information System (INIS)

Aguilera, V.M.; Garrido, J.; Mafe, S.; Pellicer, J.

1985-01-01

An algorithm for the solution of Nernst-Planck equations with simultaneous convective flux and electric current has been developed without using Poisson's equation. The numerical simulation which has been developed reproduces the behaviour of the system employing their experimental variables as parameters of the algorithm. However, other procedures are only capable of dealing with some of the experimental conditions described here. The agreement between the theoretically predicted values and the experimentally obtained is quite reasonable. (author)

Numerical simulation of electroosmotic flow in rough microchannels using the lattice Poisson-Nernst-Planck methods

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Kamali, Reza; Soloklou, Mohsen Nasiri; Hadidi, Hooman

2018-05-01

In this study, coupled Lattice Boltzmann method is applied to solve the dynamic model for an electroosmotic flow and investigate the effects of roughness in a 2-D flat microchannel. In the present model, the Poisson equation is solved for the electrical potential, the Nernst- Planck equation is solved for the ion concentration. In the analysis of electroosmotic flows, when the electric double layers fully overlap or the convective effects are not negligible, the Nernst-Planck equation must be used to find the ionic distribution throughout the microchannel. The effects of surface roughness height, roughness interval spacing and roughness surface potential on flow conditions are investigated for two different configurations of the roughness, when the EDL layers fully overlap through the microchannel. The results show that in both arrangements of roughness in homogeneously charged rough channels, the flow rate decreases by increasing the roughness height. A discrepancy in the mass flow rate is observed when the roughness height is about 0.15 of the channel width, which its average is higher for the asymmetric configuration and this difference grows by increasing the roughness height. In the symmetric roughness arrangement, the mass flow rate increases until the roughness interval space is almost 1.5 times the roughness width and it decreases for higher values of the roughness interval space. For the heterogeneously charged rough channel, when the roughness surface potential ψr is less than channel surface potential ψs , the net charge density increases by getting far from the roughness surface, while in the opposite situation, when ψs is more than ψr , the net charge density decreases from roughness surface to the microchannel middle center. Increasing the roughness surface potential induces stronger electric driving force on the fluid which results in larger velocities in the flow.

Possible influence of the Kuramoto length in a photo-catalytic water splitting reaction revealed by Poisson-Nernst-Planck equations involving ionization in a weak electrolyte

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Suzuki, Yohichi; Seki, Kazuhiko

2018-03-01

We studied ion concentration profiles and the charge density gradient caused by electrode reactions in weak electrolytes by using the Poisson-Nernst-Planck equations without assuming charge neutrality. In weak electrolytes, only a small fraction of molecules is ionized in bulk. Ion concentration profiles depend on not only ion transport but also the ionization of molecules. We considered the ionization of molecules and ion association in weak electrolytes and obtained analytical expressions for ion densities, electrostatic potential profiles, and ion currents. We found the case that the total ion density gradient was given by the Kuramoto length which characterized the distance over which an ion diffuses before association. The charge density gradient is characterized by the Debye length for 1:1 weak electrolytes. We discuss the role of these length scales for efficient water splitting reactions using photo-electrocatalytic electrodes.

Determination of the macroscopic chloride diffusivity in cementitious by porous materials coupling periodic homogenization of Nernst-Planck equation with experimental protocol

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Olivier Millet

2008-03-01

Full Text Available In this paper, we propose a macroscopic migration model for cementitious porous media obtained from periodic homogenization technique. The dimensional analysis of Nernst-Planck equation leads to dimensionless numbers characterizing the problem. According to the order of magnitude of the dimensionless numbers, the homogenization of Nernst-Planck equation leads at the leading order to a macroscopic model where several rates can be coupled or not. For a large applied electrical field accelerating the transfer of ionic species, we obtain a macroscopic model only involving migration. A simple experimental procedure of measurement of the homogenized chlorides diffusivity is then proposed for cement-based materials.

Macroscopic Modeling of a One-Dimensional Electrochemical Cell using the Poisson-Nernst-Planck Equations

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Yan, David

This thesis presents the one-dimensional equations, numerical method and simulations of a model to characterize the dynamical operation of an electrochemical cell. This model extends the current state-of-the art in that it accounts, in a primitive way, for the physics of the electrolyte/electrode interface and incorporates diffuse-charge dynamics, temperature coupling, surface coverage, and polarization phenomena. The one-dimensional equations account for a system with one or two mobile ions of opposite charge, and the electrode reaction we consider (when one is needed) is a one-electron electrodeposition reaction. Though the modeled system is far from representing a realistic electrochemical device, our results show a range of dynamics and behaviors which have not been observed previously, and explore the numerical challenges required when adding more complexity to a model. Furthermore, the basic transport equations (which are developed in three spatial dimensions) can in future accomodate the inclusion of additional physics, and coupling to more complex boundary conditions that incorporate two-dimensional surface phenomena and multi-rate reactions. In the model, the Poisson-Nernst-Planck equations are used to model diffusion and electromigration in an electrolyte, and the generalized Frumkin-Butler-Volmer equation is used to model reaction kinetics at electrodes. An energy balance equation is derived and coupled to the diffusion-migration equation. The model also includes dielectric polarization effects by introducing different values of the dielectric permittivity in different regions of the bulk, as well as accounting for surface coverage effects due to adsorption, and finite size "crowding", or steric effects. Advection effects are not modeled but could in future be incorporated. In order to solve the coupled PDE's, we use a variable step size second order scheme in time and finite differencing in space. Numerical tests are performed on a simplified system and

Modeling for cardiac excitation propagation based on the Nernst-Planck equation and homogenization.

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Okada, Jun-ichi; Sugiura, Seiryo; Hisada, Toshiaki

2013-06-01

The bidomain model is a commonly used mathematical model of the electrical properties of the cardiac muscle that takes into account the anisotropy of both the intracellular and extracellular spaces. However, the equations contain self-contradiction such that the update of ion concentrations does not consider intracellular or extracellular ion movements due to the gradient of electric potential and the membrane charge as capacitive currents in spite of the fact that those currents are taken into account in forming Kirchhoff's first law. To overcome this problem, we start with the Nernst-Planck equation, the ionic conservation law, and the electroneutrality condition at the cellular level, and by introducing a homogenization method and assuming uniformity of variables at the microscopic scale, we derive rational bidomain equations at the macroscopic level.

Variational multiscale models for charge transport.

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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

Variational multiscale models for charge transport

Science.gov (United States)

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

Ionic Liquids in Electro-active Devices (ILED)

Science.gov (United States)

2013-12-12

near a charged wall can be modeled by Poisson- Nernst -Planck (PNP) equations , Poisson-Boltzmann (PB) equations , and Gouy-Chapman-Stern (GCS) model...actuators can be calculated from the bending curvature к and the Young’s moduli of the ionic polymer layer Yi and the Au layer Ym by the equation below...Arrhenius equation exp a E p p RT (1) wherein p and aE are the conducting ion concentration as T and the activation energy for conducting

Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations.

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Boda, Dezső; Gillespie, Dirk

2012-03-13

We propose a procedure to compute the steady-state transport of charged particles based on the Nernst-Planck (NP) equation of electrodiffusion. To close the NP equation and to establish a relation between the concentration and electrochemical potential profiles, we introduce the Local Equilibrium Monte Carlo (LEMC) method. In this method, Grand Canonical Monte Carlo simulations are performed using the electrochemical potential specified for the distinct volume elements. An iteration procedure that self-consistently solves the NP and flux continuity equations with LEMC is shown to converge quickly. This NP+LEMC technique can be used in systems with diffusion of charged or uncharged particles in complex three-dimensional geometries, including systems with low concentrations and small applied voltages that are difficult for other particle simulation techniques.

Modeling of Electrokinetic Processes Using the Nernst-Plank-Poisson System

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

2010-01-01

Electrokinetic processes are known as the mobilization of species within the pore solution of porous materials under the effect of an external electric field. A finite elements model was implemented and used for the integration of the coupled Nernst-Plank-Poisson system of equations in order...

Poisson-Nernst-Planck-Fermi theory for modeling biological ion channels

International Nuclear Information System (INIS)

Liu, Jinn-Liang; Eisenberg, Bob

2014-01-01

A Poisson-Nernst-Planck-Fermi (PNPF) theory is developed for studying ionic transport through biological ion channels. Our goal is to deal with the finite size of particle using a Fermi like distribution without calculating the forces between the particles, because they are both expensive and tricky to compute. We include the steric effect of ions and water molecules with nonuniform sizes and interstitial voids, the correlation effect of crowded ions with different valences, and the screening effect of water molecules in an inhomogeneous aqueous electrolyte. Including the finite volume of water and the voids between particles is an important new part of the theory presented here. Fermi like distributions of all particle species are derived from the volume exclusion of classical particles. Volume exclusion and the resulting saturation phenomena are especially important to describe the binding and permeation mechanisms of ions in a narrow channel pore. The Gibbs free energy of the Fermi distribution reduces to that of a Boltzmann distribution when these effects are not considered. The classical Gibbs entropy is extended to a new entropy form — called Gibbs-Fermi entropy — that describes mixing configurations of all finite size particles and voids in a thermodynamic system where microstates do not have equal probabilities. The PNPF model describes the dynamic flow of ions, water molecules, as well as voids with electric fields and protein charges. The model also provides a quantitative mean-field description of the charge/space competition mechanism of particles within the highly charged and crowded channel pore. The PNPF results are in good accord with experimental currents recorded in a 10 8 -fold range of Ca 2+ concentrations. The results illustrate the anomalous mole fraction effect, a signature of L-type calcium channels. Moreover, numerical results concerning water density, dielectric permittivity, void volume, and steric energy provide useful details to

Electrodiffusion Models of Neurons and Extracellular Space Using the Poisson-Nernst-Planck Equations—Numerical Simulation of the Intra- and Extracellular Potential for an Axon Model

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Pods, Jurgis; Schönke, Johannes; Bastian, Peter

2013-01-01

In neurophysiology, extracellular signals—as measured by local field potentials (LFP) or electroencephalography—are of great significance. Their exact biophysical basis is, however, still not fully understood. We present a three-dimensional model exploiting the cylinder symmetry of a single axon in extracellular fluid based on the Poisson-Nernst-Planck equations of electrodiffusion. The propagation of an action potential along the axonal membrane is investigated by means of numerical simulations. Special attention is paid to the Debye layer, the region with strong concentration gradients close to the membrane, which is explicitly resolved by the computational mesh. We focus on the evolution of the extracellular electric potential. A characteristic up-down-up LFP waveform in the far-field is found. Close to the membrane, the potential shows a more intricate shape. A comparison with the widely used line source approximation reveals similarities and demonstrates the strong influence of membrane currents. However, the electrodiffusion model shows another signal component stemming directly from the intracellular electric field, called the action potential echo. Depending on the neuronal configuration, this might have a significant effect on the LFP. In these situations, electrodiffusion models should be used for quantitative comparisons with experimental data. PMID:23823244

Analytical solution of the PNP equations at AC applied voltage

International Nuclear Information System (INIS)

Golovnev, Anatoly; Trimper, Steffen

2012-01-01

A symmetric binary polymer electrolyte subjected to an AC voltage is considered. The analytical solution of the Poisson–Nernst–Planck equations (PNP) is found and analyzed for small applied voltages. Three distinct time regimes offering different behavior can be discriminated. The experimentally realized stationary behavior is discussed in detail. An expression for the external current is derived. Based on the theoretical result a simple method is suggested of measuring the ion mobility and their concentration separately. -- Highlights: ► Analytical solution of Poisson–Nernst–Planck equations. ► Binary polymer electrolyte subjected to an external AC voltage. ► Three well separated time scales exhibiting different behavior. ► The experimentally realized stationary behavior is discussed in detail. ► A method is proposed measuring the mobility and the concentration separately.

Simulation of flux during electro-membrane extraction based on the Nernst-Planck equation.

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Gjelstad, Astrid; Rasmussen, Knut Einar; Pedersen-Bjergaard, Stig

2007-12-07

The present work has for the first time described and verified a theoretical model of the analytical extraction process electro-membrane extraction (EME), where target analytes are extracted from an aqueous sample, through a thin layer of 2-nitrophenyl octylether immobilized as a supported liquid membrane (SLM) in the pores in the wall of a porous hollow fibre, and into an acceptor solution present inside the lumen of the hollow fibre by the application of an electrical potential difference. The mathematical model was based on the Nernst-Planck equation, and described the flux over the SLM. The model demonstrated that the magnitude of the electrical potential difference, the ion balance of the system, and the absolute temperature influenced the flux of analyte across the SLM. These conclusions were verified by experimental data with five basic drugs. The flux was strongly dependent of the potential difference over the SLM, and increased potential difference resulted in an increase in the flux. The ion balance, defined as the sum of ions in the donor solution divided by the sum of ions in the acceptor solution, was shown to influence the flux, and high ionic concentration in the acceptor solution relative to the sample solution was advantageous for high flux. Different temperatures also led to changes in the flux in the EME system.

Poisson–Boltzmann–Nernst–Planck model

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Zheng, Qiong; Wei, Guo-Wei

2011-01-01

The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst–Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst–Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst–Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson–Boltzmann and Nernst–Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations

An extended model based on the modified Nernst-Planck equation for describing transdermal iontophoresis of weak electrolytes.

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Imanidis, Georgios; Luetolf, Peter

2006-07-01

An extended model for iontophoretic enhancement of transdermal drug permeation under constant voltage is described based on the previously modified Nernst-Planck equation, which included the effect of convective solvent flow. This model resulted in an analytical expression for the enhancement factor as a function of applied voltage, convective flow velocity due to electroosmosis, ratio of lipid to aqueous pathway passive permeability, and weighted average net ionic valence of the permeant in the aqueous epidermis domain. The shift of pH in the epidermis compared to bulk caused by the electrical double layer at the lipid-aqueous domain interface was evaluated using the Poisson-Boltzmann equation. This was solved numerically for representative surface charge densities and yielded pH differences between bulk and epidermal aqueous domain between 0.05 and 0.4 pH units. The developed model was used to analyze the experimental enhancement of an amphoteric weak electrolyte measured in vitro using human cadaver epidermis and a voltage of 250 mV at different pH values. Parameter values characterizing the involved factors were determined that yielded the experimental enhancement factors and passive permeability coefficients at all pH values. The model provided a very good agreement between experimental and calculated enhancement and passive permeability. The deduced parameters showed (i) that the pH shift in the aqueous permeation pathway had a notable effect on the ionic valence and the partitioning of the drug in this domain for a high surface charge density and depending on the pK(a) and pI of the drug in relation to the bulk pH; (ii) the magnitude and the direction of convective transport due to electroosmosis typically reflected the density and sign, respectively, of surface charge of the tissue and its effect on enhancement was substantial for bulk pH values differing from the pI of epidermal tissue; (iii) the aqueous pathway predominantly determined passive

A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

Science.gov (United States)

Cheung, James; Frischknecht, Amalie L.; Perego, Mauro; Bochev, Pavel

2017-11-01

We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson-Nernst-Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.

Critical spaces for quasilinear parabolic evolution equations and applications

Science.gov (United States)

Prüss, Jan; Simonett, Gieri; Wilke, Mathias

2018-02-01

We present a comprehensive theory of critical spaces for the broad class of quasilinear parabolic evolution equations. The approach is based on maximal Lp-regularity in time-weighted function spaces. It is shown that our notion of critical spaces coincides with the concept of scaling invariant spaces in case that the underlying partial differential equation enjoys a scaling invariance. Applications to the vorticity equations for the Navier-Stokes problem, convection-diffusion equations, the Nernst-Planck-Poisson equations in electro-chemistry, chemotaxis equations, the MHD equations, and some other well-known parabolic equations are given.

Multiple solutions of steady-state Poisson–Nernst–Planck equations with steric effects

International Nuclear Information System (INIS)

Lin, Tai-Chia; Eisenberg, Bob

2015-01-01

Experiments measuring currents through single protein channels show unstable currents. Channels switch between ‘open’ or ‘closed’ states in a spontaneous stochastic process called gating. Currents are either (nearly) zero or at a definite level, characteristic of each type of protein, independent of time, once the channel is open. The steady state Poisson–Nernst–Planck equations with steric effects (PNP-steric equations) describe steady current through the open channel quite well, in a wide variety of conditions. Here we study the existence of multiple solutions of steady state PNP-steric equations to see if they themselves, without modification or augmentation, can describe two levels of current. We prove that there are two steady state solutions of PNP-steric equations for (a) three types of ion species (two types of cations and one type of anion) with a positive constant permanent charge, and (b) four types of ion species (two types of cations and their counter-ions) with a constant permanent charge but no sign condition. The excess currents (due to steric effects) associated with these two steady state solutions are derived and expressed as two distinct formulas. Our results indicate that PNP-steric equations may become a useful model to study spontaneous gating of ion channels. Spontaneous gating is thought to involve small structural changes in the channel protein that perhaps produce large changes in the profiles of free energy that determine ion flow. Gating is known to be modulated by external structures. Both can be included in future extensions of our present analysis. (paper)

Nernst Effect in Magnetized Plasmas

OpenAIRE

Joglekar, Archis S.; Thomas, Alexander G. R.; Ridgers, Christopher P.; Kingham, Robert J.

2015-01-01

We present nanosecond timescale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's Law, including Nernst advection of magnetic fields. In addition to showing the prevalence of non-local behavior, we demonstrate that effects such...

Kinetic modeling of Nernst effect in magnetized hohlraums.

Science.gov (United States)

Joglekar, A S; Ridgers, C P; Kingham, R J; Thomas, A G R

2016-04-01

We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such as anomalous heat flow are induced by inverse bremsstrahlung heating. We show magnetic field amplification up to a factor of 3 from Nernst compression into the hohlraum wall. The magnetic field is also expelled towards the hohlraum axis due to Nernst advection faster than frozen-in flux would suggest. Nonlocality contributes to the heat flow towards the hohlraum axis and results in an augmented Nernst advection mechanism that is included self-consistently through kinetic modeling.

Textbook Forum: The Nernst Equation in High School Textbooks.

Science.gov (United States)

Perrine, Daniel M.

1984-01-01

Presents a problem on nonstandard concentrations at nonstandard temperature modeled after an example problem on the Nernst equation found in a high school chemistry textbook. Discusses why the problem is incorrect, offering a second problem which is correctly solved. Implications for teaching the Nernst equation are considered. (JN)

The voltammetric responses of nanometer-sized electrodes in weakly supported electrolyte: A theoretical study

International Nuclear Information System (INIS)

Liu Yuwen; Zhang Qianfan; Chen Shengli

2010-01-01

The effect of the supporting electrolyte concentration on the interfacial profiles and voltammetric responses of nanometer-sized disk electrodes have been investigated theoretically by combining the Poisson-Nernst-Planck (PNP) theory and Butler-Volmer (BV) equation. The PNP-theory is used to treat the nonlinear couplings of electric field, concentration field and dielectric field at electrochemical interface without the electroneutrality assumption that has been long adopted in various voltammetric theories for macro/microelectrodes. The BV equation is modified by using the Frumkin correction to account for the effect of the diffuse double layer potential on interfacial electron-transfer (ET) rate and by including a distance-dependent ET probability in the expression of rate constant to describe the radial heterogeneity of the ET rate constant at nanometer-sized disk electrodes. The computed voltammetric responses for disk electrodes larger than 200 nm in radii in the absence of the excess of the supporting electrolyte using the present theoretical scheme show reasonable agreements with the predications of the conventional microelectrode voltammetric theory which uses the combined Nernst-Planck equation and electroneutrality equation to describe the mixed electromigration-diffusion mass transport without including the possible effects of the diffuse double layer (Amatore et al. ). For electrodes smaller than 200 nm, however, the voltammetric responses predicated by the present theory exhibit significant deviation from the microelectrode theory. It is shown that the deviations are mainly resulted from the overlap between the diffuse double layer and the concentration depletion layer (CDL) at nanoscale electrochemical interfaces in weakly supported media, which will result in the invalidation of the electroneutrality condition in CDL, and from the radial inhomogeneity of ET probability at nanometer-sized disk electrodes.

The voltammetric responses of nanometer-sized electrodes in weakly supported electrolyte: A theoretical study

Energy Technology Data Exchange (ETDEWEB)

Liu Yuwen; Zhang Qianfan [Hubei Electrochemical Power Sources Key Laboratory, Key Laboratory of Analytical Chemistry for Biology and Medicine (Ministry of Education), Department of Chemistry, Wuhan University, Wuhan 430072 (China); Chen Shengli, E-mail: slchen@whu.edu.c [Hubei Electrochemical Power Sources Key Laboratory, Key Laboratory of Analytical Chemistry for Biology and Medicine (Ministry of Education), Department of Chemistry, Wuhan University, Wuhan 430072 (China)

2010-11-30

The effect of the supporting electrolyte concentration on the interfacial profiles and voltammetric responses of nanometer-sized disk electrodes have been investigated theoretically by combining the Poisson-Nernst-Planck (PNP) theory and Butler-Volmer (BV) equation. The PNP-theory is used to treat the nonlinear couplings of electric field, concentration field and dielectric field at electrochemical interface without the electroneutrality assumption that has been long adopted in various voltammetric theories for macro/microelectrodes. The BV equation is modified by using the Frumkin correction to account for the effect of the diffuse double layer potential on interfacial electron-transfer (ET) rate and by including a distance-dependent ET probability in the expression of rate constant to describe the radial heterogeneity of the ET rate constant at nanometer-sized disk electrodes. The computed voltammetric responses for disk electrodes larger than 200 nm in radii in the absence of the excess of the supporting electrolyte using the present theoretical scheme show reasonable agreements with the predications of the conventional microelectrode voltammetric theory which uses the combined Nernst-Planck equation and electroneutrality equation to describe the mixed electromigration-diffusion mass transport without including the possible effects of the diffuse double layer (Amatore et al. ). For electrodes smaller than 200 nm, however, the voltammetric responses predicated by the present theory exhibit significant deviation from the microelectrode theory. It is shown that the deviations are mainly resulted from the overlap between the diffuse double layer and the concentration depletion layer (CDL) at nanoscale electrochemical interfaces in weakly supported media, which will result in the invalidation of the electroneutrality condition in CDL, and from the radial inhomogeneity of ET probability at nanometer-sized disk electrodes.

Effective electrodiffusion equation for non-uniform nanochannels.

Science.gov (United States)

Marini Bettolo Marconi, Umberto; Melchionna, Simone; Pagonabarraga, Ignacio

2013-06-28

We derive a one-dimensional formulation of the Planck-Nernst-Poisson equation to describe the dynamics of a symmetric binary electrolyte in channels whose section is nanometric and varies along the axial direction. The approach is in the spirit of the Fick-Jacobs diffusion equation and leads to a system of coupled equations for the partial densities which depends on the charge sitting at the walls in a non-trivial fashion. We consider two kinds of non-uniformities, those due to the spatial variation of charge distribution and those due to the shape variation of the pore and report one- and three-dimensional solutions of the electrokinetic equations.

Comparison of mass transfer coefficient approach and Nernst-Planck formulation in the reactive transport modeling of Co, Ni, and Ag removal by mixed-bed ion-exchange resins

International Nuclear Information System (INIS)

Bachet, Martin; Jauberty, Loic; De Windt, Laurent; Dieuleveult, Caroline de; Tevissen, Etienne

2014-01-01

Experiments performed under chemical and flow conditions representative of pressurized water reactors (PWR) primary fluid purification by ion exchange resins (Amberlite IRN9882) are modeled with the OPTIPUR code, considering 1D reactive transport in the mixed-bed column with convective/dispersive transport between beads and electro-diffusive transport within the boundary film around the beads. The effectiveness of the purification in these dilute conditions is highly related to film mass transfer restrictions, which are accounted for by adjustment of a common mass transfer coefficient (MTC) on the experimental initial leakage or modeling of species diffusion through the bead film by the Nernst-Planck equation. A detailed analysis of the modeling against experimental data shows that the Nernst-Planck approach with no adjustable parameters performs as well as, or better than, the MTC approach, particularly to simulate the chromatographic elution of silver by nickel and the subsequent enrichment of the solution in the former metal. (authors)

The impact of electrostatic correlations on Dielectrophoresis of Non-conducting Particles

Science.gov (United States)

Alidoosti, Elaheh; Zhao, Hui

2017-11-01

The dipole moment of a charged, dielectric, spherical particle under the influence of a uniform alternating electric field is computed theoretically and numerically by solving the modified continuum Poisson-Nernst-Planck (PNP) equations accounting for ion-ion electrostatic correlations that is important at concentrated electrolytes (Phys. Rev. Lett. 106, 2011). The dependence on the frequency, zeta potential, electrostatic correlation lengths, and double layer thickness is thoroughly investigated. In the limit of thin double layers, we carry out asymptotic analysis to develop simple models which are in good agreement with the modified PNP model. Our results suggest that the electrostatic correlations have a complicated impact on the dipole moment. As the electrostatic correlations length increases, the dipole moment decreases, initially, reach a minimum, and then increases since the surface conduction first decreases and then increases due to the ion-ion correlations. The modified PNP model can improve the theoretical predictions particularly at low frequencies where the simple model can't qualitatively predict the dipole moment. This work was supported, in part, by NIH R15GM116039.

Transport of Multivalent Electrolyte Mixtures in Micro- and Nanochannels

Science.gov (United States)

2013-11-08

equations for this process are the unsteady Navier-Stokes equations along with continuity and the Poisson- Nernst -Planck system for the electro- static part...about five times the Debye screening length D (the 1/e lengthscale for the potential from the solution of the linearized Poisson- Boltzmann equation

Numerical solution of modified fokker-planck equation with poissonian input

Czech Academy of Sciences Publication Activity Database

Náprstek, Jiří; Král, Radomil

2010-01-01

Roč. 17, 3/4 (2010), s. 251-268 ISSN 1802-1484 R&D Projects: GA AV ČR(CZ) IAA200710805; GA ČR(CZ) GA103/09/0094 Institutional research plan: CEZ:AV0Z20710524 Keywords : Fokker-Planck equation * poisson ian exciation * numerical solution * transition effects Subject RIV: JN - Civil Engineering

Applying the Nernst equation to simulate redox potential variations for biological nitrification and denitrification processes.

Science.gov (United States)

Chang, Cheng-Nan; Cheng, Hong-Bang; Chao, Allen C

2004-03-15

In this paper, various forms of Nernst equations have been developed based on the real stoichiometric relationship of biological nitrification and denitrification reactions. Instead of using the Nernst equation based on a one-to-one stoichiometric relation for the oxidizing and the reducing species, the basic Nernst equation is modified into slightly different forms. Each is suitable for simulating the redox potential (ORP) variation of a specific biological nitrification or denitrification process. Using the data published in the literature, the validity of these developed Nernst equations has been verified by close fits of the measured ORP data with the calculated ORP curve. The simulation results also indicate that if the biological process is simulated using an incorrect form of Nernst equation, the calculated ORP curve will not fit the measured data. Using these Nernst equations, the ORP value that corresponds to a predetermined degree of completion for the biochemical reaction can be calculated. Thus, these Nernst equations will enable a more efficient on-line control of the biological process.

Ionic diffusion through confined geometries: from Langevin equations to partial differential equations

International Nuclear Information System (INIS)

Nadler, Boaz; Schuss, Zeev; Singer, Amit; Eisenberg, R S

2004-01-01

Ionic diffusion through and near small domains is of considerable importance in molecular biophysics in applications such as permeation through protein channels and diffusion near the charged active sites of macromolecules. The motion of the ions in these settings depends on the specific nanoscale geometry and charge distribution in and near the domain, so standard continuum type approaches have obvious limitations. The standard machinery of equilibrium statistical mechanics includes microscopic details, but is also not applicable, because these systems are usually not in equilibrium due to concentration gradients and to the presence of an external applied potential, which drive a non-vanishing stationary current through the system. We present a stochastic molecular model for the diffusive motion of interacting particles in an external field of force and a derivation of effective partial differential equations and their boundary conditions that describe the stationary non-equilibrium system. The interactions can include electrostatic, Lennard-Jones and other pairwise forces. The analysis yields a new type of Poisson-Nernst-Planck equations, that involves conditional and unconditional charge densities and potentials. The conditional charge densities are the non-equilibrium analogues of the well studied pair correlation functions of equilibrium statistical physics. Our proposed theory is an extension of equilibrium statistical mechanics of simple fluids to stationary non-equilibrium problems. The proposed system of equations differs from the standard Poisson-Nernst-Planck system in two important aspects. First, the force term depends on conditional densities and thus on the finite size of ions, and second, it contains the dielectric boundary force on a discrete ion near dielectric interfaces. Recently, various authors have shown that both of these terms are important for diffusion through confined geometries in the context of ion channels

Kinetic modeling of Nernst effect in magnetized hohlraums

OpenAIRE

Joglekar, A. S.; Ridgers, Christopher Paul; Kingham, R J; Thomas, A. G. R.

2016-01-01

We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such...

Fluctuation-enhanced electric conductivity in electrolyte solutions.

Science.gov (United States)

Péraud, Jean-Philippe; Nonaka, Andrew J; Bell, John B; Donev, Aleksandar; Garcia, Alejandro L

2017-10-10

We analyze the effects of an externally applied electric field on thermal fluctuations for a binary electrolyte fluid. We show that the fluctuating Poisson-Nernst-Planck (PNP) equations for charged multispecies diffusion coupled with the fluctuating fluid momentum equation result in enhanced charge transport via a mechanism distinct from the well-known enhancement of mass transport that accompanies giant fluctuations. Although the mass and charge transport occurs by advection by thermal velocity fluctuations, it can macroscopically be represented as electrodiffusion with renormalized electric conductivity and a nonzero cation-anion diffusion coefficient. Specifically, we predict a nonzero cation-anion Maxwell-Stefan coefficient proportional to the square root of the salt concentration, a prediction that agrees quantitatively with experimental measurements. The renormalized or effective macroscopic equations are different from the starting PNP equations, which contain no cross-diffusion terms, even for rather dilute binary electrolytes. At the same time, for infinitely dilute solutions the renormalized electric conductivity and renormalized diffusion coefficients are consistent and the classical PNP equations with renormalized coefficients are recovered, demonstrating the self-consistency of the fluctuating hydrodynamics equations. Our calculations show that the fluctuating hydrodynamics approach recovers the electrophoretic and relaxation corrections obtained by Debye-Huckel-Onsager theory, while elucidating the physical origins of these corrections and generalizing straightforwardly to more complex multispecies electrolytes. Finally, we show that strong applied electric fields result in anisotropically enhanced "giant" velocity fluctuations and reduced fluctuations of salt concentration.

Mean electrostatic and Poisson-Boltzmann models for multicomponent transport through compacted clay

International Nuclear Information System (INIS)

Steefel, C.I.; Galindez, J.M.

2012-01-01

-specific diffusion coefficients. Mass is automatically partitioned between the electrical double layer porosity and the bulk water depending on the magnitude of the mineral surface charge to be balanced. The Poisson-Nernst-Planck (NPP) set of equations allows for the determination of the electric potential over the entire domain, along with the spatial distribution of the concentration of ionic species. Although this approach has been considered for some time in the field of nano-fluidics, clay science does not appear to have fully embraced this approach to date. The present work attempts to bridge that gap by proposing the simulation of multicomponent solute transport in compacted clays by means of the resolution of the PNP set of the equations under a two-dimensional finite-element framework. Modeling procedures are presented in detail and then applied to a simple case reported in the literature [2]. Numerical results were found to match experimental data more accurately than those based on Donnan models over a wider range of dry densities. In light of this, it is then argued that the NPP set of equations can provide a more reliable basis for the incorporation of surface phenomena into the modeling of solute transport through compacted clays. (authors)

Comparative study of chemo-electro-mechanical transport models for an electrically stimulated hydrogel

International Nuclear Information System (INIS)

Elshaer, S E; Moussa, W A

2014-01-01

The main objective of this work is to introduce a new expression for the hydrogel’s hydration for use within the Poisson Nernst–Planck chemo electro mechanical (PNP CEM) transport models. This new contribution to the models support large deformation by considering the higher order terms in the Green–Lagrangian strain tensor. A detailed discussion of the CEM transport models using Poisson Nernst–Planck (PNP) and Poisson logarithmic Nernst–Planck (PLNP) equations for chemically and electrically stimulated hydrogels will be presented. The assumptions made to simplify both CEM transport models for electric field application in the order of 0.833 kV m −1 and a highly diluted electrolyte solution (97% is water) will be explained. This PNP CEM model has been verified accurately against experimental and numerical results. In addition, different definitions for normalizing the parameters are used to derive the dimensionless forms of both the PNP and PLNP CEM. Four models, PNP CEM, PLNP CEM, dimensionless PNP CEM and dimensionless PNLP CEM transport models were employed on an axially symmetric cylindrical hydrogel problem with an aspect ratio (diameter to thickness) of 175:3. The displacement and osmotic pressure obtained for the four models are compared against the variation of the number of elements for finite element analysis, simulation duration and solution rate when using the direct numerical solver. (papers)

STIR: Improved Electrolyte Surface Exchange via Atomically Strained Surfaces

Science.gov (United States)

2015-09-03

at the University of Delaware. Concomitant with the experimental work, we also conducted numerical simulations of the experiments. A Poisson- Nernst ...oxygen ion lattice site results in a reaction volume and an associated Vex·ΔP term in the Arrhenius rate equation . In addition, tensile strain (i.e...simulations of the experiments. In recent work at the University of Delaware [9-13], we used finite element solution of generalized Poisson- Nernst -Planck

A nonlinear equation for ionic diffusion in a strong binary electrolyte

Science.gov (United States)

Ghosal, Sandip; Chen, Zhen

2010-01-01

The problem of the one-dimensional electro-diffusion of ions in a strong binary electrolyte is considered. The mathematical description, known as the Poisson–Nernst–Planck (PNP) system, consists of a diffusion equation for each species augmented by transport owing to a self-consistent electrostatic field determined by the Poisson equation. This description is also relevant to other important problems in physics, such as electron and hole diffusion across semiconductor junctions and the diffusion of ions in plasmas. If concentrations do not vary appreciably over distances of the order of the Debye length, the Poisson equation can be replaced by the condition of local charge neutrality first introduced by Planck. It can then be shown that both species diffuse at the same rate with a common diffusivity that is intermediate between that of the slow and fast species (ambipolar diffusion). Here, we derive a more general theory by exploiting the ratio of the Debye length to a characteristic length scale as a small asymptotic parameter. It is shown that the concentration of either species may be described by a nonlinear partial differential equation that provides a better approximation than the classical linear equation for ambipolar diffusion, but reduces to it in the appropriate limit. PMID:21818176

Fractional Fokker-Planck equation and oscillatory behavior of cumulant moments

International Nuclear Information System (INIS)

Suzuki, N.; Biyajima, M.

2002-01-01

The Fokker-Planck equation is considered, which is connected to the birth and death process with immigration by the Poisson transform. The fractional derivative in time variable is introduced into the Fokker-Planck equation in order to investigate an origin of oscillatory behavior of cumulant moments. From its solution (the probability density function), the generating function (GF) for the corresponding probability distribution is derived. We consider the case when the GF reduces to that of the negative binomial distribution (NBD), if the fractional derivative is replaced to the ordinary one. The H j moment derived from the GF of the NBD decreases monotonically as the rank j increases. However, the H j moment derived in our approach oscillates, which is contrasted with the case of the NBD. Calculated H j moments are compared with those of charged multiplicities observed in pp-bar, e + e - , and e + p collisions. A phenomenological meaning of introducing the fractional derivative in time variable is discussed

Large-Time Behavior of Solutions to Vlasov-Poisson-Fokker-Planck Equations: From Evanescent Collisions to Diffusive Limit

Science.gov (United States)

Herda, Maxime; Rodrigues, L. Miguel

2018-03-01

The present contribution investigates the dynamics generated by the two-dimensional Vlasov-Poisson-Fokker-Planck equation for charged particles in a steady inhomogeneous background of opposite charges. We provide global in time estimates that are uniform with respect to initial data taken in a bounded set of a weighted L^2 space, and where dependencies on the mean-free path τ and the Debye length δ are made explicit. In our analysis the mean free path covers the full range of possible values: from the regime of evanescent collisions τ → ∞ to the strongly collisional regime τ → 0. As a counterpart, the largeness of the Debye length, that enforces a weakly nonlinear regime, is used to close our nonlinear estimates. Accordingly we pay a special attention to relax as much as possible the τ -dependent constraint on δ ensuring exponential decay with explicit τ -dependent rates towards the stationary solution. In the strongly collisional limit τ → 0, we also examine all possible asymptotic regimes selected by a choice of observation time scale. Here also, our emphasis is on strong convergence, uniformity with respect to time and to initial data in bounded sets of a L^2 space. Our proofs rely on a detailed study of the nonlinear elliptic equation defining stationary solutions and a careful tracking and optimization of parameter dependencies of hypocoercive/hypoelliptic estimates.

The Nernst equation applied to oxidation-reduction reactions in myoglobin and hemoglobin. Evaluation of the parameters.

Science.gov (United States)

Saroff, Harry A

Analyses of the binding of oxygen to monomers such as myoglobin employ the Mass Action equation. The Mass Action equation, as such, is not directly applicable for the analysis of the binding of oxygen to oligomers such as hemoglobin. When the binding of oxygen to hemoglobin is analyzed, models incorporating extensions of mass action are employed. Oxidation-reduction reactions of the heme group in myoglobin and hemoglobin involve the binding and dissociation of electrons. This reaction is described with the Nernst equation. The Nernst equation is applicable only to a monomeric species even if the number of electrons involved is greater than unity. To analyze the oxidation-reduction reaction in a molecule such as hemoglobin a model is required which incorporates extensions of the Nernst equation. This communication develops models employing the Nernst equation for oxidation-reduction reactions analogous to those employed for hemoglobin in the analysis of the oxygenation (binding of oxygen) reaction.

Incompressible ionized non-Newtonean fluid mixtures

Czech Academy of Sciences Publication Activity Database

Roubíček, Tomáš

2007-01-01

Roč. 39, č. 3 (2007), s. 863-890 ISSN 0036-1410 Grant - others:GA ČR(CZ) GA201/06/0352 Institutional research plan: CEZ:AV0Z10750506 Keywords : chemically reacting fluids * Eckart-Prigogine concept * Navier-Stokes equation * Nernst-Planck equation * Poisson equation * heat equation Subject RIV: BA - General Mathematics Impact factor: 1.119, year: 2007

Multi-diffusive nonlinear Fokker–Planck equation

International Nuclear Information System (INIS)

Ribeiro, Mauricio S; Casas, Gabriela A; Nobre, Fernando D

2017-01-01

Nonlinear Fokker–Planck equations, characterized by more than one diffusion term, have appeared recently in literature. Here, it is shown that these equations may be derived either from approximations in a master equation, or from a Langevin-type approach. An H-theorem is proven, relating these Fokker–Planck equations to an entropy composed by a sum of contributions, each of them associated with a given diffusion term. Moreover, the stationary state of the Fokker–Planck equation is shown to coincide with the equilibrium state, obtained by extremization of the entropy, in the sense that both procedures yield precisely the same equation. Due to the nonlinear character of this equation, the equilibrium probability may be obtained, in most cases, only by means of numerical approaches. Some examples are worked out, where the equilibrium probability distribution is computed for nonlinear Fokker–Planck equations presenting two diffusion terms, corresponding to an entropy characterized by a sum of two contributions. It is shown that the resulting equilibrium distribution, in general, presents a form that differs from a sum of the equilibrium distributions that maximizes each entropic contribution separately, although in some cases one may construct such a linear combination as a good approximation for the equilibrium distribution. (paper)

Modeling and Simulating Asymmetrical Conductance Changes in Gramicidin Pores

Directory of Open Access Journals (Sweden)

Xu Shixin

2014-01-01

Full Text Available Gramicidin A is a small and well characterized peptide that forms an ion channel in lipid membranes. An important feature of gramicidin A (gA pore is that its conductance is affected by the electric charges near the its entrance. This property has led to the application of gramicidin A as a biochemical sensor for monitoring and quantifying a number of chemical and enzymatic reactions. Here, a mathematical model of conductance changes of gramicidin A pores in response to the presence of electrical charges near its entrance, either on membrane surface or attached to gramicidin A itself, is presented. In this numerical simulation, a two dimensional computational domain is set to mimic the structure of a gramicidin A channel in the bilayer surrounded by electrolyte. The transport of ions through the channel is modeled by the Poisson-Nernst-Planck (PNP equations that are solved by Finite Element Method (FEM. Preliminary numerical simulations of this mathematical model are in qualitative agreement with the experimental results in the literature. In addition to the model and simulations, we also present the analysis of the stability of the solution to the boundary conditions and the convergence of FEM method for the two dimensional PNP equations in our model.

Utility of continuum diffusion models for analyzing mobile-ion immittance data: electrode polarization, bulk, and generation-recombination effects

Energy Technology Data Exchange (ETDEWEB)

Macdonald, J Ross, E-mail: macd@email.unc.ed [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States)

2010-12-15

Consequences of the well-known Poisson-Nernst-Planck (PNP) continuum equations of charge motion in liquids or solids for ordinary or anomalous diffusion are investigated for an electrochemical cell with completely blocking electrodes. Previous work is summarized and much of it is shown to be independent of earlier published results and incomplete, with little comparison made between ordinary and anomalous diffusion. Such comparison is provided here and also includes variation of the mobility ratio of the mobilities of positive and negative charges from equality to charge of only one sign mobile. New generation-recombination effects are demonstrated for a range of mobility ratios, with particular attention given to those present for the case of charge of only one sign mobile. No previous analyses of experimental data with PNP models using complex-least-squares fitting have been published. Here such a model is found to fit frequency response data well for a hydrogel and to lead to estimates of physically meaningful parameters such as the diffusion constant and ionic concentration. PNP analysis of a synthetic data set derived from experimental results for liquid electrolytes refutes claims made in the original publication dealing with it, but verifies and extends an interesting analysis equation proposed there. PNP fitting of data for solids, including ones showing colossal low-frequency-limiting dielectric constants, suggests that they may often be well described as arising from simple diffuse-charge double-layer effects, and that continuum microscopic models such as the PNP, in series with a conducting Debye response model, may be sufficient for fitting well an appreciable amount of data involving ion hopping and trapping behavior.

Utility of continuum diffusion models for analyzing mobile-ion immittance data: electrode polarization, bulk, and generation-recombination effects

International Nuclear Information System (INIS)

Macdonald, J Ross

2010-01-01

Consequences of the well-known Poisson-Nernst-Planck (PNP) continuum equations of charge motion in liquids or solids for ordinary or anomalous diffusion are investigated for an electrochemical cell with completely blocking electrodes. Previous work is summarized and much of it is shown to be independent of earlier published results and incomplete, with little comparison made between ordinary and anomalous diffusion. Such comparison is provided here and also includes variation of the mobility ratio of the mobilities of positive and negative charges from equality to charge of only one sign mobile. New generation-recombination effects are demonstrated for a range of mobility ratios, with particular attention given to those present for the case of charge of only one sign mobile. No previous analyses of experimental data with PNP models using complex-least-squares fitting have been published. Here such a model is found to fit frequency response data well for a hydrogel and to lead to estimates of physically meaningful parameters such as the diffusion constant and ionic concentration. PNP analysis of a synthetic data set derived from experimental results for liquid electrolytes refutes claims made in the original publication dealing with it, but verifies and extends an interesting analysis equation proposed there. PNP fitting of data for solids, including ones showing colossal low-frequency-limiting dielectric constants, suggests that they may often be well described as arising from simple diffuse-charge double-layer effects, and that continuum microscopic models such as the PNP, in series with a conducting Debye response model, may be sufficient for fitting well an appreciable amount of data involving ion hopping and trapping behavior.

Controlling turbulent drag across electrolytes using electric fields.

Science.gov (United States)

Ostilla-Mónico, Rodolfo; Lee, Alpha A

2017-07-01

Reversible in operando control of friction is an unsolved challenge that is crucial to industrial tribology. Recent studies show that at low sliding velocities, this control can be achieved by applying an electric field across electrolyte lubricants. However, the phenomenology at high sliding velocities is yet unknown. In this paper, we investigate the hydrodynamic friction across electrolytes under shear beyond the transition to turbulence. We develop a novel, highly parallelised numerical method for solving the coupled Navier-Stokes Poisson-Nernst-Planck equation. Our results show that turbulent drag cannot be controlled across dilute electrolytes using static electric fields alone. The limitations of the Poisson-Nernst-Planck formalism hint at ways in which turbulent drag could be controlled using electric fields.

Nonlinear Poisson equation for heterogeneous media.

