Search
Filters
total: 305
filtered: 255
Search results for: TIME-DEPENDENT SCHROEDINGER EQUATION
-
Asymptotic numerical solver for the linear Klein–Gordon equation with space- and time-dependent mass
Publication -
Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
-
Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
-
Discussion of “Development of an Accurate Time integration Technique for the Assessment of Q-Based versus h-Based Formulations of the Diffusion Wave Equation for Flow Routing” by K. Hasanvand, M.R. Hashemi and M.J. Abedini
PublicationThe discusser read the original with great interest. It seems, however, that some aspects of the original paper need additional comments. The authors of the original paper discuss the accuracy of a numerical solution of the diffusion wave equation formulated with respect to different state variables. The analysis focuses on nonlinear equations in the form of a single transport equation with the discharge Q (volumetric flow rate)...
-
Magnetosonic Excitation of the Entropy Perturbations in a Plasma with Thermal Conduction Depending on Temperature
PublicationNonlinear excitation of the entropy perturbations by magnetosonic waves in a uniform and infinite plasma model is considered. The wave vector of slow or fast mode forms an arbitrary angle (0 B B ) with the equilibrium straight magnetic field, and all perturbations are functions of the time and longitudinal coordinate. Thermal conduction is the only factor which destroys isentropicity of wave perturbations and causes the nonlinear...
-
A quasi-2D small-signal MOSFET model - main results
PublicationDynamic properties of the MOS transistor under small-signal excitation are determined by kinetic parameters of the carriers injected into the channel, i.e., the low-field mobility, velocity saturation, mobility at the quiescent-point (Q-point), longitudinal electric field in the channel, by dynamic properties of the channel, as well as by an electrical coupling between the perturbed carrier concentration in the channel and the...
-
Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
-
Mechanical exfoliation and layer number identification of single crystal monoclinic CrCl3
PublicationAfter the recent finding that CrI3, displays ferromagnetic order down to its monolayer, extensive studies have followed to pursue new two-dimensional (2D) magnetic materials. In this article, we report on the growth of single crystal CrCl3 in the layered monoclinic phase. The system after mechanical exfoliation exhibits stability in ambient air (the degradation occurs on a time scale at least four orders of magnitude longer than...
-
On forced vibrations of piezo-flexomagnetic nano-actuator beams
PublicationThe effect of excitation frequency on the piezomagnetic Euler-Bernoulli nanobeam taking the flexomagnetic material phenomenon into consideration is investigated in this chapter. The magnetization with strain gradients creates flexomagneticity. We couple simultaneously the piezomagnetic and flexomagnetic properties in an inverse magnetization. Resemble the flexoelectricity, the flexomagneticity is also size-dependent. So, it has...
-
Hyperelastic Microcantilever AFM: Efficient Detection Mechanism Based on Principal Parametric Resonance
PublicationThe impetus of writing this paper is to propose an efficient detection mechanism to scan the surface profile of a micro-sample using cantilever-based atomic force microscopy (AFM), operating in non-contact mode. In order to implement this scheme, the principal parametric resonance characteristics of the resonator are employed, benefiting from the bifurcation-based sensing mechanism. It is assumed that the microcantilever is made...
-
Temperature-dependent structure-property modeling of viscosity for ionic liquids
PublicationIn this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature...
-
Straightened characteristics of McKendrick-von Foerster equation
PublicationWe study the McKendrick-von Foerster equation with renewal (that is the age-structured model, with total population dependent coefficient and nonlinearity). By using a change of variables, the model is then transformed to a standard age-structured model in which the total population dependent coefficient of the transport term reduces to a constant 1. We use this transformation to get existence, uniqueness of solutions of the problem...
-
Two-photon double ionization of atoms in attosecond x-ray radiation fields
PublicationWe consider two-photon double ionization of helium with 100, 200, and 400 eV excess energy for the two ejected electrons, corresponding to photon energies of 89.5, 139.5, and 239.5 eV, respectively. We focus on the case of ultrashort pulses (two oscillations of the field) and develop an approach to calculate the two-photon transition matrix elements within the lowest order of the time-dependent perturbation theory. One of the...
-
The application of Monod equation to denitrification kinetics description in the moving bed biofilm reactor (MBBR)
PublicationIn this paper, the kinetic constants Vmax and KCOD occurring in the Monod equation, which describe the denitrification process in the moving bed, are determined. For this purpose, a laboratory moving bed biofilm reactor (MBBR) was used. The filling of the reactor consisted of EvU Perl carriers. The experiment was carried out with an excess of nitrate, and denitrification rate was dependent on the concentration of external organic...
