Potential Function and Thermodynamic Property of UO

Potential energy scan for uranium oxide （UO） was performed by ab initio configuration inter- action （CI） method and density functional theory methods at the PBE1 and the B3LYP levels in combination with the （ECPSOMWB_AVQZ＋2f） basis set for uranium and 6-311＋G＊ for oxygen. The dissociation energies of UO, after being corrected for the zero-point vibrational energy, are 2.38, 3.76, and 3.31 eV at the CI, PBE1, and BaLYP levels, respectively. The calculated energy was fitted to potential functions of Morse, Lennard-Jones, and Rydberg. Only the Morse function is eligible for the potential. The anharmonieity constant is 0.00425. The anharmonic frequency is 540.95 em-1 deduced from the PBE1 results. Thermodynamic properties of entropy and heat capacity at 298.2-1500 K were calculated using DFT-UPBE1 results and Morse parameters. The relationship between entropy and temperature was established.

Simulation of three-dimensional tension-induced cracks based on cracking potential function-incorporated extended finite element method

In the finite element method,the numerical simulation of three-dimensional crack propagation is relatively rare,and it is often realized by commercial programs.In addition to the geometric complexity,the determination of the cracking direction constitutes a great challenge.In most cases,the local stress state provides the fundamental criterion to judge the presence of cracks and the direction of crack propagation.However,in the case of three-dimensional analysis,the coordination relationship between grid elements due to occurrence of cracks becomes a difficult problem for this method.In this paper,based on the extended finite element method,the stress-related function field is introduced into the calculation domain,and then the boundary value problem of the function is solved.Subsequently,the envelope surface of all propagation directions can be obtained at one time.At last,the possible surface can be selected as the direction of crack development.Based on the aforementioned procedure,such method greatly reduces the programming complexity of tracking the crack propagation.As a suitable method for simulating tension-induced failure,it can simulate multiple cracks simultaneously.

Audio-Visual Underdetermined Blind Source Separation Algorithm Based on Gaussian Potential Function

Most existing algorithms for the underdetermined blind source separation(UBSS) problem are two-stage algorithm, i.e., mixing parameters estimation and sources estimation. In the mixing parameters estimation, the previously proposed traditional clustering algorithms are sensitive to the initializations of the mixing parameters. To reduce the sensitiveness to the initialization, we propose a new algorithm for the UBSS problem based on anechoic speech mixtures by employing the visual information, i.e., the interaural time difference(ITD) and the interaural level difference(ILD), as the initializations of the mixing parameters. In our algorithm, the video signals are utilized to estimate the distances between microphones and sources, and then the estimations of the ITD and ILD can be obtained. With the sparsity assumption in the time-frequency domain, the Gaussian potential function algorithm is utilized to estimate the mixing parameters by using the ITDs and ILDs as the initializations of the mixing parameters. And the time-frequency masking is used to recover the sources by evaluating the various ITDs and ILDs. Experimental results demonstrate the competitive performance of the proposed algorithm compared with the baseline algorithms.

A Simulated Annealing Algorithm for Training Empirical Potential Functions of Protein Folding

In this paper are reported the local minimum problem by means of current greedy algorithm for training the empirical potential function of protein folding on 8623 non-native structures of 31 globular proteins and a solution of the problem based upon the simulated annealing algorithm. This simulated annealing algorithm is indispensable for developing and testing highly refined empirical potential functions.

Lyapunov function as potential function: A dynamical equivalence

For a physical system, regardless of time reversal symmetry, a potential function serves also as a Lyapunov function, providing convergence and stability information. In this paper, the converse is constructively proved that any dynamics with a Lyapunov function has a corresponding physical realization： a friction force, a Lorentz force, and a potential function. Such construction establishes a set of equations with physical meaning for Lyapunov function and suggests new approaches on the significant unsolved problem namely to construct Lyapunov functions for general nonlinear systems. In addition, a connection is found that the Lyapunov equation is a reduced form of a generalized Einstein relation for linear systems, revealing further insights of the construction.

The Analytic Solution of Schrdinger Equation with Potential Function Superposed by Six Terms with Positive-power and Inverse-power Potentials

The analytic solution of the radial Schrodinger equation is studied by using the tight coupling condition of several positive-power and inverse-power potential functions in this article. Furthermore, the precisely analytic solutions and the conditions that decide the existence of analytic solution have been searched when the potential of the radial Schrodinger equation is V（r） =α1r^8 ＋α2r^3 ＋ α3r^2 ＋β3r^-1 ＋β2r^-3 ＋β1r6-4. Generally speaking, there is only an approximate solution, but not analytic solution for SchrSdinger equation with several potentials＇ superposition. However, the conditions that decide the existence of analytic solution have been found and the analytic solution and its energy level structure are obtained for the Schrodinger equation with the potential which is motioned above in this paper. According to the single-value, finite and continuous standard of wave function in a quantum system, the authors firstly solve the asymptotic solution through the radial coordinate r → ∞ and r →0; secondly, they make the asymptotic solutions combining with the series solutions nearby the neighborhood of irregular singularities; and then they compare the power series coefficients, deduce a series of analytic solutions of the stationary state wave function and corresponding energy level structure by tight coupling among the coefficients of potential functions for the radial SchrSdinger equation; and lastly, they discuss the solutions and make conclusions.