Science.gov (United States)

Hu, Langhua; Wei, Guo-Wei

2012-08-22

The Poisson equation is a widely accepted model for electrostatic analysis. However, the Poisson equation is derived based on electric polarizations in a linear, isotropic, and homogeneous dielectric medium. This article introduces a nonlinear Poisson equation to take into consideration of hyperpolarization effects due to intensive charges and possible nonlinear, anisotropic, and heterogeneous media. Variational principle is utilized to derive the nonlinear Poisson model from an electrostatic energy functional. To apply the proposed nonlinear Poisson equation for the solvation analysis, we also construct a nonpolar solvation energy functional based on the nonlinear Poisson equation by using the geometric measure theory. At a fixed temperature, the proposed nonlinear Poisson theory is extensively validated by the electrostatic analysis of the Kirkwood model and a set of 20 proteins, and the solvation analysis of a set of 17 small molecules whose experimental measurements are also available for a comparison. Moreover, the nonlinear Poisson equation is further applied to the solvation analysis of 21 compounds at different temperatures. Numerical results are compared to theoretical prediction, experimental measurements, and those obtained from other theoretical methods in the literature. A good agreement between our results and experimental data as well as theoretical results suggests that the proposed nonlinear Poisson model is a potentially useful model for electrostatic analysis involving hyperpolarization effects. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.

Directory of Open Access Journals (Sweden)

Chen Song

Full Text Available The macroscopic Nernst-Planck (NP theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex 'catenary' channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction.

Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.

Science.gov (United States)

Song, Chen; Corry, Ben

2011-01-01

The macroscopic Nernst-Planck (NP) theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD) simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex 'catenary' channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction.

POISSON SUPERFISH, Poisson Equation Solver for Radio Frequency Cavity

International Nuclear Information System (INIS)

Colman, J.

2001-01-01

1 - Description of program or function: POISSON, SUPERFISH is a group of (1) codes that solve Poisson's equation and are used to compute field quality for both magnets and fixed electric potentials and (2) RF cavity codes that calculate resonant frequencies and field distributions of the fundamental and higher modes. The group includes: POISSON, PANDIRA, SUPERFISH, AUTOMESH, LATTICE, FORCE, MIRT, PAN-T, TEKPLOT, SF01, and SHY. POISSON solves Poisson's (or Laplace's) equation for the vector (scalar) potential with nonlinear isotropic iron (dielectric) and electric current (charge) distributions for two-dimensional Cartesian or three-dimensional cylindrical symmetry. It calculates the derivatives of the potential, the stored energy, and performs harmonic (multipole) analysis of the potential. PANDIRA is similar to POISSON except it allows anisotropic and permanent magnet materials and uses a different numerical method to obtain the potential. SUPERFISH solves for the accelerating (TM) and deflecting (TE) resonant frequencies and field distributions in an RF cavity with two-dimensional Cartesian or three-dimensional cylindrical symmetry. Only the azimuthally symmetric modes are found for cylindrically symmetric cavities. AUTOMESH prepares input for LATTICE from geometrical data describing the problem, (i.e., it constructs the 'logical' mesh and generates (x,y) coordinate data for straight lines, arcs of circles, and segments of hyperbolas). LATTICE generates an irregular triangular (physical) mesh from the input data, calculates the 'point current' terms at each mesh point in regions with distributed current density, and sets up the mesh point relaxation order needed to write the binary problem file for the equation-solving POISSON, PANDIRA, or SUPERFISH. FORCE calculates forces and torques on coils and iron regions from POISSON or PANDIRA solutions for the potential. MIRT optimizes magnet profiles, coil shapes, and current densities from POISSON output based on a

Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

Directory of Open Access Journals (Sweden)

Li Wan

2014-03-01

Full Text Available 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

Diffuse-charge effects on the transient response of electrochemical cells

NARCIS (Netherlands)

Soestbergen, M.; Biesheuvel, P.M.; Bazant, M.Z.

2010-01-01

We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or “space charge”) near the electrodes on Faradaic reaction kinetics. The full model is based on the classical Poisson-Nernst-Planck equations

Nonlinear Fokker-Planck Equations Fundamentals and Applications

CERN Document Server

Frank, Till Daniel

2005-01-01

Providing an introduction to the theory of nonlinear Fokker-Planck equations, this book discusses fundamental properties of transient and stationary solutions, emphasizing the stability analysis of stationary solutions by means of self-consistency equations, linear stability analysis, and Lyapunov's direct method. Also treated are Langevin equations and correlation functions. Nonlinear Fokker-Planck Equations addresses various phenomena such as phase transitions, multistability of systems, synchronization, anomalous diffusion, cut-off solutions, travelling-wave solutions and the emergence of power law solutions. A nonlinear Fokker-Planck perspective to quantum statistics, generalized thermodynamics, and linear nonequilibrium thermodynamics is given. Theoretical concepts are illustrated where possible by simple examples. The book also reviews several applications in the fields of condensed matter physics, the physics of porous media and liquid crystals, accelerator physics, neurophysics, social sciences, popul...

Similarity solutions of the Fokker–Planck equation with time-dependent coefficients

International Nuclear Information System (INIS)

Lin, W.-T.; Ho, C.-L.

2012-01-01

In this work, we consider the solvability of the Fokker–Planck equation with both time-dependent drift and diffusion coefficients by means of the similarity method. By the introduction of the similarity variable, the Fokker–Planck equation is reduced to an ordinary differential equation. Adopting the natural requirement that the probability current density vanishes at the boundary, the resulting ordinary differential equation turns out to be integrable, and the probability density function can be given in closed form. New examples of exactly solvable Fokker–Planck equations are presented, and their properties analyzed. - Highlights: ► Scaling form of the Fokker–Planck equation with time-dependent drift and diffusion coefficients is derived. ► Exact similarity solution of the Fokker–Planck equation is given in closed forms. ► New examples of Fokker–Planck equations exactly solvable by similarity methods are discussed.

The Interaction of Boltzmann with Mach, Ostwald and Planck, and his influence on Nernst and Einstein

International Nuclear Information System (INIS)

Broda, E.

1981-01-01

Boltzmann esteemed both Mach and Ostwald personally and as experimentalists, but consistently fought them in epistemology. He represented atomism and realism against energism and positivism. In the early period Boltzmann also had to struggle against Planck as a phenomenologist, but he welcomed his quantum hypothesis. As a scientist Nernst was also under Boltzmann's influence. Einstein learned atomism from (Maxwell and) Boltzmann. After Einstein had overcome Mach's positivist influence, he unknowingly approached Boltzmann's philosophical views. Some sociopolitlcal aspects of the lives of the great physicists will be discussed. It will be shown how they all, and many of Boltzmann's most eminent students, in one way or other conflicted with evil tendencies and developments in existing society. (author)

Cell membrane temperature rate sensitivity predicted from the Nernst equation.

Science.gov (United States)

Barnes, F S

1984-01-01

A hyperpolarized current is predicted from the Nernst equation for conditions of positive temperature derivatives with respect to time. This ion current, coupled with changes in membrane channel conductivities, is expected to contribute to a transient potential shift across the cell membrane for silent cells and to a change in firing rate for pacemaker cells.

Stochastic reliability analysis using Fokker Planck equations

International Nuclear Information System (INIS)

Hari Prasad, M.; Rami Reddy, G.; Srividya, A.; Verma, A.K.

2011-01-01

The Fokker-Planck equation describes the time evolution of the probability density function of the velocity of a particle, and can be generalized to other observables as well. It is also known as the Kolmogorov forward equation (diffusion). Hence, for any process, which evolves with time, the probability density function as a function of time can be represented with Fokker-Planck equation. In stochastic reliability analysis one is more interested in finding out the reliability or failure probability of the components or structures as a function of time rather than instantaneous failure probabilities. In this analysis the variables are represented with random processes instead of random variables. A random processes can be either stationary or non stationary. If the random process is stationary then the failure probability doesn't change with time where as in the case of non stationary processes the failure probability changes with time. In the present paper Fokker Planck equations have been used to find out the probability density function of the non stationary random processes. In this paper a flow chart has been provided which describes step by step process for carrying out stochastic reliability analysis using Fokker-Planck equations. As a first step one has to identify the failure function as a function of random processes. Then one has to solve the Fokker-Planck equation for each random process. In this paper the Fokker-Planck equation has been solved by using Finite difference method. As a result one gets the probability density values of the random process in the sample space as well as time space. Later at each time step appropriate probability distribution has to be identified based on the available probability density values. For checking the better fitness of the data Kolmogorov-Smirnov Goodness of fit test has been performed. In this way one can find out the distribution of the random process at each time step. Once one has the probability distribution

Generalized Fokker-Planck equations for coloured, multiplicative Gaussian noise

International Nuclear Information System (INIS)

Cetto, A.M.; Pena, L. de la; Velasco, R.M.

1984-01-01

With the help of Novikov's theorem, it is possible to derive a master equation for a coloured, multiplicative, Gaussian random process; the coefficients of this master equation satisfy a complicated auxiliary integro-differential equation. For small values of the Kubo number, the master equation reduces to an approximate generalized Fokker-Planck equation. The diffusion coefficient is explicitly written in terms of correlation functions. Finally, a straightforward and elementary second order perturbative treatment is proposed to derive the same approximate Fokker-Planck equation. (author)

Fokker-Planck equation resolution for N variables-Application examples

International Nuclear Information System (INIS)

Munoz Roldan, A.; Garcia-Olivares, A.

1994-01-01

A set of problems which are reducible to Fokker-Planck equations are presented. Those problems have been solved by using the CHAPKOL library. This library of programs solves stochastic ''Fokker-Planck'' equations in one or several dimensions by using the Chapman-Kolmogorov integral. This method calculates the probability distribution at a time t+dt from a distribution given at time t through a convolution integral in which the integrant is the product of the distribution function at time t and the Green function of the Fokker-Planck equation. The method have some numerical advantages when compared with finite differences algorithms. The accuracy of the method is analysed in several specific cases

Contribution to the study of the Fokker-planck equation; Contribution a l'etude de l'equation de Fokker-planck

Energy Technology Data Exchange (ETDEWEB)

Blaquiere, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1963-07-01

In the first paragraphs of this report, the Fokker-Planck equation is presented using the presentation method due to S. Chandrasekhar. Certain conventional resolution methods are given, and then a consideration of the physical interpretation of its various terms leads to a new study method based on the use of Campbell's theorems. This gives a solution to the equation in an integral form. The integral kernel of the solution is a normal centred distribution. Finally, the use of the Laplace transformation leads to a simple determination of the parameters of this integral kernel and connects the present theory to the characteristic function method used in particular in the field of nuclear reactors. The method also makes it possible to calculate the moments of the different orders of the probability distribution without the necessity of solving the Fokker-Planck equation. (author) [French] Dans les premiers paragraphes de ce rapport, l'equation de FOKKER-PLANCK est introduite en utilisant le mode d'expose de S. CHANDRASEKHAR. Puis, apres avoir rappele certaines methodes classiques de resolution, l'interpretation physique de ses differents termes nous conduit a une nouvelle methode d'etude qui repose sur l'utilisation des theoremes de CAMPBELL. On est ainsi conduit a la solution de l'equation sous forme integrale. Le noyau integral de la solution est une distribution normale centree. Enfin l'emploi de la transformation de LAPLACE conduit a une determination simple des parametres de ce noyau integral, et relie la theorie actuelle a la methode de la fonction caracteristique associee, utilisee en particulier dans le domaine des reacteurs nucleaires. Finalement cette methode permet le calcul des moments des differents ordres de la distribution de probabilites, sans passer par la resolution souvent laborieuse de l'equation de FOKKER-PLANCK. (auteur)

Nanoscale Transport Optimization

Science.gov (United States)

2008-12-04

In addition to having a capacitive property, the membranes are permeable to small ions. To account for this permeation, the Nernst -Planck equation ...Bs) are assumed to be independent of the species concentration. With these assumptions, the Nernst -Planck equation may be integrated with respect...outside of the membrane. Ion Channels: Ion channels are modeled per the Nernst -Planck equation , and employ stochastic methods to predict the gating

The Nernst theorem and statistical entropy in a (1+1)-dimensional charged black hole

International Nuclear Information System (INIS)

Ren, Z.; Junfang, Z.; Lichun, Z.

2001-01-01

It was derived that the bosonic and fermionic entropies in (1+1)-dimensional charged black hole directly by using the quantum statistical method. The result is the same as the integral expression obtained by solving the wave equation approximately. Then it is obtained the statistical entropy of the black hole by integration via the improved brick-wall method, membrane model. The derived entropy satisfies the thermodynamic relation. When the radiation temperature of the black hole tends to zero, so does the entropy. It obeys Nernst theorem. So it can be taken as Planck absolute entropy

Soft Wall Ion Channel in Continuum Representation with Application to Modeling Ion Currents in α-Hemolysin

Science.gov (United States)

Simakov, Nikolay A.

2010-01-01

A soft repulsion (SR) model of short range interactions between mobile ions and protein atoms is introduced in the framework of continuum representation of the protein and solvent. The Poisson-Nernst-Plank (PNP) theory of ion transport through biological channels is modified to incorporate this soft wall protein model. Two sets of SR parameters are introduced: the first is parameterized for all essential amino acid residues using all atom molecular dynamic simulations; the second is a truncated Lennard – Jones potential. We have further designed an energy based algorithm for the determination of the ion accessible volume, which is appropriate for a particular system discretization. The effects of these models of short-range interaction were tested by computing current-voltage characteristics of the α-hemolysin channel. The introduced SR potentials significantly improve prediction of channel selectivity. In addition, we studied the effect of choice of some space-dependent diffusion coefficient distributions on the predicted current-voltage properties. We conclude that the diffusion coefficient distributions largely affect total currents and have little effect on rectifications, selectivity or reversal potential. The PNP-SR algorithm is implemented in a new efficient parallel Poisson, Poisson-Boltzman and PNP equation solver, also incorporated in a graphical molecular modeling package HARLEM. PMID:21028776

A multigroup flux-limited asymptotic diffusion Fokker-Planck equation

International Nuclear Information System (INIS)

Liu Chengan

1987-01-01

A more perfrect flux-limited method is applied to combine with asymptotic diffusion theory of the radiation transpore, and the high peaked component in the scattering angle is treated with Fokker-Planck methods, thus the flux-limited asymptotic diffusion Fokker-Planck equation has been founded. Since the equation is of diffusion form, it retains the simplity and the convenience of the classical diffusion theory, and improves precision in describing radiation transport problems

Numerical study of power generation by reverse electrodialysis in ion-selective nanochannels

International Nuclear Information System (INIS)

Kim, Dong Kwon

2011-01-01

In this article, ion-selective nanochannels are numerically studied to investigate the power generation capability of a concentration gradient in conjunction with reverse electrodialysis. The generation of power from the nanochannel when it is placed between two reservoirs containing sodium chloride solutions with different concentrations is investigated. The current-potential characteristics of the nanochannel were calculated by solving the Poisson equation and the Nernst-Planck equation. The effects of engineering parameters on the power generation density are investigated

Numerical study of power generation by reverse electrodialysis in ion-selective nanochannels

Energy Technology Data Exchange (ETDEWEB)

Kim, Dong Kwon [Ajou University, Suwon (Korea, Republic of)

2011-01-15

In this article, ion-selective nanochannels are numerically studied to investigate the power generation capability of a concentration gradient in conjunction with reverse electrodialysis. The generation of power from the nanochannel when it is placed between two reservoirs containing sodium chloride solutions with different concentrations is investigated. The current-potential characteristics of the nanochannel were calculated by solving the Poisson equation and the Nernst-Planck equation. The effects of engineering parameters on the power generation density are investigated.

A high order solver for the unbounded Poisson equation

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

2013-01-01

. The method is extended to directly solve the derivatives of the solution to Poissonʼs equation. In this way differential operators such as the divergence or curl of the solution field can be solved to the same high order convergence without additional computational effort. The method, is applied......A high order converging Poisson solver is presented, based on the Greenʼs function solution to Poissonʼs equation subject to free-space boundary conditions. The high order convergence is achieved by formulating regularised integration kernels, analogous to a smoothing of the solution field...... and validated, however not restricted, to the equations of fluid mechanics, and can be used in many applications to solve Poissonʼs equation on a rectangular unbounded domain....

Computing generalized Langevin equations and generalized Fokker-Planck equations.

Science.gov (United States)

Darve, Eric; Solomon, Jose; Kia, Amirali

2009-07-07

The Mori-Zwanzig formalism is an effective tool to derive differential equations describing the evolution of a small number of resolved variables. In this paper we present its application to the derivation of generalized Langevin equations and generalized non-Markovian Fokker-Planck equations. We show how long time scales rates and metastable basins can be extracted from these equations. Numerical algorithms are proposed to discretize these equations. An important aspect is the numerical solution of the orthogonal dynamics equation which is a partial differential equation in a high dimensional space. We propose efficient numerical methods to solve this orthogonal dynamics equation. In addition, we present a projection formalism of the Mori-Zwanzig type that is applicable to discrete maps. Numerical applications are presented from the field of Hamiltonian systems.

On the Impact of Electrostatic Correlations on the Double-Layer Polarization of a Spherical Particle in an Alternating Current Field.

Science.gov (United States)

Alidoosti, Elaheh; Zhao, Hui

2018-05-15

At concentrated electrolytes, the ion-ion electrostatic correlation effect is considered an important factor in electrokinetics. In this paper, we compute, in theory and simulation, the dipole moment for a spherical particle (charged, dielectric) under the action of an alternating electric field using the modified continuum Poisson-Nernst-Planck (PNP) model by Bazant et al. [ Double Layer in Ionic Liquids: Overscreening Versus Crowding . Phys. Rev. Lett. 2011 , 106 , 046102 ] We investigate the dependency of the dipole moment in terms of frequency and its variation with such quantities like ζ-potential, electrostatic correlation length, and double-layer thickness. With thin electric double layers, we develop simple models through performing an asymptotic analysis of the modified PNP model. We also present numerical results for an arbitrary Debye screening length and electrostatic correlation length. From the results, we find a complicated impact of electrostatic correlations on the dipole moment. For instance, with increasing the electrostatic correlation length, the dipole moment decreases and reaches a minimum and then it goes up. This is because of initially decreasing of surface conduction and finally increasing due to the impact of ion-ion electrostatic correlations on ion's convection and migration. Also, we show that in contrast to the standard PNP model, the modified PNP model can qualitatively explain the data from the experimental results in multivalent electrolytes.

Reversal permanent charge and reversal potential: case studies via classical Poisson–Nernst–Planck models

International Nuclear Information System (INIS)

Eisenberg, Bob; Liu, Weishi; Xu, Hongguo

2015-01-01

In this work, we are interested in effects of a simple profile of permanent charges on ionic flows. We determine when a permanent charge produces current reversal. We adopt the classical Poisson–Nernst–Planck (PNP) models of ionic flows for this study. The starting point of our analysis is the recently developed geometric singular perturbation approach for PNP models. Under the setting in the paper for case studies, we are able to identify a single governing equation for the existence and the value of the permanent charge for a current reversal. A number of interesting features are established. The related topic on reversal potential can be viewed as a dual problem and is briefly examined in this work too. (paper)

Understanding the Nernst Equation and Other Electrochemical Concepts: An Easy Experimental Approach for Students

Science.gov (United States)

Vidal-Iglesias, Francisco J.; Solla-Gullon, Jose; Rodes, Antonio; Herrero, Enrique; Aldaz, Antonio

2012-01-01

The goal of the present laboratory experiment is to deepen the understanding of the Nernst equation and some other concepts that are essential in electrochemistry. In this practical laboratory session, students first learn that the equilibrium potential of an electrode is related to the difference between two equilibrium inner electric potentials…

Darboux transformations for (1+2)-dimensional Fokker-Planck equations with constant diffusion matrix

International Nuclear Information System (INIS)

Schulze-Halberg, Axel

2012-01-01

We construct a Darboux transformation for (1+2)-dimensional Fokker-Planck equations with constant diffusion matrix. Our transformation is based on the two-dimensional supersymmetry formalism for the Schrödinger equation. The transformed Fokker-Planck equation and its solutions are obtained in explicit form.

Invalidity of the spectral Fokker-Planck equation forCauchy noise driven Langevin equation

DEFF Research Database (Denmark)

Ditlevsen, Ove Dalager

2004-01-01

-called alpha-stable noise (or Levy noise) the Fokker-Planck equation no longer exists as a partial differential equation for the probability density because the property of finite variance is lost. In stead it has been attempted to formulate an equation for the characteristic function (the Fourier transform...

Fokker-Planck equation resolution for N variables. Application examples

International Nuclear Information System (INIS)

Munoz, A.; Garcia-Olivares, A.

1994-01-01

A set of problems which are reducible to Fokker-Planck equations are presented. Those problems have been solved by using the CHAPKOL library. This library of programs solves stochastic Fokker-Plank equations in one or several dimensions by using the Chapman- Kolmogorov integral. This method calculates the probability distribution at a time t + dt from a distribution given at time t through a convolution integral in which the integration is the product of the distribution function at time t and the Green function of the Fokker-Planck equation. The method have some numerical advantages when compared with finite differences algorithms. The accuracy of the method is analysed in several specific cases. (Author) 9 refs

Derivation of a Fokker-Planck equation for bunched beams

International Nuclear Information System (INIS)

Ruggiero, A.G.

1993-01-01

This report investigates the derivation of the Fokker-Planck equation which is commonly used to evaluate the evolution with time of an ensemble of particles under the effect of external rf forces, cooling and forces of stochastic nature like intrabeam scattering. The conventional approach based on the classical work by Chandrasekhar is first exposed, where the phase delay and the momentum error of the particle are used. The method is then extended to the case the distribution function is expressed in terms of the amplitude of motion instead of the original rectilinear variables. The new Fokker-Planck equation is obtained with an averaging process over the phase distribution instead of the time-averaging as it was usually performed earlier, to avoid the appearance of a singularity behavior. The solution of the Fokker-Planck equation is chosen in the proper form which makes easier the evaluation of the beam lifetime in the presence of the separatrix of the rf buckets. Finally the numerical applications apply the Relativistic Heavy Ion Collider (RHIC)

Numerical method for the nonlinear Fokker-Planck equation

International Nuclear Information System (INIS)

Zhang, D.S.; Wei, G.W.; Kouri, D.J.; Hoffman, D.K.

1997-01-01

A practical method based on distributed approximating functionals (DAFs) is proposed for numerically solving a general class of nonlinear time-dependent Fokker-Planck equations. The method relies on a numerical scheme that couples the usual path-integral concept to the DAF idea. The high accuracy and reliability of the method are illustrated by applying it to an exactly solvable nonlinear Fokker-Planck equation, and the method is compared with the accurate K-point Stirling interpolation formula finite-difference method. The approach is also used successfully to solve a nonlinear self-consistent dynamic mean-field problem for which both the cumulant expansion and scaling theory have been found by Drozdov and Morillo [Phys. Rev. E 54, 931 (1996)] to be inadequate to describe the occurrence of a long-lived transient bimodality. The standard interpretation of the transient bimodality in terms of the flat region in the kinetic potential fails for the present case. An alternative analysis based on the effective potential of the Schroedinger-like Fokker-Planck equation is suggested. Our analysis of the transient bimodality is strongly supported by two examples that are numerically much more challenging than other examples that have been previously reported for this problem. copyright 1997 The American Physical Society

The current-voltage relation of a pore and its asymptotic behavior in a Nernst-Planck model

Directory of Open Access Journals (Sweden)

Marius Birlea

2012-08-01

Full Text Available A model for current-voltage nonlinearity and asymmetry is a good starting point for explaining the electrical behavior of the nanopores in synthetic or biological membranes. Using a Nernst-Planck model, we found three behaviors for the current density in a membrane's pore as a function of voltage: a quasi-ohmic, slow rising linear current at low voltages, a nonlinear current at intermediate voltages, and a non-ohmic, fast rising linear current at large voltages. The slope of the quasi-ohmic current depends mainly on the height of energy barrier inside the pore, w, through an exponential term, ew. The magnitude of the non-ohmic linear current is controlled by the potential energy gradient at the pore entrance, w/r. The current-voltage relation is asymmetric if the ion's potential energy inside the pore has an asymmetric triangular profile. The model has only two assumed parameters, the energy barrier height, w, and the relative size of the entrance region of the pore, r, which is a useful feature for fitting and interpreting experimental data.

Nernst-Planck modeling of multicomponent ion transport in a Nafion membrane at high current density

NARCIS (Netherlands)

Moshtari Khah, S.; Oppers, N.A.W.; de Groot, M.T.; Keurentjes, J.T.F.; Schouten, J.C.; van der Schaaf, J.

A mathematical model of multicomponent ion transport through a cation-exchange membrane is developed based on the Nernst–Planck equation. A correlation for the non-linear potential gradient is derived from current density relation with fluxes. The boundary conditions are determined with the Donnan

Fokker-Planck equation in mirror research

International Nuclear Information System (INIS)

Post, R.F.

1983-01-01

Open confinement systems based on the magnetic mirror principle depend on the maintenance of particle distributions that may deviate substantially from Maxwellian distributions. Mirror research has therefore from the beginning relied on theoretical predictions of non-equilibrium rate processes obtained from solutions to the Fokker-Planck equation. The F-P equation plays three roles: Design of experiments, creation of classical standards against which to compare experiment, and predictions concerning mirror based fusion power systems. Analytical and computational approaches to solving the F-P equation for mirror systems will be reviewed, together with results and examples that apply to specific mirror systems, such as the tandem mirror

Hypersonic expansion of the Fokker--Planck equation

International Nuclear Information System (INIS)

Fernandez-Feria, R.

1989-01-01

A systematic study of the hypersonic limit of a heavy species diluted in a much lighter gas is made via the Fokker--Planck equation governing its velocity distribution function. In particular, two different hypersonic expansions of the Fokker--Planck equation are considered, differing from each other in the momentum equation of the heavy gas used as the basis of the expansion: in the first of them, the pressure tensor is neglected in that equation while, in the second expansion, the pressure tensor term is retained. The expansions are valid when the light gas Mach number is O(1) or larger and the difference between the mean velocities of light and heavy components is small compared to the light gas thermal speed. They can be applied away from regions where the spatial gradient of the distribution function is very large, but it is not restricted with respect to the temporal derivative of the distribution function. The hydrodynamic equations corresponding to the lowest order of both expansions constitute two different hypersonic closures of the moment equations. For the subsequent orders in the expansions, closed sets of moment equations (hydrodynamic equations) are given. Special emphasis is made on the order of magnitude of the errors of the lowest-order hydrodynamic quantities. It is shown that if the heat flux vanishes initially, these errors are smaller than one might have expected from the ordinary scaling of the hypersonic closure. Also it is found that the normal solution of both expansions is a Gaussian distribution at the lowest order

Exact solutions of the Fokker-Planck equation from an nth order supersymmetric quantum mechanics approach

Energy Technology Data Exchange (ETDEWEB)

Schulze-Halberg, Axel [Escuela Superior de Fisica y Matematicas, IPN, Unidad Profesional Adolfo Lopez Mateos, Col. San Pedro Zacatenco, Edificio 9, 07738 Mexico D.F. (Mexico)], E-mail: xbataxel@gmail.com; Rivas, Jesus Morales [Universidad Autonoma Metropolitana - Azcapotzalco, CBI - Area de Fisica Atomica Molecular Aplicada, Av. San Pablo 180, Reynosa Azcapotzalco, 02200 Mexico D.F. (Mexico)], E-mail: jmr@correo.azc.uam.mx; Pena Gil, Jose Juan [Universidad Autonoma Metropolitana - Azcapotzalco, CBI - Area de Fisica Atomica Molecular Aplicada, Av. San Pablo 180, Reynosa Azcapotzalco, 02200 Mexico D.F. (Mexico)], E-mail: jjpg@correo.azc.uam.mx; Garcia-Ravelo, Jesus [Escuela Superior de Fisica y Matematicas, IPN, Unidad Profesional Adolfo Lopez Mateos, Col. San Pedro Zacatenco, Edificio 9, 07738 Mexico D.F. (Mexico)], E-mail: ravelo@esfm.ipn.mx; Roy, Pinaki [Physics and Applied Mathematics Unit, Indian Statistical Institute, Calcutta-700108 (India)], E-mail: pinaki@isical.ac.in

2009-04-20

We generalize the formalism of nth order Supersymmetric Quantum Mechanics (n-SUSY) to the Fokker-Planck equation for constant diffusion coefficient and stationary drift potential. The SUSY partner drift potentials and the corresponding solutions of the Fokker-Planck equation are given explicitly. As an application, we generate new solutions of the Fokker-Planck equation by means of our first- and second-order transformation.

Exact solutions of the Fokker-Planck equation from an nth order supersymmetric quantum mechanics approach

International Nuclear Information System (INIS)

Schulze-Halberg, Axel; Rivas, Jesus Morales; Pena Gil, Jose Juan; Garcia-Ravelo, Jesus; Roy, Pinaki

2009-01-01

We generalize the formalism of nth order Supersymmetric Quantum Mechanics (n-SUSY) to the Fokker-Planck equation for constant diffusion coefficient and stationary drift potential. The SUSY partner drift potentials and the corresponding solutions of the Fokker-Planck equation are given explicitly. As an application, we generate new solutions of the Fokker-Planck equation by means of our first- and second-order transformation.

Integral propagator solvers for Vlasov-Fokker-Planck equations

International Nuclear Information System (INIS)

Donoso, J M; Rio, E del

2007-01-01

We briefly discuss the use of short-time integral propagators on solving the so-called Vlasov-Fokker-Planck equation for the dynamics of a distribution function. For this equation, the diffusion tensor is singular and the usual Gaussian representation of the short-time propagator is no longer valid. However, we prove that the path-integral approach on solving the equation is, in fact, reliable by means of our generalized propagator, which is obtained through the construction of an auxiliary solvable Fokker-Planck equation. The new representation of the grid-free advancing scheme describes the inherent cross- and self-diffusion processes, in both velocity and configuration spaces, in a natural manner, although these processes are not explicitly depicted in the differential equation. We also show that some splitting methods, as well as some finite-difference schemes, could fail in describing the aforementioned diffusion processes, governed in the whole phase space only by the velocity diffusion tensor. The short-time transition probability offers a stable and robust numerical algorithm that preserves the distribution positiveness and its norm, ensuring the smoothness of the evolving solution at any time step. (fast track communication)

The Fokker-Planck equation for coupled Brown-Néel-rotation.

Science.gov (United States)

Weizenecker, Jürgen

2018-01-22

Calculating the dynamic properties of magnetization of single-domain particles is of great importance for the tomographic imaging modality known as magnetic particle imaging (MPI). Although the assumption of instantaneous thermodynamic equilibrium (Langevin function) after application of time-dependent magnetic fields is sufficient for understanding the fundamental behavior, it is essential to consider the finite response times of magnetic particles for optimizing or analyzing various aspects, e.g. interpreting spectra, optimizing MPI sequences, developing new contrasts, and evaluating simplified models. The change in magnetization following the application of the fields is caused by two different movements: the geometric rotation of the particle and the rotation of magnetization with respect to the fixed particle axes. These individual rotations can be well described using the Langevin equations or the Fokker-Planck equation. However, because the two rotations generally exhibit interdependence, it is necessary to consider coupling between the two equations. This article shows how a coupled Fokker-Planck equation can be derived on the basis of coupled Langevin equations. Two physically equivalent Fokker-Planck equations are derived and transformed by means of an appropriate series expansion into a system of ordinary differential equations, which can be solved numerically. Finally, this system is also used to specify a system of differential equations for various limiting cases (Néel, Brown, uniaxial symmetry). Generally, the system exhibits a sparsely populated matrix and can therefore be handled well numerically.

The Fokker-Planck equation for coupled Brown-Néel-rotation

Science.gov (United States)

Weizenecker, Jürgen

2018-02-01

Calculating the dynamic properties of magnetization of single-domain particles is of great importance for the tomographic imaging modality known as magnetic particle imaging (MPI). Although the assumption of instantaneous thermodynamic equilibrium (Langevin function) after application of time-dependent magnetic fields is sufficient for understanding the fundamental behavior, it is essential to consider the finite response times of magnetic particles for optimizing or analyzing various aspects, e.g. interpreting spectra, optimizing MPI sequences, developing new contrasts, and evaluating simplified models. The change in magnetization following the application of the fields is caused by two different movements: the geometric rotation of the particle and the rotation of magnetization with respect to the fixed particle axes. These individual rotations can be well described using the Langevin equations or the Fokker-Planck equation. However, because the two rotations generally exhibit interdependence, it is necessary to consider coupling between the two equations. This article shows how a coupled Fokker-Planck equation can be derived on the basis of coupled Langevin equations. Two physically equivalent Fokker-Planck equations are derived and transformed by means of an appropriate series expansion into a system of ordinary differential equations, which can be solved numerically. Finally, this system is also used to specify a system of differential equations for various limiting cases (Néel, Brown, uniaxial symmetry). Generally, the system exhibits a sparsely populated matrix and can therefore be handled well numerically.

Solving the Fokker-Planck equation on a massively parallel computer

International Nuclear Information System (INIS)

Mirin, A.A.

1990-01-01

The Fokker-Planck package FPPAC had been converted to the Connection Machine 2 (CM2). For fine mesh cases the CM2 outperforms the Cray-2 when it comes to time-integrating the difference equations. For long Legendre expansions the CM2 is also faster at computing the Fokker-Planck coefficients. 3 refs

Solving (2 + 1)-dimensional sine-Poisson equation by a modified variable separated ordinary differential equation method

International Nuclear Information System (INIS)

Ka-Lin, Su; Yuan-Xi, Xie

2010-01-01

By introducing a more general auxiliary ordinary differential equation (ODE), a modified variable separated ordinary differential equation method is presented for solving the (2 + 1)-dimensional sine-Poisson equation. As a result, many explicit and exact solutions of the (2 + 1)-dimensional sine-Poisson equation are derived in a simple manner by this technique. (general)

Redox Titration of Ferricyanide to Ferrocyanide with Ascorbic Acid: Illustrating the Nernst Equation and Beer-Lambert Law

Science.gov (United States)

Huang, Tina H.; Salter, Gail; Kahn, Sarah L.; Gindt, Yvonne M.

2007-01-01

We have developed a simple, resilient experiment that illustrates the Nernst equation and Beer-Lambert law for our second-semester general chemistry students. In the experiment, the students monitor the reduction of ferricyanide ion, [Fe(CN)[subscript 6

Framework for reactive mass transport

DEFF Research Database (Denmark)

Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

2014-01-01

Reactive transport modeling is applicable for a range of porous materials. Here the modeling framework is focused on cement-based materials, where ion diffusion and migration are described by the Poisson-Nernst-Planck equation system. A two phase vapor/liquid flow model, with a sorption hysteresis...... description is coupled to the system. The mass transport is solved by using the finite element method where the chemical equilibrium is solved explicitly by an operator splitting method. The IPHREEQC library is used as chemical equilibrium solver. The equation system, solved by IPHREEQC, is explained...

The Poisson equation on Klein surfaces

Directory of Open Access Journals (Sweden)

Monica Rosiu

2016-04-01

Full Text Available We obtain a formula for the solution of the Poisson equation with Dirichlet boundary condition on a region of a Klein surface. This formula reveals the symmetric character of the solution.

Selective Contrast Adjustment by Poisson Equation

Directory of Open Access Journals (Sweden)

Ana-Belen Petro

2013-09-01

Full Text Available Poisson Image Editing is a new technique permitting to modify the gradient vector field of an image, and then to recover an image with a gradient approaching this modified gradient field. This amounts to solve a Poisson equation, an operation which can be efficiently performed by Fast Fourier Transform (FFT. This paper describes an algorithm applying this technique, with two different variants. The first variant enhances the contrast by increasing the gradient in the dark regions of the image. This method is well adapted to images with back light or strong shadows, and reveals details in the shadows. The second variant of the same Poisson technique enhances all small gradients in the image, thus also sometimes revealing details and texture.

Solving the Fluid Pressure Poisson Equation Using Multigrid-Evaluation and Improvements.

Science.gov (United States)

Dick, Christian; Rogowsky, Marcus; Westermann, Rudiger

2016-11-01

In many numerical simulations of fluids governed by the incompressible Navier-Stokes equations, the pressure Poisson equation needs to be solved to enforce mass conservation. Multigrid solvers show excellent convergence in simple scenarios, yet they can converge slowly in domains where physically separated regions are combined at coarser scales. Moreover, existing multigrid solvers are tailored to specific discretizations of the pressure Poisson equation, and they cannot easily be adapted to other discretizations. In this paper we analyze the convergence properties of existing multigrid solvers for the pressure Poisson equation in different simulation domains, and we show how to further improve the multigrid convergence rate by using a graph-based extension to determine the coarse grid hierarchy. The proposed multigrid solver is generic in that it can be applied to different kinds of discretizations of the pressure Poisson equation, by using solely the specification of the simulation domain and pre-assembled computational stencils. We analyze the proposed solver in combination with finite difference and finite volume discretizations of the pressure Poisson equation. Our evaluations show that, despite the common assumption, multigrid schemes can exploit their potential even in the most complicated simulation scenarios, yet this behavior is obtained at the price of higher memory consumption.

A high order solver for the unbounded Poisson equation

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

In mesh-free particle methods a high order solution to the unbounded Poisson equation is usually achieved by constructing regularised integration kernels for the Biot-Savart law. Here the singular, point particles are regularised using smoothed particles to obtain an accurate solution with an order...... of convergence consistent with the moments conserved by the applied smoothing function. In the hybrid particle-mesh method of Hockney and Eastwood (HE) the particles are interpolated onto a regular mesh where the unbounded Poisson equation is solved by a discrete non-cyclic convolution of the mesh values...... and the integration kernel. In this work we show an implementation of high order regularised integration kernels in the HE algorithm for the unbounded Poisson equation to formally achieve an arbitrary high order convergence. We further present a quantitative study of the convergence rate to give further insight...

Dynamics of a prey-predator system under Poisson white noise excitation

Science.gov (United States)

Pan, Shan-Shan; Zhu, Wei-Qiu

2014-10-01

The classical Lotka-Volterra (LV) model is a well-known mathematical model for prey-predator ecosystems. In the present paper, the pulse-type version of stochastic LV model, in which the effect of a random natural environment has been modeled as Poisson white noise, is investigated by using the stochastic averaging method. The averaged generalized Itô stochastic differential equation and Fokker-Planck-Kolmogorov (FPK) equation are derived for prey-predator ecosystem driven by Poisson white noise. Approximate stationary solution for the averaged generalized FPK equation is obtained by using the perturbation method. The effect of prey self-competition parameter ɛ2 s on ecosystem behavior is evaluated. The analytical result is confirmed by corresponding Monte Carlo (MC) simulation.

Fokker-Planck equation in the presence of a uniform magnetic field

International Nuclear Information System (INIS)

Dong, Chao; Zhang, Wenlu; Li, Ding

2016-01-01

The Fokker-Planck equation in the presence of a uniform magnetic field is derived which has the same form as the case of no magnetic field but with different Fokker-Planck coefficients. The coefficients are calculated explicitly within the binary collision model, which are free from infinite sums of Bessel functions. They can be used to investigate relaxation and transport phenomena conveniently. The kinetic equation is also manipulated into the Landau form from which it is straightforward to compare with previous results and prove the conservation laws.

Fokker-Planck equation in the presence of a uniform magnetic field

Energy Technology Data Exchange (ETDEWEB)

Dong, Chao, E-mail: chaodong@iphy.ac.cn [Center for Plasma Theory and Computation, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Department of Nuclear Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Zhang, Wenlu [Center for Plasma Theory and Computation, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Li, Ding, E-mail: dli@ustc.edu.cn [Center for Plasma Theory and Computation, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Department of Modern Physics, University of Science and Technology of China, Anhui Hefei 230026 (China)

2016-08-15

The Fokker-Planck equation in the presence of a uniform magnetic field is derived which has the same form as the case of no magnetic field but with different Fokker-Planck coefficients. The coefficients are calculated explicitly within the binary collision model, which are free from infinite sums of Bessel functions. They can be used to investigate relaxation and transport phenomena conveniently. The kinetic equation is also manipulated into the Landau form from which it is straightforward to compare with previous results and prove the conservation laws.

Maximum Path Information and Fokker Planck Equation

Science.gov (United States)

Li, Wei; Wang A., Q.; LeMehaute, A.

2008-04-01

We present a rigorous method to derive the nonlinear Fokker-Planck (FP) equation of anomalous diffusion directly from a generalization of the principle of least action of Maupertuis proposed by Wang [Chaos, Solitons & Fractals 23 (2005) 1253] for smooth or quasi-smooth irregular dynamics evolving in Markovian process. The FP equation obtained may take two different but equivalent forms. It was also found that the diffusion constant may depend on both q (the index of Tsallis entropy [J. Stat. Phys. 52 (1988) 479] and the time t.

Poisson equation for weak gravitational lensing

International Nuclear Information System (INIS)

Kling, Thomas P.; Campbell, Bryan

2008-01-01

Using the Newman and Penrose [E. T. Newman and R. Penrose, J. Math. Phys. (N.Y.) 3, 566 (1962).] spin-coefficient formalism, we examine the full Bianchi identities of general relativity in the context of gravitational lensing, where the matter and space-time curvature are projected into a lens plane perpendicular to the line of sight. From one component of the Bianchi identity, we provide a rigorous, new derivation of a Poisson equation for the projected matter density where the source term involves second derivatives of the observed weak gravitational lensing shear. We also show that the other components of the Bianchi identity reveal no new results. Numerical integration of the Poisson equation in test cases shows an accurate mass map can be constructed from the combination of a ground-based, wide-field image and a Hubble Space Telescope image of the same system

Application of Fokker-Planck equation in positron diffusion trapping model

International Nuclear Information System (INIS)

Bartosova, I.; Ballo, P.

2015-01-01

This paper is a theoretical prelude to future work involving positron diffusion in solids for the purpose of positron annihilation lifetime spectroscopy (PALS). PALS is a powerful tool used to study defects present in materials. However, the behavior of positrons in solids is a process hard to describe. Various models have been established to undertake this task. Our preliminary model is based on the Diffusion Trapping Model (DTM) described by partial differential Fokker-Planck equation and is solved via time discretization. Fokker-Planck equation describes the time evolution of the probability density function of velocity of a particle under the influence of various forces. (authors)

Kinetics of the electric double layer formation modelled by the finite difference method

Science.gov (United States)

Valent, Ivan

2017-11-01

Dynamics of the elctric double layer formation in 100 mM NaCl solution for sudden potentail steps of 10 and 20 mV was simulated using the Poisson-Nernst-Planck theory and VLUGR2 solver for partial differential equations. The used approach was verified by comparing the obtained steady-state solution with the available exact solution. The simulations allowed for detailed analysis of the relaxation processes of the individual ions and the electric potential. Some computational aspects of the problem were discussed.

Influence of the Chemical Interactions on the Removal Rate of Different Salts in Electrokinetic Desalination Processes

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

2011-01-01

Electrokinetic desalination techniques have been successfully applied for the prevention of salt-induced deterioration problems of masonry and other construction materials. A mathematical model for electrochemical desalination treatments is described, based on the Poisson-Nernst-Planck system...... of equations and accounting for the chemical interactions between the species in the pore solution and the solid matrix. Due to their high abundance in the natural environment, chlorides, nitrates and sulfates are considered the main ions responsible to the salt decay processes in buildings materials...

Generalization of the Nernst-Einstein equation for self-diffusion in high-defect-concentration solids

International Nuclear Information System (INIS)

McKee, R.A.

1981-01-01

It is shown that the Nernst-Einstein equation can be generalized for a high defect concentration solid to relate the mobility or conductivity to the self-diffusion coefficient. This relationship is derived assuming that the diffusing particles interact strongly and that the mobility is concentration-dependent. It is derived for interstitial disordered structures, but it is perfectly general to any mechanism of self diffusion as long as diffusion in a pure system is considered

Impurity effect in the quantum Nernst effect

International Nuclear Information System (INIS)

Shirasaki, Ryoen; Nakamura, Hiroaki; Hatano, Naomichi

2005-11-01

We theoretically study the Nernst effect and the Seebeck effect in a two-dimensional electron ga in a strong magnetic field and a temperature gradient under adiabatic condition. We recently predicted for a pure system in the quantum Hall regime that the Nernst coefficients strongly suppressed and the thermal conductance is quantized due to quantum ballistic transport. Taking account of impurities, we here compute the Nernst coefficient and the Seebeck coefficient when the chemical potential coincides with a Landau level. We adopt the self-consistent Born approximation and consider the linear transport equations of the thermal electric transport induced by the temperature gradient. The thermal conductance and the Nernst coefficient are slightly modified from the pure case and the Seebeck coefficient newly appears because of the impurity scattering of electrons in the bulk states. (author)

A local analytic approach for the fast solution of the Fokker-Planck equation

International Nuclear Information System (INIS)

Sajjadi, S.G.; Nicholas, D.J.

1987-11-01

In this report we describe a method of obtaining a closed form for the Focker-Planck equation rendering it amenable to solution in time-step with a complete hydrodynamic treatment of a plasma. We present a local expression for the heat flux, by solving the Focker-Planck equation for electrons in one space and two velocity dimensions in the presence of a self consistent electronic field. (author)

Transportation of ions through cement based materials

International Nuclear Information System (INIS)

Chatterji, S.

1994-01-01

Transportation of ions, both anions and cations, through cement based materials is one of the important processes in their durability and as such has been studied very extensively. It has been studied from the point of view of the reinforcement corrosion, alkali-silica reaction, sulfate attack on cement and concrete, as well as in the context of the use of the cement based materials in the disposal of nuclear waste. In this paper the fundamental equations of diffusion, i.e. Fick's two equations, Nernst and Nernst-Planck equations have been collected. Attention has been drawn to the fact that Fick's two equations are valid for non-ionic diffusants and that for ions the relevant equations are those of Nernst and Nernst-Planck. The basic measurement techniques have also been commented upon

Solution of Fokker–Planck equation by finite element and finite ...