-
Cattaneo–Christov heat flow model for copper–water nanofluid heat transfer under Marangoni convection and slip conditions
PublicationThis report is devoted to the study of the flow of MHD nanofluids through a vertical porous plate with a temperature-dependent surface tension using the Cattaneo–Christov heat flow model. The energy equation was formulated using the Cattaneo–Christov heat flux model instead of Fourier’s law of heat conduction. The Tiwari–Das model was used to take into account the concentration of nanoparticles when constructing the momentum equation....
-
Modelling the time-dependent behaviour of soft soils
PublicationTime-dependence of soft soils has already been thoroughly investigated. The knowledge on creep and relaxation phenomena is generally available in the literature. However, it is still rarely applied in practice. Regarding the organic soils, geotechnical engineers mostly base their calculations on the simple assumptions. Yet, as presented within this paper, the rate-dependent behaviour of soft soils is a very special and important...
-
A new optimal algorithm for a time-dependent scheduling problem
PublicationIn this article a single machine time-dependent scheduling problem with total completion time criterion is considered. There are n given jobs j_1, ..., j_n and the processing time pi of the i-th job is given by p_i = 1 + b_is_i, where si is the starting time of the i-th job, i = 1, ..., n. If all jobs have different and non-zero deterioration rates and bi > bj => bi >= (b_min+1)/(b_min) b_j + 1/b_min, where b_min = min{b_i}, then...
-
A FPTAS for minimizing total completion time in a single machine time-dependent scheduling problem
PublicationIn this paper a single machine time-dependent scheduling problem with total completion time criterion is considered. There are given n jobs J1,…,Jn and the processing time pi of the ith job is given by pi=a+bisi, where si is the starting time of the ith job (i=1,…,n),bi is its deterioration rate and a is the common base processing time. If all jobs have deterioration rates different and not smaller than a certain constant u>0,...
-
Effect of Axial Porosities on Flexomagnetic Response of In-Plane Compressed Piezomagnetic Nanobeams
PublicationWe investigated the stability of an axially loaded Euler–Bernoulli porous nanobeam considering the flexomagnetic material properties. The flexomagneticity relates to the magnetization with strain gradients. Here we assume both piezomagnetic and flexomagnetic phenomena are coupled simultaneously with elastic relations in an inverse magnetization. Similar to flexoelectricity, the flexomagneticity is a size-dependent property. Therefore,...
-
On time-dependent nonlinear dynamic response of micro-elastic solids
PublicationA new approach to the mechanical response of micro-mechanic problems is presented using the modified couple stress theory. This model captured micro-turns due to micro-particles' rotations which could be essential for microstructural materials and/or at small scales. In a micro media based on the small rotations, sub-particles can also turn except the whole domain rotation. However, this framework is competent for a static medium....
-
Rheology of potato starch chemically modified with microwave-assisted reactions
PublicationNative potato starch was sulfated, selenated, borated, silicated and zincatated by means of microwave-assisted reactions with varying doses of relevant reagents. Resulting products were characterized involving rheological behavior of pastes, their weight-average molecular weight (Mw), and radius of gyration (Rg). Most of the pastes showed shear-thinning behavior, with the flow behavior index (n) below unity. The pastes of starch...
-
Impact of diffusion coefficient averaging on solution accuracy of the 2D nonlinear diffusive wave equation for floodplain inundation
PublicationIn the study, the averaging technique of diffusion coefficients in the two-dimensional nonlinear diffusive wave equation applied to the floodplain inundation is presented. As a method of solution, the splitting technique and the modified finite element method with linear shape functions are used. On the stage of spatial integration, it is often assumed that diffusion coefficient is constant over element and equal to its average...
-
Stress-driven nonlocal elasticity for nonlinear vibration characteristics of carbon/boron-nitride hetero-nanotube subject to magneto-thermal environment
PublicationStress-driven nonlocal theory of elasticity, in its differential form, is applied to investigate the nonlinear vibrational characteristics of a hetero-nanotube in magneto-thermal environment with the help of finite element method. In order to more precisely deal with the dynamic behavior of size-dependent nanotubes, a two-node beam element with six degrees-of freedom including the nodal values of the deflection, slope and curvature...