Nonlinear dynamics and performance analysis of modified snap-through vibration energy harvester with time-varying potential function

Vibration energy harvesting has emerged as a promising method to harvest energy for small-scale applications.Enhancing the performance of a vibration energy harvester(VEH)incorporating nonlinear techniques,for example,the snap-through VEH with geometric non-linearity,has gained attention in recent years.A conventional snap-through VEH is a bi-stable system with a time-invariant potential function,which was investigated extensively in the past.In this work,a modified snap-through VEH with a time-varying potential function subject to harmonic and random base excitations is investigated.Modified snap-through VEHs,such as the one considered in this study,are used in wave energy harvesters.However,the studies on their dynamics and energy harvesting under harmonic and random excitations are limited.The dynamics of the modified snap-through VEH is represented by a system of differential algebraic equations(DAEs),and the numerical schemes are proposed for its solutions.Under a harmonic excitation,the system exhibits periodic and chaotic motions,and the energy harvesting is superior compared with the conventional counterpart.The dynamics under a random excitation is investigated by the moment differential method and the numerical scheme based on the modified Euler-Maruyama method.The Fokker-Planck equation representing the dynamics is derived,and the marginal and joint probability density functions(PDFs)are obtained by the Monte Carlo simulation.The study shows that the modified snap-through oscillator based VEH performs better under both harmonic and random excitations.The dynamics of the system under stochastic resonance(SR)is investigated,and performance enhancement is observed.The results from this study will help in the development of adaptive VEH techniques in the future.

A Global Minimization Algorithm for Empirical Contact Potential Functions

Global minimization algorithm is indispensable to solving the protein folding problem based upon thermodynamic hypothesis. Here we propose a pseudo potential function, contact difference(CD), for simulating empirical contact potential functions and testing global minimization algorithm. The present paper covers conformational sampling and global minimization algorithm called BML03, based upon Monte Carlo and simulated annealing, which is able to locate CD′s global minimum and refold extended protein structures into ones with root mean square distance(RMSD) as small as 0.03 nm from the native structures. For empirical contact potential functions, these results demonstrate that their global minimization problems may be solvable.

A Global Minimization Algorithm for Empirical Contact Potential Functions

Global minimization algorithm is indispensable for solving protein folding problems based on thermodynamic hypothesis. A contact difference （CD） based on pseudo potential function, for simulating empirical contact potential functions and testing global minimization algorithm was proposed. The present article describes a conformational sampiing and global minimization algorithm, which is called WL, based on Monte Carlo simulation and simulated annealing. It can be used to locate CD＇s globe minimum and refold extended protein structures, as small as 0. 03 nm, from the native structures, back to ones with root mean square distance（RMSD）. These results demonstrate that the global minimization problems for empirical contact potential functions may be solvable.

Effects of potential functions on stochastic resonance

In this paper, the effects of a bistable potential function U（x） = -ax2/2＋b｜x＋｜2y/（2y） on stochastic resonance （SR） is discussed. We investigate the effects of index y on the performance of the SR system with fixed parameters a and b, and with fixed potential barriers, respectively. To measure the performance of the SR system in the presence of an aperiodic input, the bit error rate is employed, as is commonly used in binary communications. The numerical simulations strongly support the theoretical results. The goal of this investigation is to explore the effects of the shape of potential functions on SR and give a guidance of nonlinear systems in the application of information processing.

Scaling for Experimental Inner-Sphere Reorganization Energy of Hydrated Ions via Accurate Potential Function

Reported here are several new calculation methods for the inner-sphere reorganization energy of hydrated metal ions involved in electron transfer processes.It is based on the self-exchange model of reorganization and utilizes the more exact potential functions between central metal ion and the inner-sphere ligands.The parameters involved are determined via the spectroscopic and thermodynamic data.The predictions of the inner-sphere reorganization energies from those models agree well with the photoemission experimental results.