Indian Academy of Sciences (India)

The response of a structural system to white noise excitation (delta-correlated) constitutes a Markov vector process whose transitional probability density function (TPDF) is governed by both the forward Fokker–Planck and backward Kolmogorov equations. Numerical solution of these equations by finite element and finite ...

Planck absolute entropy of a rotating BTZ black hole

Science.gov (United States)

Riaz, S. M. Jawwad

2018-04-01

In this paper, the Planck absolute entropy and the Bekenstein-Smarr formula of the rotating Banados-Teitelboim-Zanelli (BTZ) black hole are presented via a complex thermodynamical system contributed by its inner and outer horizons. The redefined entropy approaches zero as the temperature of the rotating BTZ black hole tends to absolute zero, satisfying the Nernst formulation of a black hole. Hence, it can be regarded as the Planck absolute entropy of the rotating BTZ black hole.

The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion

International Nuclear Information System (INIS)

Guo, Ran; Du, Jiulin

2015-01-01

We study the time behavior of the Fokker–Planck equation in Zwanzig’s rule (the backward-Ito’s rule) based on the Langevin equation of Brownian motion with an anomalous diffusion in a complex medium. The diffusion coefficient is a function in momentum space and follows a generalized fluctuation–dissipation relation. We obtain the precise time-dependent analytical solution of the Fokker–Planck equation and at long time the solution approaches to a stationary power-law distribution in nonextensive statistics. As a test, numerically we have demonstrated the accuracy and validity of the time-dependent solution. - Highlights: • The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion is found. • The anomalous diffusion satisfies a generalized fluctuation–dissipation relation. • At long time the time-dependent solution approaches to a power-law distribution in nonextensive statistics. • Numerically we have demonstrated the accuracy and validity of the time-dependent solution

The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion

Energy Technology Data Exchange (ETDEWEB)

Guo, Ran; Du, Jiulin, E-mail: jiulindu@aliyun.com

2015-08-15

We study the time behavior of the Fokker–Planck equation in Zwanzig’s rule (the backward-Ito’s rule) based on the Langevin equation of Brownian motion with an anomalous diffusion in a complex medium. The diffusion coefficient is a function in momentum space and follows a generalized fluctuation–dissipation relation. We obtain the precise time-dependent analytical solution of the Fokker–Planck equation and at long time the solution approaches to a stationary power-law distribution in nonextensive statistics. As a test, numerically we have demonstrated the accuracy and validity of the time-dependent solution. - Highlights: • The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion is found. • The anomalous diffusion satisfies a generalized fluctuation–dissipation relation. • At long time the time-dependent solution approaches to a power-law distribution in nonextensive statistics. • Numerically we have demonstrated the accuracy and validity of the time-dependent solution.

Unsteady analytical solutions to the Poisson–Nernst–Planck equations

International Nuclear Information System (INIS)

Schönke, Johannes

2012-01-01

It is shown that the Poisson–Nernst–Planck equations for a single ion species can be formulated as one equation in terms of the electric field. This previously not analyzed equation shows similarities to the vector Burgers equation and is identical with it in the one dimensional case. Several unsteady exact solutions for one and multidimensional cases are presented. Besides new mathematical insights which these first known unsteady solutions give, they can serve as test cases in computer simulations to analyze numerical algorithms and to verify code. (paper)

Nernst effect beyond the relaxation-time approximation

OpenAIRE

Pikulin, D. I.; Hou, Chang-Yu; Beenakker, C. W. J.

2011-01-01

Motivated by recent interest in the Nernst effect in cuprate superconductors, we calculate this magneto-thermo-electric effect for an arbitrary (anisotropic) quasiparticle dispersion relation and elastic scattering rate. The exact solution of the linearized Boltzmann equation is compared with the commonly used relaxation-time approximation. We find qualitative deficiencies of this approximation, to the extent that it can get the sign wrong of the Nernst coefficient. Ziman's improvement of the...

Green function of the double-fractional Fokker-Planck equation: Path integral and stochastic differential equations

Science.gov (United States)

Kleinert, H.; Zatloukal, V.

2013-11-01

The statistics of rare events, the so-called black-swan events, is governed by non-Gaussian distributions with heavy power-like tails. We calculate the Green functions of the associated Fokker-Planck equations and solve the related stochastic differential equations. We also discuss the subject in the framework of path integration.

THE WIGNER–FOKKER–PLANCK EQUATION: STATIONARY STATES AND LARGE TIME BEHAVIOR

KAUST Repository

ARNOLD, ANTON

2012-11-01

We consider the linear WignerFokkerPlanck equation subject to confining potentials which are smooth perturbations of the harmonic oscillator potential. For a certain class of perturbations we prove that the equation admits a unique stationary solution in a weighted Sobolev space. A key ingredient of the proof is a new result on the existence of spectral gaps for FokkerPlanck type operators in certain weighted L 2-spaces. In addition we show that the steady state corresponds to a positive density matrix operator with unit trace and that the solutions of the time-dependent problem converge towards the steady state with an exponential rate. © 2012 World Scientific Publishing Company.

Mixing enhancement of low-Reynolds electro-osmotic flows in microchannels with temperature-patterned walls.

Science.gov (United States)

Alizadeh, A; Zhang, L; Wang, M

2014-10-01

Mixing becomes challenging in microchannels because of the low Reynolds number. This study aims to present a mixing enhancement method for electro-osmotic flows in microchannels using vortices caused by temperature-patterned walls. Since the fluid is non-isothermal, the conventional form of Nernst-Planck equation is modified by adding a new migration term which is dependent on both temperature and internal electric potential gradient. This term results in the so-called thermo-electrochemical migration phenomenon. The coupled Navier-Stokes, Poisson, modified Nernst-Planck, energy and advection-diffusion equations are iteratively solved by multiple lattice Boltzmann methods to obtain the velocity, internal electric potential, ion distribution, temperature and species concentration fields, respectively. To enhance the mixing, three schemes of temperature-patterned walls have been considered with symmetrical or asymmetrical arrangements of blocks with surface charge and temperature. Modeling results show that the asymmetric arrangement scheme is the most efficient scheme and enhances the mixing of species by 39% when the Reynolds number is on the order of 10(-3). Current results may help improve the design of micro-mixers at low Reynolds number. Copyright © 2014 Elsevier Inc. All rights reserved.

The Fokker-Planck equation for ray dispersion in gyrotropic stratified media

NARCIS (Netherlands)

Golynski, S.M.

1984-01-01

The Hamilton equations of geometrical optics determine the rays of the relevant wave field in the short wavelength. We give a systematic derivation of the Fokker-Planck equation for the joint probability density of the position and unit direction vector of rays propagating in a gyrotropic stratified

Universal restrictions to the conversion of heat into work derived from the analysis of the Nernst theorem as a uniform limit

International Nuclear Information System (INIS)

Martin-Olalla, Jose Maria; Luna, Alfredo Rey de

2003-01-01

We revisit the relationship between the Nernst theorem and the Kelvin-Planck statement of the second law. We propose that the exchange of entropy uniformly vanishes as the temperature goes to zero. The analysis of this assumption shows that is equivalent to the fact that the compensation of a Carnot engine scales with the absorbed heat so that the Nernst theorem should be embedded in the statement of the second law

Generalized multivariate Fokker-Planck equations derived from kinetic transport theory and linear nonequilibrium thermodynamics

International Nuclear Information System (INIS)

Frank, T.D.

2002-01-01

We study many particle systems in the context of mean field forces, concentration-dependent diffusion coefficients, generalized equilibrium distributions, and quantum statistics. Using kinetic transport theory and linear nonequilibrium thermodynamics we derive for these systems a generalized multivariate Fokker-Planck equation. It is shown that this Fokker-Planck equation describes relaxation processes, has stationary maximum entropy distributions, can have multiple stationary solutions and stationary solutions that differ from Boltzmann distributions

Robust iterative observer for source localization for Poisson equation

KAUST Repository

Majeed, Muhammad Usman

2017-01-05

Source localization problem for Poisson equation with available noisy boundary data is well known to be highly sensitive to noise. The problem is ill posed and lacks to fulfill Hadamards stability criteria for well posedness. In this work, first a robust iterative observer is presented for boundary estimation problem for Laplace equation, and then this algorithm along with the available noisy boundary data from the Poisson problem is used to localize point sources inside a rectangular domain. The algorithm is inspired from Kalman filter design, however one of the space variables is used as time-like. Numerical implementation along with simulation results is detailed towards the end.

Robust iterative observer for source localization for Poisson equation

KAUST Repository

Majeed, Muhammad Usman; Laleg-Kirati, Taous-Meriem

2017-01-01

Source localization problem for Poisson equation with available noisy boundary data is well known to be highly sensitive to noise. The problem is ill posed and lacks to fulfill Hadamards stability criteria for well posedness. In this work, first a robust iterative observer is presented for boundary estimation problem for Laplace equation, and then this algorithm along with the available noisy boundary data from the Poisson problem is used to localize point sources inside a rectangular domain. The algorithm is inspired from Kalman filter design, however one of the space variables is used as time-like. Numerical implementation along with simulation results is detailed towards the end.

Physicochemical and numerical modeling of electrokinetics in inhomogenous matrices

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel

A physicochemical model has been proposed based on the Nernst-Planck-Poisson system. The model includes the transport of water through the porous media, the monitoring of the degree of saturation, the pH value and the porosity throughout the domain; and a comprehensive set of chemical and electrochemical reactions...... is mainly based on a finite elements method for the integration of the transient system of partial differential equations coupled with a Newton-Raphson method for computing chemical equilibrium. During the development of the proposed physicochemical and numerical model, different electrokinetic systems have...

Thermodynamics and kinetics of phase transformation in intercalation battery electrodes - phenomenological modeling

Energy Technology Data Exchange (ETDEWEB)

Lai Wei, E-mail: laiwei@msu.ed [Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824 (United States); Ciucci, Francesco [Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg, INF 368 D - 69120 Heidelberg (Germany)

2010-12-15

Thermodynamics and kinetics of phase transformation in intercalation battery electrodes are investigated by phenomenological models which include a mean-field lattice-gas thermodynamic model and a generalized Poisson-Nernst-Planck equation set based on linear irreversible thermodynamics. The application of modeling to a porous intercalation electrode leads to a hierarchical equivalent circuit with elements of explicit physical meanings. The equivalent circuit corresponding to the intercalation particle of planar, cylindrical and spherical symmetry is reduced to a diffusion equation with concentration dependent diffusivity. The numerical analysis of the diffusion equation suggests the front propagation behavior during phase transformation. The present treatment is also compared with the conventional moving boundary and phase field approaches.

Well-posedness and decay for the dissipative system modeling electro-hydrodynamics in negative Besov spaces

Science.gov (United States)

Zhao, Jihong; Liu, Qiao

2017-07-01

In Guo and Wang (2012) [10], Y. Guo and Y. Wang developed a general new energy method for proving the optimal time decay rates of the solutions to dissipative equations. In this paper, we generalize this method in the framework of homogeneous Besov spaces. Moreover, we apply this method to a model arising from electro-hydrodynamics, which is a strongly coupled system of the Navier-Stokes equations and the Poisson-Nernst-Planck equations through charge transport and external forcing terms. We show that some weighted negative Besov norms of solutions are preserved along time evolution, and obtain the optimal time decay rates of the higher-order spatial derivatives of solutions by the Fourier splitting approach and the interpolation techniques.

Chaotic universe dynamics using a Fokker-Planck equation

International Nuclear Information System (INIS)

Coule, D.H.; Olynyk, K.O.

1987-07-01

A Fokker-Planck equation that accounts for fluctuations in field and its conjugate momentum is solved numerically for the case of a λ phi 4 potential. Although the amount of inflation agrees closely with that expected classically, in certain cases (large initial fields or large dispersions),the ''slow rolling'' approximation appears invalid. In such cases inflation would stop prematurely before possibly restarting. 18 refs., 2 figs

Poisson's theorem and integrals of KdV equation

International Nuclear Information System (INIS)

Tasso, H.

1978-01-01

Using Poisson's theorem it is proved that if F = integral sub(-infinity)sup(+infinity) T(u,usub(x),...usub(n,t))dx is an invariant functional of KdV equation, then integral sub(-infinity)sup(+infinity) delta F/delta u dx integral sub(-infinity)sup(+infinity) delta T/delta u dx is also an invariant functional. In the case of a polynomial T, one finds in a simple way the known recursion ΔTr/Δu = Tsub(r-1). This note gives an example of the usefulness of Poisson's theorem. (author)

Poisson's equation in de Sitter space-time

Energy Technology Data Exchange (ETDEWEB)

Pessa, E [Rome Univ. (Italy). Ist. di Matematica

1980-11-01

Based on a suitable generalization of Poisson's equation for de Sitter space-time the form of gravitation's law in 'projective relativity' is examined; it is found that, in the interior case, a small difference with the customary Newtonian law arises. This difference, of a repulsive character, can be very important in cosmological problems.

One-Dimensional Fokker-Planck Equation with Quadratically Nonlinear Quasilocal Drift

Science.gov (United States)

Shapovalov, A. V.

2018-04-01

The Fokker-Planck equation in one-dimensional spacetime with quadratically nonlinear nonlocal drift in the quasilocal approximation is reduced with the help of scaling of the coordinates and time to a partial differential equation with a third derivative in the spatial variable. Determining equations for the symmetries of the reduced equation are derived and the Lie symmetries are found. A group invariant solution having the form of a traveling wave is found. Within the framework of Adomian's iterative method, the first iterations of an approximate solution of the Cauchy problem are obtained. Two illustrative examples of exact solutions are found.

Solving Fokker-Planck Equations on Cantor Sets Using Local Fractional Decomposition Method

Directory of Open Access Journals (Sweden)

Shao-Hong Yan

2014-01-01

Full Text Available The local fractional decomposition method is applied to approximate the solutions for Fokker-Planck equations on Cantor sets with local fractional derivative. The obtained results give the present method that is very effective and simple for solving the differential equations on Cantor set.

Hamiltonian field description of the one-dimensional Poisson-Vlasov equations

International Nuclear Information System (INIS)

Morrison, P.J.

1981-07-01

The one-dimensional Poisson-Vlasov equations are cast into Hamiltonian form. A Poisson Bracket in terms of the phase space density, as sole dynamical variable, is presented. This Poisson bracket is not of the usual form, but possesses the commutator properties of antisymmetry, bilinearity, and nonassociativity by virtue of the Jacobi requirement. Clebsch potentials are seen to yield a conventional (canonical) formulation. This formulation is discretized by expansion in terms of an arbitrary complete set of basis functions. In particular, a wave field representation is obtained

Geometrical Effects on Nonlinear Electrodiffusion in Cell Physiology

Science.gov (United States)

Cartailler, J.; Schuss, Z.; Holcman, D.

2017-12-01

We report here new electrical laws, derived from nonlinear electrodiffusion theory, about the effect of the local geometrical structure, such as curvature, on the electrical properties of a cell. We adopt the Poisson-Nernst-Planck equations for charge concentration and electric potential as a model of electrodiffusion. In the case at hand, the entire boundary is impermeable to ions and the electric field satisfies the compatibility condition of Poisson's equation. We construct an asymptotic approximation for certain singular limits to the steady-state solution in a ball with an attached cusp-shaped funnel on its surface. As the number of charge increases, they concentrate at the end of cusp-shaped funnel. These results can be used in the design of nanopipettes and help to understand the local voltage changes inside dendrites and axons with heterogeneous local geometry.

Stability of the trivial solution for linear stochastic differential equations with Poisson white noise

International Nuclear Information System (INIS)

Grigoriu, Mircea; Samorodnitsky, Gennady

2004-01-01

Two methods are considered for assessing the asymptotic stability of the trivial solution of linear stochastic differential equations driven by Poisson white noise, interpreted as the formal derivative of a compound Poisson process. The first method attempts to extend a result for diffusion processes satisfying linear stochastic differential equations to the case of linear equations with Poisson white noise. The developments for the method are based on Ito's formula for semimartingales and Lyapunov exponents. The second method is based on a geometric ergodic theorem for Markov chains providing a criterion for the asymptotic stability of the solution of linear stochastic differential equations with Poisson white noise. Two examples are presented to illustrate the use and evaluate the potential of the two methods. The examples demonstrate limitations of the first method and the generality of the second method

Structural interactions in ionic liquids linked to higher-order Poisson-Boltzmann equations

Science.gov (United States)

Blossey, R.; Maggs, A. C.; Podgornik, R.

2017-06-01

We present a derivation of generalized Poisson-Boltzmann equations starting from classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by Bazant et al. [Phys. Rev. Lett. 106, 046102 (2011)], 10.1103/PhysRevLett.106.046102, whereby the structuring near the surface is determined by bulk coefficients.

Space distribution and energy straggling of charged particles via Fokker-Planck equation

International Nuclear Information System (INIS)

Manservisi, S.; Molinari, V.; Nespoli, A.

1996-01-01

The Fokker-Planck equation describing a beam of charged particles entering a homogeneous medium is solved here for a stationary case. Interactions are taken into account through Coulomb cross-section. Starting from the charged-particle distribution as a function of velocity and penetration depth, some important kinetic quantities are calculated, like mean velocity, range and the loss of energy per unit space. In such quantities the energy straggling is taken into account. This phenomenon is not considered in the continuous slowing-down approximation that is commonly used to obtain the range and the stopping power. Finally the well-know Bohr of Bethe formula is found as a first-order approximation of the Fokker-Planck equation

The Integral Equation Method and the Neumann Problem for the Poisson Equation on NTA Domains

Czech Academy of Sciences Publication Activity Database

Medková, Dagmar

2009-01-01

Roč. 63, č. 21 (2009), s. 227-247 ISSN 0378-620X Institutional research plan: CEZ:AV0Z10190503 Keywords : Poisson equation * Neumann problem * integral equation method Subject RIV: BA - General Mathematics Impact factor: 0.477, year: 2009

Solution of the Fokker-Planck equation for axially-channeled relativistic electrons

International Nuclear Information System (INIS)

Muralev, V.A.; Telegin, V.I.

1981-01-01

A method of the two dimensional kinetic equation of the Fokker-Planck type for axially-channeled electrons is proposed. This equation has been obtained recently by Beloshitsky and Kumakhov to describe the diffusion of channeling negative particles over the transverse energy and angular momentum. The results of computation of the dechanneling function of 1 GeV electrons in tungsten are presented. (author)

Fokker-Planck equation resolution for N variables. Application examples; Aplicaciones del programa CHAPKOL para la resolucion de ecuaciones Fokker-Planck en N variables

Energy Technology Data Exchange (ETDEWEB)

Munoz, A; Garcia-Olivares, A

1993-07-01

A set of problems which are reducible to Fokker-Planck equations are presented. Those problems have been solved by using the CHAPKOL library. This library of programs solves stochastic Fokker-Plank equations in one or several dimensions by using the Chapman- Kolmogorov integral. This method calculates the probability distribution at a time t + dt from a distribution given at time t through a convolution integral in which the integration is the product of the distribution function at time t and the Green function of the Fokker-Planck equation. The method have some numerical advantages when compared with finite differences algorithms. The accuracy of the method is analysed in several specific cases. (Author) 9 refs.

Generalized master equations for non-Poisson dynamics on networks.

Science.gov (United States)

Hoffmann, Till; Porter, Mason A; Lambiotte, Renaud

2012-10-01

The traditional way of studying temporal networks is to aggregate the dynamics of the edges to create a static weighted network. This implicitly assumes that the edges are governed by Poisson processes, which is not typically the case in empirical temporal networks. Accordingly, we examine the effects of non-Poisson inter-event statistics on the dynamics of edges, and we apply the concept of a generalized master equation to the study of continuous-time random walks on networks. We show that this equation reduces to the standard rate equations when the underlying process is Poissonian and that its stationary solution is determined by an effective transition matrix whose leading eigenvector is easy to calculate. We conduct numerical simulations and also derive analytical results for the stationary solution under the assumption that all edges have the same waiting-time distribution. We discuss the implications of our work for dynamical processes on temporal networks and for the construction of network diagnostics that take into account their nontrivial stochastic nature.

Kappa and other nonequilibrium distributions from the Fokker-Planck equation and the relationship to Tsallis entropy

Science.gov (United States)

Shizgal, Bernie D.

2018-05-01

This paper considers two nonequilibrium model systems described by linear Fokker-Planck equations for the time-dependent velocity distribution functions that yield steady state Kappa distributions for specific system parameters. The first system describes the time evolution of a charged test particle in a constant temperature heat bath of a second charged particle. The time dependence of the distribution function of the test particle is given by a Fokker-Planck equation with drift and diffusion coefficients for Coulomb collisions as well as a diffusion coefficient for wave-particle interactions. A second system involves the Fokker-Planck equation for electrons dilutely dispersed in a constant temperature heat bath of atoms or ions and subject to an external time-independent uniform electric field. The momentum transfer cross section for collisions between the two components is assumed to be a power law in reduced speed. The time-dependent Fokker-Planck equations for both model systems are solved with a numerical finite difference method and the approach to equilibrium is rationalized with the Kullback-Leibler relative entropy. For particular choices of the system parameters for both models, the steady distribution is found to be a Kappa distribution. Kappa distributions were introduced as an empirical fitting function that well describe the nonequilibrium features of the distribution functions of electrons and ions in space science as measured by satellite instruments. The calculation of the Kappa distribution from the Fokker-Planck equations provides a direct physically based dynamical approach in contrast to the nonextensive entropy formalism by Tsallis [J. Stat. Phys. 53, 479 (1988), 10.1007/BF01016429].

Fermi-Dirac-Fokker-Planck equation : well-posedness & long-time asymptotics

OpenAIRE

Carrillo , José A.; Laurençot , Philippe; Rosado , Jesús

2009-01-01

International audience; A Fokker-Planck type equation for interacting particles with exclusion principle is analysed. The nonlinear drift gives rise to mathematical difficulties in controlling moments of the distribution function. Assuming enough initial moments are finite, we can show the global existence of weak solutions for this problem. The natural associated entropy of the equation is the main tool to derive uniform in time a priori estimates for the kinetic energy and entropy. As a con...

High-Order Finite-Difference Solution of the Poisson Equation Involving Complex Geometries in Embedded Meshes

Science.gov (United States)

Marques, Alexandre; Nave, Jean-Christophe; Rosales, Ruben

2011-11-01

The Poisson equation is of central importance in the description of fluid flows and other physical phenomena. In prior work, Marques, Nave, and Rosales introduced the Correction Function Method (CFM) to obtain fourth-order accurate solutions for the constant coefficient Poisson problem with prescribed jump conditions for the solution and its normal derivative across arbitrary interfaces. Here we combine this method with the ideas introduced by Mayo to solve other Poisson problems involving complex geometries. In summary, we are able to rewrite the problem as a boundary integral equation in terms of a potential distribution over the boundary or interface. The solution of this integral equation is discontinuous across the boundary or interface. Hence, after this integral equation is solved using standard techniques, the potential distribution can be used to determine the jump discontinuities. We are then able to use the CFM to solve the resulting Poisson equation with jump discontinuities. The outcome is a fourth-order accurate scheme to solve general Poisson problems which, over arbitrary geometries, has a cost that is approximately twice that of a fast Poisson solver using FFT on a rectangular geometry of the same size. Details of the method and applications will be presented.

Poisson equation in the Kohn-Sham Coulomb problem

OpenAIRE

Manby, F. R.; Knowles, Peter James

2001-01-01

We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.

Scalable Nernst thermoelectric power using a coiled galfenol wire

Science.gov (United States)

Yang, Zihao; Codecido, Emilio A.; Marquez, Jason; Zheng, Yuanhua; Heremans, Joseph P.; Myers, Roberto C.

2017-09-01

The Nernst thermopower usually is considered far too weak in most metals for waste heat recovery. However, its transverse orientation gives it an advantage over the Seebeck effect on non-flat surfaces. Here, we experimentally demonstrate the scalable generation of a Nernst voltage in an air-cooled metal wire coiled around a hot cylinder. In this geometry, a radial temperature gradient generates an azimuthal electric field in the coil. A Galfenol (Fe0.85Ga0.15) wire is wrapped around a cartridge heater, and the voltage drop across the wire is measured as a function of axial magnetic field. As expected, the Nernst voltage scales linearly with the length of the wire. Based on heat conduction and fluid dynamic equations, finite-element method is used to calculate the temperature gradient across the Galfenol wire and determine the Nernst coefficient. A giant Nernst coefficient of -2.6 μV/KT at room temperature is estimated, in agreement with measurements on bulk Galfenol. We expect that the giant Nernst effect in Galfenol arises from its magnetostriction, presumably through enhanced magnon-phonon coupling. Our results demonstrate the feasibility of a transverse thermoelectric generator capable of scalable output power from non-flat heat sources.

Scalable Nernst thermoelectric power using a coiled galfenol wire

Directory of Open Access Journals (Sweden)

Zihao Yang

2017-09-01

Full Text Available The Nernst thermopower usually is considered far too weak in most metals for waste heat recovery. However, its transverse orientation gives it an advantage over the Seebeck effect on non-flat surfaces. Here, we experimentally demonstrate the scalable generation of a Nernst voltage in an air-cooled metal wire coiled around a hot cylinder. In this geometry, a radial temperature gradient generates an azimuthal electric field in the coil. A Galfenol (Fe0.85Ga0.15 wire is wrapped around a cartridge heater, and the voltage drop across the wire is measured as a function of axial magnetic field. As expected, the Nernst voltage scales linearly with the length of the wire. Based on heat conduction and fluid dynamic equations, finite-element method is used to calculate the temperature gradient across the Galfenol wire and determine the Nernst coefficient. A giant Nernst coefficient of -2.6 μV/KT at room temperature is estimated, in agreement with measurements on bulk Galfenol. We expect that the giant Nernst effect in Galfenol arises from its magnetostriction, presumably through enhanced magnon-phonon coupling. Our results demonstrate the feasibility of a transverse thermoelectric generator capable of scalable output power from non-flat heat sources.

Single particle dynamics of many-body systems described by Vlasov-Fokker-Planck equations

International Nuclear Information System (INIS)

Frank, T.D.

2003-01-01

Using Langevin equations we describe the random walk of single particles that belong to particle systems satisfying Vlasov-Fokker-Planck equations. In doing so, we show that Haissinski distributions of bunched particles in electron storage rings can be derived from a particle dynamics model

Low-voltage electroosmotic pumping using polyethylene terephthalate track-etched membrane

Energy Technology Data Exchange (ETDEWEB)

Wang Ceming; Wang Lin [State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Xue Jianming, E-mail: jmxue@pku.edu.cn [State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

2012-09-01

We present experimental investigations of electroosmotic (EO) pumping using polyethylene terephthalate (PET) track-etched membrane at a low applied voltage. An EO pump based on PET track-etched membrane has been designed and fabricated. Pumping performance of the device is experimentally studied in terms of flow rate as a function of applied voltage and KCl aqueous concentration. The PET track-etched membrane EO pump can generate flow rates on the order of 10 {mu}l min{sup -1} cm{sup -2} at several applied volts. The measured flow rate tends to decrease with increasing KCl aqueous concentration. In addition, we study the EO flow in cylindrical nanopore with use of a continuum model, composed of Nernst Planck equations, Poisson equation and Navier Stokes equations.

A Numerical Comparison of Ionic Multi-Species Diffusion with and without Sorption Hysteresis for Cement-Based Materials

DEFF Research Database (Denmark)

Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

2015-01-01

. The model is an extended version of the Poisson–Nernst–Planck (PNP) system of equations. The PNP extension includes a two-phase vapor and liquid model coupled by a sorption hysteresis function and a chemical equilibrium term. The strong and weak solutions for the equation system are shown, and a finite...

Comparison of immittance spectroscopy analyses of ultra-pure and “pure” water in the lower frequency regime

International Nuclear Information System (INIS)

Macdonald, J. Ross

2014-01-01

Two different analyses of impedance data obtained from ultra-pure water allowed to equilibrate with the atmosphere have recently appeared. They both thus show much smaller low-frequency resistances than does ultra-pure water. Different fitting models were used in these analyses and led to appreciably different parameter estimates from their data fits. Their two “pure” water experimental data sets are here analyzed with a Poisson-Nernst-Planck model that incorporates the possibility of dissociation of a neutral species to positive and negative charges of arbitrary mobilities, anomalous diffusion in the interface region, and reaction of mobile ions at the electrodes. Complex-nonlinear-least-squares fitting of these data sets with either charges of a single sign mobile or with those of both signs mobile showed that the one-mobile choice was far superior to the two-mobile one. These results were compared both with newly calculated theoretical ultra-pure water immittance ones and with the results obtained in the earlier two papers, where different Poisson-Nernst-Planck-related fitting models were employed. Both involved the restrictive assumptions of full dissociation and two-mobile behavior with equal mobilities of the positive and negative charges. The dominant mobile charge species present in the equilibrated “pure” water data sets (protons for the ultra-pure water), involved mobile impurity ions, possibly oxygen ones. The Poisson-Nernst-Planck model used here is simpler than the other models, and it led to better fits of the data sets and to more physically significant parameter estimates than did the earlier fits

Nanopore density effect of polyacrylamide gel plug on electrokinetic ion enrichment in a micro-nanofluidic chip

Science.gov (United States)

Wang, Jun-yao; Xu, Zheng; Li, Yong-kui; Liu, Chong; Liu, Jun-shan; Chen, Li; Du, Li-qun; Wang, Li-ding

2013-07-01

In this paper, the nanopore density effect on ion enrichment is quantitatively described with the ratio between electrophoresis flux and electroosmotic flow flux based on the Poisson-Nernst-Planck equations. A polyacrylamide gel plug is integrated into a microchannel to form a micro-nanofluidic chip. With the chip, electrokinetic ion enrichment is relatively stable and enrichment ratio of fluorescein isothiocyanate can increase to 600-fold within 120 s at the electric voltage of 300 V. Both theoretical research and experiments show that enrichment ratio can be improved through increasing nanopore density. The result will be beneficial to the design of micro-nanofluidic chips.

A System of Poisson Equations for a Nonconstant Varadhan Functional on a Finite State Space

International Nuclear Information System (INIS)

Cavazos-Cadena, Rolando; Hernandez-Hernandez, Daniel

2006-01-01

Given a discrete-time Markov chain with finite state space and a stationary transition matrix, a system of 'local' Poisson equations characterizing the (exponential) Varadhan's functional J(.) is given. The main results, which are derived for an arbitrary transition structure so that J(.) may be nonconstant, are as follows: (i) Any solution to the local Poisson equations immediately renders Varadhan's functional, and (ii) a solution of the system always exist. The proof of this latter result is constructive and suggests a method to solve the local Poisson equations

hp-FEM electromechanical transduction model of ionic polymer metal composites

Czech Academy of Sciences Publication Activity Database

Pugal, D.; Šolín, Pavel; Kim, K.; Aabloo, A.

2014-01-01

Roč. 260, April (2014), s. 135-148 ISSN 0377-0427 R&D Projects: GA ČR(CZ) GAP102/11/0498 Institutional support: RVO:61388998 Keywords : hp-FEM * Nernst-Planck * Poisson Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.266, year: 2014

An Adjoint-based Numerical Method for a class of nonlinear Fokker-Planck Equations

KAUST Repository

Festa, Adriano; Gomes, Diogo A.; Machado Velho, Roberto

2017-01-01

Here, we introduce a numerical approach for a class of Fokker-Planck (FP) equations. These equations are the adjoint of the linearization of Hamilton-Jacobi (HJ) equations. Using this structure, we show how to transfer the properties of schemes for HJ equations to the FP equations. Hence, we get numerical schemes with desirable features such as positivity and mass-preservation. We illustrate this approach in examples that include mean-field games and a crowd motion model.

An Adjoint-based Numerical Method for a class of nonlinear Fokker-Planck Equations

KAUST Repository

Festa, Adriano

2017-03-22

Here, we introduce a numerical approach for a class of Fokker-Planck (FP) equations. These equations are the adjoint of the linearization of Hamilton-Jacobi (HJ) equations. Using this structure, we show how to transfer the properties of schemes for HJ equations to the FP equations. Hence, we get numerical schemes with desirable features such as positivity and mass-preservation. We illustrate this approach in examples that include mean-field games and a crowd motion model.

Linear analysis of the momentum cooling Fokker-Planck equation

International Nuclear Information System (INIS)

Rosenzweig, J.B.

1989-01-01

In order to optimize the extraction scheme used to take antiprotons out of the accumulator, it is necessary to understand the basic processes involved. At present, six antiproton bunches per Tevatron store are removed sequentially by RF unstacking from the accumulator. The phase space dynamics of this process, with its accompanying phase displacement deceleration and phase space dilution of portions of the stack, can be modelled by numerical solution of the longitudinal equations of motion for a large number of particles. We have employed the tracking code ESME for this purpose. In between RF extractions, however, the stochastic cooling system is turned on for a short time, and we must take into account the effect of momentum stochastic cooling on the antiproton energy spectrum. This process is described by the Fokker-Planck equation, which models the evolution of the antiproton stack energy distribution by accounting for the cooling through an applied coherent drag force and the competing heating of the stack due to diffusion, which can arise from intra-beam scattering, amplifier noise and coherent (Schottky) effects. In this note we examine the aspects of the Fokker-Planck in the regime where the nonlinear terms due to Schottky effects are small. This discussion ultimately leads to solution of the equation in terms of an orthonormal set of functions which are closely related to the quantum simple-harmonic oscillator wave-functions. 5 refs

Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

Energy Technology Data Exchange (ETDEWEB)

Yang, Pei-Kun, E-mail: peikun@isu.edu.tw

2016-06-15

Highlights: • We modify the Poisson equation. • The dielectric polarization was calculated from the modified Poisson equation. • The solvation free energies of the solutes were calculated from the dielectric polarization. • The calculated solvation free energies were similar to those obtained from MD simulations. - Abstract: The dielectric polarization P is important for calculating the stability of protein conformation and the binding affinity of protein–protein/ligand interactions and for exploring the nonthermal effect of an external electric field on biomolecules. P was decomposed into the product of the electric dipole moment per molecule p; bulk solvent density N{sub bulk}; and relative solvent molecular density g. For a molecular solute, 4πr{sup 2}p(r) oscillates with the distance r to the solute, and g(r) has a large peak in the near-solute region, as observed in molecular dynamics (MD) simulations. Herein, the Poisson equation was modified for computing p based on the modified Gauss’s law of Maxwell’s equations, and the potential of the mean force was used for computing g. For one or two charged atoms in a water cluster, the solvation free energies of the solutes obtained by these equations were similar to those obtained from MD simulations.

On the Role of Built-in Electric Fields on the Ignition of Oxide Coated NanoAluminum: Ion Mobility versus Fickian Diffusion

Science.gov (United States)

2010-01-01

on Al ion diffu- sion can be computed using the Nernst –Planck equation . The Nernst –Plank equation is given in Eq. 4,22 J = − D dC dx − zFDC RT d dx...The use of the bulk diffusion equation is reason- able since during the time scales considered the movement of only the atoms initially on the surface

A high order solver for the unbounded Poisson equation

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

2012-01-01

This work improves upon Hockney and Eastwood's Fourier-based algorithm for the unbounded Poisson equation to formally achieve arbitrary high order of convergence without any additional computational cost. We assess the methodology on the kinematic relations between the velocity and vorticity fields....

Fermi-Dirac-Fokker-Planck equation: well-posedness and long-time asymptotics

OpenAIRE

Carrillo, José A.; Laurençot, Philippe; Rosado, Jesús

2008-01-01

A Fokker-Planck type equation for interacting particles with exclusion principle is analysed. The nonlinear drift gives rise to mathematical difficulties in controlling moments of the distribution function. Assuming enough initial moments are finite, we can show the global existence of weak solutions for this problem. The natural associated entropy of the equation is the main tool to derive uniform in time a priori estimates for the kinetic energy and entropy. As a consequence, long-time asym...

Time dependent solutions of the Fokker-Planck equation for fast fusion ions

International Nuclear Information System (INIS)

Gnavi, G.; Gratton, F.T.; Heyn, M.

1990-01-01

Approximate time dependent solutions for the Fokker-Planck equation for fast fusion ions from an isotropic, monoenergetic source are presented, for the problem of D - T - He 3 reactions. The equations include the effect of diffusion, which is particularly noticeable in the distribution of particles of lower energy and in the formation of a tail of particles with energy higher than that of the source. (Author)

Coefficient Inverse Problem for Poisson's Equation in a Cylinder

NARCIS (Netherlands)

Solov'ev, V. V.

2011-01-01

The inverse problem of determining the coefficient on the right-hand side of Poisson's equation in a cylindrical domain is considered. The Dirichlet boundary value problem is studied. Two types of additional information (overdetermination) can be specified: (i) the trace of the solution to the

The Arrow of Time in the Collapse of Collisionless Self-gravitating Systems: Non-validity of the Vlasov-Poisson Equation during Violent Relaxation

Science.gov (United States)

Beraldo e Silva, Leandro; de Siqueira Pedra, Walter; Sodré, Laerte; Perico, Eder L. D.; Lima, Marcos

2017-09-01

The collapse of a collisionless self-gravitating system, with the fast achievement of a quasi-stationary state, is driven by violent relaxation, with a typical particle interacting with the time-changing collective potential. It is traditionally assumed that this evolution is governed by the Vlasov-Poisson equation, in which case entropy must be conserved. We run N-body simulations of isolated self-gravitating systems, using three simulation codes, NBODY-6 (direct summation without softening), NBODY-2 (direct summation with softening), and GADGET-2 (tree code with softening), for different numbers of particles and initial conditions. At each snapshot, we estimate the Shannon entropy of the distribution function with three different techniques: Kernel, Nearest Neighbor, and EnBiD. For all simulation codes and estimators, the entropy evolution converges to the same limit as N increases. During violent relaxation, the entropy has a fast increase followed by damping oscillations, indicating that violent relaxation must be described by a kinetic equation other than the Vlasov-Poisson equation, even for N as large as that of astronomical structures. This indicates that violent relaxation cannot be described by a time-reversible equation, shedding some light on the so-called “fundamental paradox of stellar dynamics.” The long-term evolution is well-described by the orbit-averaged Fokker-Planck model, with Coulomb logarithm values in the expected range 10{--}12. By means of NBODY-2, we also study the dependence of the two-body relaxation timescale on the softening length. The approach presented in the current work can potentially provide a general method for testing any kinetic equation intended to describe the macroscopic evolution of N-body systems.

Nonlinear stationary solutions of the Wigner and Wigner-Poisson equations

OpenAIRE

Haas, F.; Shukla, P. K.

2008-01-01

Exact nonlinear stationary solutions of the one-dimensional Wigner and Wigner-Poisson equations in the terms of the Wigner functions that depend not only on the energy but also on position are presented. In this way, the Bernstein-Greene-Kruskal modes of the classical plasma are adapted for the quantum formalism in the phase space. The solutions are constructed for the case of a quartic oscillator potential, as well as for the self-consistent Wigner-Poisson case. Conditions for well-behaved p...

Poisson structure of the equations of ideal multispecies fluid electrodynamics

International Nuclear Information System (INIS)

Spencer, R.G.

1984-01-01

The equations of the two- (or multi-) fluid model of plasma physics are recast in Hamiltonian form, following general methods of symplectic geometry. The dynamical variables are the fields of physical interest, but are noncanonical, so that the Poisson bracket in the theory is not the standard one. However, it is a skew-symmetric bilinear form which, from the method of derivation, automatically satisfies the Jacobi identity; therefore, this noncanonical structure has all the essential properties of a canonical Poisson bracket

Equal-Time and Equal-Space Poisson Brackets of the N -Component Coupled NLS Equation

International Nuclear Information System (INIS)

Zhou Ru-Guang; Li Pei-Yao; Gao Yuan

2017-01-01

Two Poisson brackets for the N-component coupled nonlinear Schrödinger (NLS) equation are derived by using the variantional principle. The first one is called the equal-time Poisson bracket which does not depend on time but only on the space variable. Actually it is just the usual one describing the time evolution of system in the traditional theory of integrable Hamiltonian systems. The second one is equal-space and new. It is shown that the spatial part of Lax pair with respect to the equal-time Poisson bracket and temporal part of Lax pair with respect to the equal-space Poisson bracket share the same r-matrix formulation. These properties are similar to that of the NLS equation. (paper)

Cellular solutions for the Poisson equation in extended systems

International Nuclear Information System (INIS)

Zhang, X.; Butler, W.H.; MacLaren, J.M.; van Ek, J.

1994-01-01

The Poisson equation for the electrostatic potential in a solid is solved using three different cellular techniques. The relative merits of these different approaches are discussed for two test charge densities for which an analytic solution to the Poisson equation is known. The first approach uses full-cell multiple-scattering theory and results in the famililar structure constant and multipole moment expansion. This solution is shown to be valid everywhere inside the cell, although for points outside the muffin-tin sphere but inside the cell the sums must be performed in the correct order to yield meaningful results. A modification of the multiple-scattering-theory approach yields a second method, a Green-function cellular method, which only requires the solution of a nearest-neighbor linear system of equations. A third approach, a related variational cellular method, is also derived. The variational cellular approach is shown to be the most accurate and reliable, and to have the best convergence in angular momentum of the three methods. Coulomb energies accurate to within 10 -6 hartree are easily achieved with the variational cellular approach, demonstrating the practicality of the approach in electronic structure calculations

Rapid Assemblers for Voxel-Based VLSI Robotics

Science.gov (United States)

2014-02-12

flux vector given by the Nernst -Planck equation ( equation ), where the partial derivative of the concentration of ions with respect to time plus the...species i given by the Nernst -Einstein equation . The boundary conditions are that the diffusive and convective contribu- tions to the flux are zero at...dependent partial differential equations . SIAM Journal of Numerical Analysis, 32(3):797-823, 1995. Task 2: cm-scale voxels for prototypes Task

A purely Lagrangian method for the numerical integration of Fokker-Planck equations

International Nuclear Information System (INIS)

Combis, P.; Fronteau, J.

1986-01-01

A new numerical approach to Fokker-Planck equations is presented, in which the integration grid moves according to the solution of a differential system. The method is purely Lagrangian, the mean effect of the diffusion being inserted into the differential system itself

High energy ion range and deposited energy calculation using the Boltzmann-Fokker-Planck splitting of the Boltzmann transport equation

International Nuclear Information System (INIS)

Mozolevski, I.E.

2001-01-01

We consider the splitting of the straight-ahead Boltzmann transport equation in the Boltzmann-Fokker-Planck equation, decomposing the differential cross-section into a singular part, corresponding to small energy transfer events, and in a regular one, which corresponds to large energy transfer. The convergence of implantation profile, nuclear and electronic energy depositions, calculated from the Boltzmann-Fokker-Planck equation, to the respective exact distributions, calculated from Monte-Carlo method, was exanimate in a large-energy interval for various values of splitting parameter and for different ion-target mass relations. It is shown that for the universal potential there exists an optimal value of splitting parameter, for which range and deposited energy distributions, calculated from the Boltzmann-Fokker-Planck equation, accurately approximate the exact distributions and which minimizes the computational expenses

Modeling electrokinetics in ionic liquids: General

Energy Technology Data Exchange (ETDEWEB)

Wang, Chao [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA; Bao, Jie [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA USA; Pan, Wenxiao [Department of Mechanical Engineering, University of Wisconsin-Madison, Madison WI USA; Sun, Xin [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA

2017-04-07

Using direct numerical simulations we provide a thorough study on the electrokinetics of ionic liquids. In particular, the modfied Poisson-Nernst-Planck (MPNP) equations are solved to capture the crowding and overscreening effects that are the characteristics of an ionic liquid. For modeling electrokinetic flows in an ionic liquid, the MPNP equations are coupled with the Navier-Stokes equations to study the coupling of ion transport, hydrodynamics, and electrostatic forces. Specifically, we consider the ion transport between two parallel plates, charging dynamics in a 2D straight-walled pore, electro-osmotic ow in a nano-channel, electroconvective instability on a plane ion-selective surface, and electroconvective ow on a curved ion-selective surface. We discuss how the crowding and overscreening effects and their interplay affect the electrokinetic behaviors of ionic liquids in these application problems.

Cusping, transport and variance of solutions to generalized Fokker-Planck equations

Science.gov (United States)

Carnaffan, Sean; Kawai, Reiichiro

2017-06-01

We study properties of solutions to generalized Fokker-Planck equations through the lens of the probability density functions of anomalous diffusion processes. In particular, we examine solutions in terms of their cusping, travelling wave behaviours, and variance, within the framework of stochastic representations of generalized Fokker-Planck equations. We give our analysis in the cases of anomalous diffusion driven by the inverses of the stable, tempered stable and gamma subordinators, demonstrating the impact of changing the distribution of waiting times in the underlying anomalous diffusion model. We also analyse the cases where the underlying anomalous diffusion contains a Lévy jump component in the parent process, and when a diffusion process is time changed by an uninverted Lévy subordinator. On the whole, we present a combination of four criteria which serve as a theoretical basis for model selection, statistical inference and predictions for physical experiments on anomalously diffusing systems. We discuss possible applications in physical experiments, including, with reference to specific examples, the potential for model misclassification and how combinations of our four criteria may be used to overcome this issue.

