The coalbed methane production potential method for optimization of wells location selection

A gas production potential method for optimization of gas wellsite locations selection is proposed in terms of the coalbed gas resources volume and the recoverability. The method uses the actual data about reservoirs in a coalbed gas field in central China to optimize wellsite locations in the studied area in combination with the dynamic data about actual production in the coalbed gas field, selects a favorable subarea for gas wells deployment. The method is established based on the basic properties of coal reservoirs, in combination with the coalbed thickness and the gas content to make an analysis of the gas storage potential of a coal reservoir, as well as resources volume and the permeability of a coal reservoir. This method can be popularized for optimization of wellsite locations in other methane gas development areas or blocks.

Potential method of integration for solving the equations of mechanical systems

This paper is intended to apply a potential method of integration to solving the equations of holonomic and nonholonomic systems. For a holonomic system, the differential equations of motion can be written as a system of differential equations of first order and its fundamental partial differential equation is solved by using the potential method of integration. For a nonholonomic system, the equations of the corresponding holonomic system are solved by using the method and then the restriction of the nonholonomic constraints on the initial conditions of motion is added.

Selectivity of Parvalbumin B Protein Binding to Ca^(2+) and Mg^(2+) at an Ab Initio QM/MM Level Using the Reference-Potential Method

Ion selectivity in protein binding sites is of great significance to biological functions.Although additive force fields have been successfully applied to various protein-related studies,it is difficult to well capture the subtle metal-protein interaction for the prediction of ion selectivity,due to the remarkable polarization and charge transfer effect between the metals and the surrounding residues.Quantum mechanics-based methods are well-suited for dealing with these systems,but they are too costly to apply in a direct manner.In this work,the reference-potential method(RPM)was used to measure the selectivity for calcium and magnesium cations in the binding pocket of parvalbumin B protein by calculating the free energy change associated with this substitution reaction at an ab initio quantum mechanics/molecular mechanics(QM/MM)level.The alchemical transformations were performed at the molecular mechanics level,and the relative binding free energy was then corrected to the QM/MM level via thermodynamic perturbation.In this way,the free energy change at the QM/MM level for the substitution reaction was obtained without running the QM/MM simulations,thus remarkably enhancing the efficiency.In the reweighting process,we found that the selection of the QM region greatly affects the accuracy of the QM/MM method.In particular,the charge transfer effect on the free energy change of a reaction cannot be neglected.

EVOLUTION OF CREEP-FATIGUE DAMAGE IN TYPE 304STAINLESS STEEL AND ITS DETECTION BY ELECTRICALPOTENTIAL METHOD

Creep-fatigue test was carried out using smooth round bar specimens of Type 304 stainless steel. Cavities and small cracks on the cross-section of the specimen were carefully observed by a scanning laser microscope. Moreover, direct current electrical potential method (DC-EPM) was applied in order to evaluate non-destructively the distribution of internal cracks. The distribution evaluated by DC-EPM agrees well with the actual one. (Edited author abstract) 9 Refs.

Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

Potential-dependent insights into the origin of high ammonia yield rate on copper surface via nitrate reduction:A computational and experimental study

Focusing on revealing the origin of high ammonia yield rate on Cu via nitrate reduction(NO3RR),we herein applied constant potential method via grand-canonical density functional theory(GC-DFT)with implicit continuum solvation model to predict the reaction energetics of NO3RR on pure copper surface in alkaline media.The potential-dependent mechanism on the most prevailing Cu(111)and the minor(100)and(110)facets were established,in consideration of NO_(2)_(−),NO,NH_(3),NH_(2)OH,N_(2),and N_(2)O as the main products.The computational results show that the major Cu(111)is the ideal surface to produce ammonia with the highest onset potential at 0.06 V(until−0.37 V)and the highest optimal potential at−0.31 V for ammonia production without kinetic obstacles in activation energies at critical steps.For other minor facets,the secondary Cu(100)shows activity to ammonia from−0.03 to−0.54 V with the ideal potential at−0.50 V,which requires larger overpotential to overcome kinetic activation energy barriers.The least Cu(110)possesses the longest potential range for ammonia yield from−0.27 to−1.12 V due to the higher adsorption coverage of nitrate,but also with higher tendency to generate di-nitrogen species.Experimental evaluations on commercial Cu/C electrocatalyst validated the accuracy of our proposed mechanism.The most influential(111)surface with highest percentage in electrocatalyst determined the trend of ammonia production.In specific,the onset potential of ammonia production at 0.1 V and emergence of yield rate peak at−0.3 V in experiments precisely located in the predicted potentials on Cu(111).Four critical factors for the high ammonia yield and selectivity on Cu surface via NO3RR are summarized,including high NO3RR activity towards ammonia on the dominant Cu(111)facet,more possibilities to produce ammonia along different pathways on each facet,excellent ability for HER inhibition and suitable surface size to suppress di-nitrogen species formation at high nitrate coverage.Overall,our work provides comprehensive potential-dependent insights into the reaction details of NO3RR to ammonia,which can serve as references for the future development of NO3RR electrocatalysts,achieving higher activity and selectivity by maximizing these characteristics of copper-based materials.