Review of Proposed Stress-dilatancy Relationships and Plastic Potential Functions for Uncemented and Cemented Sands

Stress-dilatancy relationship or plastic potential function are crucial components of every elastoplastic constitutive model developed for sand or cemented sand.This is because the associated flow rule usually does not produce acceptable outcomes for sand or cemented sand.Many formulas have been introduced based on the experimental observations in conventional and advanced plasticity models in order to capture ratio of plastic volumetric strain increment to plastic deviatoric strain increment(i.e.dilatancy rate).Lack of an article that gathers these formulas is clear in the literature.Thus,this paper is an attempt to summarize plastic potentials and specially stress-dilatancy relations so far proposed for constitutive modelling of cohesionless and cemented sands.Stress-dilatancy relation is usually not the same under compression and extension conditions.Furthermore,it may also be different under loading and unloading conditions.Therefore,the focus in this paper mainly places on the proposed stress-dilatancy relations for compressive monotonic loading.Moreover because plastic potential function can be calculated by integration of stress-dilatancy relationship,more weight is allocated to stress-dilatancy relationship in this research.

New Method on Constructing Analytic Potential Function of Diatomic Molecules

A new method on constructing analytical potential energy functions is presented, and then a relatively universal analytical potential energy function for precisely calculating the spectra of ＇iatomic molecules and ions is derived. Furthermore, six kinds of common potential energy curves containing three main potential curves i,e. steady state, metastable state and repulsive state are obtained from this potential energy function. Finally, spectroscopic parameters of thirteen diatomic molecules and ions including BeD-X^2∑＋, BeT-X^2∑^＋ and Na2-X^1∑g^＋ etc are calculated by using the potential function, as a consequence, all calculation results are in good agreement with experimental data.

Normalized Ground State Solutions of Nonlinear Choquard Equations with Nonconstant Potential

In this paper,we mainly focus on the following Choquard equation-{△u-V(x)(I_(a*)|u|^(p))|u|^(p-2)u=λu,x∈R^(N),u∈H^(1)(R^(N))where N≥1,λ∈R will arise as a Lagrange multiplier,0<a<N and N+a/N<p<N+a+2/N Under appropriate hypotheses on V(x),we prove that the above Choquard equation has a normalized ground state solution by utilizing variational methods.

Molecular properties and potential energy function model of BH under external electric field

Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.

Spacecraft formation reconfiguration with multi-obstacle avoidance under navigation and control uncertainties using adaptive artificial potential function method

In this paper,an adaptive artificial potential function(AAPF)method is developed for spacecraft formation reconfiguration with multi-obstacle avoidance under navigation and control uncertainties.Furthermore,an improved Linear Quadratic Regular(ILQR)is proposed to track the reference trajectory and a Lyapunov-based method is employed to demonstrate the stability of the overall closed-loop system.Compared with the traditional APF method and the equal-collision-probability surface(ECPS)method,the AAPF method not only retains the advantages of APF method and ECPS method,such as low computational complexity,simple analytical control law and easy analytical validation progress,but also proposes a new APF to solve multi-obstacle avoidance problem considering the influence of the uncertainties.Moreover,the ILQR controller obtains high control accuracy to enhance the safe performance of the spacecraft formation reconfiguration.Finally,the effectiveness of the proposed AAPF method and the ILQR controller are verified by numerical simulations.

Reconstructing the Potential Function in a Formulation of Quantum Mechanics Based on Orthogonal Polynomials

In a recent reformulation of quantum mechanics, the properties of the physical system are derived from orthogonal polynomials that make up the expansion coefficients of the wavefunction in a complete set of square integrable basis. Here, we show how to reconstruct the potential function so that a correspondence with the standard formulation could be established. However, the correspondence places restriction on the kinematics of such problems.

On Conway's Potential Function for Colored Links

The Conway potential function （CPF） for colored links is a convenient version of the multi- variable Alexander-Conway polynomial. We give a skein characterization of CPF, much simpler than the one by Murakami. In particular, Conway＇s ＂smoothing of crossings＂ is not in the axioms. The proof uses a reduction scheme in a twisted group-algebra PnBn, where Bn is a braid group and Pn is a domain of multi-variable rational fractions. The proof does not use computer algebra tools. An interesting by-product is a characterization of the Alexander-Conway polynomial of knots.

The Potential Function for Double Square-Well Model and Its Application to Calculation of the Second Virial Coefficient

In the present paper,the mechanism of molecular aggregation and the character of potential function for square-well model have been investigated with the principle of molecular thermodynamics,leading to the potential function for double square-well(DSW) model,In addition,the equation of second virial coefficient for DSW model is derived from the statistical mechanics method.The above equation obtained has been verified by tests and the test results are excellent.It is concluded that this equation can well represent the behaviour of fluid molecules.

Analytical potential energy function for the electronic states ~2Π_(1/2) and ~2Π_(3/2) of O_2~x (x=+1,-1)

The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.