-
Analytical Study of Sliding Instability due to Velocity- and Temperature-Dependent Friction
PublicationThe instability of sliding causes deterioration of performance characteristics of tribosystems and is undesired. To predict its occurrence, the motion of a body of a one-degree-of-freedom system with friction is investigated about the steady sliding equilibrium position. The motion equation is formulated with the friction coefficient dependent on the sliding velocity and contact temperature changing due to transient heat conduction...
-
MEMORY EFFECT ANALYSIS USING PIECEWISE CUBIC B-SPLINE OF TIME FRACTIONAL DIFFUSION EQUATION
PublicationThe purpose of this work is to study the memory effect analysis of Caputo–Fabrizio time fractional diffusion equation by means of cubic B-spline functions. The Caputo–Fabrizio interpretation of fractional derivative involves a non-singular kernel that permits to describe some class of material heterogeneities and the effect of memory more effectively. The proposed numerical technique relies on finite difference approach and cubic...
-
General solution of quantum mechanical equations of motion with time-dependent Hamiltonians: A Lie algebraic approach
PublicationThe unitary operators U(t), describing the quantum time evolution of systems with a time-dependent Hamiltonian, can be constructed in an explicit manner using the method of time-dependent invariants. We clarify the role of Lie-algebraic techniques in this context and elaborate the theory for SU(2) and SU(1,1). In these cases we give explicit formulae for obtaining general solutions from special ones. We show that the constructions...
-
Analytical solution of non-stationary heat conduction problem for two sliding layers with time-dependent friction conditions
PublicationIn this article we conduct an overview of various types of thermal contact conditions at the sliding interface. We formulate a problem of non-stationary heat conduction in two sliding layers with generalized thermal contact conditions allowing for dependence of the heat-generation coefficient and contact heat transfer coefficient on time. We then derive an analytical solution of the problem by constructing a special coordinate...
-
Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
-
Sensitivity evaluation of Krakowiec clay based on time-dependent behavior
Publication -
Time Dependent Influence of Rotating Magnetic Field on Bacterial Cellulose
Publication -
Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
-
Application of dynamic time warping and cepstrograms to text-dependent speaker verification
PublicationThis work provides a description of an automatic speaker verification (ASV) system. In particular, it documents the evolution of all individual stages of the proposed ASV system design from the phase of preprocessing to an operational decision making system. The aim of this research was to achieve the system of the best safety and ease of use in view of users. The objective estimation of this target has been accomplished by assessing...
-
From Hollow to Solid Carbon Spheres: Time-Dependent Facile Synthesis
Publication -
The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
-
Time- and Dose-Dependent Effects of 17 Beta-Estradiol on Short-Term, Real-Time Proliferation and Gene Expression in Porcine Granulosa Cells
Publication -
Explicit difference schemes for nonlinear differential functional parabolic equations with time dependent coefficients - convergence analysis
PublicationW pracy wykazano zbieżność metody różnicowej dla zagadnienia początkowego dla równania parabolicznego bez pochodnych mieszanych, ze współczynnikami zależnymi od czasu, z nieliniową i nielokalną prawą stroną równania.
-
Time dependent slurry viscosity of finegrained silicon dioxide particles.Second International Conference on Engineering Rheology ICER 2003.
PublicationCząstki dwutlenku krzemu otrzymywano w wyniku reakcji chemicznej krzemianu sodowego z gazowym dwutlenkiem węgla. Krzemian sodowy był rozpuszczony w wodnym roztworze glikolu trójetylenowego. Dwutlenek węgla wprowadzano do strefy wznoszenia reaktora airlift z wewnętrzną cyrkulacją. Obserwowano położenie maksimów na krzywych zależności lepkości zawiesiny reakcyjnej od czasu.
-
Gas hold up and time dependent slurry viscosity during the the precipitation of fine grained silicon dioxide particles.
PublicationBadano zmiany stopnia zatrzymania gazu i lepkości zawiesiny podczas precypitacji dwutlenku krzemu z krzemianu sodowego za pomocą dwutlenku w reaktorze airlift z wewnętrzną cyrkulacją. Badano wpływ parametrów procesowych na akumulację mikropęcherzy w zawiesinie.
-
Exciton quenching in emitter blends for organic light emitting devices probed by electric field-dependent time-resolved luminescence
PublicationW pracy badano mechanizm wygaszania ekscytonów w układzie dwuamina TPD:organiczny kompleks Eu:matryca TPD przez pomiar zaniku fotoluminescencji w zewnętrznym polu elektrycznym.