Nonlinear stationary solutions of the Wigner and Wigner-Poisson equations

International Nuclear Information System (INIS)

Haas, F.; Shukla, P. K.

2008-01-01

Exact nonlinear stationary solutions of the one-dimensional Wigner and Wigner-Poisson equations in the terms of the Wigner functions that depend not only on the energy but also on position are presented. In this way, the Bernstein-Greene-Kruskal modes of the classical plasma are adapted for the quantum formalism in the phase space. The solutions are constructed for the case of a quartic oscillator potential, as well as for the self-consistent Wigner-Poisson case. Conditions for well-behaved physically meaningful equilibrium Wigner functions are discussed.

Appearance of eigen modes for the linearized Vlasov-Poisson equation

International Nuclear Information System (INIS)

Degond, P.

1983-01-01

In order to determine the asymptotic behaviour, when the time goes to infinity, of the solution of the linearized Vlasov-Poisson equation, we use eigen modes, associated to continuous linear functionals on a Banach space of analytic functions [fr

Integral solution for the spherically symmetric Fokker-Planck equation

International Nuclear Information System (INIS)

Donoso, J.M.; Soler, M.

1993-01-01

We propose an integral method to deal with the spherically symmetric non-linear Fokker-Planck equation appearing in plasma physics. A probability transition expression is obtained, which takes into account the proper domain for the radial velocity component. The analytical and computational results are new, and the time evolution is completely satisfactory. The main achievement of the method is conservation of both the initial norm and energy for unlimited times, which has not been attained in the differential approach to the problem. (orig.)

A modified Poisson-Boltzmann equation applied to protein adsorption.

Science.gov (United States)

Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

2018-01-05

Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

The Poisson equation at second order in relativistic cosmology

International Nuclear Information System (INIS)

Hidalgo, J.C.; Christopherson, Adam J.; Malik, Karim A.

2013-01-01

We calculate the relativistic constraint equation which relates the curvature perturbation to the matter density contrast at second order in cosmological perturbation theory. This relativistic ''second order Poisson equation'' is presented in a gauge where the hydrodynamical inhomogeneities coincide with their Newtonian counterparts exactly for a perfect fluid with constant equation of state. We use this constraint to introduce primordial non-Gaussianity in the density contrast in the framework of General Relativity. We then derive expressions that can be used as the initial conditions of N-body codes for structure formation which probe the observable signature of primordial non-Gaussianity in the statistics of the evolved matter density field

Extrinsic spin Nernst effect from first principles.

Science.gov (United States)

Tauber, Katarina; Gradhand, Martin; Fedorov, Dmitry V; Mertig, Ingrid

2012-07-13

We present an ab initio description of the thermal transport phenomenon called the spin Nernst effect. It refers to generation of a spin accumulation or a pure spin current transverse to an applied temperature gradient. This is similar to the intensively studied spin Hall effect described by intrinsic and extrinsic mechanisms due to an applied electric field. Analogously, several contributions are present for the spin Nernst effect. Here we investigate the extrinsic skew scattering mechanism which is dominant in the limit of dilute alloys. Our calculations are based on a fully relativistic Korringa-Kohn-Rostoker method and a solution of the linearized Boltzmann equation. As a first application, we consider a Cu host with Au, Ti, and Bi impurities.

Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium.

Science.gov (United States)

Ceccato, Alessandro; Frezzato, Diego

2018-02-14

The chemical Langevin equation and the associated chemical Fokker-Planck equation are well-known continuous approximations of the discrete stochastic evolution of reaction networks. In this work, we show that these approximations suffer from a physical inconsistency, namely, the presence of nonphysical probability currents at the thermal equilibrium even for closed and fully detailed-balanced kinetic schemes. An illustration is given for a model case.

A multiresolution method for solving the Poisson equation using high order regularization

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Walther, Jens Honore

2016-01-01

We present a novel high order multiresolution Poisson solver based on regularized Green's function solutions to obtain exact free-space boundary conditions while using fast Fourier transforms for computational efficiency. Multiresolution is a achieved through local refinement patches and regulari......We present a novel high order multiresolution Poisson solver based on regularized Green's function solutions to obtain exact free-space boundary conditions while using fast Fourier transforms for computational efficiency. Multiresolution is a achieved through local refinement patches...... and regularized Green's functions corresponding to the difference in the spatial resolution between the patches. The full solution is obtained utilizing the linearity of the Poisson equation enabling super-position of solutions. We show that the multiresolution Poisson solver produces convergence rates...

Kinetic experiments for evaluating the Nernst-Monod model for anode-respiring bacteria (ARB) in a biofilm anode.

Science.gov (United States)

Torres, César I; Marcus, Andrew Kato; Parameswaran, Prathap; Rittmann, Bruce E

2008-09-01

Anode-respiring bacteria (ARB) are able to transfer electrons from reduced substrates to a solid electrode. Previously, we developed a biofilm model based on the Nernst-Monod equation to describe the anode potential losses of ARB that transfer electrons through a solid conductive matrix. In this work, we develop an experimental setup to demonstrate how well the Nernst-Monod equation is able to represent anode potential losses in an ARB biofilm. We performed low-scan cyclic voltammetry (LSCV) throughout the growth phase of an ARB biofilm on a graphite electrode growing on acetate in continuous mode. The (j)V response of 9 LSCVs corresponded well to the Nernst-Monod equation, and the half-saturation potential (E(KA)) was -0.425 +/- 0.002 V vs Ag/AgCl at 30 degrees C (-0.155 +/- 0.002 V vs SHE). Anode-potential losses from the potential of acetate reached approximately 0.225 V at current density saturation, and this loss was determined by our microbial community's E(KA) value. The LSCVs at high current densities showed no significant deviation from the Nernst-Monod ideal shape, indicating that the conductivity of the biofilm matrix (kappa(bio)) was high enough (> or = 0.5 mS/cm) that potential loss did not affect the performance of the biofilm anode. Our results confirm the applicability of the Nernst-Monod equation for a conductive biofilm anode and give insights of the processes that dominate anode potential losses in microbial fuel cells.

Controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with delay and Poisson jumps

Directory of Open Access Journals (Sweden)

Diem Dang Huan

2015-12-01

Full Text Available The current paper is concerned with the controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with infinite delay and Poisson jumps in Hilbert spaces. Using the theory of a strongly continuous cosine family of bounded linear operators, stochastic analysis theory and with the help of the Banach fixed point theorem, we derive a new set of sufficient conditions for the controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with infinite delay and Poisson jumps. Finally, an application to the stochastic nonlinear wave equation with infinite delay and Poisson jumps is given.

From the nonlinear Fokker-Planck equation to the Vlasov description and back: Confined interacting particles with drag

Science.gov (United States)

Plastino, A. R.; Curado, E. M. F.; Nobre, F. D.; Tsallis, C.

2018-02-01

Nonlinear Fokker-Planck equations endowed with power-law diffusion terms have proven to be valuable tools for the study of diverse complex systems in physics, biology, and other fields. The nonlinearity appearing in these evolution equations can be interpreted as providing an effective description of a system of particles interacting via short-range forces while performing overdamped motion under the effect of an external confining potential. This point of view has been recently applied to the study of thermodynamical features of interacting vortices in type II superconductors. In the present work we explore an embedding of the nonlinear Fokker-Planck equation within a Vlasov equation, thus incorporating inertial effects to the concomitant particle dynamics. Exact time-dependent solutions of the q -Gaussian form (with compact support) are obtained for the Vlasov equation in the case of quadratic confining potentials.

Some exact solutions for a unidimensional fokker-planck equation by using lie symmetries

Directory of Open Access Journals (Sweden)

Hugo Hernán Ortíz-Álvarez

2015-01-01

Full Text Available The Fokker Planck equation appears in the study of diffusion phenomena, stochastics processes and quantum and classical mechanics. A particular case fromthis equation, ut − uxx − xux − u=0, is examined by the Lie group method approach. From the invariant condition it was possible to obtain the infinitesimal generators or vectors associated to this equation, identifying the corresponding symmetry groups. Exact solution were found for each one of this generators and new solution were constructed by using symmetry properties.

Stability analysis for neutral stochastic differential equation of second order driven by Poisson jumps

Science.gov (United States)

Chadha, Alka; Bora, Swaroop Nandan

2017-11-01

This paper studies the existence, uniqueness, and exponential stability in mean square for the mild solution of neutral second order stochastic partial differential equations with infinite delay and Poisson jumps. By utilizing the Banach fixed point theorem, first the existence and uniqueness of the mild solution of neutral second order stochastic differential equations is established. Then, the mean square exponential stability for the mild solution of the stochastic system with Poisson jumps is obtained with the help of an established integral inequality.

Understanding and Quantifying the Reactivity of Energetic NanoParticles and NanoComposites

Science.gov (United States)

2010-08-30

effect of the electric field on Al ion diffusion can be computed using the Nernst -Planck equation . The Nernst -Plank equation is given in equation 4 [22...4) R is the gas constant, and dP is the equilibrium vapor pressure of aluminum as determined by the Kelvin equation : 12...calculated by equation (5) and (6). 60 3exp 13.07 1.01 10 ( ) P T ev          Dyne/cm2

A Simple Map Between Fokker-Planck Equation and its Fractional form

International Nuclear Information System (INIS)

Zahran, M.A.; El-Shewy, E.K.

2008-01-01

A simple map between Fokker-Planck Equation (FPE) and its fractional form (FFPE), which recently formulates to describe sub diffusive processes, has been suggested. This connection based on a relation between k-orders for moments of ordinary time domain of FPE and the moments associated with fractional time domain of FFPE . Two classes of special interest of FFPE has been considered to outline this map

Diffusion of Charged Species in Liquids

Science.gov (United States)

Del Río, J. A.; Whitaker, S.

2016-11-01

In this study the laws of mechanics for multi-component systems are used to develop a theory for the diffusion of ions in the presence of an electrostatic field. The analysis begins with the governing equation for the species velocity and it leads to the governing equation for the species diffusion velocity. Simplification of this latter result provides a momentum equation containing three dominant forces: (a) the gradient of the partial pressure, (b) the electrostatic force, and (c) the diffusive drag force that is a central feature of the Maxwell-Stefan equations. For ideal gas mixtures we derive the classic Nernst-Planck equation. For liquid-phase diffusion we encounter a situation in which the Nernst-Planck contribution to diffusion differs by several orders of magnitude from that obtained for ideal gases.

On the Sodium Concentration Diffusion with Three-Dimensional Extracellular Stimulation

Directory of Open Access Journals (Sweden)

Luisa Consiglieri

2011-01-01

Full Text Available We deal with the transmembrane sodium diffusion in a nerve. We study a mathematical model of a nerve fibre in response to an imposed extracellular stimulus. The presented model is constituted by a diffusion-drift vectorial equation in a bidomain, that is, two parabolic equations defined in each of the intra- and extra-regions. This system of partial differential equations can be understood as a reduced three-dimensional Poisson-Nernst-Planck model of the sodium concentration. The representation of the membrane includes a jump boundary condition describing the mechanisms involved in the excitation-contraction couple. Our first novelty comes from this general dynamical boundary condition. The second one is the three-dimensional behaviour of the extracellular stimulus. An analytical solution to the mathematical model is proposed depending on the morphology of the excitation.

Electroneutrality and ionic interactions in the modeling of mass transport in dilute electrochemical systems

Energy Technology Data Exchange (ETDEWEB)

Sarkar, Swarnavo, E-mail: ss927@cornell.edu [School of Civil and Environmental Engineering, Cornell University, Ithaca, NY 14850 (United States); Aquino, Wilkins, E-mail: wa27@cornell.edu [School of Civil and Environmental Engineering, Cornell University, Ithaca, NY 14850 (United States)

2011-10-01

Highlights: > A simple ionic transport model including Coulombic interactions is proposed. > A connection between electroneutrality and Onsager's cross-flux terms is established. > Interionic flux densities are obtained from a constrained variational statement. > The numerical stiffness of the classical P-N-P system is bypassed using our proposed approach. - Abstract: We propose a simple, but novel mathematical and numerical approach to describe mass transport in dilute solutions, taking into consideration ionic interactions. Our proposed approach treats fluxes due to ionic interactions as additional unknowns in the transport equation. Through variational arguments, we derive a simple expression for these ionic fluxes in terms of the electroneutrality condition, which allows for a straightforward treatment of the new unknowns. Furthermore, a finite element formulation based on our mathematical model is presented. Finally, using the distribution of the interionic flux density and an energy dissipation function, we show that besides properly capturing flow due to ionic interactions, our model can also describe independent ionic flow as predicted by the conventional Nernst-Planck equation in regions where ionic interactions are weak.

Modelling of thermal transport using Fokker-Planck equations in laser produced plasma

International Nuclear Information System (INIS)

Nakarmi, J.J.; Jha, L.N.

1996-12-01

The kinetic equation with Fokker-Planck collision term has been presented to obtain the distribution function in the corona of inertial confinement fusion, in the presence of the self generated magnetic field. The resulting distribution has non-local form with the convolution in Maxwellian. An expression for thermal flux with self generated magnetic field is obtained. (author). 22 refs

Lyapunov stability and poisson structure of the thermal TDHF and RPA equations

International Nuclear Information System (INIS)

Balian, R.; Veneroni, M.

1989-01-01

The thermal TDHF equation is analyzed in the Liouville representation of quantum mechanics, where the matrix elements of the single-particle (s.p) density ρ behave as classical dynamical variables. By introducing the Lie--Poisson bracket associated with the unitary group of the s.p. Hilbert space, we show that TDHF has a Hamiltonian, but non-canonical, classical form. Within this Poisson structure, either the s.p. energy or the s.p. grand potential Ω(ρ) act as a Hamilton function. The Lyapunov stability of both the TDHF and RPA equations around a HF state then follows, since the HF approximation for thermal equilibrium is determined by minimizing Ω(ρ). The RPA matrix in the Liouville space is expressed as the product of the Poisson tensor with the HF stability matrix, interpreted as a metric tensor generated by the entropy. This factorization displays the roles of the energy and entropy terms arising from Ω(ρ) in the RPA dynamics, and it helps to construct the RPA modes. Several extensions are considered. copyright 1989 Academic Press, Inc

Lyapunov stability and Poisson structure of the thermal TDHF and RPA equations

International Nuclear Information System (INIS)

Veneroni, M.; Balian, R.

1989-01-01

The thermal TDHF equation is analyzed in the Liouville representation of quantum mechanics, where the matrix elements of the single-particle (s.p.) density ρ behave as classical dynamical variables. By introducing the Lie-Poisson bracket associated with the unitary group of the s.p. Hilbert space, we show that TDHF has a hamiltonian, but non-canonical, classical form. Within this Poisson structure, either the s.p. energy or the s.p. grand potential Ω(ρ) act as a Hamilton function. The Lyapunov stability of both the TDHF and RPA equations around a HF state then follows, since the HF approximation for thermal equilibrium is determined by minimizing Ω(ρ). The RPA matrix in the Liouville space is expressed as the product of the Poisson tensor with the HF stability matrix, interpreted as a metric tensor generated by the entropy. This factorization displays the roles of the energy and entropy terms arising from Ω(ρ) in the RPA dynamics, and it helps to construct the RPA modes. Several extensions are considered

New Approaches for Solving Fokker Planck Equation on Cantor Sets within Local Fractional Operators

Directory of Open Access Journals (Sweden)

Hassan Kamil Jassim

2015-01-01

Full Text Available We discuss new approaches to handling Fokker Planck equation on Cantor sets within local fractional operators by using the local fractional Laplace decomposition and Laplace variational iteration methods based on the local fractional calculus. The new approaches maintain the efficiency and accuracy of the analytical methods for solving local fractional differential equations. Illustrative examples are given to show the accuracy and reliable results.

Fokker-Planck-Rosenbluth-type equations for self-gravitating systems in the 1PN approximation

International Nuclear Information System (INIS)

Ramos-Caro, Javier; Gonzalez, Guillermo A

2008-01-01

We present two formulations of Fokker-Planck-Rosenbluth-type (FPR) equations for many-particle self-gravitating systems, with first-order relativistic corrections in the post-Newtonian approach (1PN). The first starts from a covariant Fokker-Planck equation for a simple gas, introduced recently by Chacon-Acosta and Kremer (2007 Phys. Rev. E 76 021201). The second derivation is based on the establishment of an 1PN-BBGKY hierarchy, developed systematically from the 1PN microscopic law of force and using the Klimontovich-Dupree (KD) method. We close the hierarchy by the introduction of a two-point correlation function that describes adequately the relaxation process. This picture reveals an aspect that is not considered in the first formulation: the contribution of ternary correlation patterns to the diffusion coefficients, as a consequence of the nature of 1PN interaction. Both formulations can be considered as a generalization of the equation derived by Rezania and Sobouti (2000 Astron. Astrophys. 354 1110), to stellar systems where the relativistic effects of gravitation play a significant role

Direct solution of the biharmonic equation on rectangular regions and the Poisson equation on irregular regions

International Nuclear Information System (INIS)

Buzbee, B.L.; Dorr, F.W.

1974-01-01

The discrete biharmonic equation on a rectangular region and the discrete Poisson equation on an irregular region can be treated as modifications to matrix problems with very special structure. It is shown how to use the direct method of matrix decomposition to formulate an effective numerical algorithm for these problems. For typical applications the operation count is O(N 3 ) for an N x N grid. Numerical comparisons with other techniques are included. (U.S.)

Direct numerical solution of Poisson's equation in cylindrical (r, z) coordinates

International Nuclear Information System (INIS)

Chao, E.H.; Paul, S.F.; Davidson, R.C.; Fine, K.S.

1997-01-01

A direct solver method is developed for solving Poisson's equation numerically for the electrostatic potential φ(r,z) in a cylindrical region (r wall , 0 wall , z) are specified, and ∂φ/∂z = 0 at the axial boundaries (z = 0, L)

Electro-osmosis over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions

Science.gov (United States)

Ghosh, Uddipta; Chakraborty, Suman

2016-06-01

In this study, we attempt to bring out a generalized formulation for electro-osmotic flows over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions. To this end, we start with modified electro-chemical potential of the individual species and subsequently use it to derive modified Nernst-Planck equation accounting for the ionic fluxes generated because of the presence of non-electrostatic potential. We establish what we refer to as the Poisson-Helmholtz-Nernst-Planck equations, coupled with the Navier-Stokes equations, to describe the complete transport process. Our analysis shows that the presence of non-electrostatic interactions between the ions results in an excess body force on the fluid, and modifies the osmotic pressure as well, which has hitherto remained unexplored. We further apply our analysis to a simple geometry, in an effort to work out the Smoluchowski slip velocity for thin electrical double layer limits. To this end, we employ singular perturbation and develop a general framework for the asymptotic analysis. Our calculations reveal that the final expression for slip velocity remains the same as that without accounting for non-electrostatic interactions. However, the presence of non-electrostatic interactions along with ion specificity can significantly change the quantitative behavior of Smoluchowski slip velocity. We subsequently demonstrate that the presence of non-electrostatic interactions may significantly alter the effective interfacial potential, also termed as the "Zeta potential." Our analysis can potentially act as a guide towards the prediction and possibly quantitative determination of the implications associated with the existence of non-electrostatic potential, in an electrokinetic transport process.

On calculation of difference in specific heats at constant pressure and constant volume using an empiric Nernst-Lindeman equation

International Nuclear Information System (INIS)

Leont'ev, K.L.

1981-01-01

Known theoretical and empirical formulae are considered for the difference in specific heats at constant pressure and volume. On the basis of the Grunaiser law on the ratio of specific heat to thermal expansion and on the basis of the correlation proposed by the author, between this ratio and average velocity of elastic waves obtained in a new expression for the difference in specific heats and determined are conditions at which empiric Nernst-Lindeman equation can be considered to be strict. Results of calculations for metals with fcc lattice are presented

A multiscale approach to modelling electrochemical processes occurring across the cell membrane with application to transmission of action potentials.

Science.gov (United States)

Richardson, G

2009-09-01

By application of matched asymptotic expansions, a simplified partial differential equation (PDE) model for the dynamic electrochemical processes occurring in the vicinity of a membrane, as ions selectively permeate across it, is formally derived from the Poisson-Nernst-Planck equations of electrochemistry. It is demonstrated that this simplified model reduces itself, in the limit of a long thin axon, to the cable equation used by Hodgkin and Huxley to describe the propagation of action potentials in the unmyelinated squid giant axon. The asymptotic reduction from the simplified PDE model to the cable equation leads to insights that are not otherwise apparent; these include an explanation of why the squid giant axon attains a diameter in the region of 1 mm. The simplified PDE model has more general application than the Hodgkin-Huxley cable equation and can, e.g. be used to describe action potential propagation in myelinated axons and neuronal cell bodies.

Semiconductor device simulation by a new method of solving poisson, Laplace and Schrodinger equations

International Nuclear Information System (INIS)

Sharifi, M. J.; Adibi, A.

2000-01-01

In this paper, we have extended and completed our previous work, that was introducing a new method for finite differentiation. We show the applicability of the method for solving a wide variety of equations such as poisson, Laplace and Schrodinger. These equations are fundamental to the most semiconductor device simulators. In a section, we solve the Shordinger equation by this method in several cases including the problem of finding electron concentration profile in the channel of a HEMT. In another section, we solve the Poisson equation by this method, choosing the problem of SBD as an example. Finally we solve the Laplace equation in two dimensions and as an example, we focus on the VED. In this paper, we have shown that, the method can get stable and precise results in solving all of these problems. Also the programs which have been written based on this method become considerably faster, more clear, and more abstract

Normal-state Nernst effect of a high-critical-temperature superconductor

International Nuclear Information System (INIS)

Lambrecht, S.; Ausloos, M.

1996-01-01

We have analyzed the data of Clayhold et al. for the Nernst effect in the normal state of a high critical superconductor, i.e., Tl 2 Ba 2 CaCu 2 O 8+δ . This requested to derive a kinetic expression for the Nernst effect, an expression able to take into account inelastic scattering and magnetic-field dependence. This was done along a relaxation time formalism for the solution of the Boltzmann equation but leaving a background term which can be calculated by the most appropriate method. The final calculation leads to the evaluation of the background term resulting from the thermoelectric field-free effect. In order to do this we have considered a model of Livanov and Sergeev. The Nernst effect is explained by a simple two band model for electrons and holes with different mobilities. The resulting fit to the experimental data looks rather convincing. Several predictions are made thereafter. copyright 1996 The American Physical Society

On the quantum-mechanical Fokker-Planck and Kramers-Chandrasekhar equation

International Nuclear Information System (INIS)

Balazs, N.L.

1978-01-01

In the classical theory of Brownian motion the Langevin equation can be considered as an infinitesimal transformation between the coordinates and momenta of a Brownian particle, given probabilistically, since the impulse appearing is characterized by a Gaussian random process. This probabilistic infinitesimal transformation generates a streaming on the distribution function, expressed by the classical Fokker-Planck and Kramers-Chandrasekhar equations. If the laws obeyed by the Brownian particle are quantum mechanical, the Langevin equation can be reinterpreted as an operator relation expressing an infinitesimal transformation of these operators. Since the impulses are independent of the coordinates and momenta one can think of them as c numbers described by a Gaussian random process. The so resulting infinitesimal operator transformation induces a streaming on the density matrix. One may associate, according to Weyl, functions with operators. The function associated with the density matrix is the Wigner function. Expressing, then, these operator relations in terms of these functions the streaming can be expressed as a continuity equation of the Wigner function. It is found that in this parametrization the extra terms which appear are the same as in the classical theory, augmenting the usual Wigner equation. (Auth.)

Stochastic substitute for coupled rate equations in the modeling of highly ionized transient plasmas

International Nuclear Information System (INIS)

Eliezer, S.; Falquina, R.; Minguez, E.

1994-01-01

Plasmas produced by intense laser pulses incident on solid targets often do not satisfy the conditions for local thermodynamic equilibrium, and so cannot be modeled by transport equations relying on equations of state. A proper description involves an excessively large number of coupled rate equations connecting many quantum states of numerous species having different degrees of ionization. Here we pursue a recent suggestion to model the plasma by a few dominant states perturbed by a stochastic driving force. The driving force is taken to be a Poisson impulse process, giving a Langevin equation which is equivalent to a Fokker-Planck equation for the probability density governing the distribution of electron density. An approximate solution to the Langevin equation permits calculation of the characteristic relaxation rate. An exact stationary solution to the Fokker-Planck equation is given as a function of the strength of the stochastic driving force. This stationary solution is used, along with a Laplace transform, to convert the Fokker-Planck equation to one of Schroedinger type. We consider using the classical Hamiltonian formalism and the WKB method to obtain the time-dependent solution

Giant Nernst effect in heavy-electron metals

International Nuclear Information System (INIS)

Behnia, K.; Bel, R.; Pourret, A.; Izawa, K.; Flouquet, J.; Nakajima, Y.; Matsuda, Y.; Kikuchi, D.; Aoki, Y.; Sugawara, H.; Sato, H.

2007-01-01

Recent studies of the Nernst effect in a number of heavy-fermion systems have led to a previously unsuspected result. In some circumstances, the Nernst signal of quasi-particles becomes very large and can easily overwhelm the well-known Nernst effect produced by the movement of the superconducting vortices under the influence of a thermal gradient. In particular, the Nernst coefficient attains an exceptionally large magnitude in the ordered states of URu 2 Si 2 and PrFe 4 P 12 . In all these cases, the order of magnitude of the Nernst signal appears compatible with the Boltzmann picture which links the Nernst coefficient to the energy-dependence of the Hall angle

Solution of the Dirichlet Problem for the Poisson's Equation in a Multidimensional Infinite Layer

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O. D. Algazin

2015-01-01

Full Text Available The paper considers the multidimensional Poisson equation in the domain bounded by two parallel hyperplanes (in the multidimensional infinite layer. For an n-dimensional half-space method of solving boundary value problems for linear partial differential equations with constant coefficients is a Fourier transform to the variables in the boundary hyperplane. The same method can be used for an infinite layer, as is done in this paper in the case of the Dirichlet problem for the Poisson equation. For strip and infinite layer in three-dimensional space the solutions of this problem are known. And in the three-dimensional case Green's function is written as an infinite series. In this paper, the solution is obtained in the integral form and kernels of integrals are expressed in a finite form in terms of elementary functions and Bessel functions. A recurrence relation between the kernels of integrals for n-dimensional and (n + 2 -dimensional layers was obtained. In particular, is built the Green's function of the Laplace operator for the Dirichlet problem, through which the solution of the problem is recorded. Even in three-dimensional case we obtained new formula compared to the known. It is shown that the kernel of the integral representation of the solution of the Dirichlet problem for a homogeneous Poisson equation (Laplace equation is an approximate identity (δ-shaped system of functions. Therefore, if the boundary values are generalized functions of slow growth, the solution of the Dirichlet problem for the homogeneous equation (Laplace is written as a convolution of kernels with these functions.

Which solutions of the third problem for the Poisson equation are bounded?

Czech Academy of Sciences Publication Activity Database

Medková, Dagmar

-, č. 6 (2004), s. 501-510 ISSN 1085-3375 R&D Projects: GA ČR GA201/00/1515 Institutional research plan: CEZ:AV0Z1019905 Keywords : Poisson equation * Robin problem * boundedness Subject RIV: BA - General Mathematics

POSSOL, 2-D Poisson Equation Solver for Nonuniform Grid

International Nuclear Information System (INIS)

Orvis, W.J.

1988-01-01

1 - Description of program or function: POSSOL is a two-dimensional Poisson equation solver for problems with arbitrary non-uniform gridding in Cartesian coordinates. It is an adaptation of the uniform grid PWSCRT routine developed by Schwarztrauber and Sweet at the National Center for Atmospheric Research (NCAR). 2 - Method of solution: POSSOL will solve the Helmholtz equation on an arbitrary, non-uniform grid on a rectangular domain allowing only one type of boundary condition on any one side. It can also be used to handle more than one type of boundary condition on a side by means of a capacitance matrix technique. There are three types of boundary conditions that can be applied: fixed, derivative, or periodic

Quantal Brownian Motion from RPA dynamics: The master and Fokker-Planck equations

International Nuclear Information System (INIS)

Yannouleas, C.

1984-05-01

From the purely quantal RPA description of the damped harmonic oscillator and of the corresponding Brownian Motion within the full space (phonon subspace plus reservoir), a master equation (as well as a Fokker-Planck equation) for the reduced density matrix (for the reduced Wigner function, respectively) within the phonon subspace is extracted. The RPA master equation agrees with the master equation derived by the time-dependent perturbative approaches which utilize Tamm-Dancoff Hilbert spaces and invoke the rotating wave approximation. Since the RPA yields a full, as well as a contracted description, it can account for both the kinetic and the unperturbed oscillator momenta. The RPA description of the quantal Brownian Motion contrasts with the descriptions provided by the time perturbative approaches whether they invoke or not the rotating wave approximation. The RPA description also contrasts with the phenomenological phase space quantization. (orig.)

Kinetics of transmembrane transport of small molecules into electropermeabilized cells.

Science.gov (United States)

Pucihar, Gorazd; Kotnik, Tadej; Miklavcic, Damijan; Teissié, Justin

2008-09-15

The transport of propidium iodide into electropermeabilized Chinese hamster ovary cells was monitored with a photomultiplier tube during and after the electric pulse. The influence of pulse amplitude and duration on the transport kinetics was investigated with time resolutions from 200 ns to 4 ms in intervals from 400 micros to 8 s. The transport became detectable as early as 60 micros after the start of the pulse, continued for tens of seconds after the pulse, and was faster and larger for higher pulse amplitudes and/or longer pulse durations. With fixed pulse parameters, transport into confluent monolayers of cells was slower than transport into suspended cells. Different time courses of fluorescence increase were observed during and at various times after the pulse, reflecting different transport mechanisms and ongoing membrane resealing. The data were compared to theoretical predictions of the Nernst-Planck equation. After a delay of 60 micros, the time course of fluorescence during the pulse was approximately linear, supporting a mainly electrophoretic solution of the Nernst-Planck equation. The time course after the pulse agreed with diffusional solution of the Nernst-Planck equation if the membrane resealing was assumed to consist of three distinct components, with time constants in the range of tens of microseconds, hundreds of microseconds, and tens of seconds, respectively.

A Fokker-Planck-Landau collision equation solver on two-dimensional velocity grid and its application to particle-in-cell simulation

Energy Technology Data Exchange (ETDEWEB)

Yoon, E. S.; Chang, C. S., E-mail: cschang@pppl.gov [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States); Korea Advanced Institute of Science and Technology, Yuseong-gu, DaeJeon 305-701 (Korea, Republic of)

2014-03-15

An approximate two-dimensional solver of the nonlinear Fokker-Planck-Landau collision operator has been developed using the assumption that the particle probability distribution function is independent of gyroangle in the limit of strong magnetic field. The isotropic one-dimensional scheme developed for nonlinear Fokker-Planck-Landau equation by Buet and Cordier [J. Comput. Phys. 179, 43 (2002)] and for linear Fokker-Planck-Landau equation by Chang and Cooper [J. Comput. Phys. 6, 1 (1970)] have been modified and extended to two-dimensional nonlinear equation. In addition, a method is suggested to apply the new velocity-grid based collision solver to Lagrangian particle-in-cell simulation by adjusting the weights of marker particles and is applied to a five dimensional particle-in-cell code to calculate the neoclassical ion thermal conductivity in a tokamak plasma. Error verifications show practical aspects of the present scheme for both grid-based and particle-based kinetic codes.

Stationary response of multi-degree-of-freedom vibro-impact systems to Poisson white noises

International Nuclear Information System (INIS)

Wu, Y.; Zhu, W.Q.

2008-01-01

The stationary response of multi-degree-of-freedom (MDOF) vibro-impact (VI) systems to random pulse trains is studied. The system is formulated as a stochastically excited and dissipated Hamiltonian system. The constraints are modeled as non-linear springs according to the Hertz contact law. The random pulse trains are modeled as Poisson white noises. The approximate stationary probability density function (PDF) for the response of MDOF dissipated Hamiltonian systems to Poisson white noises is obtained by solving the fourth-order generalized Fokker-Planck-Kolmogorov (FPK) equation using perturbation approach. As examples, two-degree-of-freedom (2DOF) VI systems under external and parametric Poisson white noise excitations, respectively, are investigated. The validity of the proposed approach is confirmed by using the results obtained from Monte Carlo simulation. It is shown that the non-Gaussian behaviour depends on the product of the mean arrival rate of the impulses and the relaxation time of the oscillator

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

International Nuclear Information System (INIS)

Fisicaro, G.; Goedecker, S.; Genovese, L.; Andreussi, O.; Marzari, N.

2016-01-01

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

Science.gov (United States)

Fisicaro, G; Genovese, L; Andreussi, O; Marzari, N; Goedecker, S

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Energy Technology Data Exchange (ETDEWEB)

Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S. [Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Genovese, L. [University of Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Andreussi, O. [Institute of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6904 Lugano (Switzerland); Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland); Marzari, N. [Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland)

2016-01-07

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

Physical model of Nernst element

International Nuclear Information System (INIS)

Nakamura, Hiroaki; Ikeda, Kazuaki; Yamaguchi, Satarou

1998-08-01

Generation of electric power by the Nernst effect is a new application of a semiconductor. A key point of this proposal is to find materials with a high thermomagnetic figure-of-merit, which are called Nernst elements. In order to find candidates of the Nernst element, a physical model to describe its transport phenomena is needed. As the first model, we began with a parabolic two-band model in classical statistics. According to this model, we selected InSb as candidates of the Nernst element and measured their transport coefficients in magnetic fields up to 4 Tesla within a temperature region from 270 K to 330 K. In this region, we calculated transport coefficients numerically by our physical model. For InSb, experimental data are coincident with theoretical values in strong magnetic field. (author)

Preparation, characterization and simulation studies of carbon nanotube electrodes for electrochemical energy storage

Energy Technology Data Exchange (ETDEWEB)

Meissner, Frank; Endler, Ingolf [Fraunhofer-Institut fuer Keramische Technologien und Systeme (IKTS), Dresden (Germany); Lorrmann, Henning [Fraunhofer-Institut fuer Silicatforschung (ISC), Wuerzburg (Germany); Pastewka, Lars [Fraunhofer-Institut fuer Werkstoffmechanik (IWM), Freiburg im Breisgau (Germany)

2010-07-01

Chemical Vapor Deposition (CVD) was employed to synthesize multiwalled carbon nanotubes (MWCNT) on different carrier materials for electrode applications. In the field of electrochemical energy storage it is essential to grow MWCNT on conducting substrates. For this reason titanium nitride (TiN) layers as well as a copper foil were used as substrates. The MWCNT grown on TiN layers show diameters of about 20 nm and lengths up to 13 {mu}m. In the case of copper foil substrates a remarkably higher nanotube diameter of several tens of nanometers was found. First electrochemical characterization via cyclic voltammetry shows the potential of MWCNT as electrodes for energy storage applications. The CNT were measured in an organic carbonate electrolyte vs. a lithium counter electrode with various scan rates. Until now the preliminary investigations by cyclic voltammetry for electrodes consisting of aligned MWCNT on TiN showed a capacity of around 130 F g{sup -1} in the range of 1 - 3 V vs. Li/Li{sup +}. In support of the experiments we construct a one dimensional Poisson-Nernst-Planck (PNP) continuum model that has been shown to yield agreement with corresponding molecular dynamics simulations to model ion transport into these types of electrodes. Our simulations show that first the ions accumulate at the tips of the tubes because the inner volume of the electrodes is initially field-free. A homogeneous charge distribution is then established through diffusion. The PNP model is used to compute cyclic voltammograms which show qualitative agreement with the experiments. (orig.)

Ion current rectification, limiting and overlimiting conductances in nanopores.

Directory of Open Access Journals (Sweden)

Liesbeth van Oeffelen

Full Text Available Previous reports on Poisson-Nernst-Planck (PNP simulations of solid-state nanopores have focused on steady state behaviour under simplified boundary conditions. These are Neumann boundary conditions for the voltage at the pore walls, and in some cases also Donnan equilibrium boundary conditions for concentrations and voltages at both entrances of the nanopore. In this paper, we report time-dependent and steady state PNP simulations under less restrictive boundary conditions, including Neumann boundary conditions applied throughout the membrane relatively far away from the nanopore. We simulated ion currents through cylindrical and conical nanopores with several surface charge configurations, studying the spatial and temporal dependence of the currents contributed by each ion species. This revealed that, due to slow co-diffusion of oppositely charged ions, steady state is generally not reached in simulations or in practice. Furthermore, it is shown that ion concentration polarization is responsible for the observed limiting conductances and ion current rectification in nanopores with asymmetric surface charges or shapes. Hence, after more than a decade of collective research attempting to understand the nature of ion current rectification in solid-state nanopores, a relatively intuitive model is retrieved. Moreover, we measured and simulated current-voltage characteristics of rectifying silicon nitride nanopores presenting overlimiting conductances. The similarity between measurement and simulation shows that overlimiting conductances can result from the increased conductance of the electric double-layer at the membrane surface at the depletion side due to voltage-induced polarization charges. The MATLAB source code of the simulation software is available via the website http://micr.vub.ac.be.

A Planck Vacuum Cosmology

Directory of Open Access Journals (Sweden)

Daywitt W. C.

2009-04-01

Full Text Available Both the big-bang and the quasi-steady-state cosmologies originate in some type of Planck state. This paper presents a new cosmological theory based on the Planck- vacuum negative-energy state, a state consisting of a degenerate collection of negative- energy Planck particles. A heuristic look at the Einstein field equation provides a con- vincing argument that such a vacuum state could provide a theoretical explanation for the visible universe.

Stability analysis of implicit time discretizations for the Compton-scattering Fokker-Planck equation

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Warsa, James S.; Lowrie, Robert B.; Morel, Jim E.

2009-01-01

The Fokker-Planck equation is a widely used approximation for modeling the Compton scattering of photons in high energy density applications. In this paper, we perform a stability analysis of three implicit time discretizations for the Compton-Scattering Fokker-Planck equation. Specifically, we examine (i) a Semi-Implicit (SI) scheme that employs backward-Euler differencing but evaluates temperature-dependent coefficients at their beginning-of-time-step values, (ii) a Fully Implicit (FI) discretization that instead evaluates temperature-dependent coefficients at their end-of-time-step values, and (iii) a Linearized Implicit (LI) scheme, which is developed by linearizing the temperature dependence of the FI discretization within each time step. Our stability analysis shows that the FI and LI schemes are unconditionally stable and cannot generate oscillatory solutions regardless of time-step size, whereas the SI discretization can suffer from instabilities and nonphysical oscillations for sufficiently large time steps. With the results of this analysis, we present time-step limits for the SI scheme that prevent undesirable behavior. We test the validity of our stability analysis and time-step limits with a set of numerical examples.

Stability analysis of implicit time discretizations for the Compton-scattering Fokker-Planck equation

Energy Technology Data Exchange (ETDEWEB)

Densmore, Jeffery D [Los Alamos National Laboratory; Warsa, James S [Los Alamos National Laboratory; Lowrie, Robert B [Los Alamos National Laboratory; Morel, Jim E [TEXAS A& M UNIV

2008-01-01

The Fokker-Planck equation is a widely used approximation for modeling the Compton scattering of photons in high energy density applications. In this paper, we perform a stability analysis of three implicit time discretizations for the Compton-Scattering Fokker-Planck equation. Specifically, we examine (i) a Semi-Implicit (SI) scheme that employs backward-Euler differencing but evaluates temperature-dependent coefficients at their beginning-of-time-step values, (ii) a Fully Implicit (FI) discretization that instead evaluates temperature-dependent coefficients at their end-of-time-step values, and (iii) a Linearized Implicit (LI) scheme, which is developed by linearizing the temperature dependence of the FI discretization within each time step. Our stability analysis shows that the FI and LI schemes are unconditionally stable and cannot generate oscillatory solutions regardless of time-step size, whereas the SI discretization can suffer from instabilities and nonphysical oscillations for sufficiently large time steps. With the results of this analysis, we present time-step limits for the SI scheme that prevent undesirable behavior. We test the validity of our stability analysis and time-step limits with a set of numerical examples.

Stability analysis of implicit time discretizations for the Compton-scattering Fokker-Planck equation

Science.gov (United States)

Densmore, Jeffery D.; Warsa, James S.; Lowrie, Robert B.; Morel, Jim E.

2009-09-01

The Fokker-Planck equation is a widely used approximation for modeling the Compton scattering of photons in high energy density applications. In this paper, we perform a stability analysis of three implicit time discretizations for the Compton-Scattering Fokker-Planck equation. Specifically, we examine (i) a Semi-Implicit (SI) scheme that employs backward-Euler differencing but evaluates temperature-dependent coefficients at their beginning-of-time-step values, (ii) a Fully Implicit (FI) discretization that instead evaluates temperature-dependent coefficients at their end-of-time-step values, and (iii) a Linearized Implicit (LI) scheme, which is developed by linearizing the temperature dependence of the FI discretization within each time step. Our stability analysis shows that the FI and LI schemes are unconditionally stable and cannot generate oscillatory solutions regardless of time-step size, whereas the SI discretization can suffer from instabilities and nonphysical oscillations for sufficiently large time steps. With the results of this analysis, we present time-step limits for the SI scheme that prevent undesirable behavior. We test the validity of our stability analysis and time-step limits with a set of numerical examples.

Applicability of the Fokker-Planck equation to the description of diffusion effects on nucleation

Science.gov (United States)

Sorokin, M. V.; Dubinko, V. I.; Borodin, V. A.

2017-01-01

The nucleation of islands in a supersaturated solution of surface adatoms is considered taking into account the possibility of diffusion profile formation in the island vicinity. It is shown that the treatment of diffusion-controlled cluster growth in terms of the Fokker-Planck equation is justified only provided certain restrictions are satisfied. First of all, the standard requirement that diffusion profiles of adatoms quickly adjust themselves to the actual island sizes (adiabatic principle) can be realized only for sufficiently high island concentration. The adiabatic principle is essential for the probabilities of adatom attachment to and detachment from island edges to be independent of the adatom diffusion profile establishment kinetics, justifying the island nucleation treatment as the Markovian stochastic process. Second, it is shown that the commonly used definition of the "diffusion" coefficient in the Fokker-Planck equation in terms of adatom attachment and detachment rates is justified only provided the attachment and detachment are statistically independent, which is generally not the case for the diffusion-limited growth of islands. We suggest a particular way to define the attachment and detachment rates that allows us to satisfy this requirement as well. When applied to the problem of surface island nucleation, our treatment predicts the steady-state nucleation barrier, which coincides with the conventional thermodynamic expression, even though no thermodynamic equilibrium is assumed and the adatom diffusion is treated explicitly. The effect of adatom diffusional profiles on the nucleation rate preexponential factor is also discussed. Monte Carlo simulation is employed to analyze the applicability domain of the Fokker-Planck equation and the diffusion effect beyond it. It is demonstrated that a diffusional cloud is slowing down the nucleation process for a given monomer interaction with the nucleus edge.

A Poisson equation formulation for pressure calculations in penalty finite element models for viscous incompressible flows

Science.gov (United States)

Sohn, J. L.; Heinrich, J. C.

1990-01-01

The calculation of pressures when the penalty-function approximation is used in finite-element solutions of laminar incompressible flows is addressed. A Poisson equation for the pressure is formulated that involves third derivatives of the velocity field. The second derivatives appearing in the weak formulation of the Poisson equation are calculated from the C0 velocity approximation using a least-squares method. The present scheme is shown to be efficient, free of spurious oscillations, and accurate. Examples of applications are given and compared with results obtained using mixed formulations.

Enhanced charging kinetics of porous electrodes: surface conduction as a short-circuit mechanism.

Science.gov (United States)

Mirzadeh, Mohammad; Gibou, Frederic; Squires, Todd M

2014-08-29

We use direct numerical simulations of the Poisson-Nernst-Planck equations to study the charging kinetics of porous electrodes and to evaluate the predictive capabilities of effective circuit models, both linear and nonlinear. The classic transmission line theory of de Levie holds for general electrode morphologies, but only at low applied potentials. Charging dynamics are slowed appreciably at high potentials, yet not as significantly as predicted by the nonlinear transmission line model of Biesheuvel and Bazant. We identify surface conduction as a mechanism which can effectively "short circuit" the high-resistance electrolyte in the bulk of the pores, thus accelerating the charging dynamics and boosting power densities. Notably, the boost in power density holds only for electrode morphologies with continuous conducting surfaces in the charging direction.