A potential integration method for Birkhoffian system

This paper is intended to apply the potential integration method to the differential equations of the Birkhoffian system. The method is that, for a given Birkhoffian system, its differential equations are first rewritten as 2n first-order differential equations. Secondly, the corresponding partial differential equations are obtained by potential integration method and the solution is expressed as a complete integral. Finally, the integral of the system is obtained.

Guest Review:Potential theory method for 3D crack and contact problems of multi-field coupled media: A survey

This paper presents an overview of the recent progress of potential theory method in the analysis of mixed boundary value problems mainly stemming from three-dimensional crack or contact problems of multi-field coupled media. This method was used to derive a series of exact three dimensional solutions which should be of great theoretical significance because most of them usually cannot be derived by other methods such as the transform method and the trial-and-error method. Further, many solutions are obtained in terms of elementary functions that enable us to treat more complicated problems easily. It is pointed out here that the method is usually only applicable to media characterizing transverse isotropy, from which, however, the results for the isotropic case can be readily obtained.

Recursion-transform method and potential formulae of the m×n cobweb and fan networks

In this paper, we made a new breakthrough, which proposes a new recursion–transform（RT） method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m × n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms.

The dimension split element-free Galerkin method for three-dimensional potential problems

This paper presents the dimension split element-free Galerkin （DSEFG） method for three-dimensional potential problems, and the corresponding formulae are obtained. The main idea of the DSEFG method is that a three-dimensional potential problem can be transformed into a series of two-dimensional problems. For these two-dimensional problems, the improved moving least-squares （IMLS） approximation is applied to construct the shape function, which uses an orthogonal function system with a weight function as the basis functions. The Galerkin weak form is applied to obtain a discretized system equation, and the penalty method is employed to impose the essential boundary condition. The finite difference method is selected in the splitting direction. For the purposes of demonstration, some selected numerical examples are solved using the DSEFG method. The convergence study and error analysis of the DSEFG method are presented. The numerical examples show that the DSEFG method has greater computational precision and computational efficiency than the IEFG method.

Fast Measurement of Dielectric Conductivity for Space Application by Surface Potential Decay Method

Surface potential decay of polymers for electrical insulation can help to determine the dark conductivity for spacecraft charging analysis. Due to the existence of radiation-induced conductivity, it decays fast in the first few hours after irradiation and exponentially slowly for the remaining time. The measurement of dark conductivity with this method usually takes the slow part and needs a couple of days. Integrating the Fowler formula into the deep dielectric charging equations, we obtain a new expression for the fast decay part. The experimental data of different materials, dose rates and temperatures are fitted by the new expression. Both the dark conductivity and the radiation-induced conductivity are derived and compared with other methods. The result shows a good estimation of dark conductivity and radiation-induced conductivity in high-resistivity polymers, which enables a fast measurement of dielectric conductivity within about 600 rain after irradiation.

Energy Spectrum for a Short-Range 1/r Singular Potential with a Non-Orbital Barrier Using the Asymptotic Iteration Method

Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the first attempt at calculating the energy spectrum for this potential, which was introduced by H. Bahlouli and A. D. Alhaidari and for which they obtained the “potential parameter spectrum”. Our results are also independently verified using a direct method of diagonalizing the Hamiltonian matrix in the J-matrix basis.

Numerical Study of φ^4 Model by Potential Importance Sampling Method

We investigate the phenomena of spontaneous symmetry breaking for φ^4 model on a square lattice in the parameter space by using the potential importance samplingmethod, which was proposed by Milchev, Heermann, and Binder [J. Star. Phys. 44 （1986） 749]. The critical values of the parameters allow us to determine the phase diagram of the model. At the same time, some relevant quantifies such as susceptibility and specific heat are also obtained.

Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.

Identification and evaluation of shale oil micromigration and its petroleum geological significance

Taking the Lower Permian Fengcheng Formation shale in Mahu Sag of Junggar Basin,NW China,as an example,core observation,test analysis,geological analysis and numerical simulation were applied to identify the shale oil micro-migration phenomenon.The hydrocarbon micro-migration in shale oil was quantitatively evaluated and verified by a self-created hydrocarbon expulsion potential method,and the petroleum geological significance of shale oil micro-migration evaluation was determined.Results show that significant micro-migration can be recognized between the organic-rich lamina and organic-poor lamina.The organic-rich lamina has strong hydrocarbon generation ability.The heavy components of hydrocarbon preferentially retained by kerogen swelling or adsorption,while the light components of hydrocarbon were migrated and accumulated to the interbedded felsic or carbonate organic-poor laminae as free oil.About 69% of the Fengcheng Formation shale samples in Well MY1 exhibit hydrocarbon charging phenomenon,while 31% of those exhibit hydrocarbon expulsion phenomenon.The reliability of the micro-migration evaluation results was verified by combining the group components based on the geochromatography effect,two-dimension nuclear magnetic resonance analysis,and the geochemical behavior of inorganic manganese elements in the process of hydrocarbon migration.Micro-migration is a bridge connecting the hydrocarbon accumulation elements in shale formations,which reflects the whole process of shale oil generation,expulsion and accumulation,and controls the content and composition of shale oil.The identification and evaluation of shale oil micro-migration will provide new perspectives for dynamically differential enrichment mechanism of shale oil and establishing a“multi-peak model in oil generation”of shale.

Quantum dynamics within curved thin layers with deviation

Combining the deviation between thin layers' adjacent surfaces with the confining potential method applied to the quantum curved systems,we derive the effective Schr?dinger equation describing the particle constrained within a curved layer,accompanied by a general geometric potential V_(gq) composed of a compression-corrected geometric potential V_(gq)~*and a novel potential V_(gq)~(**) brought by the deviation.Applying this analysis to the cylindrical layer emerges two types of deviation-induced geometric potential,resulting from the the cases of slant deviation and tangent deviation,respectively,which strongly renormalizes the purely geometric potential and contribute to the energy spectrum based on a very substantial deepening of bound states they offer.

Improved Calculation of Vibrational Energy Levels in F2 Molecule using the RKR Method

The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.

Analytical mechanics methods for solving Whittaker equations

The purpose of this paper is to study the solution of the celebrated Whittaker equations by using analytical mechanics methods, including the Lagrange-Noether method, Hamilton-Poisson method and potential integral method.

Trajectory tracking and obstacle avoidance method for robots based on fast terminal sliding mode

For accurate trajectory tracking and obstacle avoidance in finite time of a nonholonomic mobile robot,a trajectory tracking controller based on global fast terminal sliding mode method is proposed,which has the advantages of chattering-free and adjustable convergence time.First of all,the kinematics model of the robot is established in mobile carrier coordinates.Secondly,the global structure including terminal attractor and exponential convergence of the fast terminal sliding mode trajectory tracking controller is proved by Lyapunov stability theory,ensuring that the trajectory and heading angle tracking error converges to a smaller zero range in finite time.Finally,the artificial potential field obstacle avoidance method is introduced to make the robot not only track the reference trajectory strictly,but also avoid the obstacles.The simulation results show that the proposed method can achieve a stable tracking control in finite time for a given reference trajectory.

Higher-Order Line Element Analysis of Potential Field with Slender Heterogeneities

Potential field due to line sources residing on slender heterogeneities is involved in various areas,such as heat conduction,potential flow,and electrostatics.Often dipolar line sources are either prescribed or induced due to close interaction with other objects.Its calculation requires a higher-order scheme to take into account the dipolar effect as well as net source effect.In the present work,we apply such a higher-order line element method to analyze the potential field with cylindrical slender heterogeneities.In a benchmark example of two parallel rods,we compare the line element solution with the boundary element solution to show the accuracy as a function in terms of rods distance.Furthermore,we use more complicated examples to demonstrate the capability of the line element technique.