-
Short-term Cultivation of Porcine Cumulus Cells Influences the Cyclin-dependent Kinase 4 (Cdk4) and Connexin 43 (Cx43) Protein Expression—A Real-time Cell Proliferation Approach
Publication -
Ageing-Time Dependent Changes of Angiotensin I-Converting Enzyme-Inhibiting Activity of Protein Hydrolysates Obtained from Dry-Cured Pork Loins Inoculated with Probiotic Lactic Acid Bacteria
Publication -
Numerical Characterization of Thresholds for the Focusing 1d Nonlinear Schrödinger Equation
PublicationThe focusing nonlinear Schrödinger equation arises in various physical phenomena and it is therefore of interest to determine mathematical conditions on the initial data that guarantee whether the corresponding solution will blow up in finite time or exist globally in time. We focus on solutions to the mass‐supercritical nonlinear Schrödinger equation (1) in 1D case. In particular, we investigate numerical thresholds between blow...
-
On various modelling approaches to real-time visualisation of blood flow
PublicationThis paper reviews various modelling approaches to real-time visualisation of blood flow. These include classic, macroscale approach based on the momentum conservation equation together with a proper constitutive equation. Moreover, modern micro- and mesoscale approaches, such as molecular dynamics and dissipative particle dynamics, are discussed. Advantages and disadvantages of the discussed methods are highlighted with particular...
-
Interaction of Acoustic and Thermal Modes in the Vibrationally Relaxing Gases. Acoustic Cooling
PublicationThe dynamic equation which governs an excess temperature associated with the thermal mode in vibrationally relaxing gas is derived. The nonlinear transfer of acoustic energy to the energy of the thermal mode in a relaxing gas causes slow variation of temperature with time. The nal dynamic equation is instantaneous. All types of sound, including aperiodic, may be considered as an acoustic source of corresponding heating or cooling....
-
Propagation of acoustic pulses in some fluids with yield stress
PublicationThis study is devoted to the derivation of approximate equations governing acoustic pulses in flows with yieldstress, including some time-dependent flows with a slow dependence on time of yield stress and apparent viscosity. Themodeling of yield stress and apparent viscosity in the vicinity of a zero deformation rate allows us to consider a thixotropicfluid as a Bingham plastic with coefficients that are dependent on time. The...
-
Impact of the Finite Element Mesh Structure on the Solution Accuracy of a Two-Dimensional Kinematic Wave Equation
PublicationThe paper presents the influence of the finite element mesh structure on the accuracy of the numerical solution of a two-dimensional linear kinematic wave equation. This equation was solved using a two-level scheme for time integration and a modified finite element method with triangular elements for space discretization. The accuracy analysis of the applied scheme was performed using a modified equation method for three different...
-
Numerical Test for Stability Evaluation of Discrete-Time Systems
PublicationIn this paper, a new numerical test for stability evaluation of discrete-time systems is presented. It is based on modern root-finding techniques at the complex plane employing the Delaunay triangulation and Cauchy's Argument Principle. The method evaluates if a system is stable and returns possible values and multiplicities of unstable zeros of the characteristic equation. For state-space discrete-time models, the developed test...
-
TIME-AND-SPACE STRUCTURE OF FORCE-DRIVEN RIGID SPHEREWAVEFIELD
PublicationThis paper introduces a time-domain, causality-inspired description of a vector-source acoustic wavefield of arbitrary time evolution, where a sphere is a practical realisation of quasi-point contact surface without which a point force would not be able to exert an impact onto non-viscous fluid. At every space location, the resulting acoustic field is described by a pair of physical variables characterising the time evolution of...
-
Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code
PublicationIn this article, I present a very fast and high-precision (up to 33 decimal places) C++ implementation of the semi-global time propagation algorithm for a system of coupled Schrödinger equations with a time-dependent Hamiltonian. It can be used to describe time-dependent processes in molecular systems after excitation by femto- and attosecond laser pulses. It also works with an arbitrary user supplied Hamiltonian and can be used...
-
Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublicationWe study the entropy production that is associated with the growing or shrinking of a small granule in, for instance, a colloidal suspension or in an aggregating polymer chain. A granule will fluctuate in size when the energy of binding is comparable to k_{B}T, which is the “quantum” of Brownian energy. Especially for polymers, the conformational energy landscape is often rough and has been commonly modeled as being self-similar...