Solution of the Boltzmann-Fokker-Planck transport equation using exponential nodal schemes

International Nuclear Information System (INIS)

Ortega J, R.; Valle G, E. del

2003-01-01

There are carried out charge and energy calculations deposited due to the interaction of electrons with a plate of a certain material, solving numerically the electron transport equation for the Boltzmann-Fokker-Planck approach of first order in plate geometry with a computer program denominated TEOD-NodExp (Transport of Electrons in Discreet Ordinates, Nodal Exponentials), using the proposed method by the Dr. J. E. Morel to carry out the discretization of the variable energy and several spatial discretization schemes, denominated exponentials nodal. It is used the Fokker-Planck equation since it represents an approach of the Boltzmann transport equation that is been worth whenever it is predominant the dispersion of small angles, that is to say, resulting dispersion in small dispersion angles and small losses of energy in the transport of charged particles. Such electrons could be those that they face with a braking plate in a device of thermonuclear fusion. In the present work its are considered electrons of 1 MeV that impact isotropically on an aluminum plate. They were considered three different thickness of plate that its were designated as problems 1, 2 and 3. In the calculations it was used the discrete ordinate method S 4 with expansions of the dispersion cross sections until P 3 order. They were considered 25 energy groups of uniform size between the minimum energy of 0.1 MeV and the maximum of 1.0 MeV; the one spatial intervals number it was considered variable and it was assigned the values of 10, 20 and 30. (Author)

Fractional cable equation models for anomalous electrodiffusion in nerve cells: infinite domain solutions.

Science.gov (United States)

Langlands, T A M; Henry, B I; Wearne, S L

2009-12-01

We introduce fractional Nernst-Planck equations and derive fractional cable equations as macroscopic models for electrodiffusion of ions in nerve cells when molecular diffusion is anomalous subdiffusion due to binding, crowding or trapping. The anomalous subdiffusion is modelled by replacing diffusion constants with time dependent operators parameterized by fractional order exponents. Solutions are obtained as functions of the scaling parameters for infinite cables and semi-infinite cables with instantaneous current injections. Voltage attenuation along dendrites in response to alpha function synaptic inputs is computed. Action potential firing rates are also derived based on simple integrate and fire versions of the models. Our results show that electrotonic properties and firing rates of nerve cells are altered by anomalous subdiffusion in these models. We have suggested electrophysiological experiments to calibrate and validate the models.

Mathematical modeling and simulation of nanopore blocking by precipitation

KAUST Repository

Wolfram, M-T

2010-10-29

High surface charges of polymer pore walls and applied electric fields can lead to the formation and subsequent dissolution of precipitates in nanopores. These precipitates block the pore, leading to current fluctuations. We present an extended Poisson-Nernst-Planck system which includes chemical reactions of precipitation and dissolution. We discuss the mathematical modeling and present 2D numerical simulations. © 2010 IOP Publishing Ltd.

Efficient Fludarabine-Activating PNP From Archaea as a Guidance for Redesign the Active Site of E. Coli PNP.

Science.gov (United States)

Cacciapuoti, Giovanna; Bagarolo, Maria Libera; Martino, Elisa; Scafuri, Bernardina; Marabotti, Anna; Porcelli, Marina

2016-05-01

The combination of the gene of purine nucleoside phosphorylase (PNP) from Escherichia coli and fludarabine represents one of the most promising systems in the gene therapy of solid tumors. The use of fludarabine in gene therapy is limited by the lack of an enzyme that is able to efficiently activate this prodrug which, consequently, has to be administered in high doses that cause serious side effects. In an attempt to identify enzymes with a better catalytic efficiency than E. coli PNP towards fludarabine to be used as a guidance on how to improve the activity of the bacterial enzyme, we have selected 5'-deoxy-5'-methylthioadenosine phosphorylase (SsMTAP) and 5'-deoxy-5'-methylthioadenosine phosphorylase II (SsMTAPII), two PNPs isolated from the hyperthermophilic archaeon Sulfolobus solfataricus. Substrate specificity and catalytic efficiency of SsMTAP and SsMTAPII for fludarabine were analyzed by kinetic studies and compared with E. coli PNP. SsMTAP and SsMTAPII share with E. coli PNP a comparable low affinity for the arabinonucleoside but are better catalysts of fludarabine cleavage with k(cat)/K(m) values that are 12.8-fold and 6-fold higher, respectively, than those reported for the bacterial enzyme. A computational analysis of the interactions of fludarabine in the active sites of E. coli PNP, SsMTAP, and SsMTAPII allowed to identify the crucial residues involved in the binding with this substrate, and provided structural information to improve the catalytic efficiency of E. coli PNP by enzyme redesign. © 2015 Wiley Periodicals, Inc.

Asymptotic solution of the Vlasov and Poisson equations for an inhomogeneous plasma

International Nuclear Information System (INIS)

Croci, R.

1991-01-01

The asymptotic solutions to a class of inhomogeneous integral equations that reduce to algebraic equations when a parameter η goes to zero (the kernel becoming proportional to a Dirac δ function) are derived. This class includes the integral equations obtained from the system of Vlasov and Poisson equations for the Fourier transform in space and the Laplace transform in time of the electrostatic potential, when the equilibrium magnetic field is uniform and the equilibrium plasma density depends on ηx, with the co-ordinate z being the direction of the magnetic field. In this case the inhomogeneous term is given by the initial conditions and possibly by sources, and the Laplace-transform variable ω is the eigenvalue parameter. (Author)

Particular solutions of generalized Euler-Poisson-Darboux equation

Directory of Open Access Journals (Sweden)

Rakhila B. Seilkhanova

2015-01-01

Full Text Available In this article we consider the generalized Euler-Poisson-Darboux equation $$ {u}_{tt}+\\frac{2\\gamma }{t}{{u}_{t}}={u}_{xx}+{u}_{yy} +\\frac{2\\alpha }{x}{{u}_{x}}+\\frac{2\\beta }{y}{{u}_y},\\quad x>0,\\;y>0,\\;t>0. $$ We construct particular solutions in an explicit form expressed by the Lauricella hypergeometric function of three variables. Properties of each constructed solutions have been investigated in sections of surfaces of the characteristic cone. Precisely, we prove that found solutions have singularity $1/r$ at $r\\to 0$, where ${{r}^2}={{( x-{{x}_0}}^2}+{{( y-{{y}_0}}^2}-{{( t-{{t}_0}}^2}$.

Theoretical and experimental studies on ionic currents in nanopore-based biosensors.

Science.gov (United States)

Liu, Lei; Li, Chu; Ma, Jian; Wu, Yingdong; Ni, Zhonghua; Chen, Yunfei

2014-12-01

Novel generation of analytical technology based on nanopores has provided possibilities to fabricate nanofluidic devices for low-cost DNA sequencing or rapid biosensing. In this paper, a simplified model was suggested to describe DNA molecule's translocation through a nanopore, and the internal potential, ion concentration, ionic flowing speed and ionic current in nanopores with different sizes were theoretically calculated and discussed on the basis of Poisson-Boltzmann equation, Navier-Stokes equation and Nernst-Planck equation by considering several important parameters, such as the applied voltage, the thickness and the electric potential distributions in nanopores. In this way, the basic ionic currents, the modulated ionic currents and the current drops induced by translocation were obtained, and the size effects of the nanopores were carefully compared and discussed based on the calculated results and experimental data, which indicated that nanopores with a size of 10 nm or so are more advantageous to achieve high quality ionic current signals in DNA sensing.

Team behaviour analysis in sports using the poisson equation

OpenAIRE

Direkoglu, Cem; O'Connor, Noel E.

2012-01-01

We propose a novel physics-based model for analysing team play- ers’ positions and movements on a sports playing field. The goal is to detect for each frame the region with the highest population of a given team’s players and the region towards which the team is moving as they press for territorial advancement, termed the region of intent. Given the positions of team players from a plan view of the playing field at any given time, we solve a particular Poisson equation to generate a smooth di...

Incompressible ionized fluid mixtures

Czech Academy of Sciences Publication Activity Database

Roubíček, Tomáš

2006-01-01

Roč. 17, č. 7 (2006), s. 493-509 ISSN 0935-1175 Institutional research plan: CEZ:AV0Z10750506 Keywords : chemically reacting fluids * Navier-Stokes * Nernst-Planck * Possion equation s * heat equation s Subject RIV: BA - General Mathematics Impact factor: 0.954, year: 2006

The Schroedinger-Poisson equations as the large-N limit of the Newtonian N-body system. Applications to the large scale dark matter dynamics

Energy Technology Data Exchange (ETDEWEB)

Briscese, Fabio [Northumbria University, Department of Mathematics, Physics and Electrical Engineering, Newcastle upon Tyne (United Kingdom); Citta Universitaria, Istituto Nazionale di Alta Matematica Francesco Severi, Gruppo Nazionale di Fisica Matematica, Rome (Italy)

2017-09-15

In this paper it is argued how the dynamics of the classical Newtonian N-body system can be described in terms of the Schroedinger-Poisson equations in the large N limit. This result is based on the stochastic quantization introduced by Nelson, and on the Calogero conjecture. According to the Calogero conjecture, the emerging effective Planck constant is computed in terms of the parameters of the N-body system as ℎ ∝ M{sup 5/3}G{sup 1/2}(N/ left angle ρ right angle){sup 1/6}, where is G the gravitational constant, N and M are the number and the mass of the bodies, and left angle ρ right angle is their average density. The relevance of this result in the context of large scale structure formation is discussed. In particular, this finding gives a further argument in support of the validity of the Schroedinger method as numerical double of the N-body simulations of dark matter dynamics at large cosmological scales. (orig.)

General solution of Poisson equation in three dimensions for disk-like galaxies

International Nuclear Information System (INIS)

Tong, Y.; Zheng, X.; Peng, O.

1982-01-01

The general solution of the Poisson equation is solved by means of integral transformations for Vertical BarkVertical Barr>>1 provided that the perturbed density of disk-like galaxies distributes along the radial direction according to the Hankel function. This solution can more accurately represent the outer spiral arms of disk-like galaxies

Synthesize and preliminary biodistribution of 99Tcm(CO)3-PNP5

International Nuclear Information System (INIS)

Chu Jinfeng; Kong Dejing; Li Bin; Wang Xuebin

2007-01-01

99 Tc m (CO) 3 -PNP5 (PNP5: bis (dimethoxypropylphosphinoethyl) ethoxyethyl- amine) is synthesized through a simple two-step procedure by ligand exchange reaction and its biological characters are studied. Labelling conditions of 99 Tc m (CO) 3 -PNP5 are optimized. Its labelling yield and radio chemical purity are all over 90% determined by TLC. The results of partition coefficient, charge character and stability studies indicate that 99 Tc m (CO) 3 -PNP5 is a lipophilic cation ligand with complex with positiue charge and good stability. Biological properties of 99 Tc m (CO) 3 -PNP5 and 99 Tc m (CO) 3 -PNP5 (T) (adding Tween) are valued contrastively in mice. The results show that 99 Tc m (CO) 3 -PNP5(T) have higher myocardial uptake, lower liver uptake, and higher heart-to-liver ratio. It indicats that the biological properties of 99 Tc m (CO) 3 -PNP5 are improved obviously by adding Tween-80. (authors)

Structural bioinformatics study of PNP from Schistosoma mansoni

International Nuclear Information System (INIS)

Silveira, Nelson Jose Freitas da; Uchoa, Hugo Brandao; Canduri, Fernanda; Pereira, Jose Henrique; Camera, Joao Carlos; Basso, Luiz Augusto; Palma, Mario Sergio; Santos, Diogenes Santiago; Filgueira de Azevedo, Walter

2004-01-01

The parasite Schistosoma mansoni lacks the de novo pathway for purine biosynthesis and depends on salvage pathways for its purine requirements. Schistosomiasis is endemic in 76 countries and territories and amongst the parasitic diseases ranks second after malaria in terms of social and economic impact and public health importance. The PNP is an attractive target for drug design and it has been submitted to extensive structure-based design. The atomic coordinates of the complex of human PNP with inosine were used as template for starting the modeling of PNP from S. mansoni complexed with inosine. Here we describe the model for the complex SmPNP-inosine and correlate the structure with differences in the affinity for inosine presented by human and S. mansoni PNPs

Failure of the Nernst-Einstein equation to correlate electrical resistances and rates of ionic self-exchange across certain fixed charge membranes.

Science.gov (United States)

Gottlieb, M H; Sollner, K

1968-05-01

The electrical resistances and rates of self-exchange of univalent critical ions across several types of collodion matrix membranes of high ionic selectivity were studied over a wide range of conditions. The relationship which was observed between these quantities with membranes of a certain type, namely those activated with poly-2-vinyl-N-methyl pyridinium bromide, cannot be explained on the basis of current concepts of the movement of ions across ion exchange membranes. Rates of self-exchange across these membranes were several times greater than those calculated from the electrical resistances of the membranes on the basis of an expression derived by the use of the Nernst-Einstein equation. The magnitude of the discrepancy was greatest at low concentrations of the ambient electrolyte solution and was independent of the species of both critical and noncritical ions. The data obtained with other types of collodion matrix membranes were, at least approximately, in agreement with the predictions based on the Nernst-Einstein equation. Self-exchange rates across the anion permeable protamine collodion membranes, and across the cation permeable polystyrene sulfonic acid collodion membranes, were about 20% less than those calculated from the electrical resistances. The direction and magnitude of these differences, also observed by other investigators, are qualitatively understood as an electroosmotic effect. With cation permeable membranes prepared by the oxidation of preformed collodion membranes, almost exact agreement was obtained between measured and calculated self-exchange rates; the cause of the apparent absence of an electroosmotic effect with these membranes is unknown.

Hydrodynamics studies of cyclic voltammetry for electrochemical micro biosensors

DEFF Research Database (Denmark)

Adesokan, Bolaji James; Quan, Xueling; Evgrafov, Anton

2015-01-01

We investigate the effect of flow rate on the electrical current response to the applied voltage in a micro electrochemical system. To accomplish this, we considered an ion-transport model that is governed by the Nernst-Planck equation coupled to the Navier-Stokes equations for hydrodynamics...

Analytic solution of the two-dimensional Fokker-Planck equation governing stochastic ion heating by a lower hybrid wave

International Nuclear Information System (INIS)

Malescio, G.

1981-04-01

The two-dimensional Fokker-Planck equation describing the ion motion in a coherent lower hybrid wave above the stochasticity threshold is analytically solved. An expression is given for the steady state power dissipation

AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

Science.gov (United States)

Koehl, Patrice; Delarue, Marc

2010-02-14

The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE

Diffusion pipes at PNP switching transistors

International Nuclear Information System (INIS)

Sachelarie, D.; Postolache, C.; Gaiseanu, F.

1976-01-01

The appearance of the ''diffusion pipes'' greatly affects the fabrication of the PNP high-frequency/very-fast-switching transistors. A brief review of the principal problems connected to the presence of these ''pipes'' is made. A research program is presented which permitted the fabrication of the PNP switching transistors at ICCE-Bucharest, with transition frequency fsub(T) = 1.2 GHz and storage time tsub(s) = 4.5 ns. (author)

High-Order Finite-Difference Solution of the Poisson Equation with Interface Jump Conditions II

Science.gov (United States)

Marques, Alexandre; Nave, Jean-Christophe; Rosales, Rodolfo

2010-11-01

The Poisson equation with jump discontinuities across an interface is of central importance in Computational Fluid Dynamics. In prior work, Marques, Nave, and Rosales have introduced a method to obtain fourth-order accurate solutions for the constant coefficient Poisson problem. Here we present an extension of this method to solve the variable coefficient Poisson problem to fourth-order of accuracy. The extended method is based on local smooth extrapolations of the solution field across the interface. The extrapolation procedure uses a combination of cubic Hermite interpolants and a high-order representation of the interface using the Gradient-Augmented Level-Set technique. This procedure is compatible with the use of standard discretizations for the Laplace operator, and leads to modified linear systems which have the same sparsity pattern as the standard discretizations. As a result, standard Poisson solvers can be used with only minimal modifications. Details of the method and applications will be presented.

Iterative observer based method for source localization problem for Poisson equation in 3D

KAUST Repository

Majeed, Muhammad Usman; Laleg-Kirati, Taous-Meriem

2017-01-01

A state-observer based method is developed to solve point source localization problem for Poisson equation in a 3D rectangular prism with available boundary data. The technique requires a weighted sum of solutions of multiple boundary data

Electrocatalytic Azide Oxidation Mediated by a Rh(PNP) Pincer Complex

NARCIS (Netherlands)

Rebreyend, Christophe; Gloaguen, Yann; Lutz, Martin; Van Der Vlugt, Jarl Ivar; Siewert, Inke; Schneider, Sven; Bruin, Bas De

2017-01-01

One-electron oxidation of the rhodium(I) azido complex [Rh(N3)(PNP)] (5), bearing the neutral, pyridine-based PNP ligand 2,6-bis(di-tert-butylphosphinomethyl)pyridine, leads to instantaneous and selective formation of the mononuclear rhodium(I) dinitrogen complex [Rh(N2)(PNP)]+ (9+). Interestingly,

Electrocatalytic Azide Oxidation Mediated by a Rh(PNP) Pincer Complex

NARCIS (Netherlands)

Rebreyend, C.; Gloaguen, Y.; Lutz, M.; van der Vlugt, J.I.; Siewert, I.; Schneider, S.; de Bruin, B.

2017-01-01

One-electron oxidation of the rhodium(I) azido complex [Rh(N3)(PNP)] ( 5 ), bearing the neutral, pyridine-based PNP ligand 2,6-bis(di-tert-butylphosphinomethyl)pyridine, leads to instantaneous and selective formation of the mononuclear rhodium(I) dinitrogen complex [Rh(N2)(PNP)]+ ( 9 +).

Flux-induced Nernst effect in low-dimensional superconductors

International Nuclear Information System (INIS)

Berger, Jorge

2017-01-01

Highlights: • The Nernst effect tells us that the presence of a magnetic field and a temperature gradient in a conductor yields a transverse voltage. • The Nernst effect in superconductors, especially above their critical temperature, has been a hot topic of research during the last decades. • I predict a new effect in which a transverse voltage arises, not because of the magnetic field, but rather because of the magnetic flux enclosed by a loop with non-uniform temperature. - Abstract: A method is available that enables consistent study of the stochastic behavior of a system that obeys purely diffusive evolution equations. This method has been applied to a superconducting loop with nonuniform temperature, with average temperature close to T_c. It is found that a flux-dependent average potential difference arises along the loop, proportional to the temperature gradient and most pronounced in the direction perpendicular to this gradient. The largest voltages were obtained for fluxes close to 0.3Φ_0, average temperatures slightly below the critical temperature, thermal coherence length of the order of the perimeter of the ring, BCS coherence length that is not negligible in comparison to the thermal coherence length, and short inelastic scattering time. This effect is entirely due to thermal fluctuations. It differs essentially from the usual Nernst effect in bulk superconductors, that is induced by magnetic field rather than by magnetic flux. We also study the effect of confinement in a 2D mesoscopic film.

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media.

Science.gov (United States)

Ma, Manman; Xu, Zhenli

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

Energy Technology Data Exchange (ETDEWEB)

Ma, Manman, E-mail: mmm@sjtu.edu.cn; Xu, Zhenli, E-mail: xuzl@sjtu.edu.cn [Department of Mathematics, Institute of Natural Sciences, and MoE Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University, Shanghai 200240 (China)

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Fokker-Planck equation for the non-Markovian Brownian motion in the presence of a magnetic field

Science.gov (United States)

Das, Joydip; Mondal, Shrabani; Bag, Bidhan Chandra

2017-10-01

In the present study, we have proposed the Fokker-Planck equation in a simple way for a Langevin equation of motion having ordinary derivative (OD), the Gaussian random force and a generalized frictional memory kernel. The equation may be associated with or without conservative force field from harmonic potential. We extend this method for a charged Brownian particle in the presence of a magnetic field. Thus, the present method is applicable for a Langevin equation of motion with OD, the Gaussian colored thermal noise and any kind of linear force field that may be conservative or not. It is also simple to apply this method for the colored Gaussian noise that is not related to the damping strength.

Localization of Point Sources for Poisson Equation using State Observers

KAUST Repository

Majeed, Muhammad Usman

2016-08-09

A method based On iterative observer design is presented to solve point source localization problem for Poisson equation with riven boundary data. The procedure involves solution of multiple boundary estimation sub problems using the available Dirichlet and Neumann data from different parts of the boundary. A weighted sum of these solution profiles of sub-problems localizes point sources inside the domain. Method to compute these weights is also provided. Numerical results are presented using finite differences in a rectangular domain. (C) 2016, IFAC (International Federation of Automatic Control) Hosting by Elsevier Ltd. All rights reserved.

Localization of Point Sources for Poisson Equation using State Observers

KAUST Repository

Majeed, Muhammad Usman; Laleg-Kirati, Taous-Meriem

2016-01-01

A method based On iterative observer design is presented to solve point source localization problem for Poisson equation with riven boundary data. The procedure involves solution of multiple boundary estimation sub problems using the available Dirichlet and Neumann data from different parts of the boundary. A weighted sum of these solution profiles of sub-problems localizes point sources inside the domain. Method to compute these weights is also provided. Numerical results are presented using finite differences in a rectangular domain. (C) 2016, IFAC (International Federation of Automatic Control) Hosting by Elsevier Ltd. All rights reserved.

Observation of the spin Nernst effect

Science.gov (United States)

Meyer, S.; Chen, Y.-T.; Wimmer, S.; Althammer, M.; Wimmer, T.; Schlitz, R.; Geprägs, S.; Huebl, H.; Ködderitzsch, D.; Ebert, H.; Bauer, G. E. W.; Gross, R.; Goennenwein, S. T. B.

2017-10-01

The observation of the spin Hall effect triggered intense research on pure spin current transport. With the spin Hall effect, the spin Seebeck effect and the spin Peltier effect already observed, our picture of pure spin current transport is almost complete. The only missing piece is the spin Nernst (-Ettingshausen) effect, which so far has been discussed only on theoretical grounds. Here, we report the observation of the spin Nernst effect. By applying a longitudinal temperature gradient, we generate a pure transverse spin current in a Pt thin film. For readout, we exploit the magnetization-orientation-dependent spin transfer to an adjacent yttrium iron garnet layer, converting the spin Nernst current in Pt into a controlled change of the longitudinal and transverse thermopower voltage. Our experiments show that the spin Nernst and the spin Hall effect in Pt are of comparable magnitude, but differ in sign, as corroborated by first-principles calculations.

Semiclassical limit and well-posedness of nonlinear Schrodinger-Poisson systems

Directory of Open Access Journals (Sweden)

Hailiang Li

2003-09-01

Full Text Available This paper concerns the well-posedness and semiclassical limit of nonlinear Schrodinger-Poisson systems. We show the local well-posedness and the existence of semiclassical limit of the two models for initial data with Sobolev regularity, before shocks appear in the limit system. We establish the existence of a global solution and show the time-asymptotic behavior of a classical solutions of Schrodinger-Poisson system for a fixed re-scaled Planck constant.

Construction of Nodal Bubbling Solutions for the Weighted Sinh-Poisson Equation

Directory of Open Access Journals (Sweden)

Yibin Zhang

2013-01-01

Full Text Available We consider the weighted sinh-Poisson equation in , on , where is a small parameter, , and is a unit ball in . By a constructive way, we prove that for any positive integer , there exists a nodal bubbling solution which concentrates at the origin and the other -points , , such that as , , where and is an odd integer with , or is an even integer. The same techniques lead also to a more general result on general domains.

Planck constant as spectral parameter in integrable systems and KZB equations

Science.gov (United States)

Levin, A.; Olshanetsky, M.; Zotov, A.

2014-10-01

We construct special rational gl N Knizhnik-Zamolodchikov-Bernard (KZB) equations with Ñ punctures by deformation of the corresponding quantum gl N rational R-matrix. They have two parameters. The limit of the first one brings the model to the ordinary rational KZ equation. Another one is τ. At the level of classical mechanics the deformation parameter τ allows to extend the previously obtained modified Gaudin models to the modified Schlesinger systems. Next, we notice that the identities underlying generic (elliptic) KZB equations follow from some additional relations for the properly normalized R-matrices. The relations are noncommutative analogues of identities for (scalar) elliptic functions. The simplest one is the unitarity condition. The quadratic (in R matrices) relations are generated by noncommutative Fay identities. In particular, one can derive the quantum Yang-Baxter equations from the Fay identities. The cubic relations provide identities for the KZB equations as well as quadratic relations for the classical r-matrices which can be treated as halves of the classical Yang-Baxter equation. At last we discuss the R-matrix valued linear problems which provide gl Ñ CM models and Painlevé equations via the above mentioned identities. The role of the spectral parameter plays the Planck constant of the quantum R-matrix. When the quantum gl N R-matrix is scalar ( N = 1) the linear problem reproduces the Krichever's ansatz for the Lax matrices with spectral parameter for the gl Ñ CM models. The linear problems for the quantum CM models generalize the KZ equations in the same way as the Lax pairs with spectral parameter generalize those without it.

Comment on 'On higher order corrections to gyrokinetic Vlasov-Poisson equations in the long wavelength limit' [Phys. Plasmas 16, 044506 (2009)

International Nuclear Information System (INIS)

Parra, Felix I.; Catto, Peter J.

2009-01-01

A recent publication [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] warned against the use of the lower order gyrokinetic Poisson equation at long wavelengths because the long wavelength, radial electric field must remain undetermined to the order the equation is obtained. Another reference [W. W. Lee and R. A. Kolesnikov, Phys. Plasmas 16, 044506 (2009)] criticizes these results by arguing that the higher order terms neglected in the most common gyrokinetic Poisson equation are formally smaller than the terms that are retained. This argument is flawed and ignores that the lower order terms, although formally larger, must cancel without determining the long wavelength, radial electric field. The reason for this cancellation is discussed. In addition, the origin of a nonlinear term present in the gyrokinetic Poisson equation [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] is explained.

Multi-dimensional Fokker-Planck equation analysis using the modified finite element method

Czech Academy of Sciences Publication Activity Database

Náprstek, Jiří; Král, Radomil

2016-01-01

Roč. 744, č. 1 (2016), č. článku 012177. ISSN 1742-6588. [International Conference on Motion and Vibration Control (MOVIC 2016) /13./ and International Conference on Recent Advances in Structural Dynamics (RASD 2016) /12./. Southampton, 04.07.2016-06.07.2016] R&D Projects: GA ČR(CZ) GP14-34467P; GA ČR(CZ) GA15-01035S Institutional support: RVO:68378297 Keywords : Fokker-Planck equation * finite element method * single degree of freedom systems (SDOF) Subject RIV: JM - Building Engineering http://iopscience.iop.org/article/10.1088/1742-6596/744/1/012177

A modified SOR method for the Poisson equation in unsteady free-surface flow calculations.

NARCIS (Netherlands)

Botta, E.F.F.; Ellenbroek, Marcellinus Hermannus Maria

1985-01-01

Convergence difficulties that sometimes occur if the successive overrelaxation (SOR) method is applied to the Poisson equation on a region with irregular free boundaries are analyzed. It is shown that these difficulties are related to the treatment of the free boundaries and caused by the appearance

Numerical Resolution of N-dimensional Fokker-Planck stochastic equations

International Nuclear Information System (INIS)

Garcia-Olivares, R. A.; Munoz Roldan, A.

1992-01-01

This document describes the use of a library of programs able to solve stochastic Fokker-Planck equations in a N-dimensional space. The input data are essentially: (i) the initial distribution of the stochastic variable, (ii) the drift and fluctuation coefficients as a function of the state (which can be obtained from the transition probabilities between neighboring states) and (iii) some parameters controlling the run. A last version of the library accepts sources and sinks defined in the states space. The output is the temporal evolution of the probability distribution in the space defined by a N-dimensional grid. Some applications and readings in Synergetic, Self-Organization, transport phenomena, Ecology and other fields are suggested. If the probability distribution is interpreted as a distribution of particles then the codes can be used to solve the N-dimensional problem of advection-diffusion. (Author) 16 refs

A numerical study of under-deposit pitting corrosion in sour petroleum pipelines

Energy Technology Data Exchange (ETDEWEB)

Zhu, Z.; Sand, K.W.; Teevens, P.J. [Broadsword Corrosion Engineering Ltd., Calgary, AB (Canada)

2010-07-01

Insufficient fluid velocity in petroleum pipelines can lead to the deposit of sand, corrosion products, and non-corrosion products on the pipe's metal surface, which in turn can lead to pitting corrosion. There is currently no reliable means of detecting and preventing the pitting process. This paper presented a computerized simulation tool that used the finite element method to model mass transfer-governed internal pitting corrosion under solids deposition in sour petroleum pipelines. The computational domain consisted of a hemispherical pit and a thin stagnant solution film under a surface deposit. The moving mesh method was used to track pitting growth. A Poisson equation was used to determine aqueous path migration of ions. Pitting corrosion rates were estimated using the Nernst-Planck equation. The model was used to predict the effects of different operating parameters on pitting corrosion rates. The model can be used to develop pigging and in-line-inspection (ILI) procedures. 35 refs., 2 tabs., 16 figs.

Characterization of chaotic electroconvection near flat electrodes under oscillatory voltages

Science.gov (United States)

Kim, Jeonglae; Davidson, Scott; Mani, Ali

2017-11-01

Onset of hydrodynamic instability and chaotic electroconvection in aqueous systems are studied by directly solving the two-dimensional coupled Poisson-Nernst-Planck and Navier-Stokes equations. An aqueous binary electrolyte is bounded by two planar electrodes where time-harmonic voltage is applied at a constant oscillation frequency. The governing equations are solved using a fully-conservative second-order-accurate finite volume discretization and a second-order implicit Euler time advancement. At a sufficiently high amplitude of applied voltage, the system exhibits chaotic behaviors involving strong hydrodynamic mixing and enhanced electroconvection. The system responses are characterized as a function of oscillation frequency, voltage magnitude, and the ratio of diffusivities of two ion species. Our results indicate that electroconvection is most enhanced for frequencies on the order of inverse system RC time scale. We will discuss the dependence of this optimal frequency on the asymmetry of the diffusion coefficients of ionic species. Supported by the Stanford's Precourt Institute.

Synthesis and reactivity of TADDOL-based chiral Fe(II) PNP pincer complexes-solution equilibria between κ(2)P,N- and κ(3)P,N,P-bound PNP pincer ligands.

Science.gov (United States)

Holzhacker, Christian; Stöger, Berthold; Carvalho, Maria Deus; Ferreira, Liliana P; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F; Realista, Sara; Gil, Adrià; Calhorda, Maria José; Müller, Danny; Kirchner, Karl

2015-08-07

Treatment of anhydrous FeX2 (X = Cl, Br) with 1 equiv. of the asymmetric chiral PNP pincer ligands PNP-R,TAD (R = iPr, tBu) with an R,R-TADDOL (TAD) moiety afforded complexes of the general formula [Fe(PNP)X2]. In the solid state these complexes adopt a tetrahedral geometry with the PNP ligand coordinated in κ(2)P,N-fashion, as shown by X-ray crystallography and Mössbauer spectroscopy. Magnetization studies led to a magnetic moment very close to 4.9μB reflecting the expected four unpaired d-electrons (quintet ground state). In solution there are equilibria between [Fe(κ(3)P,N,P-PNP-R,TAD)X2] and [Fe(κ(2)P,N-PNP-R,TAD)X2] complexes, i.e., the PNP-R,TAD ligand is hemilabile. At -50 °C these equilibria are slow and signals of the non-coordinated P-TAD arm of the κ(2)P,N-PNP-R,TAD ligand can be detected by (31)P{(1)H} NMR spectroscopy. Addition of BH3 to a solution of [Fe(PNP-iPr,TAD)Cl2] leads to selective boronation of the pendant P-TAD arm shifting the equilibrium towards the four-coordinate complex [Fe(κ(2)P,N-PNP-iPr,TAD(BH3))Cl2]. DFT calculations corroborate the existence of equilibria between four- and five-coordinated complexes. Addition of CO to [Fe(PNP-iPr,TAD)X2] in solution yields the diamagnetic octahedral complexes trans-[Fe(κ(3)P,N,P-PNP-iPr,TAD)(CO)X2], which react further with Ag(+) salts in the presence of CO to give the cationic complexes trans-[Fe(κ(3)P,N,P-PNP-iPr,TAD)(CO)2X](+). CO addition most likely takes place at the five coordinate complex [Fe(κ(3)P,N,P-PNP-iPr,TAD)X2]. The mechanism for the CO addition was also investigated by DFT and the most favorable path obtained corresponds to the rearrangement of the pincer ligand first from a κ(2)P,N- to a κ(3)P,N,P-coordination mode followed by CO coordination to [Fe(κ(3)P,N,P-PNP-iPr,TAD)X2]. Complexes bearing tBu substituents do not react with CO. Moreover, in the solid state none of the tetrahedral complexes are able to bind CO.

Fokker-Planck and quasilinear codes

International Nuclear Information System (INIS)

Karney, C.F.F.

1985-11-01

The interaction of radio-frequency waves with a plasma is described by a Fokker-Planck equation with an added quasilinear term. Methods for solving this equation on a computer are discussed. 40 refs., 12 figs., 3 tabs

Flux-induced Nernst effect in low-dimensional superconductors

Energy Technology Data Exchange (ETDEWEB)

Berger, Jorge, E-mail: jorge.berger@braude.ac.il

2017-02-15

Highlights: • The Nernst effect tells us that the presence of a magnetic field and a temperature gradient in a conductor yields a transverse voltage. • The Nernst effect in superconductors, especially above their critical temperature, has been a hot topic of research during the last decades. • I predict a new effect in which a transverse voltage arises, not because of the magnetic field, but rather because of the magnetic flux enclosed by a loop with non-uniform temperature. - Abstract: A method is available that enables consistent study of the stochastic behavior of a system that obeys purely diffusive evolution equations. This method has been applied to a superconducting loop with nonuniform temperature, with average temperature close to T{sub c}. It is found that a flux-dependent average potential difference arises along the loop, proportional to the temperature gradient and most pronounced in the direction perpendicular to this gradient. The largest voltages were obtained for fluxes close to 0.3Φ{sub 0}, average temperatures slightly below the critical temperature, thermal coherence length of the order of the perimeter of the ring, BCS coherence length that is not negligible in comparison to the thermal coherence length, and short inelastic scattering time. This effect is entirely due to thermal fluctuations. It differs essentially from the usual Nernst effect in bulk superconductors, that is induced by magnetic field rather than by magnetic flux. We also study the effect of confinement in a 2D mesoscopic film.

Finite difference method and algebraic polynomial interpolation for numerically solving Poisson's equation over arbitrary domains

Directory of Open Access Journals (Sweden)

Tsugio Fukuchi

2014-06-01

Full Text Available The finite difference method (FDM based on Cartesian coordinate systems can be applied to numerical analyses over any complex domain. A complex domain is usually taken to mean that the geometry of an immersed body in a fluid is complex; here, it means simply an analytical domain of arbitrary configuration. In such an approach, we do not need to treat the outer and inner boundaries differently in numerical calculations; both are treated in the same way. Using a method that adopts algebraic polynomial interpolations in the calculation around near-wall elements, all the calculations over irregular domains reduce to those over regular domains. Discretization of the space differential in the FDM is usually derived using the Taylor series expansion; however, if we use the polynomial interpolation systematically, exceptional advantages are gained in deriving high-order differences. In using the polynomial interpolations, we can numerically solve the Poisson equation freely over any complex domain. Only a particular type of partial differential equation, Poisson's equations, is treated; however, the arguments put forward have wider generality in numerical calculations using the FDM.

An inverse source problem of the Poisson equation with Cauchy data

Directory of Open Access Journals (Sweden)

Ji-Chuan Liu

2017-05-01

Full Text Available In this article, we study an inverse source problem of the Poisson equation with Cauchy data. We want to find iterative algorithms to detect the hidden source within a body from measurements on the boundary. Our goal is to reconstruct the location, the size and the shape of the hidden source. This problem is ill-posed, regularization techniques should be employed to obtain the regularized solution. Numerical examples show that our proposed algorithms are valid and effective.

Poisson Stochastic Process and Basic Schauder and Sobolev Estimates in the Theory of Parabolic Equations

Science.gov (United States)

Krylov, N. V.; Priola, E.

2017-09-01

We show, among other things, how knowing Schauder or Sobolev-space estimates for the one-dimensional heat equation allows one to derive their multidimensional analogs for equations with coefficients depending only on the time variable with the same constants as in the case of the one-dimensional heat equation. The method is quite general and is based on using the Poisson stochastic process. It also applies to equations involving non-local operators. It looks like no other methods are available at this time and it is a very challenging problem to find a purely analytical approach to proving such results.

Statistical shape analysis using 3D Poisson equation--A quantitatively validated approach.

Science.gov (United States)

Gao, Yi; Bouix, Sylvain

2016-05-01

Statistical shape analysis has been an important area of research with applications in biology, anatomy, neuroscience, agriculture, paleontology, etc. Unfortunately, the proposed methods are rarely quantitatively evaluated, and as shown in recent studies, when they are evaluated, significant discrepancies exist in their outputs. In this work, we concentrate on the problem of finding the consistent location of deformation between two population of shapes. We propose a new shape analysis algorithm along with a framework to perform a quantitative evaluation of its performance. Specifically, the algorithm constructs a Signed Poisson Map (SPoM) by solving two Poisson equations on the volumetric shapes of arbitrary topology, and statistical analysis is then carried out on the SPoMs. The method is quantitatively evaluated on synthetic shapes and applied on real shape data sets in brain structures. Copyright © 2016 Elsevier B.V. All rights reserved.

Anomalous magnon Nernst effect of topological magnonic materials

Science.gov (United States)

Wang, X. S.; Wang, X. R.

2018-05-01

The magnon transport driven by a thermal gradient in a perpendicularly magnetized honeycomb lattice is studied. The system with the nearest-neighbor pseudodipolar interaction and the next-nearest-neighbor Dzyaloshinskii–Moriya interaction has various topologically nontrivial phases. When an in-plane thermal gradient is applied, a transverse in-plane magnon current is generated. This phenomenon is termed as the anomalous magnon Nernst effect that closely resembles the anomalous Nernst effect for an electronic system. The anomalous magnon Nernst coefficient and its sign are determined by the magnon Berry curvature distributions in the momentum space and magnon populations in the magnon bands. We predict a temperature-induced sign reversal in anomalous magnon Nernst effect under certain conditions.

Vectorized Fokker-Planck package for the CRAY-1

International Nuclear Information System (INIS)

McCoy, M.G.; Mirin, A.A.; Killeen, J.

1979-08-01

A program for the solution of the time-dependent, two dimensional, nonlinear, multi-species Fokker-Planck equation is described. The programming is written such that the loop structure is highly vectorizable on the CRAY FORTRAN Compiler. A brief discussion of the Fokker-Planck equation itself is followed by a description of the procedure developed to solve the equation efficiently. The Fokker-Planck equation is a second order partial differential equation whose coefficients depend upon moments of the distribution functions. Both the procedure for the calculation of these coefficients and the procedure for the time advancement of the equation itself must be done efficiently if significant overall time saving is to result. The coefficients are calculated in a series of nested loops, while time advancement is accomplished by a choice of either a splitting or an ADI technique. Overall, timing tests show that the vectorized CRAY program realizes up to a factor of 12 advantage over an optimized CDC-7600 program and up to a factor of 365 over a non-vectorized version of the same program on the CRAY

Poisson hierarchy of discrete strings

International Nuclear Information System (INIS)

Ioannidou, Theodora; Niemi, Antti J.

2016-01-01

The Poisson geometry of a discrete string in three dimensional Euclidean space is investigated. For this the Frenet frames are converted into a spinorial representation, the discrete spinor Frenet equation is interpreted in terms of a transfer matrix formalism, and Poisson brackets are introduced in terms of the spinor components. The construction is then generalised, in a self-similar manner, into an infinite hierarchy of Poisson algebras. As an example, the classical Virasoro (Witt) algebra that determines reparametrisation diffeomorphism along a continuous string, is identified as a particular sub-algebra, in the hierarchy of the discrete string Poisson algebra. - Highlights: • Witt (classical Virasoro) algebra is derived in the case of discrete string. • Infinite dimensional hierarchy of Poisson bracket algebras is constructed for discrete strings. • Spinor representation of discrete Frenet equations is developed.

Poisson hierarchy of discrete strings

Energy Technology Data Exchange (ETDEWEB)

Ioannidou, Theodora, E-mail: ti3@auth.gr [Faculty of Civil Engineering, School of Engineering, Aristotle University of Thessaloniki, 54249, Thessaloniki (Greece); Niemi, Antti J., E-mail: Antti.Niemi@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 803, S-75108, Uppsala (Sweden); Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F37200, Tours (France); Department of Physics, Beijing Institute of Technology, Haidian District, Beijing 100081 (China)

2016-01-28

The Poisson geometry of a discrete string in three dimensional Euclidean space is investigated. For this the Frenet frames are converted into a spinorial representation, the discrete spinor Frenet equation is interpreted in terms of a transfer matrix formalism, and Poisson brackets are introduced in terms of the spinor components. The construction is then generalised, in a self-similar manner, into an infinite hierarchy of Poisson algebras. As an example, the classical Virasoro (Witt) algebra that determines reparametrisation diffeomorphism along a continuous string, is identified as a particular sub-algebra, in the hierarchy of the discrete string Poisson algebra. - Highlights: • Witt (classical Virasoro) algebra is derived in the case of discrete string. • Infinite dimensional hierarchy of Poisson bracket algebras is constructed for discrete strings. • Spinor representation of discrete Frenet equations is developed.

Fokker-Planck equation of the reduced Wigner function associated to an Ohmic quantum Langevin dynamics

Science.gov (United States)

Colmenares, Pedro J.

2018-05-01

This article has to do with the derivation and solution of the Fokker-Planck equation associated to the momentum-integrated Wigner function of a particle subjected to a harmonic external field in contact with an ohmic thermal bath of quantum harmonic oscillators. The strategy employed is a simplified version of the phenomenological approach of Schramm, Jung, and Grabert of interpreting the operators as c numbers to derive the quantum master equation arising from a twofold transformation of the Wigner function of the entire phase space. The statistical properties of the random noise comes from the integral functional theory of Grabert, Schramm, and Ingold. By means of a single Wigner transformation, a simpler equation than that mentioned before is found. The Wigner function reproduces the known results of the classical limit. This allowed us to rewrite the underdamped classical Langevin equation as a first-order stochastic differential equation with time-dependent drift and diffusion terms.

Beyond the Nernst-limit with dual-gate ZnO ion-sensitive field-effect transistors

NARCIS (Netherlands)

Spijkman, M.; Smits, E.C.P.; Cillessen, J.F.M.; Biscarini, F.; Blom, P.W.M.; Leeuw, D.M. de

2011-01-01

The sensitivity of conventional ion-sensitive field-effect transistors (ISFETs) is limited to 59 mV/pH, which is the maximum detectable change in electrochemical potential according to the Nernst equation. Here we demonstrate a transducer based on a ZnO dual-gate field-effect transistor that

Relative and Absolute Error Control in a Finite-Difference Method Solution of Poisson's Equation

Science.gov (United States)

Prentice, J. S. C.

2012-01-01

An algorithm for error control (absolute and relative) in the five-point finite-difference method applied to Poisson's equation is described. The algorithm is based on discretization of the domain of the problem by means of three rectilinear grids, each of different resolution. We discuss some hardware limitations associated with the algorithm,…

Numerical simulation of the electro convective onset and complex flows of dielectric liquid in an annulus

Energy Technology Data Exchange (ETDEWEB)

Fernandes, Dolfred Vijay; Lee, Heon Deok; Alapati, Suresh; Suh, Yong Kweon [Dong A Univ., Busan (Korea, Republic of)

2012-12-15

We conducted a numerical study on the onset of electro-convection as well as the complex flow phenomena of dielectric liquid subjected to unipolar autonomous charge injection in the annular gap between two concentric circular cylindrical electrodes. The Nernst Planck equations governing the charge density transport, the Poisson equation for the electric potential and the Navier Stokes equations for the fluid flow are solved numerically using the finite volume method. The developed code is validated by comparing the critical stability parameter values for the onset of electro convection with those obtained from the linear stability analysis. We identify in a parameter space the stable hydrostatic state and the electro convection state. The electro convection is again divided into three regimes: stationary, oscillatory and chaotic. For inner cylinder radius 1.0, i r {>=} we observed an increase in the number of charged plumes and vortex pairs with stability parameter T before the electro convection becomes chaotic. For outer injection, although the onset of electroconvection starts at T higher than the inner injection, the onset of chaotic motion occurs at lower T.

A high order multi-resolution solver for the Poisson equation with application to vortex methods

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Spietz, Henrik Juul; Walther, Jens Honore

A high order method is presented for solving the Poisson equation subject to mixed free-space and periodic boundary conditions by using fast Fourier transforms (FFT). The high order convergence is achieved by deriving mollified Green’s functions from a high order regularization function which...

A Lie-admissible method of integration of Fokker-Planck equations with non-linear coefficients (exact and numerical solutions)

International Nuclear Information System (INIS)

Fronteau, J.; Combis, P.

1984-08-01

A Lagrangian method is introduced for the integration of non-linear Fokker-Planck equations. Examples of exact solutions obtained in this way are given, and also the explicit scheme used for the computation of numerical solutions. The method is, in addition, shown to be of a Lie-admissible type

A vectorized Poisson solver over a spherical shell and its application to the quasi-geostrophic omega-equation

Science.gov (United States)

Mullenmeister, Paul

1988-01-01

The quasi-geostrophic omega-equation in flux form is developed as an example of a Poisson problem over a spherical shell. Solutions of this equation are obtained by applying a two-parameter Chebyshev solver in vector layout for CDC 200 series computers. The performance of this vectorized algorithm greatly exceeds the performance of its scalar analog. The algorithm generates solutions of the omega-equation which are compared with the omega fields calculated with the aid of the mass continuity equation.

A Generalized FDM for solving the Poisson's Equation on 3D Irregular Domains

Directory of Open Access Journals (Sweden)

J. Izadian

2014-01-01

Full Text Available In this paper a new method for solving the Poisson's equation with Dirichlet conditions on irregular domains is presented. For this purpose a generalized finite differences method is applied for numerical differentiation on irregular meshes. Three examples on cylindrical and spherical domains are considered. The numerical results are compared with analytical solution. These results show the performance and efficiency of the proposed method.

Interpreting equilibrium-conductivity and conductivity-relaxation measurements to establish thermodynamic and transport properties for multiple charged defect conducting ceramics.

Science.gov (United States)

Zhu, Huayang; Ricote, Sandrine; Coors, W Grover; Kee, Robert J

2015-01-01

A model-based interpretation of measured equilibrium conductivity and conductivity relaxation is developed to establish thermodynamic, transport, and kinetics parameters for multiple charged defect conducting (MCDC) ceramic materials. The present study focuses on 10% yttrium-doped barium zirconate (BZY10). In principle, using the Nernst-Einstein relationship, equilibrium conductivity measurements are sufficient to establish thermodynamic and transport properties. However, in practice it is difficult to establish unique sets of properties using equilibrium conductivity alone. Combining equilibrium and conductivity-relaxation measurements serves to significantly improve the quantitative fidelity of the derived material properties. The models are developed using a Nernst-Planck-Poisson (NPP) formulation, which enables the quantitative representation of conductivity relaxations caused by very large changes in oxygen partial pressure.

A Fortran program (RELAX3D) to solve the 3 dimensional Poisson (Laplace) equation

International Nuclear Information System (INIS)

Houtman, H.; Kost, C.J.

1983-09-01

RELAX3D is an efficient, user friendly, interactive FORTRAN program which solves the Poisson (Laplace) equation Λ 2 =p for a general 3 dimensional geometry consisting of Dirichlet and Neumann boundaries approximated to lie on a regular 3 dimensional mesh. The finite difference equations at these nodes are solved using a successive point-iterative over-relaxation method. A menu of commands, supplemented by HELP facility, controls the dynamic loading of the subroutine describing the problem case, the iterations to converge to a solution, and the contour plotting of any desired slices, etc

Response to Comment on 'On Higher-Order Corrections to Gyrokinetic Vlasov-Poisson Equations in the Long Wavelength Limit [Phys. Plasmas 16,044506 (2009)]'

International Nuclear Information System (INIS)

Lee, W.W.; Kolesnikov, R.A.

2009-01-01

We show in this Response that the nonlinear Poisson's equation in our original paper derived from the drift kinetic approach can be verified by using the nonlinear gyrokinetic Poisson's equation of Dubin et al. (Phys. Fluids 26, 3524 (1983)). This nonlinear contribution in φ 2 is indeed of the order of k # perpendicular# 4 in the long wavelength limit and remains finite for zero ion temperature, in contrast to the nonlinear term by Parra and Catto (Plasma Phys. Control. Fusion 50, 065014 (2008)), which is of the order of k # perpendicular# 2 and diverges for T i → 0. For comparison, the leading term for the gyrokinetic Poisson's equation in this limit is of the order of k # perpendicular# 2 φ.

Truncated Painleve expansion: Tanh-traveling wave solutions and reduction of sine-Poisson equation to a quadrature for stationary and nonstationary three-dimensional collisionless cold plasma

International Nuclear Information System (INIS)

Ibrahim, R. S.; El-Kalaawy, O. H.

2006-01-01

The relativistic nonlinear self-consistent equations for a collisionless cold plasma with stationary ions [R. S. Ibrahim, IMA J. Appl. Math. 68, 523 (2003)] are extended to 3 and 3+1 dimensions. The resulting system of equations is reduced to the sine-Poisson equation. The truncated Painleve expansion and reduction of the partial differential equation to a quadrature problem (RQ method) are described and applied to obtain the traveling wave solutions of the sine-Poisson equation for stationary and nonstationary equations in 3 and 3+1 dimensions describing the charge-density equilibrium configuration model

Modeling water flux and salt rejection of mesoporous γ-alumina and microporous organosilica membranes

NARCIS (Netherlands)

Farsi, A.; Boffa, V.; Qureshi, H.F.; Nijmeijer, Arian; Winnubst, Aloysius J.A.; Lykkegaard Christensen, M.

2014-01-01

The water and ion transport through a mesoporous γ-alumina membrane and a microporous organosilica membrane was simulated using the extended Nernst Planck equation combined with models for Donnan, steric and dielectric interfacial exclusion mechanisms. Due to the surface charge within the pore, the

Radiation effect of gate controlled lateral PNP BJTs

International Nuclear Information System (INIS)

Xi Shanbin; Zhou Dong; Lu Wu; Ren Diyuan; Wen Lin; Sun Jing; Wang Zhikuan

2012-01-01

Design and fabricate a new test structure of bipolar device: the gate controlled later PNP bipolar transistor (GCLPNP BJT), then sealed it together with the normal lateral PNP bipolar transistor which is made under the same manufacture process. Then 60 Co-γ radiation effects and annealing behaviors of these two structures are investigated. The results show that the response about base current, collector current, access base current and normalized current gain of GCLPNP bipolar transistor are almost identical to the normal one. Radiation induced defects in the GCLPNP bipolar transistor is separated quantitatively. Studying on the quantitative change of radiation induced defects in the domestic gate controlled bipolar transistor should be a useful way to research the change of radiation induced charges of normal PNP bipolar transistor. (authors)

Efficient statistically accurate algorithms for the Fokker-Planck equation in large dimensions

Science.gov (United States)

Chen, Nan; Majda, Andrew J.

2018-02-01

Solving the Fokker-Planck equation for high-dimensional complex turbulent dynamical systems is an important and practical issue. However, most traditional methods suffer from the curse of dimensionality and have difficulties in capturing the fat tailed highly intermittent probability density functions (PDFs) of complex systems in turbulence, neuroscience and excitable media. In this article, efficient statistically accurate algorithms are developed for solving both the transient and the equilibrium solutions of Fokker-Planck equations associated with high-dimensional nonlinear turbulent dynamical systems with conditional Gaussian structures. The algorithms involve a hybrid strategy that requires only a small number of ensembles. Here, a conditional Gaussian mixture in a high-dimensional subspace via an extremely efficient parametric method is combined with a judicious non-parametric Gaussian kernel density estimation in the remaining low-dimensional subspace. Particularly, the parametric method provides closed analytical formulae for determining the conditional Gaussian distributions in the high-dimensional subspace and is therefore computationally efficient and accurate. The full non-Gaussian PDF of the system is then given by a Gaussian mixture. Different from traditional particle methods, each conditional Gaussian distribution here covers a significant portion of the high-dimensional PDF. Therefore a small number of ensembles is sufficient to recover the full PDF, which overcomes the curse of dimensionality. Notably, the mixture distribution has significant skill in capturing the transient behavior with fat tails of the high-dimensional non-Gaussian PDFs, and this facilitates the algorithms in accurately describing the intermittency and extreme events in complex turbulent systems. It is shown in a stringent set of test problems that the method only requires an order of O (100) ensembles to successfully recover the highly non-Gaussian transient PDFs in up to 6

Efficient positive, conservative, Maxwellian preserving and implicit difference schemes for the 1-D isotropic Fokker-Planck-Landau equation; Schemas positifs, implicites, conservant l'energie et les etats d'equilibre pour l'equation de Fokker-Planck-Landau isotrope

Energy Technology Data Exchange (ETDEWEB)

Buet, Ch. [CEA Bruyeres-le-Chatel, Dept. Sciences de la Simulation et de l' Information, Service Numerique Environnement et Constantes, 91 (France); Le Thanh, K.C. [CEA Bruyeres-le-Chatel, Service Physique des Plasmas et Electromagnetisme, 91 (France). Dept. de Physique Theorique et Appliquee

2008-07-01

The aim of this paper is to describe the discretization of the Fokker-Planck-Landau (FPL) collision term in the isotropic case, which models the self-collision for the electrons when they are totally isotropized by heavy particles background such as ions. The discussion focuses on schemes, which could preserve positivity, mass, energy and Maxwellian equilibrium. The Chang and Cooper method is widely used by plasma's physicists for the FPL equation (and for Fokker-Planck type equations). We present a new variant that is both positive and conservative contrary to the existing one's. We propose also a non Chang and Cooper 'type scheme on non-uniform grid, which is also both positive, conservative and equilibrium state preserving contrary to existing one's. The case of Coulombian potential is emphasized. We address also the problem of the time discretization. In particular we show how to recast some implicit methods to get band diagonal system and to solve it by direct method with a linear cost. (authors)

Geometric discretization of the multidimensional Dirac delta distribution - Application to the Poisson equation with singular source terms

Science.gov (United States)

Egan, Raphael; Gibou, Frédéric

2017-10-01

We present a discretization method for the multidimensional Dirac distribution. We show its applicability in the context of integration problems, and for discretizing Dirac-distributed source terms in Poisson equations with constant or variable diffusion coefficients. The discretization is cell-based and can thus be applied in a straightforward fashion to Quadtree/Octree grids. The method produces second-order accurate results for integration. Superlinear convergence is observed when it is used to model Dirac-distributed source terms in Poisson equations: the observed order of convergence is 2 or slightly smaller. The method is consistent with the discretization of Dirac delta distribution for codimension one surfaces presented in [1,2]. We present Quadtree/Octree construction procedures to preserve convergence and present various numerical examples, including multi-scale problems that are intractable with uniform grids.

A first-principles linear response description of the spin Nernst effect

OpenAIRE

Wimmer, S.; Ködderitzsch, D.; Chadova, K.; Ebert, H.

2013-01-01

A first-principles description of the spin Nernst effect, denoting the occurrence of a transverse spin current due to a temperature gradient, is presented. The approach, based on an extension to the Kubo-Streda equation for spin transport, supplies in particular the formal basis for investigations of diluted as well as concentrated alloys. Results for corresponding applications to the alloy system Au-Cu give the intrinsic and extrinsic contributions to the relevant transport coefficients. Usi...

Solution of the Boltzmann-Fokker-Planck transport equation using exponential nodal schemes; Solucion de la ecuacion de transporte de Boltzmann-Fokker-Planck usando esquemas nodales exponenciales

Energy Technology Data Exchange (ETDEWEB)

Ortega J, R.; Valle G, E. del [IPN-ESFM, 07738 Mexico D.F. (Mexico)]. e-mail: roj@correo.azc.uam.mx

2003-07-01

There are carried out charge and energy calculations deposited due to the interaction of electrons with a plate of a certain material, solving numerically the electron transport equation for the Boltzmann-Fokker-Planck approach of first order in plate geometry with a computer program denominated TEOD-NodExp (Transport of Electrons in Discreet Ordinates, Nodal Exponentials), using the proposed method by the Dr. J. E. Morel to carry out the discretization of the variable energy and several spatial discretization schemes, denominated exponentials nodal. It is used the Fokker-Planck equation since it represents an approach of the Boltzmann transport equation that is been worth whenever it is predominant the dispersion of small angles, that is to say, resulting dispersion in small dispersion angles and small losses of energy in the transport of charged particles. Such electrons could be those that they face with a braking plate in a device of thermonuclear fusion. In the present work its are considered electrons of 1 MeV that impact isotropically on an aluminum plate. They were considered three different thickness of plate that its were designated as problems 1, 2 and 3. In the calculations it was used the discrete ordinate method S{sub 4} with expansions of the dispersion cross sections until P{sub 3} order. They were considered 25 energy groups of uniform size between the minimum energy of 0.1 MeV and the maximum of 1.0 MeV; the one spatial intervals number it was considered variable and it was assigned the values of 10, 20 and 30. (Author)

Discrete maximum principle for Poisson equation with mixed boundary conditions solved by hp-FEM

Czech Academy of Sciences Publication Activity Database

Vejchodský, Tomáš; Šolín, P.

2009-01-01

Roč. 1, č. 2 (2009), s. 201-214 ISSN 2070-0733 R&D Projects: GA AV ČR IAA100760702; GA ČR(CZ) GA102/07/0496; GA ČR GA102/05/0629 Institutional research plan: CEZ:AV0Z10190503 Keywords : discrete maximum principle * hp-FEM * Poisson equation * mixed boundary conditions Subject RIV: BA - General Mathematics

SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

Science.gov (United States)

Xie, Yang; Ying, Jinyong; Xie, Dexuan

2017-03-30

SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Optimal choice of pH for toxicity and bioaccumulation studies of ionizing organic chemicals

DEFF Research Database (Denmark)

Rendal, Cecilie; Kusk, Kresten Ole; Trapp, Stefan

2011-01-01

a dynamic flux model based on the Fick-Nernst-Planck diffusion equation known as the cell model. The cell model predicts that bases with delocalized charges may in some cases show declining bioaccumulation with increasing pH. Little information is available for amphoteric and zwitterionic compounds; however...

Multiscale response of ionic systems to a spatially varying electric field

DEFF Research Database (Denmark)

Hansen, Jesper Schmidt

2017-01-01

In this paper the response of ionic systems subjected to a spatially varying electric field is studied. Following the Nernst-Planck equation, two forces driving the mass flux are present, namely, the concentration gradient and the electric potential gradient. The mass flux due to the concentratio...

Theoretical background and implementation of the finite element method for multi-dimensional Fokker-Planck equation analysis

Czech Academy of Sciences Publication Activity Database

Král, Radomil; Náprstek, Jiří

2017-01-01

Roč. 113, November (2017), s. 54-75 ISSN 0965-9978 R&D Projects: GA ČR(CZ) GP14-34467P; GA ČR(CZ) GA15-01035S Institutional support: RVO:68378297 Keywords : Fokker-Planck equation * finite element method * simplex element * multi-dimensional problem * non-symmetric operator Subject RIV: JM - Building Engineering OBOR OECD: Mechanical engineering Impact factor: 3.000, year: 2016 https://www.sciencedirect.com/science/ article /pii/S0965997817301904

A novel multiphysic model for simulation of swelling equilibrium of ionized thermal-stimulus responsive hydrogels

Science.gov (United States)

Li, Hua; Wang, Xiaogui; Yan, Guoping; Lam, K. Y.; Cheng, Sixue; Zou, Tao; Zhuo, Renxi

2005-03-01

In this paper, a novel multiphysic mathematical model is developed for simulation of swelling equilibrium of ionized temperature sensitive hydrogels with the volume phase transition, and it is termed the multi-effect-coupling thermal-stimulus (MECtherm) model. This model consists of the steady-state Nernst-Planck equation, Poisson equation and swelling equilibrium governing equation based on the Flory's mean field theory, in which two types of polymer-solvent interaction parameters, as the functions of temperature and polymer-network volume fraction, are specified with or without consideration of the hydrogen bond interaction. In order to examine the MECtherm model consisting of nonlinear partial differential equations, a meshless Hermite-Cloud method is used for numerical solution of one-dimensional swelling equilibrium of thermal-stimulus responsive hydrogels immersed in a bathing solution. The computed results are in very good agreements with experimental data for the variation of volume swelling ratio with temperature. The influences of the salt concentration and initial fixed-charge density are discussed in detail on the variations of volume swelling ratio of hydrogels, mobile ion concentrations and electric potential of both interior hydrogels and exterior bathing solution.

General form of the Euler-Poisson-Darboux equation and application of the transmutation method

Directory of Open Access Journals (Sweden)

Elina L. Shishkina

2017-07-01

Full Text Available In this article, we find solution representations in the compact integral form to the Cauchy problem for a general form of the Euler-Poisson-Darboux equation with Bessel operators via generalized translation and spherical mean operators for all values of the parameter k, including also not studying before exceptional odd negative values. We use a Hankel transform method to prove results in a unified way. Under additional conditions we prove that a distributional solution is a classical one too. A transmutation property for connected generalized spherical mean is proved and importance of applying transmutation methods for differential equations with Bessel operators is emphasized. The paper also contains a short historical introduction on differential equations with Bessel operators and a rather detailed reference list of monographs and papers on mathematical theory and applications of this class of differential equations.

Stochastic foundations of undulatory transport phenomena: generalized Poisson-Kac processes—part III extensions and applications to kinetic theory and transport

Science.gov (United States)

Giona, Massimiliano; Brasiello, Antonio; Crescitelli, Silvestro

2017-08-01

This third part extends the theory of Generalized Poisson-Kac (GPK) processes to nonlinear stochastic models and to a continuum of states. Nonlinearity is treated in two ways: (i) as a dependence of the parameters (intensity of the stochastic velocity, transition rates) of the stochastic perturbation on the state variable, similarly to the case of nonlinear Langevin equations, and (ii) as the dependence of the stochastic microdynamic equations of motion on the statistical description of the process itself (nonlinear Fokker-Planck-Kac models). Several numerical and physical examples illustrate the theory. Gathering nonlinearity and a continuum of states, GPK theory provides a stochastic derivation of the nonlinear Boltzmann equation, furnishing a positive answer to the Kac’s program in kinetic theory. The transition from stochastic microdynamics to transport theory within the framework of the GPK paradigm is also addressed.

Intercalation Dynamics in Lithium-Ion Batteries

Science.gov (United States)

2009-09-01

tensor for species β; thus, the above is essentially a generalization of Fick’s first law and the Nernst -Planck equation . For non-conserved quantities...crystal of rechargeable-battery electrode materials. It is based on the Cahn-Hilliard equation coupled to reaction rate laws as boundary conditions to...regimes found in different limits of the governing equations . Further, I will present several new findings relevant to batteries Defect Interactions

Nernst effect in metals and superconductors: a review of concepts and experiments

International Nuclear Information System (INIS)

Behnia, Kamran; Aubin, Hervé

2016-01-01

The Nernst effect is the transverse electric field produced by a longitudinal thermal gradient in the presence of a magnetic field. At the beginning of this century, Nernst experiments on cuprates were analyzed assuming that: (i) the contribution of quasi-particles to the Nernst signal is negligible; and (ii) Gaussian superconducting fluctuations cannot produce a Nernst signal well above the critical temperature. Both these assumptions were contradicted by subsequent experiments. This paper reviews experiments documenting multiple sources of a Nernst signal, which, according to the Bridgman relation, measures the flow of transverse entropy caused by a longitudinal particle flow. Along the lines of Landauer’s approach to transport phenomena, the magnitude of the transverse magneto-thermoelectric response is linked to the quantum of thermoelectric conductance and a number of material-dependent length scales: the mean free path, the Fermi wavelength, the de Broglie thermal wavelength and the superconducting coherence length. Extremely mobile quasi-particles in dilute metals generate a widely-documented Nernst signal. Fluctuating Cooper pairs in the normal state of superconductors have been found to produce a detectable Nernst signal with an amplitude conforming to the Gaussian theory, first conceived by Ussishkin, Sondhi and Huse. In addition to these microscopic sources, mobile Abrikosov vortices, mesoscopic objects simultaneously carrying entropy and magnetic flux, can produce a sizeable Nernst response. Finally, in metals subject to a magnetic field strong enough to truncate the Fermi surface to a few Landau tubes, each exiting tube generates a peak in the Nernst response. The survey of these well-established sources of the Nernst signal is a helpful guide to identify the origin of the Nernst signal in other controversial cases. (review)

Analytic Approximation of the Solutions of Stochastic Differential Delay Equations with Poisson Jump and Markovian Switching

Directory of Open Access Journals (Sweden)

Hua Yang

2012-01-01

Full Text Available We are concerned with the stochastic differential delay equations with Poisson jump and Markovian switching (SDDEsPJMSs. Most SDDEsPJMSs cannot be solved explicitly as stochastic differential equations. Therefore, numerical solutions have become an important issue in the study of SDDEsPJMSs. The key contribution of this paper is to investigate the strong convergence between the true solutions and the numerical solutions to SDDEsPJMSs when the drift and diffusion coefficients are Taylor approximations.

An approximate factorization procedure for solving nine-point elliptic difference equations. Application for a fast 2-D relativistic Fokker-Planck solver

Energy Technology Data Exchange (ETDEWEB)

Peysson, Y. [Association Euratom-CEA, CEA Grenoble, 38 (France). Dept. de Recherches sur la Fusion Controlee; Choucri, M. [Centre Canadien de Fusion Magnetique, Varennes, PQ (Canada)

1997-09-01

A full implicit numerical procedure based on the use of a nine-point difference operator is presented to solve the two dimensional (2{sub D}) relativistic Fokker-Planck equation for the current drive problem and synergetic effects between the lower hybrid and the electron cyclotron waves in tokamaks. As compared to the standard approach based on the use of a five-point difference operator [M. Shoucri, I. Shkarofsky, Comput. Phys. Comm. 82 (1994) 287], the convergence rate towards the steady state solution may be significantly enhanced with no loss of accuracy on the distribution function. Moreover, it is shown that the numerical stability may be strongly improved without a large degradation of the CPU time consumption as in the five-point scheme, making this approach very attractive for a fast solution of the 2-D Fokker-Planck equation on a fine grid in conjunction with other numerical codes for realistic plasma simulations. This new algorithm, based on an approximate matrix factorization technique, may be applied to all numerical problems with large sets of equations which involve nine-point difference operators. (author) 21 refs.

An approximate factorization procedure for solving nine-point elliptic difference equations. Application for a fast 2-D relativistic Fokker-Planck solver

International Nuclear Information System (INIS)

Peysson, Y.

1997-09-01

A full implicit numerical procedure based on the use of a nine-point difference operator is presented to solve the two dimensional (2 D ) relativistic Fokker-Planck equation for the current drive problem and synergetic effects between the lower hybrid and the electron cyclotron waves in tokamaks. As compared to the standard approach based on the use of a five-point difference operator [M. Shoucri, I. Shkarofsky, Comput. Phys. Comm. 82 (1994) 287], the convergence rate towards the steady state solution may be significantly enhanced with no loss of accuracy on the distribution function. Moreover, it is shown that the numerical stability may be strongly improved without a large degradation of the CPU time consumption as in the five-point scheme, making this approach very attractive for a fast solution of the 2-D Fokker-Planck equation on a fine grid in conjunction with other numerical codes for realistic plasma simulations. This new algorithm, based on an approximate matrix factorization technique, may be applied to all numerical problems with large sets of equations which involve nine-point difference operators. (author)

Diffusion coefficients of Fokker-Planck equation for rotating dust grains in a fusion plasma

Science.gov (United States)

Bakhtiyari-Ramezani, M.; Mahmoodi, J.; Alinejad, N.

2015-11-01

In the fusion devices, ions, H atoms, and H2 molecules collide with dust grains and exert stochastic torques which lead to small variations in angular momentum of the grain. By considering adsorption of the colliding particles, thermal desorption of H atoms and normal H2 molecules, and desorption of the recombined H2 molecules from the surface of an oblate spheroidal grain, we obtain diffusion coefficients of the Fokker-Planck equation for the distribution function of fluctuating angular momentum. Torque coefficients corresponding to the recombination mechanism show that the nonspherical dust grains may rotate with a suprathermal angular velocity.

Steady state solution of the Fokker-Planck equation combined with unidirectional quasilinear diffusion under detailed balance conditions

International Nuclear Information System (INIS)

Hizanidis, K.

1984-04-01

The relativistic collisional Fokker-Planck equation combined with an externally imposed unidirectional quasilinear (rf) diffusion is solved for arbitrary values of rf diffusion coefficient under conditions of detailed balance of the staionary joint distribution involved. The detailed balance condition imposes a restriction on the functional form of the quasilinear diffusion coefficient which might be associated with the existence of a saturated spectrum of fluctuation in a quasilinearly rf-driven plasma

The Fractional Poisson Process and the Inverse Stable Subordinator

OpenAIRE

Meerschaert, Mark; Nane, Erkan; Vellaisamy, P.

2011-01-01

The fractional Poisson process is a renewal process with Mittag-Leffler waiting times. Its distributions solve a time-fractional analogue of the Kolmogorov forward equation for a Poisson process. This paper shows that a traditional Poisson process, with the time variable replaced by an independent inverse stable subordinator, is also a fractional Poisson process. This result unifies the two main approaches in the stochastic theory of time-fractional diffusion equations. The equivalence extend...

Singular Poisson tensors

International Nuclear Information System (INIS)

Littlejohn, R.G.

1982-01-01

The Hamiltonian structures discovered by Morrison and Greene for various fluid equations were obtained by guessing a Hamiltonian and a suitable Poisson bracket formula, expressed in terms of noncanonical (but physical) coordinates. In general, such a procedure for obtaining a Hamiltonian system does not produce a Hamiltonian phase space in the usual sense (a symplectic manifold), but rather a family of symplectic manifolds. To state the matter in terms of a system with a finite number of degrees of freedom, the family of symplectic manifolds is parametrized by a set of Casimir functions, which are characterized by having vanishing Poisson brackets with all other functions. The number of independent Casimir functions is the corank of the Poisson tensor J/sup ij/, the components of which are the Poisson brackets of the coordinates among themselves. Thus, these Casimir functions exist only when the Poisson tensor is singular

Towards understanding the E. coli PNP binding mechanism and FRET absence between E. coli PNP and formycin A.

Science.gov (United States)

Prokopowicz, Małgorzata; Greń, Bartosz; Cieśla, Joanna; Kierdaszuk, Borys

2017-11-01

The aim of this study is threefold: (1) augmentation of the knowledge of the E. coli PNP binding mechanism; (2) explanation of the previously observed 'lack of FRET' phenomenon and (3) an introduction of the correction (modified method) for FRET efficiency calculation in the PNP-FA complexes. We present fluorescence studies of the two E. coli PNP mutants (F159Y and F159A) with formycin A (FA), that indicate that the aromatic amino acid is indispensable in the nucleotide binding, additional hydroxyl group at position 159 probably enhances the strength of binding and that the amino acids pair 159-160 has a great impact on the spectroscopic properties of the enzyme. The experiments were carried out in hepes and phosphate buffers, at pH7 and 8.3. Two methods, a conventional and a modified one, that utilizes the dissociation constant, for calculations of the energy transfer efficiency (E) and the acceptor-to-donor distance (r) between FA and the Tyr (energy donor) were employed. Total difference spectra were calculated for emission spectra (λ ex 280nm, 295nm, 305nm and 313nm) for all studied systems. Time-resolved techniques allowed to conclude the existence of a specific structure formed by amino acids at positions 159 and 160. The results showed an unexpected pattern change of FRET in the mutants, when compared to the wild type enzyme and a probable presence of a structure created between 159 and 160 residue, that might influence the binding efficiency. Additionally, we confirmed the indispensable role of the modification of the FRET efficiency (E) calculation on the fraction of enzyme saturation in PNP-FA systems. Copyright © 2017 Elsevier B.V. All rights reserved.

A discontinuous Poisson-Boltzmann equation with interfacial jump: homogenisation and residual error estimate.

Science.gov (United States)

Fellner, Klemens; Kovtunenko, Victor A

2016-01-01

A nonlinear Poisson-Boltzmann equation with inhomogeneous Robin type boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic multiphase medium with dilute solid particles. The key issue stems from interfacial jumps, which necessitate discontinuous solutions to the problem. Based on variational techniques, we derive the homogenisation of the discontinuous problem and establish a rigorous residual error estimate up to the first-order correction.

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

Science.gov (United States)

Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

2018-03-13

The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

Pnp gene modification for improved xylose utilization in Zymomonas

Science.gov (United States)

Caimi, Perry G G; Qi, Min; Tao, Luan; Viitanen, Paul V; Yang, Jianjun

2014-12-16

The endogenous pnp gene encoding polynucleotide phosphorylase in the Zymomonas genome was identified as a target for modification to provide improved xylose utilizing cells for ethanol production. The cells are in addition genetically modified to have increased expression of ribose-5-phosphate isomerase (RPI) activity, as compared to cells without this genetic modification, and are not limited in xylose isomerase activity in the absence of the pnp modification.

Boltzmann-Fokker-Planck calculations using standard discrete-ordinates codes

International Nuclear Information System (INIS)

Morel, J.E.

1987-01-01

The Boltzmann-Fokker-Planck (BFP) equation can be used to describe both neutral and charged-particle transport. Over the past several years, the author and several collaborators have developed methods for representing Fokker-Planck operators with standard multigroup-Legendre cross-section data. When these data are input to a standard S/sub n/ code such as ONETRAN, the code actually solves the Boltzmann-Fokker-Planck equation rather than the Boltzmann equation. This is achieved wihout any modification to the S/sub n/ codes. Because BFP calculations can be more demanding from a numerical viewpoint than standard neutronics calculations, we have found it useful to implement new quadrature methods ad convergence acceleration methods in the standard discrete-ordinates code, ONETRAN. We discuss our BFP cross-section representation techniques, our improved quadrature and acceleration techniques, and present results from BFP coupled electron-photon transport calculations performed with ONETRAN. 19 refs., 7 figs

Ion transport in thin cell electrodeposition: modelling three-ion electrolytes in dense branched morphology under constant voltage and current conditions

Energy Technology Data Exchange (ETDEWEB)

Marshall, G. [Courant Institute of Mathematical Sciences, New York University, New York, NY 10012 (United States) and Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina)]. E-mail: marshalg@mail.retina.ar; Molina, F.V. [INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Soba, A. [Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina)

2005-05-30

Electrochemical deposition (ECD) and spatially coupled bipolar electrochemistry (SCBE) experiments in thin-layer cells are known to produce complex ion transport patterns concomitantly with the growth of dendrite-like structures. Here we present a macroscopic model of ECD and SCBE with a three-ion electrolyte in conditions of dense branched morphology. The model describes ion transport and deposit growth through the one-dimensional Nernst-Planck equations for ion transport, the Poisson equation for the electric field and, for ECD, a growth law for deposit evolution. We present numerical simulations for typical electrochemical deposition experiments: dense branched morphology in ECD and the incubation period in SCBE. In ECD the model predicts cation, anion and proton concentration profiles, electric field variations and deposit growth speed, that are in qualitative agreement with experiments; the predicted evolution and collision of the deposit and proton fronts reveal a time scaling close to those observed in experiments. In SCBE, the model predicts that the inverse of the incubation time scales linearly with the applied voltage. Such behaviour was observed in experiments.

Solution of the Fokker-Planck equation with a logarithmic potential and mixed eigenvalue spectrum

Science.gov (United States)

Guarnieri, F.; Moon, W.; Wettlaufer, J. S.

2017-09-01

Motivated by a problem in climate dynamics, we investigate the solution of a Bessel-like process with a negative constant drift, described by a Fokker-Planck equation with a potential V (x ) =-[b ln(x ) +a x ] , for b >0 and a finance. The Bessel-like process we consider can be solved by seeking solutions through an expansion into a complete set of eigenfunctions. The associated imaginary-time Schrödinger equation exhibits a mix of discrete and continuous eigenvalue spectra, corresponding to the quantum Coulomb potential describing the bound states of the hydrogen atom. We present a technique to evaluate the normalization factor of the continuous spectrum of eigenfunctions that relies solely upon their asymptotic behavior. We demonstrate the technique by solving the Brownian motion problem and the Bessel process both with a constant negative drift. We conclude with a comparison to other analytical methods and with numerical solutions.

Poisson solvers for self-consistent multi-particle simulations

International Nuclear Information System (INIS)

Qiang, J; Paret, S

2014-01-01

Self-consistent multi-particle simulation plays an important role in studying beam-beam effects and space charge effects in high-intensity beams. The Poisson equation has to be solved at each time-step based on the particle density distribution in the multi-particle simulation. In this paper, we review a number of numerical methods that can be used to solve the Poisson equation efficiently. The computational complexity of those numerical methods will be O(N log(N)) or O(N) instead of O(N2), where N is the total number of grid points used to solve the Poisson equation

Quasistationary model of high-current relativistic electron beam. 1. Exact solution of Poisson equations

International Nuclear Information System (INIS)

Brenner, S.E.; Gandyl', E.M.; Podkopaev, A.P.

1995-01-01

The dynamics of high-current relativistic electron beam moving trough the cylindrical drift space has been modelled by the large particles, the shape of which allows to solve the Poisson equations exactly, and in such a way to avoid the linearization being usually used in those problems. The expressions for the components of own electric field of electron beam passing through the cylindrical drift space have been obtained. (author). 11 refs., 1 fig

Poisson equations of rotational motion for a rigid triaxial body with application to a tumbling artificial satellite

Science.gov (United States)

Liu, J. J. F.; Fitzpatrick, P. M.

1975-01-01

A mathematical model is developed for studying the effects of gravity gradient torque on the attitude stability of a tumbling triaxial rigid satellite. Poisson equations are used to investigate the rotation of the satellite (which is in elliptical orbit about an attracting point mass) about its center of mass. An averaging method is employed to obtain an intermediate set of differential equations for the nonresonant, secular behavior of the osculating elements which describe the rotational motions of the satellite, and the averaged equations are then integrated to obtain long-term secular solutions for the osculating elements.

Geometrical contribution to the anomalous Nernst effect in TbFeCo thin films

Science.gov (United States)

Ando, Ryo; Komine, Takashi

2018-05-01

The geometrical contribution to the anomalous Nernst effect in magnetic thin films was experimentally investigated by varying the aspect ratios and electrode configurations. The bar-type electrode configuration induces a short-circuit current near both edges of electrodes and decreases the effective Nernst voltage, while the point-contact (PC) electrode exploits the intrinsic Nernst voltage. In a sample with PC electrodes, as the sample width along the transverse direction of the thermal flow increases, the Nernst voltage increases monotonically. Thus, a much wider element with PC electrodes enables us to bring out a larger Nernst voltage by utilizing perpendicularly magnetized thin films.

Proof of the path integral representation of the nonlinear Fokker-Planck equation by means of Fourier series

International Nuclear Information System (INIS)

Dekker, H.

1978-01-01

The lagrangian for the action occurring in the path integral solution of the nonlinear Fokker-Planck equation with constant diffusion function is derived by means of a straightforward Fourier series analysis. In this manner the path between the prepoint and the postpoint in the short time propagator is not restricted a priori to the usually considered straight line. Earlier results by Graham, Stratonovich, Horsthemke and Back, and the author's are recovered and thus put on much safer ground. (Auth.)

Multivariate fractional Poisson processes and compound sums

OpenAIRE

Beghin, Luisa; Macci, Claudio

2015-01-01

In this paper we present multivariate space-time fractional Poisson processes by considering common random time-changes of a (finite-dimensional) vector of independent classical (non-fractional) Poisson processes. In some cases we also consider compound processes. We obtain some equations in terms of some suitable fractional derivatives and fractional difference operators, which provides the extension of known equations for the univariate processes.

Elucidation of the Signal Transduction Pathways Activated by the Plant Natriuretic Peptide AtPNP-A

KAUST Repository

Turek, Ilona

2014-11-01

Plant natriuretic peptides (PNPs) comprise a novel class of hormones that share some sequence similarity in the active site with their animal analogues that function as regulators of salt and water balance. A PNP present in Arabidopsis thaliana (AtPNP-A) has been assigned a role in abiotic and biotic stress responses, and the recombinant protein has been demonstrated to elicit cyclic guanosine monophosphate (cGMP)-dependent stomatal guard cell opening, regulate ion movements, and induce osmoticum-dependent water uptake. Although the importance of the hormone in maintaining ion and fluid homeostasis has been established, key components of the AtPNP-A-dependent signal transduction pathway remain unknown. Since identification of the binding partners of AtPNP-A, including its receptor(s), is fundamental to understanding the mode of its action at the molecular level, comprehensive protein-protein interaction studies, involving yeast two-hybrid screening, affinity-based assays, protein cross-linking and co-immunoprecipitation followed by mass spectrometric (MS) analyses have been performed. Several candidate binding partners of AtPNP-A identified with at least two independent methods were subsequently expressed as recombinant proteins, purified, and the specificity of their interactions with the recombinant AtPNP-A was verified using surface plasmon resonance. Several specific binary interactants of AtPNP-A were subjected to functional assays aimed at unraveling the consequences of the interactions in planta. These experiments have revealed that reactive oxygen species (ROS) are novel secondary messengers involved in the transduction of AtPNP-A signal in suspension-cultured cells of A. thaliana (Col-0). Further insight into the AtPNP-A dependent signalling events occurring in suspension-cultured cells in ROS-dependent or ROS-independent manner have been obtained from the large-scale proteomics study employing tandem mass tag (TMT) labelling followed by MS analysis to

Planck driven by vision, broken by war

CERN Document Server

Brown, Brandon R

2015-01-01

Planck's Law, an equation used by physicists to determine the radiation leaking from any object in the universe, was described by Albert Einstein as "the basis of all twentieth-century physics." Max Planck is credited with being the father of quantum theory, and his work laid the foundation for our modern understanding of matter and energetic processes. But Planck's story is not well known, especially in the United States. A German physicist working during the first half of the twentieth century, his library, personal journals, notebooks, and letters were all destroyed with his home in World War II. What remains, other than his contributions to science, are handwritten letters in German shorthand, and tributes from other scientists of the time, including his close friend Albert Einstein. In Planck: Driven by Vision, Broken by War, Brandon R. Brown interweaves the voices and writings of Planck, his family, and his contemporaries-with many passages appearing in English for the first time-to create a portrait of...

An exterior Poisson solver using fast direct methods and boundary integral equations with applications to nonlinear potential flow

Science.gov (United States)

Young, D. P.; Woo, A. C.; Bussoletti, J. E.; Johnson, F. T.

1986-01-01

A general method is developed combining fast direct methods and boundary integral equation methods to solve Poisson's equation on irregular exterior regions. The method requires O(N log N) operations where N is the number of grid points. Error estimates are given that hold for regions with corners and other boundary irregularities. Computational results are given in the context of computational aerodynamics for a two-dimensional lifting airfoil. Solutions of boundary integral equations for lifting and nonlifting aerodynamic configurations using preconditioned conjugate gradient are examined for varying degrees of thinness.

Anomalous Nernst Effects of [CoSiB/Pt] Multilayer Films

OpenAIRE

Kelekci, O.; Lee, H. N.; Kim, T. W.; Noh, H.

2013-01-01

We report a measurement for the anomalous Nernst effects induced by a temperature gradient in [CoSiB/Pt] multilayer films with perpendicular magnetic anisotropy. The Nernst voltage shows a characteristic hysteresis which reflects the magnetization of the film as in the case of the anomalous Hall effects. With a local heating geometry, we also measure the dependence of the anomalous Nernst voltage on the distance d from the heating element. It is roughly proportional to 1/d^1.3, which can be c...

Void Formation during Diffusion - Two-Dimensional Approach

Science.gov (United States)

Wierzba, Bartek

2016-06-01

The final set of equations defining the interdiffusion process in solid state is presented. The model is supplemented by vacancy evolution equation. The competition between the Kirkendall shift, backstress effect and vacancy migration is considered. The proper diffusion flux based on the Nernst-Planck formula is proposed. As a result, the comparison of the experimental and calculated evolution of the void formation in the Fe-Pd diffusion couple is shown.

Non-isothermal Smoluchowski-Poisson equation as a singular limit of the Navier-Stokes-Fourier-Poisson system

Czech Academy of Sciences Publication Activity Database

Feireisl, Eduard; Laurençot, P.

2007-01-01

Roč. 88, - (2007), s. 325-349 ISSN 0021-7824 R&D Projects: GA ČR GA201/05/0164 Institutional research plan: CEZ:AV0Z10190503 Keywords : Navier-Stokes-Fourier- Poisson system * Smoluchowski- Poisson system * singular limit Subject RIV: BA - General Mathematics Impact factor: 1.118, year: 2007

Theory of Nernst effect in layered superconductors

International Nuclear Information System (INIS)

Tinh, B D; Rosenstein, B

2009-01-01

We calculate, using the time-dependent Ginzburg-Landau (TDGL) equation with thermal noise, the transverse thermoelectric conductivity α xy , describing the Nernst effect, in type-II superconductor in the vortex-liquid regime. The method is an elaboration of the Hartree-Fock. An often made in analytical calculations additional assumption that only the lowest Landau level significantly contributes to α xy in the high field limit is lifted by including all the Landau levels. The resulting values in two dimensions (2D) are significantly lower than the numerical simulation data of the same model, but are in reasonably good quantitative agreement with experimental data on La 2 SrCuO 4 above the irreversibility line (below the irreversibility line at which α xy diverges and theory should be modified by including pinning effects).

Theory of the formation of the electric double layer at the ion exchange membrane-solution interface.

Science.gov (United States)

Moya, A A

2015-02-21

This work aims to extend the study of the formation of the electric double layer at the interface defined by a solution and an ion-exchange membrane on the basis of the Nernst-Planck and Poisson equations, including different values of the counter-ion diffusion coefficient and the dielectric constant in the solution and membrane phases. The network simulation method is used to obtain the time evolution of the electric potential, the displacement electric vector, the electric charge density and the ionic concentrations at the interface between a binary electrolyte solution and a cation-exchange membrane with total co-ion exclusion. The numerical results for the temporal evolution of the interfacial electric potential and the surface electric charge are compared with analytical solutions derived in the limit of the shortest times by considering the Poisson equation for a simple cationic diffusion process. The steady-state results are justified from the Gouy-Chapman theory for the diffuse double layer in the limits of similar and high bathing ionic concentrations with respect to the fixed-charge concentration inside the membrane. Interesting new physical insights arise from the interpretation of the process of the formation of the electric double layer at the ion exchange membrane-solution interface on the basis of a membrane model with total co-ion exclusion.

Electromotive force and impedance studies of cellulose acetate membranes: Evidence for two binding sites for divalent cations and for an alveolar structure of the skin layer

DEFF Research Database (Denmark)

Smith Sørensen, T.; Jensen, J.B.; Malmgren-Hansen, B.

1991-01-01

asymmetic membranes. The skin layer in asymmetric membranes is assumed to have properties similar to dense membranes. The EMF measurements were interpreted by means of a Donnan-Nernst-Planck (Teorell-Meyer-Sievers) model, which functions quite well due to the low fixed charge in the membrane. The membrane...... diffusion potential is calculated by the Henderson method and in some cases by solving transcendental equations according to Planck, Pleijel and Schlogl. There is no great difference between the membrane potentials calculated by the two methods, but the ion profiles and the actual rates of electrodiffusion...... of ca. 30 in the alveolar phase is also supported by a simple dielectric calculation of the Nernst distribution of mono- and divalent ions between external water and the alveolar solution. Corrections for activity coefficients only seems important above 0.5 M. The Onsager-Samaras dielectric repulsion...

Anomalous magnon Nernst effect of topological magnonic materials

OpenAIRE

Wang, X. S.; Wang, X. R.

2017-01-01

The magnon transport driven by thermal gradient in a perpendicularly magnetized honeycomb lattice is studied. The system with the nearest-neighbor pseudodipolar interaction and the next-nearest-neighbor Dzyaloshinskii-Moriya interaction (DMI) has various topologically nontrivial phases. When an in-plane thermal gradient is applied, a transverse in-plane magnon current is generated. This phenomenon is termed as the anomalous magnon Nernst effect that closely resembles the anomalous Nernst effe...

Differential geometry based multiscale models.

Science.gov (United States)

Wei, Guo-Wei

2010-08-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atomistic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier-Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson-Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson-Nernst-Planck equations that are

A nonlinear Fokker-Planck equation approach for interacting systems: Anomalous diffusion and Tsallis statistics

Science.gov (United States)

Marin, D.; Ribeiro, M. A.; Ribeiro, H. V.; Lenzi, E. K.

2018-07-01

We investigate the solutions for a set of coupled nonlinear Fokker-Planck equations coupled by the diffusion coefficient in presence of external forces. The coupling by the diffusion coefficient implies that the diffusion of each species is influenced by the other and vice versa due to this term, which represents an interaction among them. The solutions for the stationary case are given in terms of the Tsallis distributions, when arbitrary external forces are considered. We also use the Tsallis distributions to obtain a time dependent solution for a linear external force. The results obtained from this analysis show a rich class of behavior related to anomalous diffusion, which can be characterized by compact or long-tailed distributions.

A Seemingly Unrelated Poisson Regression Model

OpenAIRE

King, Gary

1989-01-01

This article introduces a new estimator for the analysis of two contemporaneously correlated endogenous event count variables. This seemingly unrelated Poisson regression model (SUPREME) estimator combines the efficiencies created by single equation Poisson regression model estimators and insights from "seemingly unrelated" linear regression models.

Large anomalous Nernst and spin Nernst effects in the noncollinear antiferromagnets Mn3X (X =Sn ,Ge ,Ga )

Science.gov (United States)

Guo, Guang-Yu; Wang, Tzu-Cheng

2017-12-01

Noncollinear antiferromagnets have recently been attracting considerable interest partly due to recent surprising discoveries of the anomalous Hall effect (AHE) in them and partly because they have promising applications in antiferromagnetic spintronics. Here we study the anomalous Nernst effect (ANE), a phenomenon having the same origin as the AHE, and also the spin Nernst effect (SNE) as well as AHE and the spin Hall effect (SHE) in noncollinear antiferromagnetic Mn3X (X =Sn , Ge, Ga) within the Berry phase formalism based on ab initio relativistic band structure calculations. For comparison, we also calculate the anomalous Nernst conductivity (ANC) and anomalous Hall conductivity (AHC) of ferromagnetic iron as well as the spin Nernst conductivity (SNC) of platinum metal. Remarkably, the calculated ANC at room temperature (300 K) for all three alloys is huge, being 10-40 times larger than that of iron. Moreover, the calculated SNC for Mn3Sn and Mn3Ga is also larger, being about five times larger than that of platinum. This suggests that these antiferromagnets would be useful materials for thermoelectronic devices and spin caloritronic devices. The calculated ANC of Mn3Sn and iron are in reasonably good agreement with the very recent experiments. The calculated SNC of platinum also agrees with the very recent experiments in both sign and magnitude. The calculated thermoelectric and thermomagnetic properties are analyzed in terms of the band structures as well as the energy-dependent AHC, ANC, SNC, and spin Hall conductivity via the Mott relations.

Penyelesaian Persamaan Poisson 2D dengan Menggunakan Metode Gauss-Seidel dan Conjugate Gradien

OpenAIRE

Mahmudah, Dewi Erla; Naf'an, Muhammad Zidny

2017-01-01

In this paper we focus on solution of 2D Poisson equation numerically. 2D Poisson equation is a partial differential equation of second order elliptical type. This equation is a particular form or non-homogeneous form of the Laplace equation. The solution of 2D Poisson equation is performed numerically using Gauss Seidel method and Conjugate Gradient method. The result is the value using Gauss Seidel method and Conjugate Gradient method is same. But, consider the iteration process, the conver...

Carbonate and Bicarbonate Ion Transport in Alkaline Anion Exchange Membranes

Science.gov (United States)

2013-06-25

comparable assumptions, a similar equation can be derived starting with the Nernst -Planck equation . σ = ∑ σi = ∑ F2z2i RT (ε− ε0)q D0i 1 + δi Ci [1] Using Eq...an appropriate ion-membrane diffusion coefficient. Finally, an equation derived from the dusty fluid model can be used to calculate the ionic...Finally, an equation derived from the dusty fluid model can be used to calculate the ionic conductivity of the membrane in different counter ion forms

Studies of parallel algorithms for the solution of a Fokker-Planck equation

International Nuclear Information System (INIS)

Deck, D.; Samba, G.

1995-11-01

The study of laser-created plasmas often requires the use of a kinetic model rather than a hydrodynamic one. This model change occurs, for example, in the hot spot formation in an ICF experiment or during the relaxation of colliding plasmas. When the gradients scalelengths or the size of a given system are not small compared to the characteristic mean-free-path, we have to deal with non-equilibrium situations, which can be described by the distribution functions of every species in the system. We present here a numerical method in plane or spherical 1-D geometry, for the solution of a Fokker-Planck equation that describes the evolution of stich functions in the phase space. The size and the time scale of kinetic simulations require the use of Massively Parallel Computers (MPP). We have adopted a message-passing strategy using Parallel Virtual Machine (PVM)

Role of pH for the bioconcentration of ionizable organic compounds

DEFF Research Database (Denmark)

Trapp, Stefan; Franco, Antonio

-values determined at different pH. As second tool, a dynamic cell model based on the Fick-Nernst-Planck equation was tested. For the BCF fish of monovalent acids and bases, the BCF regressions and the cell model performed similar. For the BCF of water plants and plant roots, the regression failed to predict the BCF...

Nernst-Planck Based Description of Transport, Coulombic Interactions and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments

DEFF Research Database (Denmark)

Rolle, Massimo; Sprocati, Riccardo; Masi, Matteo

2018-01-01

‐ but also under advection‐dominated flow regimes. To accurately describe charge effects in flow‐through systems, we propose a multidimensional modeling approach based on the Nernst‐Planck formulation of diffusive/dispersive fluxes. The approach is implemented with a COMSOL‐PhreeqcRM coupling allowing us......, and high‐resolution experimental datasets. The latter include flow‐through experiments that have been carried out in this study to explore the effects of electrostatic interactions in fully three‐dimensional setups. The results of the simulations show excellent agreement for all the benchmarks problems...... the quantification and visualization of the specific contributions to the diffusive/dispersive Nernst‐Planck fluxes, including the Fickian component, the term arising from the activity coefficient gradients, and the contribution due to electromigration....

Toward a unified model of passive drug permeation II: the physiochemical determinants of unbound tissue distribution with applications to the design of hepatoselective glucokinase activators.

Science.gov (United States)

Ghosh, Avijit; Maurer, Tristan S; Litchfield, John; Varma, Manthema V; Rotter, Charles; Scialis, Renato; Feng, Bo; Tu, Meihua; Guimaraes, Cris R W; Scott, Dennis O

2014-10-01

In this work, we leverage a mathematical model of the underlying physiochemical properties of tissues and physicochemical properties of molecules to support the development of hepatoselective glucokinase activators. Passive distribution is modeled via a Fick-Nernst-Planck approach, using in vitro experimental data to estimate the permeability of both ionized and neutral species. The model accounts for pH and electrochemical potential across cellular membranes, ionization according to Henderson-Hasselbalch, passive permeation of the neutral species using Fick's law, and passive permeation of the ionized species using the Nernst-Planck equation. The mathematical model of the physiochemical system allows derivation of a single set of parameters governing the distribution of drug molecules across multiple conditions both in vitro and in vivo. A case study using this approach in the development of hepatoselective glucokinase activators via organic anion-transporting polypeptide-mediated hepatic uptake and impaired passive distribution to the pancreas is described. The results for these molecules indicate the permeability penalty of the ionized form is offset by its relative abundance, leading to passive pancreatic exclusion according to the Nernst-Planck extension of Fickian passive permeation. Generally, this model serves as a useful construct for drug discovery scientists to understand subcellular exposure of acids or bases using specific physiochemical properties. Copyright © 2014 by The American Society for Pharmacology and Experimental Therapeutics.

High order Poisson Solver for unbounded flows

DEFF Research Database (Denmark)

Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

2015-01-01

This paper presents a high order method for solving the unbounded Poisson equation on a regular mesh using a Green’s function solution. The high order convergence was achieved by formulating mollified integration kernels, that were derived from a filter regularisation of the solution field....... The method was implemented on a rectangular domain using fast Fourier transforms (FFT) to increase computational efficiency. The Poisson solver was extended to directly solve the derivatives of the solution. This is achieved either by including the differential operator in the integration kernel...... the equations of fluid mechanics as an example, but can be used in many physical problems to solve the Poisson equation on a rectangular unbounded domain. For the two-dimensional case we propose an infinitely smooth test function which allows for arbitrary high order convergence. Using Gaussian smoothing...

Observational constraints on variable equation of state parameters of dark matter and dark energy after Planck

Directory of Open Access Journals (Sweden)

Suresh Kumar

2014-10-01

Full Text Available In this paper, we study a cosmological model in general relativity within the framework of spatially flat Friedmann–Robertson–Walker space–time filled with ordinary matter (baryonic, radiation, dark matter and dark energy, where the latter two components are described by Chevallier–Polarski–Linder equation of state parameters. We utilize the observational data sets from SNLS3, BAO and Planck + WMAP9 + WiggleZ measurements of matter power spectrum to constrain the model parameters. We find that the current observational data offer tight constraints on the equation of state parameter of dark matter. We consider the perturbations and study the behavior of dark matter by observing its effects on CMB and matter power spectra. We find that the current observational data favor the cold dark matter scenario with the cosmological constant type dark energy at the present epoch.

Observational constraints on variable equation of state parameters of dark matter and dark energy after Planck

International Nuclear Information System (INIS)

Kumar, Suresh; Xu, Lixin

2014-01-01

In this paper, we study a cosmological model in general relativity within the framework of spatially flat Friedmann–Robertson–Walker space–time filled with ordinary matter (baryonic), radiation, dark matter and dark energy, where the latter two components are described by Chevallier–Polarski–Linder equation of state parameters. We utilize the observational data sets from SNLS3, BAO and Planck + WMAP9 + WiggleZ measurements of matter power spectrum to constrain the model parameters. We find that the current observational data offer tight constraints on the equation of state parameter of dark matter. We consider the perturbations and study the behavior of dark matter by observing its effects on CMB and matter power spectra. We find that the current observational data favor the cold dark matter scenario with the cosmological constant type dark energy at the present epoch

A fast Poisson solver for unsteady incompressible Navier-Stokes equations on the half-staggered grid

Science.gov (United States)

Golub, G. H.; Huang, L. C.; Simon, H.; Tang, W. -P.

1995-01-01

In this paper, a fast Poisson solver for unsteady, incompressible Navier-Stokes equations with finite difference methods on the non-uniform, half-staggered grid is presented. To achieve this, new algorithms for diagonalizing a semi-definite pair are developed. Our fast solver can also be extended to the three dimensional case. The motivation and related issues in using this second kind of staggered grid are also discussed. Numerical testing has indicated the effectiveness of this algorithm.

Numerical Resolution of N-dimensional Fokker-Planck stochastic equations; Resolucion Numerica de Ecuaciones Estocasticas de tipo Fokker-Planck en Varias Dimensiones

Energy Technology Data Exchange (ETDEWEB)

Garcia-Olivares, R A; Munoz Roldan, A

1992-07-01

This document describes the use of a library of programs able to solve stochastic Fokker-Planck equations in a N-dimensional space. The input data are essentially: (i) the initial distribution of the stochastic variable, (ii) the drift and fluctuation coefficients as a function of the state (which can be obtained from the transition probabilities between neighboring states) and (iii) some parameters controlling the run. A last version of the library accepts sources and sinks defined in the states space. The output is the temporal evolution of the probability distribution in the space defined by a N-dimensional grid. Some applications and readings in Synergetic, Self-Organization, transport phenomena, Ecology and other fields are suggested. If the probability distribution is interpreted as a distribution of particles then the codes can be used to solve the N-dimensional problem of advection-diffusion. (Author) 16 refs.

Poisson's ratio of fiber-reinforced composites

Science.gov (United States)

Christiansson, Henrik; Helsing, Johan

1996-05-01

Poisson's ratio flow diagrams, that is, the Poisson's ratio versus the fiber fraction, are obtained numerically for hexagonal arrays of elastic circular fibers in an elastic matrix. High numerical accuracy is achieved through the use of an interface integral equation method. Questions concerning fixed point theorems and the validity of existing asymptotic relations are investigated and partially resolved. Our findings for the transverse effective Poisson's ratio, together with earlier results for random systems by other authors, make it possible to formulate a general statement for Poisson's ratio flow diagrams: For composites with circular fibers and where the phase Poisson's ratios are equal to 1/3, the system with the lowest stiffness ratio has the highest Poisson's ratio. For other choices of the elastic moduli for the phases, no simple statement can be made.

Solution of the relativistic 2-D Fokker-Planck equation for LH current drive

International Nuclear Information System (INIS)

Hizanidis, K.; Hewett, D.W.; Bers, A.

1984-03-01

We solve numerically the steady-state two-dimensional relativistic Fokker-Planck equation with strong rf diffusion using spectra relevant to recent experiments in ALCATOR-C. The results (current generated, power dissipated, and the distribution of energetic electrons) are sensitive to the location of the spectrum in momentum space. Relativistic effects play an important role, especially for wide spectra. The dependence on the ionic charge number Z/sub i/ is also investigated. Particular attention is paid to the perpendicular temperature inside the resonant region and beyond, as well as to the angular energetic particle-temperature distribution, T/sub μ/, a function of the pitch angle parameter μ. The dependence of the perpendicular temperature on the location of the spectrum is also investigated analytically with a model based on the method of moments and the results compared with those found numerically

A node-centered local refinement algorithm for poisson's equation in complex geometries

International Nuclear Information System (INIS)

McCorquodale, Peter; Colella, Phillip; Grote, David P.; Vay, Jean-Luc

2004-01-01

This paper presents a method for solving Poisson's equation with Dirichlet boundary conditions on an irregular bounded three-dimensional region. The method uses a nodal-point discretization and adaptive mesh refinement (AMR) on Cartesian grids, and the AMR multigrid solver of Almgren. The discrete Laplacian operator at internal boundaries comes from either linear or quadratic (Shortley-Weller) extrapolation, and the two methods are compared. It is shown that either way, solution error is second order in the mesh spacing. Error in the gradient of the solution is first order with linear extrapolation, but second order with Shortley-Weller. Examples are given with comparison with the exact solution. The method is also applied to a heavy-ion fusion accelerator problem, showing the advantage of adaptivity

Hodograph solutions of the dispersionless coupled KdV hierarchies, critical points and the Euler-Poisson-Darboux equation

International Nuclear Information System (INIS)

Konopelchenko, B; Alonso, L MartInez; Medina, E

2010-01-01

It is shown that the hodograph solutions of the dispersionless coupled KdV (dcKdV) hierarchies describe critical and degenerate critical points of a scalar function which obeys the Euler-Poisson-Darboux equation. Singular sectors of each dcKdV hierarchy are found to be described by solutions of higher genus dcKdV hierarchies. Concrete solutions exhibiting shock-type singularities are presented.

Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

Science.gov (United States)

Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

2014-12-26

Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

Numerical study of the influence of solid polarization on electrophoresis at finite Debye thickness.

Science.gov (United States)

Bhattacharyya, Somnath; De, Simanta

2015-09-01

The influence of solid polarization on the electrophoresis of a uniformly charged dielectric particle for finite values of the particle-to-fluid dielectric permittivity ratio is analyzed quantitatively without imposing the thin Debye length or weak-field assumption. Present analysis is based on the computation of the coupled Poisson-Nernst-Planck and Stokes equations in the fluid domain along with the Laplace equation within the solid. The electrophoretic velocity is determined through the balance of forces acting on the particle. The solid polarization of the charged particle produces a reduction on its electrophoretic velocity compared to a nonpolarizable particle of the same surface charge density. In accordance with the existing thin-layer analysis, our computed results for thin Debye layer shows that the solid polarization is important only when the applied electric field is strong. When the Debye length is in the order of the particle size, the electrophoretic velocity decreases with the rise of the particle permittivity and attains a saturation limit at large values of the permittivity. Our computed solution for electrophoretic velocity is in agreement with the existing asymptotic analyses based on a thin Debye layer for limiting cases.

Dense branched morphology in electrochemical deposition in a thin cell vertically oriented

International Nuclear Information System (INIS)

Gonzalez, G.; Soba, A.; Marshall, G.; Molina, F.V.; Rosso, M.

2007-01-01

Convection due to electric and gravity forces increase complexity in thin layer electrochemistry (ECD). We describe conditions in a vertical cell with the cathode above the anode in which global convection is eliminated and a dense branched morphology with a smooth front is obtained. It is shown that these conditions allow a theoretical one dimensional modeling notably simplifying the complex analysis of the problem. We report experimental measurements under constant current conditions showing that the deposit, cathodic and proton fronts scale linearly with time, a signature of migration controlled regime. We discuss a theoretical ECD model under galvanostatic conditions with a three ion electrolyte and a growth model, consisting in the one dimensional Nernst-Planck equations for ion transport, the Poisson equation for the electric field and a growth law whose front velocity equals the anion mobility times the local electric field. The model predicts cation, anion and proton concentration profiles, electric field variations and deposit growth speed, that are in good agreement with experiments; the predicted evolution and collision of the deposit and proton fronts reveal a time scaling close to those observed in experiments

Multiscale geometric modeling of macromolecules II: Lagrangian representation

Science.gov (United States)

Feng, Xin; Xia, Kelin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2013-01-01

Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X-ray, NMR and cryo-EM, and theoretical/mathematical models, such as molecular dynamics, the Poisson-Boltzmann equation and the Nernst-Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger’s functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent-solute interaction, and ion channel dynamics, while our coarse resolution representations highlight the compatibility of protein-ligand bindings and possibility of protein-protein interactions. PMID:23813599

Investigation of the complex electroviscous effects on electrolyte (single and multiphase) flow in porous medi.

Science.gov (United States)

Bolet, A. J. S.; Linga, G.; Mathiesen, J.

2017-12-01

Surface charge is an important control parameter for wall-bounded flow of electrolyte solution. The electroviscous effect has been studied theoretically in model geometries such as infinite capillaries. However, in more complex geometries a quantification of the electroviscous effect is a non-trival task due to strong non-linarites of the underlying equations. In general, one has to rely on numerical methods. Here we present numerical studies of the full three-dimensional steady state Stokes-Poisson-Nernst-Planck problem in order to model electrolyte transport in artificial porous samples. The simulations are performed using the finite element method. From the simulation, we quantity how the electroviscous effect changes the general flow permeability in complex three-dimensional porous media. The porous media we consider are mostly generated artificially by connecting randomly dispersed cylindrical pores. Furthermore, we present results of electric driven two-phase immiscible flow in two dimensions. The simulations are performed by augmenting the above equations with a phase field model to handle and track the interaction between the two fluids (using parameters corresponding to oil-water interfaces, where oil non-polar). In particular, we consider the electro-osmotic effect on imbibition due to charged walls and electrolyte-solution.

Dense branched morphology in electrochemical deposition in a thin cell vertically oriented

Energy Technology Data Exchange (ETDEWEB)

Gonzalez, G. [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France); Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Soba, A. [Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Marshall, G. [Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Cornell Theory Center, and Laboratory for Atomic and Solid State Physics, Cornell University, Ithaca, NY 14850 (United States); Molina, F.V. [INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Rosso, M. [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France)

2007-11-20

Convection due to electric and gravity forces increase complexity in thin layer electrochemistry (ECD). We describe conditions in a vertical cell with the cathode above the anode in which global convection is eliminated and a dense branched morphology with a smooth front is obtained. It is shown that these conditions allow a theoretical one dimensional modeling notably simplifying the complex analysis of the problem. We report experimental measurements under constant current conditions showing that the deposit, cathodic and proton fronts scale linearly with time, a signature of migration controlled regime. We discuss a theoretical ECD model under galvanostatic conditions with a three ion electrolyte and a growth model, consisting in the one dimensional Nernst-Planck equations for ion transport, the Poisson equation for the electric field and a growth law whose front velocity equals the anion mobility times the local electric field. The model predicts cation, anion and proton concentration profiles, electric field variations and deposit growth speed, that are in good agreement with experiments; the predicted evolution and collision of the deposit and proton fronts reveal a time scaling close to those observed in experiments. (author)

On a Poisson homogeneous space of bilinear forms with a Poisson-Lie action

Science.gov (United States)

Chekhov, L. O.; Mazzocco, M.

2017-12-01

Let \\mathscr A be the space of bilinear forms on C^N with defining matrices A endowed with a quadratic Poisson structure of reflection equation type. The paper begins with a short description of previous studies of the structure, and then this structure is extended to systems of bilinear forms whose dynamics is governed by the natural action A\\mapsto B ABT} of the {GL}_N Poisson-Lie group on \\mathscr A. A classification is given of all possible quadratic brackets on (B, A)\\in {GL}_N× \\mathscr A preserving the Poisson property of the action, thus endowing \\mathscr A with the structure of a Poisson homogeneous space. Besides the product Poisson structure on {GL}_N× \\mathscr A, there are two other (mutually dual) structures, which (unlike the product Poisson structure) admit reductions by the Dirac procedure to a space of bilinear forms with block upper triangular defining matrices. Further generalisations of this construction are considered, to triples (B,C, A)\\in {GL}_N× {GL}_N× \\mathscr A with the Poisson action A\\mapsto B ACT}, and it is shown that \\mathscr A then acquires the structure of a Poisson symmetric space. Generalisations to chains of transformations and to the quantum and quantum affine algebras are investigated, as well as the relations between constructions of Poisson symmetric spaces and the Poisson groupoid. Bibliography: 30 titles.

Advanced diffusion model in compacted bentonite based on modified Poisson-Boltzmann equations

International Nuclear Information System (INIS)

Yotsuji, K.; Tachi, Y.; Nishimaki, Y.

2012-01-01

Document available in extended abstract form only. Diffusion and sorption of radionuclides in compacted bentonite are the key processes in the safe geological disposal of radioactive waste. JAEA has developed the integrated sorption and diffusion (ISD) model for compacted bentonite by coupling the pore water chemistry, sorption and diffusion processes in consistent way. The diffusion model accounts consistently for cation excess and anion exclusion in narrow pores in compacted bentonite by the electric double layer (EDL) theory. The firstly developed ISD model could predict the diffusivity of the monovalent cation/anion in compacted bentonite as a function of dry density. This ISD model was modified by considering the visco-electric effect, and applied for diffusion data for various radionuclides measured under wide range of conditions (salinity, density, etc.). This modified ISD model can give better quantitative agreement with diffusion data for monovalent cation/anion, however, the model predictions still disagree with experimental data for multivalent cation and complex species. In this study we extract the additional key factors influencing diffusion model in narrow charged pores, and the effects of these factors were investigated to reach a better understanding of diffusion processes in compacted bentonite. We investigated here the dielectric saturation effect and the excluded volume effect into the present ISD model and numerically solved these modified Poisson-Boltzmann equations. In the vicinity of the negatively charged clay surfaces, it is necessary to evaluate concentration distribution of electrolytes considering the dielectric saturation effects. The Poisson-Boltzmann (P-B) equation coupled with the dielectric saturation effects was solved numerically by using Runge-Kutta and Shooting methods. Figure 1(a) shows the concentration distributions of Na + as numerical solutions of the modified and original P-B equations for 0.01 M pore water, 800 kg m -3

The Poisson equation in axisymmetric domains with conical points

International Nuclear Information System (INIS)

Nkemzi, B.

2003-01-01

This paper analyzes the application of the Fourier-finite-element method (FFEM) for the resolution of the Derichlet problem for the Poisson equation -Δu-circumflex = f-circumflex in axisymmetric domains Ω-circumflex subset of R 3 with conical points on the rotation axis. The FFEM combines the approximate Fourier method with respect to one space direction with the finite element method for the approximate calculation of the Fourier coefficients of the solution. Here, the influence of the conical points on the regularity of the Fourier coefficients of the solution is analyzed and the asymptotic behaviour of the coefficients near the conical points is described by some singularity functions and treated numerically by mesh grading in the two-dimensional meridian of Ω-circumflex. It is proved that for f-circumflex in L 2 (Ω-circumflex), the rate of convergence of the combined approximations in the Sobolev space W 2 1 (Ω-circumflex) is of the order O(h + N -1 ), where h and N represent, respectively, the parameters of the finite-element- and the Fourier-approximation, with h → 0 and n → ∞. (author)

Evaluation of temperature-enhanced gain degradation of verticle npn and lateral pnp bipolar transistors

International Nuclear Information System (INIS)

Witczak, S.C.; Lacoe, R.C.; Galloway, K.F.

1997-01-01

The effect of dose rate on radiation-induced gain degradation is compared for verticle npn and lateral pnp bipolar transistors. High dose rate irradiations at elevated temperatures are more effective at simulating low dose rate degradation in the lateral pnp transistors

Hot spot model of MagLIF implosions: Nernst term effect on magnetic flux losses

Science.gov (United States)

Garcia Rubio, Fernando; Sanz Recio, Javier; Betti, Riccardo

2016-10-01

An analytical model of a collisional plasma being compressed by a cylindrical liner is proposed and solved in a magnetized liner inertial fusion-like context. The implosion is assumed to be isobaric, and the magnetic diffusion is confined to a thin layer near the liner. Both unmagnetized and magnetized plasma cases are considered. The model reduces to a system of two partial differential equations for temperature and magnetic field. Special attention is given to the effect of the Nernst term on the evolution of the magnetic field. Scaling laws for temperature, magnetic field, hot spot mass increase and magnetic field losses are obtained. The temperature and magnetic field spatial profiles tend to a self-similar state. It is found that when the Nernst term is taken into account, the magnetic field is advected towards the liner, and the magnetic flux losses are independent of the magnetic Lewis number. Research supported by the Spanish Ministerio de Economía y Competitividad, Project No. ENE2014-54960R. Acknowledgements to the Laboratory of Laser Energetics (Rochester) for its hospitality.

A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation

Directory of Open Access Journals (Sweden)

José Colmenares

2014-01-01

Full Text Available The Poisson-Boltzmann equation models the electrostatic potential generated by fixed charges on a polarizable solute immersed in an ionic solution. This approach is often used in computational structural biology to estimate the electrostatic energetic component of the assembly of molecular biological systems. In the last decades, the amount of data concerning proteins and other biological macromolecules has remarkably increased. To fruitfully exploit these data, a huge computational power is needed as well as software tools capable of exploiting it. It is therefore necessary to move towards high performance computing and to develop proper parallel implementations of already existing and of novel algorithms. Nowadays, workstations can provide an amazing computational power: up to 10 TFLOPS on a single machine equipped with multiple CPUs and accelerators such as Intel Xeon Phi or GPU devices. The actual obstacle to the full exploitation of modern heterogeneous resources is efficient parallel coding and porting of software on such architectures. In this paper, we propose the implementation of a full Poisson-Boltzmann solver based on a finite-difference scheme using different and combined parallel schemes and in particular a mixed MPI-CUDA implementation. Results show great speedups when using the two schemes, achieving an 18.9x speedup using three GPUs.

Streaming current magnetic fields in a charged nanopore

Science.gov (United States)

Mansouri, Abraham; Taheri, Peyman; Kostiuk, Larry W.

2016-01-01

Magnetic fields induced by currents created in pressure driven flows inside a solid-state charged nanopore were modeled by numerically solving a system of steady state continuum partial differential equations, i.e., Poisson, Nernst-Planck, Ampere and Navier-Stokes equations (PNPANS). This analysis was based on non-dimensional transport governing equations that were scaled using Debye length as the characteristic length scale, and applied to a finite length cylindrical nano-channel. The comparison of numerical and analytical studies shows an excellent agreement and verified the magnetic fields density both inside and outside the nanopore. The radially non-uniform currents resulted in highly non-uniform magnetic fields within the nanopore that decay as 1/r outside the nanopore. It is worth noting that for either streaming currents or streaming potential cases, the maximum magnetic field occurred inside the pore in the vicinity of nanopore wall, as opposed to a cylindrical conductor that carries a steady electric current where the maximum magnetic fields occur at the perimeter of conductor. Based on these results, it is suggested and envisaged that non-invasive external magnetic fields readouts generated by streaming/ionic currents may be viewed as secondary electronic signatures of biomolecules to complement and enhance current DNA nanopore sequencing techniques. PMID:27833119

Solution of the equations of motion for a super non-Abelian sigma model in curved background by the super Poisson-Lie T-duality

International Nuclear Information System (INIS)

Eghbali, Ali

2015-01-01

The equations of motion of a super non-Abelian T-dual sigma model on the Lie supergroup (C_1"1+A) in the curved background are explicitly solved by the super Poisson-Lie T-duality. To find the solution of the flat model we use the transformation of supercoordinates, transforming the metric into a constant one, which is shown to be a supercanonical transformation. Then, using the super Poisson-Lie T-duality transformations and the dual decomposition of elements of Drinfel’d superdouble, the solution of the equations of motion for the dual sigma model is obtained. The general form of the dilaton fields satisfying the vanishing β−function equations of the sigma models is found. In this respect, conformal invariance of the sigma models built on the Drinfel’d superdouble ((C_1"1+A) , I_(_2_|_2_)) is guaranteed up to one-loop, at least.

Predicting ion exchange resins decontamination factors. Experiments on synthetic primary coolant containing Ni, Co and Ag and modeling results

International Nuclear Information System (INIS)

Bachet, Martin; Schneider, Hélène; Jauberty, Loïc; Windt, Laurent De; Dieuleveult, Caroline de; Tevissen, Etienne

2014-01-01

Experiments performed under chemical and flow conditions representative of pressurized water reactors (PWR) primary fluid purification by ion exchange resins (Amberlite IRN9882) are modeled with the OPTIPUR code, considering 1D reactive transport in the mixed-bed column with convective/dispersive transport between beads and electro-diffusive transport within the boundary film around the beads. The effectiveness of the purification in these dilute conditions is highly related to film mass transfer restrictions, which are accounted for by adjustment of a common mass transfer coefficient (MTC) on the experimental initial leakage or modeling of species diffusion through the bead film by the Nernst-Planck equation. A detailed analysis of the modeling against experimental data shows that the Nernst-Planck approach with no adjustable parameters performs as well as, or better, than the MTC approach, particularly to simulate the chromatographic elution of silver by nickel and the subsequent enrichment of the solution in the former metal. (author)

GEPOIS: a two dimensional nonuniform mesh Poisson solver

International Nuclear Information System (INIS)

Quintenz, J.P.; Freeman, J.R.

1979-06-01

A computer code is described which solves Poisson's equation for the electric potential over a two dimensional cylindrical (r,z) nonuniform mesh which can contain internal electrodes. Poisson's equation is solved over a given region subject to a specified charge distribution with either Neumann or Dirichlet perimeter boundary conditions and with Dirichlet boundary conditions on internal surfaces. The static electric field is also computed over the region with special care given to normal electric field components at boundary surfaces

Computational time analysis of the numerical solution of 3D electrostatic Poisson's equation

Science.gov (United States)

Kamboh, Shakeel Ahmed; Labadin, Jane; Rigit, Andrew Ragai Henri; Ling, Tech Chaw; Amur, Khuda Bux; Chaudhary, Muhammad Tayyab

2015-05-01

3D Poisson's equation is solved numerically to simulate the electric potential in a prototype design of electrohydrodynamic (EHD) ion-drag micropump. Finite difference method (FDM) is employed to discretize the governing equation. The system of linear equations resulting from FDM is solved iteratively by using the sequential Jacobi (SJ) and sequential Gauss-Seidel (SGS) methods, simulation results are also compared to examine the difference between the results. The main objective was to analyze the computational time required by both the methods with respect to different grid sizes and parallelize the Jacobi method to reduce the computational time. In common, the SGS method is faster than the SJ method but the data parallelism of Jacobi method may produce good speedup over SGS method. In this study, the feasibility of using parallel Jacobi (PJ) method is attempted in relation to SGS method. MATLAB Parallel/Distributed computing environment is used and a parallel code for SJ method is implemented. It was found that for small grid size the SGS method remains dominant over SJ method and PJ method while for large grid size both the sequential methods may take nearly too much processing time to converge. Yet, the PJ method reduces computational time to some extent for large grid sizes.

Decomposition of almost-Poisson structure of generalised Chaplygin's nonholonomic systems

International Nuclear Information System (INIS)

Chang, Liu; Peng, Chang; Shi-Xing, Liu; Yong-Xin, Guo

2010-01-01

This paper constructs an almost-Poisson structure for the non-self-adjoint dynamical systems, which can be decomposed into a sum of a Poisson bracket and the other almost-Poisson bracket. The necessary and sufficient condition for the decomposition of the almost-Poisson bracket to be two Poisson ones is obtained. As an application, the almost-Poisson structure for generalised Chaplygin's systems is discussed in the framework of the decomposition theory. It proves that the almost-Poisson bracket for the systems can be decomposed into the sum of a canonical Poisson bracket and another two noncanonical Poisson brackets in some special cases, which is useful for integrating the equations of motion

SU-E-T-22: A Deterministic Solver of the Boltzmann-Fokker-Planck Equation for Dose Calculation

Energy Technology Data Exchange (ETDEWEB)

Hong, X; Gao, H [Shanghai Jiao Tong University, Shanghai, Shanghai (China); Paganetti, H [Massachusetts General Hospital, Boston, MA (United States)

2015-06-15

Purpose: The Boltzmann-Fokker-Planck equation (BFPE) accurately models the migration of photons/charged particles in tissues. While the Monte Carlo (MC) method is popular for solving BFPE in a statistical manner, we aim to develop a deterministic BFPE solver based on various state-of-art numerical acceleration techniques for rapid and accurate dose calculation. Methods: Our BFPE solver is based on the structured grid that is maximally parallelizable, with the discretization in energy, angle and space, and its cross section coefficients are derived or directly imported from the Geant4 database. The physical processes that are taken into account are Compton scattering, photoelectric effect, pair production for photons, and elastic scattering, ionization and bremsstrahlung for charged particles.While the spatial discretization is based on the diamond scheme, the angular discretization synergizes finite element method (FEM) and spherical harmonics (SH). Thus, SH is used to globally expand the scattering kernel and FFM is used to locally discretize the angular sphere. As a Result, this hybrid method (FEM-SH) is both accurate in dealing with forward-peaking scattering via FEM, and efficient for multi-energy-group computation via SH. In addition, FEM-SH enables the analytical integration in energy variable of delta scattering kernel for elastic scattering with reduced truncation error from the numerical integration based on the classic SH-based multi-energy-group method. Results: The accuracy of the proposed BFPE solver was benchmarked against Geant4 for photon dose calculation. In particular, FEM-SH had improved accuracy compared to FEM, while both were within 2% of the results obtained with Geant4. Conclusion: A deterministic solver of the Boltzmann-Fokker-Planck equation is developed for dose calculation, and benchmarked against Geant4. Xiang Hong and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang

Fractional Brownian motions via random walk in the complex plane and via fractional derivative. Comparison and further results on their Fokker-Planck equations

International Nuclear Information System (INIS)

Jumarie, Guy

2004-01-01

There are presently two different models of fractional Brownian motions available in the literature: the Riemann-Liouville fractional derivative of white noise on the one hand, and the complex-valued Brownian motion of order n defined by using a random walk in the complex plane, on the other hand. The paper provides a comparison between these two approaches, and in addition, takes this opportunity to contribute some complements. These two models are more or less equivalent on the theoretical standpoint for fractional order between 0 and 1/2, but their practical significances are quite different. Otherwise, for order larger than 1/2, the fractional derivative model has no counterpart in the complex plane. These differences are illustrated by an example drawn from mathematical finance. Taylor expansion of fractional order provides the expression of fractional difference in terms of finite difference, and this allows us to improve the derivation of Fokker-Planck equation and Kramers-Moyal expansion, and to get more insight in their relation with stochastic differential equations of fractional order. In the case of multi-fractal systems, the Fokker-Planck equation can be solved by using path integrals, and the fractional dynamic equations of the state moments of the stochastic system can be easily obtained. By combining fractional derivative and complex white noise of order n, one obtains a family of complex-valued fractional Brownian motions which exhibits long-range dependence. The conclusion outlines suggestions for further research, mainly regarding Lorentz transformation of fractional noises

Exact solution for the Poisson field in a semi-infinite strip.

Science.gov (United States)

Cohen, Yossi; Rothman, Daniel H

2017-04-01

The Poisson equation is associated with many physical processes. Yet exact analytic solutions for the two-dimensional Poisson field are scarce. Here we derive an analytic solution for the Poisson equation with constant forcing in a semi-infinite strip. We provide a method that can be used to solve the field in other intricate geometries. We show that the Poisson flux reveals an inverse square-root singularity at a tip of a slit, and identify a characteristic length scale in which a small perturbation, in a form of a new slit, is screened by the field. We suggest that this length scale expresses itself as a characteristic spacing between tips in real Poisson networks that grow in response to fluxes at tips.

A Simple Stochastic Differential Equation with Discontinuous Drift

DEFF Research Database (Denmark)

Simonsen, Maria; Leth, John-Josef; Schiøler, Henrik

2013-01-01

In this paper we study solutions to stochastic differential equations (SDEs) with discontinuous drift. We apply two approaches: The Euler-Maruyama method and the Fokker-Planck equation and show that a candidate density function based on the Euler-Maruyama method approximates a candidate density...... function based on the stationary Fokker-Planck equation. Furthermore, we introduce a smooth function which approximates the discontinuous drift and apply the Euler-Maruyama method and the Fokker-Planck equation with this input. The point of departure for this work is a particular SDE with discontinuous...

The effects of gamma irradiation on neutron displacement sensitivity of lateral PNP bipolar transistors

International Nuclear Information System (INIS)

Wang, Chenhui; Chen, Wei; Liu, Yan; Jin, Xiaoming; Yang, Shanchao; Qi, Chao

2016-01-01

The effects of gamma irradiation on neutron displacement sensitivity of four types of lateral PNP bipolar transistors (LPNPs) with different neutral base widths, emitter widths and the doping concentrations of the epitaxial base region are studied. The physical mechanisms of the effects are explored by defect analysis using deep level transient spectroscopy (DLTS) techniques and numerical simulations of recombination process in the base region of the lateral PNP bipolar transistors, and are verified by the experiments on gate-controlled lateral PNP bipolar transistors (GCLPNPs) manufactured in the identical commercial bipolar process with different gate bias voltage. The results indicate that gamma irradiation increases neutron displacement damage sensitivity of lateral PNP bipolar transistors and the mechanism of this phenomenon is that positive charge induced by gamma irradiation enhances the recombination process in the defects induced by neutrons in the base region, leading to larger recombination component of base current and greater gain degradation.

The effects of gamma irradiation on neutron displacement sensitivity of lateral PNP bipolar transistors

Energy Technology Data Exchange (ETDEWEB)

Wang, Chenhui, E-mail: wangchenhui@nint.ac.cn; Chen, Wei; Liu, Yan; Jin, Xiaoming; Yang, Shanchao; Qi, Chao

2016-09-21

The effects of gamma irradiation on neutron displacement sensitivity of four types of lateral PNP bipolar transistors (LPNPs) with different neutral base widths, emitter widths and the doping concentrations of the epitaxial base region are studied. The physical mechanisms of the effects are explored by defect analysis using deep level transient spectroscopy (DLTS) techniques and numerical simulations of recombination process in the base region of the lateral PNP bipolar transistors, and are verified by the experiments on gate-controlled lateral PNP bipolar transistors (GCLPNPs) manufactured in the identical commercial bipolar process with different gate bias voltage. The results indicate that gamma irradiation increases neutron displacement damage sensitivity of lateral PNP bipolar transistors and the mechanism of this phenomenon is that positive charge induced by gamma irradiation enhances the recombination process in the defects induced by neutrons in the base region, leading to larger recombination component of base current and greater gain degradation.

Alternative Forms of Compound Fractional Poisson Processes

Directory of Open Access Journals (Sweden)

Luisa Beghin

2012-01-01

Full Text Available We study here different fractional versions of the compound Poisson process. The fractionality is introduced in the counting process representing the number of jumps as well as in the density of the jumps themselves. The corresponding distributions are obtained explicitly and proved to be solution of fractional equations of order less than one. Only in the final case treated in this paper, where the number of jumps is given by the fractional-difference Poisson process defined in Orsingher and Polito (2012, we have a fractional driving equation, with respect to the time argument, with order greater than one. Moreover, in this case, the compound Poisson process is Markovian and this is also true for the corresponding limiting process. All the processes considered here are proved to be compositions of continuous time random walks with stable processes (or inverse stable subordinators. These subordinating relationships hold, not only in the limit, but also in the finite domain. In some cases the densities satisfy master equations which are the fractional analogues of the well-known Kolmogorov one.

Iterative observer based method for source localization problem for Poisson equation in 3D

KAUST Repository

Majeed, Muhammad Usman

2017-07-10

A state-observer based method is developed to solve point source localization problem for Poisson equation in a 3D rectangular prism with available boundary data. The technique requires a weighted sum of solutions of multiple boundary data estimation problems for Laplace equation over the 3D domain. The solution of each of these boundary estimation problems involves writing down the mathematical problem in state-space-like representation using one of the space variables as time-like. First, system observability result for 3D boundary estimation problem is recalled in an infinite dimensional setting. Then, based on the observability result, the boundary estimation problem is decomposed into a set of independent 2D sub-problems. These 2D problems are then solved using an iterative observer to obtain the solution. Theoretical results are provided. The method is implemented numerically using finite difference discretization schemes. Numerical illustrations along with simulation results are provided.

The contrasting roles of Planck's constant in classical and quantum theories

Science.gov (United States)

Boyer, Timothy H.

2018-04-01

We trace the historical appearance of Planck's constant in physics, and we note that initially the constant did not appear in connection with quanta. Furthermore, we emphasize that Planck's constant can appear in both classical and quantum theories. In both theories, Planck's constant sets the scale of atomic phenomena. However, the roles played in the foundations of the theories are sharply different. In quantum theory, Planck's constant is crucial to the structure of the theory. On the other hand, in classical electrodynamics, Planck's constant is optional, since it appears only as the scale factor for the (homogeneous) source-free contribution to the general solution of Maxwell's equations. Since classical electrodynamics can be solved while taking the homogenous source-free contribution in the solution as zero or non-zero, there are naturally two different theories of classical electrodynamics, one in which Planck's constant is taken as zero and one where it is taken as non-zero. The textbooks of classical electromagnetism present only the version in which Planck's constant is taken to vanish.

Integrability and Poisson Structures of Three Dimensional Dynamical Systems and Equations of Hydrodynamic Type

Science.gov (United States)

Gumral, Hasan

Poisson structure of completely integrable 3 dimensional dynamical systems can be defined in terms of an integrable 1-form. We take advantage of this fact and use the theory of foliations in discussing the geometrical structure underlying complete and partial integrability. We show that the Halphen system can be formulated in terms of a flat SL(2,R)-valued connection and belongs to a non-trivial Godbillon-Vey class. On the other hand, for the Euler top and a special case of 3-species Lotka-Volterra equations which are contained in the Halphen system as limiting cases, this structure degenerates into the form of globally integrable bi-Hamiltonian structures. The globally integrable bi-Hamiltonian case is a linear and the sl_2 structure is a quadratic unfolding of an integrable 1-form in 3 + 1 dimensions. We complete the discussion of the Hamiltonian structure of 2-component equations of hydrodynamic type by presenting the Hamiltonian operators for Euler's equation and a continuum limit of Toda lattice. We present further infinite sequences of conserved quantities for shallow water equations and show that their generalizations by Kodama admit bi-Hamiltonian structure. We present a simple way of constructing the second Hamiltonian operators for N-component equations admitting some scaling properties. The Kodama reduction of the dispersionless-Boussinesq equations and the Lax reduction of the Benney moment equations are shown to be equivalent by a symmetry transformation. They can be cast into the form of a triplet of conservation laws which enable us to recognize a non-trivial scaling symmetry. The resulting bi-Hamiltonian structure generates three infinite sequences of conserved densities.

Nernst Theorem and Statistical Entropy of 5-Dimensional Rotating Black Hole

Institute of Scientific and Technical Information of China (English)

ZHAO Ren; WU Yue-Qin; ZHANG Li-Chun

2003-01-01

In this paper, by using quantum statistical method, we obtain the partition function of Bose field and Fermi field on the background of the 5-dimensional rotating black hole. Then via the improved brick-wall method and membrane model, we calculate the entropy of Bose field and Fermi field of the black hole. And it is obtained that the entropy of the black hole is not only related to the area of the outer horizon but also is the function of inner horizon's area. In our results, there are not the left out term and the divergent logarithmic term in the original brick-wall method.The doubt that why the entropy of the scalar or Dirac field outside the event horizon is the entropy of the black hole in the original brick-wall method does not exist. The influence of spinning degeneracy of particles on entropy of the black hole is also given. It is shown that the entropy determined by the areas of the inner and outer horizons will approach zero,when the radiation temperature of the black hole approaches absolute zero. It satisfies Nernst theorem. The entropy can be taken as the Planck absolute entropy. We provide a way to study higher dimensional black hole.

On the Derivation of Highest-Order Compact Finite Difference Schemes for the One- and Two-Dimensional Poisson Equation with Dirichlet Boundary Conditions

KAUST Repository

Settle, Sean O.; Douglas, Craig C.; Kim, Imbunm; Sheen, Dongwoo

2013-01-01

- and two-dimensional Poisson equation on uniform, quasi-uniform, and nonuniform face-to-face hyperrectangular grids and directly prove the existence or nonexistence of their highest-order local accuracies. Our derivations are unique in that we do not make

A Cartesian Grid Embedded Boundary Method for Poisson's Equation on Irregular Domains

Science.gov (United States)

Johansen, Hans; Colella, Phillip

1998-11-01

We present a numerical method for solving Poisson's equation, with variable coefficients and Dirichlet boundary conditions, on two-dimensional regions. The approach uses a finite-volume discretization, which embeds the domain in a regular Cartesian grid. We treat the solution as a cell-centered quantity, even when those centers are outside the domain. Cells that contain a portion of the domain boundary use conservative differencing of second-order accurate fluxes on each cell volume. The calculation of the boundary flux ensures that the conditioning of the matrix is relatively unaffected by small cell volumes. This allows us to use multigrid iterations with a simple point relaxation strategy. We have combined this with an adaptive mesh refinement (AMR) procedure. We provide evidence that the algorithm is second-order accurate on various exact solutions and compare the adaptive and nonadaptive calculations.

Nernst effect, Seebeck effect, and vortex dynamics in the mixed state of superconductors

International Nuclear Information System (INIS)

Ao, P.

1997-01-01

The author demonstrates that in the presence of pinning a simple relation exists between Nernst and Seebeck coefficients and the resistivity tensor, based on the vortex equation of motion and the two-fluid model. Thus the combination of the electric and thermoelectric transport experiments can be used to test the basic models for the vortex dynamics in superconductors. Then the author shows how two different vortex dynamics models can be subjected to these tests. The vortex dynamics model without various normal fluid drag forces is consistent with those experiments, and that the alternative model with those drag forces is not

The impact of the glial spatial buffering on the K(+) Nernst potential.

Science.gov (United States)

Noori, H R

2011-09-01

Astrocytes play a critical role in CNS metabolism, regulation of volume and ion homeostasis of the interstitial space. Of special relevance is their clearance of K(+) that is released by active neurons into the extracellular space. Mathematical analysis of a modified Nernst equation for the electrochemical equilibrium of neuronal plasma membranes, suggests that K(+) uptake by glial cells is not only relevant during neuronal activity but also has a non-neglectable impact on the basic electrical membrane properties, specifically the resting membrane potential, of neurons and might be clinically valuable as a factor in the genetics and epigenetics of the epilepsy and tuberous sclerosis complex.

Modeling Electric Double-Layers Including Chemical Reaction Effects

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

2014-01-01

A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.

Science.gov (United States)

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2015-04-05

The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson-Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev-Bashford-Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson-Boltzmann model. © 2015 Wiley Periodicals, Inc.

The solution of the Poisson-Boltzmann's equation for self-consistent potential of infinite, random, nonlinear and non-uniform system

International Nuclear Information System (INIS)

Rasulova, M.Yu

1998-01-01

A study has been made of a system of charged particles and inhomogeneities randomly distributed in accordance with the same law in the neighborhoods of corresponding sites of a planar crystal lattice. The existence and uniqueness of the solution of the generalized Poisson-Boltzmann's equation for the average self-consistent potential and average density of surface charges are proved. (author)

Prototype plant for nuclear process heat (PNP)

International Nuclear Information System (INIS)

Duerrfeld, R.; Kraut-Giesen, G.

1982-01-01

1. Goals: Verification of owner's interests during experimental and engineering phase of nuclear coal gasification. 2. Method: 2.1 Witnessing and evaluating of experimental results from running test facilities. 2.2 Influencing experimental program. 2.3 Participation in important meetings of PNP-project. 3. Results: From present point of view the realization of nuclear coal gasification with a nuclear high temperature reactor (HTR) in accordance with the present technical status as well as meeting the existing safety regulations seems to be feasable. R+D-work will be needed for affirmation of design. The gasification of hard coal basing on the allothermal principal has proved to be possible. The examination of the gasifier on a pilot scale is not yet done. The design work for the pilot plant should be started immediately, particularly keeping in mind the decision for erection of PNP in 1990. The calculation of production costs in comparison to autothermal gasification processes is promising better economics, if uncertainties of investment calculation are deemed to be neglectable. (orig.) [de

Theoretical interpretation of Warburg's impedance in unsupported electrolytic cells.

Science.gov (United States)

Barbero, G

2017-12-13

We discuss the origin of Warburg's impedance in unsupported electrolytic cells containing only one group of positive and one group of negative ions. Our analysis is based on the Poisson-Nernst-Planck model, where the generation-recombination phenomenon is neglected. We show that to observe Warburg-like impedance the diffusion coefficient of the positive ions has to differ from that of the negative ones, and furthermore the electrodes have to be not blocking. We assume that the non-blocking properties of the electrodes can be described by means of an Ohmic model, where the charge exchange between the cell and the external circuit is described by means of an electrode conductivity. For simplicity we consider a symmetric cell. However, our analysis can be easily generalized to more complicated situations, where the cell is not symmetric and the charge exchange is described by the Chang-Jaffe model, or by a linearized version of the Butler-Volmer equation. Our analysis allows justification of the expression for Warburg's impedance proposed previously by several groups, based on wrong assumptions.

Predictive model for convective flows induced by surface reactivity contrast

Science.gov (United States)

Davidson, Scott M.; Lammertink, Rob G. H.; Mani, Ali

2018-05-01

Concentration gradients in a fluid adjacent to a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro- and diffusio-osmotic phenomena. In this study, we have analyzed reactive patterns that release and consume protons, analogous to bimetallic catalytic conversion of peroxide. Similar systems have typically been studied using either scaling analysis to predict trends or costly numerical simulation. Here, we present a simple analytical model, bridging the gap in quantitative understanding between scaling relations and simulations, to predict the induced potentials and consequent velocities in such systems without the use of any fitting parameters. Our model is tested against direct numerical solutions to the coupled Poisson, Nernst-Planck, and Stokes equations. Predicted slip velocities from the model and simulations agree to within a factor of ≈2 over a multiple order-of-magnitude change in the input parameters. Our analysis can be used to predict enhancement of mass transport and the resulting impact on overall catalytic conversion, and is also applicable to predicting the speed of catalytic nanomotors.

On the equivalence between specific adsorption and kinetic equation descriptions of the admittance response in electrolytic cells.

Science.gov (United States)

Evangelista, Luiz Roberto; Lenzi, Ervin Kaminski; Barbero, Giovanni; Macdonald, James Ross

2013-03-21

The response of an electrolytic cell, in the shape of a slab, is analyzed in the framework of the Poisson-Nernst-Planck model in the limit of full dissociation. Two different types of boundary conditions on the electrodes are compared. One type describes the exchange of charges between the volume and the external circuit, in the form originally proposed by Chang and Jaffé and later extended to include specific adsorption, where the surface current density is proportional to the variation of the surface bulk density of ions with respect to the value of equilibrium. The other one describes the surface adsorption, in the limit of Langmuir. We show that in the simple case where the ions dissolved in the insulating liquid are identical in all the aspects, except for the sign of the charge, the two models are equivalent only if the phenomenological parameter entering the boundary condition of the Chang-Jaffé model, κ, is frequency dependent, and related to the adsorption coefficient, k(a), in the form κ = iωτ/(1 + iωτ)k(a), where τ is the desorption time and ω the circular frequency of the applied voltage, as proposed long ago by Macdonald.

Blackbody Radiation and the Loss of Universality: Implications for Planck's Formulation and Boltzman's Constant

Directory of Open Access Journals (Sweden)

Robitaille P.-M.

2009-10-01

Full Text Available Through the reevaluation of Kirchhoff's law (Robitaille P.M.L. IEEE Trans. Plasma Sci., 2003, v.31(6, 1263-1267, Planck's blackbody equation (Planck M. Ann. der Physik, 1901, v.4, 553-356 loses its universal significance and becomes restricted to perfect absorbers. Consequently, the proper application of Planck's radiation law involves the study of solid opaque objects, typically made from graphite, soot, and carbon black. The extension of this equation to other materials may yield apparent temperatures, which do not have any physical meaning relative to the usual temperature scales. Real temperatures are exclusively obtained from objects which are known solids, or which are enclosed within, or in equilibrium with, a perfect absorber. For this reason, the currently accepted temperature of the microwave background must be viewed as an apparent temperature. Rectifying this situation, while respecting real temperatures, involves a reexamination of Boltzman's constant. In so doing, the latter is deprived of its universal nature and, in fact, acts as a temperature dependent variable. In its revised form, Planck's equation becomes temperature insensitive near 300K, when applied to the microwave background.

A comparative study on electrical characteristics of 1-kV pnp and npn SiC bipolar junction transistors

Science.gov (United States)

Okuda, Takafumi; Kimoto, Tsunenobu; Suda, Jun

2018-04-01

We investigate the electrical characteristics of 1-kV pnp SiC bipolar junction transistors (BJTs) and compare them with those of npn SiC BJTs. The base resistance, current gain, and blocking capability are characterized. It is found that the base resistance of pnp SiC BJTs is two orders of magnitude lower than that of npn SiC BJTs. However, the obtained current gains are low below unity in pnp SiC BJTs, whereas npn SiC BJTs exhibit a current gain of 14 without surface passivation. The reason for the poor current gain of pnp SiC BJTs is discussed.

Modeling Donnan Dialysis Separation for Carboxylic Anion Recovery

DEFF Research Database (Denmark)

Prado Rubio, Oscar Andres; Møllerhøj, Martin; Jørgensen, Sten Bay

2010-01-01

layers and membranes. Donnan equilibrium, flux continuity of the transported ions, the electroneutrality condition and Faraday's law are employed to describe the electrical potential and concentration discontinuities at the interfaces. The Nernst-Planck equation is used to model the ion transport though...... boundary layers and membranes. The model consists of a system of partial differential equations that are solved numerically. The aim of this paper is to corroborate this general model for several monoprotic carboxylic acids reported in the literature. The model reproduces satisfactorily experimental fluxes...

Flows of non-smooth vector fields and degenerate elliptic equations with applications to the Vlasov-Poisson and semigeostrophic systems

CERN Document Server

Colombo, Maria

2017-01-01

The first part of the book is devoted to the transport equation for a given vector field, exploiting the lagrangian structure of solutions. It also treats the regularity of solutions of some degenerate elliptic equations, which appear in the eulerian counterpart of some transport models with congestion. The second part of the book deals with the lagrangian structure of solutions of the Vlasov-Poisson system, which describes the evolution of a system of particles under the self-induced gravitational/electrostatic field, and the existence of solutions of the semigeostrophic system, used in meteorology to describe the motion of large-scale oceanic/atmospheric flows.

Multiscale Multiphysics and Multidomain Models I: Basic Theory.

Science.gov (United States)

Wei, Guo-Wei

2013-12-01

This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domain of solute, and dynamically couple continuum and discrete descriptions. Our main strategy is to construct energy functionals to put on an equal footing of multiphysics, including polar (i.e., electrostatic) solvation, nonpolar solvation, chemical potential, quantum mechanics, fluid mechanics, molecular mechanics, coarse grained dynamics and elastic dynamics. The variational principle is applied to the energy functionals to derive desirable governing equations, such as multidomain Laplace-Beltrami (LB) equations for macromolecular morphologies, multidomain Poisson-Boltzmann (PB) equation or Poisson equation for electrostatic potential, generalized Nernst-Planck (NP) equations for the dynamics of charged solvent species, generalized Navier-Stokes (NS) equation for fluid dynamics, generalized Newton's equations for molecular dynamics (MD) or coarse-grained dynamics and equation of motion for elastic dynamics. Unlike the classical PB equation, our PB equation is an integral-differential equation due to solvent-solute interactions. To illustrate the proposed formalism, we have explicitly constructed three models, a multidomain solvation model, a multidomain charge transport model and a multidomain chemo-electro-fluid-MD-elastic model. Each solute domain is equipped with distinct surface tension, pressure, dielectric function, and charge density distribution. In addition to long

Observation of the Spin Nernst Effect in Platinum

Science.gov (United States)

Goennenwein, Sebastian

Thermoelectric effects - arising from the interplay between thermal and charge transport phenomena - have been extensively studied and are considered well established. Upon taking into account the spin degree of freedom, however, qualitatively new phenomena arise. A prototype example for these so-called magneto-thermoelectric or spin-caloritronic effects is the spin Seebeck effect, in which a thermal gradient drives a pure spin current. In contrast to their thermoelectric counterparts, not all the spin-caloritronic effects predicted from theory have yet been observed in experiment. One of these `missing' phenomena is the spin Nernst effect, in which a thermal gradient gives rise to a transverse pure spin current. We have observed the spin Nernst effect in yttrium iron garnet/platinum (YIG/Pt) thin film bilayers. Upon applying a thermal gradient within the YIG/Pt bilayer plane, a pure spin current flows in the direction orthogonal to the thermal drive. We detect this spin current as a thermopower voltage, generated via magnetization-orientation dependent spin transfer into the adjacent YIG layer. Our data shows that the spin Nernst and the spin Hall effect in in Pt have different sign, but comparable magnitude, in agreement with first-principles calculations. Financial support via Deutsche Forschungsgemeinschaft Priority Programme SPP 1538 Spin-Caloric Transport is gratefully acknowledged.

Simulating transient dynamics of the time-dependent time fractional Fokker–Planck systems

Energy Technology Data Exchange (ETDEWEB)

Kang, Yan-Mei, E-mail: ymkang@mail.xjtu.edu.cn

2016-09-16

For a physically realistic type of time-dependent time fractional Fokker–Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker–Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed. - Highlights: • An iteration method is proposed for the transient dynamics of time-dependent time fractional Fokker–Planck equations. • The method is based on Fourier Series solution and the multi-step transition probability formula. • With the time-modulated subdiffusion on finite interval as example, the polarized motion orientation is disclosed. • With the time-modulated subdiffusion within a confined potential as example, the death of dynamic response is observed.

Simulating transient dynamics of the time-dependent time fractional Fokker–Planck systems

International Nuclear Information System (INIS)

Kang, Yan-Mei

2016-01-01

For a physically realistic type of time-dependent time fractional Fokker–Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker–Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed. - Highlights: • An iteration method is proposed for the transient dynamics of time-dependent time fractional Fokker–Planck equations. • The method is based on Fourier Series solution and the multi-step transition probability formula. • With the time-modulated subdiffusion on finite interval as example, the polarized motion orientation is disclosed. • With the time-modulated subdiffusion within a confined potential as example, the death of dynamic response is observed.

A generalized Poisson solver for first-principles device simulations

Energy Technology Data Exchange (ETDEWEB)

Bani-Hashemian, Mohammad Hossein; VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch [Nanoscale Simulations, ETH Zürich, 8093 Zürich (Switzerland); Brück, Sascha; Luisier, Mathieu [Integrated Systems Laboratory, ETH Zürich, 8092 Zürich (Switzerland)

2016-01-28

Electronic structure calculations of atomistic systems based on density functional theory involve solving the Poisson equation. In this paper, we present a plane-wave based algorithm for solving the generalized Poisson equation subject to periodic or homogeneous Neumann conditions on the boundaries of the simulation cell and Dirichlet type conditions imposed at arbitrary subdomains. In this way, source, drain, and gate voltages can be imposed across atomistic models of electronic devices. Dirichlet conditions are enforced as constraints in a variational framework giving rise to a saddle point problem. The resulting system of equations is then solved using a stationary iterative method in which the generalized Poisson operator is preconditioned with the standard Laplace operator. The solver can make use of any sufficiently smooth function modelling the dielectric constant, including density dependent dielectric continuum models. For all the boundary conditions, consistent derivatives are available and molecular dynamics simulations can be performed. The convergence behaviour of the scheme is investigated and its capabilities are demonstrated.

Estimation of a Non-homogeneous Poisson Model: An Empirical ...

African Journals Online (AJOL)

This article aims at applying the Nonhomogeneous Poisson process to trends of economic development. For this purpose, a modified Nonhomogeneous Poisson process is derived when the intensity rate is considered as a solution of stochastic differential equation which satisfies the geometric Brownian motion. The mean ...

A closed-form solution for the two-dimensional Fokker-Planck equation for electron transport in the range of Compton Effect

Energy Technology Data Exchange (ETDEWEB)

Rodriguez, B.D.A. [Universidade Federal Rio Grande do Sul, Programa de Pos-Graduacao em Engenharia Mecanica, Rua Portuguesa 218/304, 90650-12 Porto Alegre, RS (Brazil)], E-mail: barbara.arodriguez@gmail.com; Vilhena, M.T. [Universidade Federal Rio Grande do Sul, Departamento de Matematica Pura e Aplicada, Porto Alegre, RS (Brazil)], E-mail: vilhena@mat.ufrgs.br; Borges, V. [Universidade Federal Rio Grande do Sul, Programa de Pos-Graduacao em Engenharia Mecanica, Rua Portuguesa 218/304, 90650-12 Porto Alegre, RS (Brazil)], E-mail: borges@ufrgs.br; Hoff, G. [Pontificia Universidade Catolica do Rio Grande do Sul, Faculdade de Fisica, Porto Alegre, RS (Brazil)], E-mail: hoff@pucrs.br

2008-05-15

In this paper we solve the Fokker-Planck (FP) equation, an alternative approach for the Boltzmann transport equation for charged particles in a rectangular domain. To construct the solution we begin applying the P{sub N} approximation in the angular variable and the Laplace Transform in the x-variable, thus obtaining a first order linear differential equation in y-variable, which the solution is straightforward. The angular flux of electrons and the parameters of the medium are used for the calculation of the energy deposited by the secondary electrons generated by Compton Effect. The remaining effects will not be taken into account. The results will be presented under absorbed energy form in several points of interested. We present numerical simulations and comparisons with results obtained by using Geant4 (version 8) program which applies the Monte Carlo's technique to low energy libraries for a two-dimensional problem assuming the screened Rutherford differential scattering cross-section.

A closed-form solution for the two-dimensional Fokker-Planck equation for electron transport in the range of Compton Effect

International Nuclear Information System (INIS)

Rodriguez, B.D.A.; Vilhena, M.T.; Borges, V.; Hoff, G.

2008-01-01

In this paper we solve the Fokker-Planck (FP) equation, an alternative approach for the Boltzmann transport equation for charged particles in a rectangular domain. To construct the solution we begin applying the P N approximation in the angular variable and the Laplace Transform in the x-variable, thus obtaining a first order linear differential equation in y-variable, which the solution is straightforward. The angular flux of electrons and the parameters of the medium are used for the calculation of the energy deposited by the secondary electrons generated by Compton Effect. The remaining effects will not be taken into account. The results will be presented under absorbed energy form in several points of interested. We present numerical simulations and comparisons with results obtained by using Geant4 (version 8) program which applies the Monte Carlo's technique to low energy libraries for a two-dimensional problem assuming the screened Rutherford differential scattering cross-section

Formation of p-n-p junction with ionic liquid gate in graphene

International Nuclear Information System (INIS)

He, Xin; Tang, Ning; Duan, Junxi; Zhang, Yuewei; Lu, Fangchao; Xu, Fujun; Yang, Xuelin; Gao, Li; Wang, Xinqiang; Shen, Bo; Ge, Weikun

2014-01-01

Ionic liquid gating is a technique which is much more efficient than solid gating to tune carrier density. To observe the electronic properties of such a highly doped graphene device, a top gate made of ionic liquid has been used. By sweeping both the top and back gate voltage, a p-n-p junction has been created. The mechanism of forming the p-n-p junction has been discussed. Tuning the carrier density by ionic liquid gate can be an efficient method to be used in flexible electronics

Analysis of the gravitational coupled collisionless Boltzmann-poisson equations and numerical simulations of the formation of self-gravitating systems

International Nuclear Information System (INIS)

Roy, Fabrice

2004-01-01

We study the formation of self-gravitating systems and their properties by means of N-body simulations of gravitational collapse. First, we summarize the major analytical results concerning the collisionless Boltzmann equation and the Poisson's equation which describe the dynamics of collisionless gravitational systems. We present a study of some analytical solutions of this coupled system of equations. We then present the software used to perform the simulations. Some of this has been parallelized and implemented with the aid of MPI. For this reason we give a brief overview of it. Finally, we present the results of the numerical simulations. Analysis of these results allows us to explain some features of self-gravitating systems and the initial conditions needed to trigger the Antonov instability and the radial orbit instability. (author) [fr

An implicit meshless scheme for the solution of transient non-linear Poisson-type equations

KAUST Repository

Bourantas, Georgios

2013-07-01

A meshfree point collocation method is used for the numerical simulation of both transient and steady state non-linear Poisson-type partial differential equations. Particular emphasis is placed on the application of the linearization method with special attention to the lagging of coefficients method and the Newton linearization method. The localized form of the Moving Least Squares (MLS) approximation is employed for the construction of the shape functions, in conjunction with the general framework of the point collocation method. Computations are performed for regular nodal distributions, stressing the positivity conditions that make the resulting system stable and convergent. The accuracy and the stability of the proposed scheme are demonstrated through representative and well-established benchmark problems. © 2013 Elsevier Ltd.

An implicit meshless scheme for the solution of transient non-linear Poisson-type equations

KAUST Repository

Bourantas, Georgios; Burganos, Vasilis N.

2013-01-01

A meshfree point collocation method is used for the numerical simulation of both transient and steady state non-linear Poisson-type partial differential equations. Particular emphasis is placed on the application of the linearization method with special attention to the lagging of coefficients method and the Newton linearization method. The localized form of the Moving Least Squares (MLS) approximation is employed for the construction of the shape functions, in conjunction with the general framework of the point collocation method. Computations are performed for regular nodal distributions, stressing the positivity conditions that make the resulting system stable and convergent. The accuracy and the stability of the proposed scheme are demonstrated through representative and well-established benchmark problems. © 2013 Elsevier Ltd.

THE WIGNER–FOKKER–PLANCK EQUATION: STATIONARY STATES AND LARGE TIME BEHAVIOR

KAUST Repository

ARNOLD, ANTON; GAMBA, IRENE M.; GUALDANI, MARIA PIA; MISCHLER, STÉ PHANE; MOUHOT, CLEMENT; SPARBER, CHRISTOF

2012-01-01

solution in a weighted Sobolev space. A key ingredient of the proof is a new result on the existence of spectral gaps for FokkerPlanck type operators in certain weighted L 2-spaces. In addition we show that the steady state corresponds to a positive density

Simulating transient dynamics of the time-dependent time fractional Fokker-Planck systems

Science.gov (United States)

Kang, Yan-Mei

2016-09-01

For a physically realistic type of time-dependent time fractional Fokker-Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker-Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed.

The Aluminum-Free P-n-P InGaAsN Double Heterojunction Bipolar Transistors

Energy Technology Data Exchange (ETDEWEB)

CHANG,PING-CHIH; LI,N.Y.; BACA,ALBERT G.; MONIER,C.; LAROCHE,J.R.; HOU,H.Q.; REN,F.; PEARTON,S.J.

2000-08-01

The authors have demonstrated an aluminum-free P-n-P GaAs/InGaAsN/GaAs double heterojunction bipolar transistor (DHBT). The device has a low turn-on voltage (V{sub ON}) that is 0.27 V lower than in a comparable P-n-p AlGaAs/GaAs HBT. The device shows near-ideal D. C. characteristics with a current gain ({beta}) greater than 45. The high-speed performance of the device are comparable to a similar P-n-p AlGaAs/GaAs HBT, with f{sub T} and f{sub MAX} values of 12 GHz and 10 GHz, respectively. This device is very suitable for low-power complementary HBT circuit applications, while the aluminum-free emitter structure eliminates issues typically associated with AlGaAs.

Diffuse layer effects on the current in galvanic cells containing supporting electrolyte

Energy Technology Data Exchange (ETDEWEB)

Soestbergen, M. van, E-mail: m.vansoestbergen@tudelft.n [Materials Innovation Institute, Mekelweg 2, 2628 CD Delft (Netherlands); Department of Precision and Microsystems Engineering, University of Technology Delft, Mekelweg 2, 2628 CD Delft (Netherlands)

2010-02-01

We study the effect of an inert supporting electrolyte on the steady-state ionic current through galvanic cells by solving the full Poisson-Nernst-Planck transport equation coupled to the generalized Frumkin-Butler-Volmer boundary equation for the electrochemical charge transfer at the electrodes. Consequently, the model presented here allows for non-zero space charge densities locally at the electrodes, thus extending the frequently used models based on the local electroneutrality condition by including diffuse layer (DL) effects. This extension is necessary since the DLs determine the ion concentration and electrical field at the reaction planes, which uniquely determine the charge transfer at the electrodes. In this work we present numerical results for systems which contain added inert supporting electrolyte using finite element discretization and compare those with semi-analytical results obtained using singular perturbation theory (limit of negligibly thin DLs). In case of negligibly thin DLs the presence of supporting electrolyte will introduce a limiting current below the classical diffusion-limiting current. Just as for systems without supporting electrolyte, the supporting electrolyte induced limiting current formally does not occur for systems having non-negligibly thin double DLs. For thin, however still finite, double layers this limit can still be seen as a steepening of the polarization curve for current vs. voltage.

Mass and charge transport in IPMC actuators with fractal interfaces

Science.gov (United States)

Chang, Longfei; Wu, Yucheng; Zhu, Zicai; Li, Heng

2016-04-01

Ionic Polymer-Metal Composite (IPMC) actuators have been attracting a growing interest in extensive applications, which consequently raises the demands on the accuracy of its theoretical modeling. For the last few years, rough landscape of the interface between the electrode and the ionic membrane of IPMC has been well-documented as one of the key elements to ensure a satisfied performance. However, in most of the available work, the interface morphology of IPMC was simplified with structural idealization, which lead to perplexity in the physical interpretation on its interface mechanism. In this paper, the quasi-random rough interface of IPMC was described with fractal dimension and scaling parameters. And the electro-chemical field was modeled by Poisson equation and a properly simplified Nernst-Planck equation set. Then, by simulation with Finite Element Method, a comprehensive analysis on he inner mass and charge transportation in IPMC actuators with different fractal interfaces was provided, which may be further adopted to instruct the performance-oriented interface design for ionic electro-active actuators. The results also verified that rough interface can impact the electrical and mechanical response of IPMC, not only from the respect of the real surface increase, but also from mass distribution difference caused by the complexity of the micro profile.

Diffuse layer effects on the current in galvanic cells containing supporting electrolyte

International Nuclear Information System (INIS)

Soestbergen, M. van

2010-01-01

We study the effect of an inert supporting electrolyte on the steady-state ionic current through galvanic cells by solving the full Poisson-Nernst-Planck transport equation coupled to the generalized Frumkin-Butler-Volmer boundary equation for the electrochemical charge transfer at the electrodes. Consequently, the model presented here allows for non-zero space charge densities locally at the electrodes, thus extending the frequently used models based on the local electroneutrality condition by including diffuse layer (DL) effects. This extension is necessary since the DLs determine the ion concentration and electrical field at the reaction planes, which uniquely determine the charge transfer at the electrodes. In this work we present numerical results for systems which contain added inert supporting electrolyte using finite element discretization and compare those with semi-analytical results obtained using singular perturbation theory (limit of negligibly thin DLs). In case of negligibly thin DLs the presence of supporting electrolyte will introduce a limiting current below the classical diffusion-limiting current. Just as for systems without supporting electrolyte, the supporting electrolyte induced limiting current formally does not occur for systems having non-negligibly thin double DLs. For thin, however still finite, double layers this limit can still be seen as a steepening of the polarization curve for current vs. voltage.

On the Connection between the Hamilton-Jacobi-Bellman and the Fokker-Planck Control Frameworks

KAUST Repository

Annunziato, Mario

2014-09-01

In the framework of stochastic processes, the connection between the dynamic programming scheme given by the Hamilton-Jacobi-Bellman equation and a recently proposed control approach based on the Fokker-Planck equation is discussed. Under appropriate assumptions it is shown that the two strategies are equivalent in the case of expected cost functionals, while the FokkerPlanck formalism allows considering a larger class of objectives. To illustrate the connection between the two control strategies, the cases of an Itō stochastic process and of a piecewise-deterministic process are considered.

Observation of transverse spin Nernst magnetoresistance induced by thermal spin current in ferromagnet/non-magnet bilayers.

Science.gov (United States)

Kim, Dong-Jun; Jeon, Chul-Yeon; Choi, Jong-Guk; Lee, Jae Wook; Surabhi, Srivathsava; Jeong, Jong-Ryul; Lee, Kyung-Jin; Park, Byong-Guk

2017-11-09

Electric generation of spin current via spin Hall effect is of great interest as it allows an efficient manipulation of magnetization in spintronic devices. Theoretically, pure spin current can be also created by a temperature gradient, which is known as spin Nernst effect. Here, we report spin Nernst effect-induced transverse magnetoresistance in ferromagnet/non-magnetic heavy metal bilayers. We observe that the magnitude of transverse magnetoresistance in the bilayers is significantly modified by heavy metal and its thickness. This strong dependence of transverse magnetoresistance on heavy metal evidences the generation of thermally induced pure spin current in heavy metal. Our analysis shows that spin Nernst angles of W and Pt have the opposite sign to their spin Hall angles. Moreover, our estimate implies that the magnitude of spin Nernst angle would be comparable to that of spin Hall angle, suggesting an efficient generation of spin current by the spin Nernst effect.

Formulation of Hamiltonian mechanics with even and odd Poisson brackets

International Nuclear Information System (INIS)

Khudaverdyan, O.M.; Nersesyan, A.P.

1987-01-01

A possibility is studied as to constrict the odd Poisson bracket and odd Hamiltonian by the given dynamics in phase superspace - the even Poisson bracket and even Hamiltonian so the transition to the new structure does not change the equations of motion. 9 refs

Network simulation of nonstationary ionic transport through liquid junctions

International Nuclear Information System (INIS)

Castilla, J.; Horno, J.

1993-01-01

Nonstationary ionic transport across the liquid junctions has been studied using Network Thermodynamics. A network model for the time-dependent Nernst-Plack-Poisson system of equation is proposed. With this network model and the electrical circuit simulation program PSPICE, the concentrations, charge density, and electrical potentials, at short times, have been simulated for the binary system NaCl/NaCl. (Author) 13 refs

De-embedding and Modelling of pnp SiGe HBTs

DEFF Research Database (Denmark)

Hadziabdic, Dzenan; Jiang, Chenhui; Johansen, Tom Keinicke

2007-01-01

In this work we present a direct parameter extraction procedure for SiGe pnp heterojunction bipolar transistor (HBT) large-signal and small-signal models. Test structure parasitics are removed from the measured small-signal parameters using an open-short de-embedding technique, improved to accoun...

Planck 2013 results. XXIX. Planck catalogue of Sunyaev-Zeldovich sources

DEFF Research Database (Denmark)

Ade, P. A. R.; Aghanim, N.; Armitage-Caplan, C.

2013-01-01

We describe the all-sky Planck catalogue of clusters and cluster candidates derived from Sunyaev-Zeldovich (SZ) effect detections using the first 15.5 months of Planck satellite observations. The catalogue contains 1227 entries, making it over six times the size of the Planck Early SZ (ESZ) sampl...

Dynamic least-squares kernel density modeling of Fokker-Planck equations with application to neural population.

Science.gov (United States)

Shotorban, Babak

2010-04-01

The dynamic least-squares kernel density (LSQKD) model [C. Pantano and B. Shotorban, Phys. Rev. E 76, 066705 (2007)] is used to solve the Fokker-Planck equations. In this model the probability density function (PDF) is approximated by a linear combination of basis functions with unknown parameters whose governing equations are determined by a global least-squares approximation of the PDF in the phase space. In this work basis functions are set to be Gaussian for which the mean, variance, and covariances are governed by a set of partial differential equations (PDEs) or ordinary differential equations (ODEs) depending on what phase-space variables are approximated by Gaussian functions. Three sample problems of univariate double-well potential, bivariate bistable neurodynamical system [G. Deco and D. Martí, Phys. Rev. E 75, 031913 (2007)], and bivariate Brownian particles in a nonuniform gas are studied. The LSQKD is verified for these problems as its results are compared against the results of the method of characteristics in nondiffusive cases and the stochastic particle method in diffusive cases. For the double-well potential problem it is observed that for low to moderate diffusivity the dynamic LSQKD well predicts the stationary PDF for which there is an exact solution. A similar observation is made for the bistable neurodynamical system. In both these problems least-squares approximation is made on all phase-space variables resulting in a set of ODEs with time as the independent variable for the Gaussian function parameters. In the problem of Brownian particles in a nonuniform gas, this approximation is made only for the particle velocity variable leading to a set of PDEs with time and particle position as independent variables. Solving these PDEs, a very good performance by LSQKD is observed for a wide range of diffusivities.

Non-Poisson Processes: Regression to Equilibrium Versus Equilibrium Correlation Functions

Science.gov (United States)

2004-07-07

ARTICLE IN PRESSPhysica A 347 (2005) 268–2880378-4371/$ - doi:10.1016/j Correspo E-mail adwww.elsevier.com/locate/physaNon- Poisson processes : regression...05.40.a; 89.75.k; 02.50.Ey Keywords: Stochastic processes; Non- Poisson processes ; Liouville and Liouville-like equations; Correlation function...which is not legitimate with renewal non- Poisson processes , is a correct property if the deviation from the exponential relaxation is obtained by time

Four-dimensional gravity as an almost-Poisson system

Science.gov (United States)

Ita, Eyo Eyo

2015-04-01

In this paper, we examine the phase space structure of a noncanonical formulation of four-dimensional gravity referred to as the Instanton representation of Plebanski gravity (IRPG). The typical Hamiltonian (symplectic) approach leads to an obstruction to the definition of a symplectic structure on the full phase space of the IRPG. We circumvent this obstruction, using the Lagrange equations of motion, to find the appropriate generalization of the Poisson bracket. It is shown that the IRPG does not support a Poisson bracket except on the vector constraint surface. Yet there exists a fundamental bilinear operation on its phase space which produces the correct equations of motion and induces the correct transformation properties of the basic fields. This bilinear operation is known as the almost-Poisson bracket, which fails to satisfy the Jacobi identity and in this case also the condition of antisymmetry. We place these results into the overall context of nonsymplectic systems.

A transformed path integral approach for solution of the Fokker-Planck equation

Science.gov (United States)

Subramaniam, Gnana M.; Vedula, Prakash

2017-10-01

A novel path integral (PI) based method for solution of the Fokker-Planck equation is presented. The proposed method, termed the transformed path integral (TPI) method, utilizes a new formulation for the underlying short-time propagator to perform the evolution of the probability density function (PDF) in a transformed computational domain where a more accurate representation of the PDF can be ensured. The new formulation, based on a dynamic transformation of the original state space with the statistics of the PDF as parameters, preserves the non-negativity of the PDF and incorporates short-time properties of the underlying stochastic process. New update equations for the state PDF in a transformed space and the parameters of the transformation (including mean and covariance) that better accommodate nonlinearities in drift and non-Gaussian behavior in distributions are proposed (based on properties of the SDE). Owing to the choice of transformation considered, the proposed method maps a fixed grid in transformed space to a dynamically adaptive grid in the original state space. The TPI method, in contrast to conventional methods such as Monte Carlo simulations and fixed grid approaches, is able to better represent the distributions (especially the tail information) and better address challenges in processes with large diffusion, large drift and large concentration of PDF. Additionally, in the proposed TPI method, error bounds on the probability in the computational domain can be obtained using the Chebyshev's inequality. The benefits of the TPI method over conventional methods are illustrated through simulations of linear and nonlinear drift processes in one-dimensional and multidimensional state spaces. The effects of spatial and temporal grid resolutions as well as that of the diffusion coefficient on the error in the PDF are also characterized.

Nonlinear conformally invariant generalization of the Poisson equation to D>2 dimensions

International Nuclear Information System (INIS)

Milgrom, M.

1997-01-01

I propound a nonlinear generalization of the scalar-field Poisson equation [(var-phi , i var-phi ,i ) D/2-1 var-phi ; k ] ;k ∝ρ, in curved D-dimensional space. It is derivable from the Lagrangian density L D =L f D -Aρ var-phi, with L f D ∝-(var-phi , i var-phi ,i ) D/2 , and ρ the distribution of sources. Specializing to Euclidean spaces, where the field equation is ∇·(|∇ var-phi | D-2 ∇ var-phi)∝ρ, I find that L f D is the only conformally invariant (CI) Lagrangian in D dimensions, containing only first derivatives of var-phi, beside the free Lagrangian (∇ var-phi) 2 , which underlies the Laplace equation. When var-phi is coupled to the sources in the above manner, L D is left as the only CI Lagrangian. The symmetry is one's only recourse in solving this nonlinear theory for some nontrivial configurations. Systems comprising N point charges are special and afford further application of the symmetry. In spite of the CI, the energy function for such a system is not invariant under conformal transformations of the charges' positions. The anomalous transformation properties of the energy stem from effects of the self-energies of the charges. It follows from these that the forces F i on the charges q i at positions r i must satisfy certain constraints beside the vanishing of the net force and net moment: e.g., summation i r i ·F i must equal some given function of the charges. The constraints total (D+1)(D+2)/2, which tallies with the dimension of the conformal group in D dimensions. Among other things I use all these to derive exact expressions for the following quantities: (1) The general two-point-charge force. (Abstract Truncated)

Poisson-Lie T-plurality

International Nuclear Information System (INIS)

Unge, Rikard von

2002-01-01

We extend the path-integral formalism for Poisson-Lie T-duality to include the case of Drinfeld doubles which can be decomposed into bi-algebras in more than one way. We give the correct shift of the dilaton, correcting a mistake in the literature. We then use the fact that the six dimensional Drinfeld doubles have been classified to write down all possible conformal Poisson-Lie T-duals of three dimensional space times and we explicitly work out two duals to the constant dilaton and zero anti-symmetric tensor Bianchi type V space time and show that they satisfy the string equations of motion. This space-time was previously thought to have no duals because of the tracefulness of the structure constants. (author)

Modeling of the Ionic Multi-Species Transport Phenomena in Electrokinetic Processes and Comparison with Experimental Results

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

2010-01-01

A model to predict the transport of ionic species within the pore solution of porous materials, under the effect of an external electric field has been developed. A Finite Elements method was implemented and used for the integration of the Nernst-Plank equations for each ionic species considered....... Electrical neutrality was continuously assured in the model by the inclusion of the Poisson-Boltzmann equation to the system of governing equations. Voltage differences were applied across the sample as boundary conditions in order to evaluate the competition between diffusion and electromigration terms...

What a difference a 5f element makes: trivalent and tetravalent uranium halide complexes supported by one and two bis[2-(diisopropylphosphino)-4-methylphenyl]amido (PNP) ligands.

Science.gov (United States)

Cantat, Thibault; Scott, Brian L; Morris, David E; Kiplinger, Jaqueline L

2009-03-02

The coordination behavior of the bis[2-(diisopropylphosphino)-4-methylphenyl]amido ligand (PNP) toward UI3(THF)4 and UCl4 has been investigated to access new uranium(III) and uranium(IV) halide complexes supported by one and two PNP ligands. The reaction between (PNP)K (6) and 1 equiv of UI3(THF)4 afforded the trivalent halide complex (PNP)UI2(4-tBu-pyridine)2 (7) in the presence of 4-tert-butylpyridine. The same reaction carried out with UCl4 and no donor ligand gave [(PNP)UCl3]2 (8), in which the uranium coordination sphere in the (PNP)UCl3 unit is completed by a bridging chloride ligand. When UCl4 is reacted with 1 equiv (PNP)K (6) in the presence of THF, trimethylphosphine oxide (TMPO), or triphenylphosphineoxide (TPPO), the tetravalent halide complexes (PNP)UCl3(THF) (9), (PNP)UCl3(TMPO)2 (10), and (PNP)UCl3(TPPO) (11), respectively, are formed in excellent yields. The bis(PNP) complexes of uranium(III), (PNP)2UI (12), and uranium(IV), (PNP)2UCl2 (13), were easily isolated from the analogous reactions between 2 equiv of 6 and UI3(THF)4 or UCl4, respectively. Complexes 12 and 13 represent the first examples of complexes featuring two PNP ligands coordinated to a single metal center. Complexes 7-13 have been characterized by single-crystal X-ray diffraction and 1H and 31P NMR spectroscopy. The X-ray structures demonstrate the ability of the PNP ligand to adopt new coordination modes upon coordination to uranium. The PNP ligand can adopt both pseudo-meridional and pseudo-facial geometries when it is kappa3-(P,N,P) coordinated, depending on the steric demand at the uranium metal center. Additionally, its hemilabile character was demonstrated with an unusual kappa2-(P,N) coordination mode that is maintained in both the solid-state and in solution. Comparison of the structures of the mono(PNP) and bis(PNP) complexes 7, 9, 11-13 with their respective C5Me5 analogues 1-4 undoubtedly show that a more sterically congested environment is provided by the PNP ligand. The

A regularization method for solving the Poisson equation for mixed unbounded-periodic domains

DEFF Research Database (Denmark)

Spietz, Henrik Juul; Mølholm Hejlesen, Mads; Walther, Jens Honoré

2018-01-01

the regularized unbounded-periodic Green's functions can be implemented in an FFT-based Poisson solver to obtain a convergence rate corresponding to the regularization order of the Green's function. The high order is achieved without any additional computational cost from the conventional FFT-based Poisson solver...... and enables the calculation of the derivative of the solution to the same high order by direct spectral differentiation. We illustrate an application of the FFT-based Poisson solver by using it with a vortex particle mesh method for the approximation of incompressible flow for a problem with a single periodic...

The Hitchin model, Poisson-quasi-Nijenhuis, geometry and symmetry reduction

International Nuclear Information System (INIS)

Zucchini, Roberto

2007-01-01

We revisit our earlier work on the AKSZ-like formulation of topological sigma model on generalized complex manifolds, or Hitchin model, [20]. We show that the target space geometry geometry implied by the BV master equations is Poisson-quasi-Nijenhuis geometry recently introduced and studied by Stienon and Xu (in the untwisted case) in [44]. Poisson-quasi-Nijenhuis geometry is more general than generalized complex geometry and comprises it as a particular case. Next, we show how gauging and reduction can be implemented in the Hitchin model. We find that the geometry resulting form the BV master equation is closely related to but more general than that recently described by Lin and Tolman in [40, 41], suggesting a natural framework for the study of reduction of Poisson-quasi-Nijenhuis manifolds

Numerical solution of continuous-time DSGE models under Poisson uncertainty

DEFF Research Database (Denmark)

Posch, Olaf; Trimborn, Timo

We propose a simple and powerful method for determining the transition process in continuous-time DSGE models under Poisson uncertainty numerically. The idea is to transform the system of stochastic differential equations into a system of functional differential equations of the retarded type. We...... classes of models. We illustrate the algorithm simulating both the stochastic neoclassical growth model and the Lucas model under Poisson uncertainty which is motivated by the Barro-Rietz rare disaster hypothesis. We find that, even for non-linear policy functions, the maximum (absolute) error is very...

Iontophoretic transdermal drug delivery: a multi-layered approach.

Science.gov (United States)

Pontrelli, Giuseppe; Lauricella, Marco; Ferreira, José A; Pena, Gonçalo

2017-12-11

We present a multi-layer mathematical model to describe the transdermal drug release from an iontophoretic system. The Nernst-Planck equation describes the basic convection-diffusion process, with the electric potential obtained by solving the Laplace's equation. These equations are complemented with suitable interface and boundary conditions in a multi-domain. The stability of the mathematical problem is discussed in different scenarios and a finite-difference method is used to solve the coupled system. Numerical experiments are included to illustrate the drug dynamics under different conditions. © The authors 2016. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

Supersymmetric quantum mechanics method for the Fokker-Planck equation with applications to protein folding dynamics

Science.gov (United States)

Polotto, Franciele; Drigo Filho, Elso; Chahine, Jorge; Oliveira, Ronaldo Junio de

2018-03-01

This work developed analytical methods to explore the kinetics of the time-dependent probability distributions over thermodynamic free energy profiles of protein folding and compared the results with simulation. The Fokker-Planck equation is mapped onto a Schrödinger-type equation due to the well-known solutions of the latter. Through a semi-analytical description, the supersymmetric quantum mechanics formalism is invoked and the time-dependent probability distributions are obtained with numerical calculations by using the variational method. A coarse-grained structure-based model of the two-state protein Tm CSP was simulated at a Cα level of resolution and the thermodynamics and kinetics were fully characterized. Analytical solutions from non-equilibrium conditions were obtained with the simulated double-well free energy potential and kinetic folding times were calculated. It was found that analytical folding time as a function of temperature agrees, quantitatively, with simulations and experiments from the literature of Tm CSP having the well-known 'U' shape of the Chevron Plots. The simple analytical model developed in this study has a potential to be used by theoreticians and experimentalists willing to explore, quantitatively, rates and the kinetic behavior of their system by informing the thermally activated barrier. The theory developed describes a stochastic process and, therefore, can be applied to a variety of biological as well as condensed-phase two-state systems.

Global Existence and Large Time Behavior of Solutions to the Bipolar Nonisentropic Euler-Poisson Equations

Directory of Open Access Journals (Sweden)

Min Chen

2014-01-01

Full Text Available We study the one-dimensional bipolar nonisentropic Euler-Poisson equations which can model various physical phenomena, such as the propagation of electron and hole in submicron semiconductor devices, the propagation of positive ion and negative ion in plasmas, and the biological transport of ions for channel proteins. We show the existence and large time behavior of global smooth solutions for the initial value problem, when the difference of two particles’ initial mass is nonzero, and the far field of two particles’ initial temperatures is not the ambient device temperature. This result improves that of Y.-P. Li, for the case that the difference of two particles’ initial mass is zero, and the far field of the initial temperature is the ambient device temperature.

Planck satellite constraints on pseudo-Nambu-Goldstone boson quintessence

Energy Technology Data Exchange (ETDEWEB)

Smer-Barreto, Vanessa; Liddle, Andrew R., E-mail: vsm@roe.ac.uk, E-mail: arl@roe.ac.uk [Institute for Astronomy, University of Edinburgh, Royal Observatory, Blackford Hill, Edinburgh EH9 3HJ (United Kingdom)

2017-01-01

The pseudo-Nambu-Goldstone Boson (PNGB) potential, defined through the amplitude M {sup 4} and width f of its characteristic potential V (φ) = M {sup 4}[1 + cos(φ/ f )], is one of the best-suited models for the study of thawing quintessence. We analyse its present observational constraints by direct numerical solution of the scalar field equation of motion. Observational bounds are obtained using Supernovae data, cosmic microwave background temperature, polarization and lensing data from Planck , direct Hubble constant constraints, and baryon acoustic oscillations data. We find the parameter ranges for which PNGB quintessence gives a viable theory for dark energy. This exact approach is contrasted with the use of an approximate equation-of-state parametrization for thawing theories. We also discuss other possible parameterization choices, as well as commenting on the accuracy of the constraints imposed by Planck alone. Overall our analysis highlights a significant prior dependence to the outcome coming from the choice of modelling methodology, which current data are not sufficient to override.