31 results about "Interaction potential" patented technology

The invention discloses a piezoelectric coefficient detection method. In the method, after a loading pulse direct current voltage is adopted, a microcell piezoelectric coefficient of a sample is tested by utilizing an alternating current voltage signal, so that a piezoelectric coefficient of a nonlinear piezoelectric sample can be tested; and when a piezoelectric coefficient of a material is tested, a direct current voltage applied to a sample to be tested is stopped, and the piezoelectric coefficient of the sample to be tested is detected under each quasi-static direct current bias voltage, namely each direct current pulse, by utilizing the applied alternating current voltage, so that load is prevented from being accumulated on the surface of the sample to be tested in the test due to the applied direct current electric field so as not to make a probe cantilever generate induction potential, the positional deviation of the probe cantilever caused by the interaction potential of a pinpoint electric field and the surface of the sample to be tested is avoided; and therefore, deviation of an optical circuit of an atomic force microscope is eliminated, and the testing accuracy is improved.

The invention relates to a protein folding parallel predicting method. The method includes the following steps: obtaining different protein structures through molecular dynamics simulation; setting different temperatures, and obtaining more protein structures with different conformations; partitioning the protein structures with different conformations through a conjugate cap molecule partitioning method, decomposing amino acids from proteins, and wearing a conjugate cap on each amino acid; calculating out the electrostatic potential of molecular fragments through quantum mechanics software to fit out the electric charge of each atom in each amino acid molecular fragment, and updating the electric charge of atoms in a molecule force field. To research protein folding, the scheme of considering a protein polarization effect and a copy interchange-based method are organically integrated, and then two difficult problems of atom interaction potential and a sampling technique in dynamics simulation can be overcome in order to achieve a good effect in protein folding simulation.

The invention provides a method for recovering gas content of shale. According to the method, the original gas content of the shale is recovered according to adsorption gas content and pore volume gas content, wherein on the theoretical bases of Polanyi adsorption potential, the London chromatic dispersion interaction potential energy theory and a gas state equation in combination of a core column methane isothermal adsorption curve, test data of gas components as well as porosity and water saturation of the shale, recovery of the adsorption gas content is acquired through adsorption gas content change of gas at the formation temperature and at the temperature of 95 DEG C in the analytical process and; recovery of the pore volume gas content is acquired by adopting test data of the porosity and the water saturation through the state equation. According to the method for recovering the gas content of the shale, the theoretical bases are further perfected, the original content of each gas component of the shale can be recovered, and mineability of a shale gas reservoir can be evaluated more accurately, more objectively and more comprehensively.

Provided is a flat metal particle-containing composition Including flat metal particles and a heterocyclic ring compound, wherein the heterocyclic ring compound has a silver interaction potential EAg which is lower than -1 mV.

The invention discloses a remote sensing image classification marking method based on a composite graph conditional random field in allusion to a classification marking problem of remote sensing images. The method comprises the steps of acquiring a training sample and a test sample through manual sample collection, wherein the training sample contains a category marking truth value; building a composite graph; defining a correlation potential function and an interaction potential function of the conditional random field; optimizing a conditional random field model through a quasi-Newton method; and carrying out reference on the test sample through a loop belief propagation algorithm so as to acquire a classification marking result. In the invention, the composite graph is built through combining a sparse graph which is capable of expressing global interaction information and a spatial graph which is capable of expressing local spatial interaction information, the data expression capacity of a graph structure is enhanced, thus the classification marking performance of the conditional random field is enhanced, and high classification marking precision is provided.

The present invention provides a metal nanowire-containing composition containing at a least metal nanowire and a heterocyclic compound having an interaction potential of less than −1 mV.

The invention discloses a piezoelectric coefficient detection method. After the method of the present invention adopts the loading pulse direct current voltage, utilizes the alternating current voltage signal to test the micro-area piezoelectric coefficient of the sample, can test the piezoelectric coefficient of the nonlinear piezoelectric sample; When testing the piezoelectric coefficient of the material, stop giving the sample to be tested Apply a DC voltage, and use the applied AC voltage to detect the piezoelectric coefficient of the sample to be tested under each quasi-static DC bias voltage, that is, each DC pulse, so as to avoid the accumulation of charges on the surface of the sample to be tested due to the application of a DC electric field during the test, This causes the probe cantilever to generate an induced potential, thereby avoiding the deviation of the position of the probe cantilever caused by the interaction potential between the electric field of the needle tip and the surface of the sample to be tested, thereby eliminating the deviation of the optical circuit of the atomic force microscope and improving the test accuracy.

The invention discloses an aluminium electrolysis fused salt system force field fitting method based on potential energy surface scanning. The method combining potential energy surface scanning with nonlinear fitting is suitable for a potential parameter of molecular dynamics simulation of an aluminium electrolysis fused salt system. The method comprises the steps that a potential energy surface between any two ions in the fused salt system is calculated; the interaction potential energy of charges and static electricity of the ions in fused salt is calculated; the static interaction potentialenergy among the ions is decomposed to obtain Buckingham potential energy; a nonlinear fitting method is adopted for fitting a Buckingham potential function, and the potential parameter suitable formolecular dynamics simulation of the fused salt system is obtained; according to the established potential parameter, the fused salt system is subjected to molecular dynamics simulation, and an ion structure and a transport property of the fused salt system are calculated. Based on the aluminium electrolysis fused salt system force field fitting method, the potential parameter suitable for molecular dynamics simulation of the fused salt system is established, the defect of potential parameter shortage is overcome, and the technical support is provided for research on the ion structure and thetransport property of the fused salt system.

Articles can be provided with odor resistance by applying a dispersion of a halogenated heterocyclic N-halamine in an inert liquid carrier onto the surface of the article and allowing the inert liquid carrier to penetrate into it. The N-halamine accordingly becomes deposited on the surface of the article after the inert liquid carrier penetrates into the article. This method can be used to provide odor resistance to a variety of substrates, including garbage bags. It can also be used to deposit other functional particulates onto the surface of substrates having sufficient porosity to take up the vehicle. For instance, such functional particles can be oxidants that display antimicrobial and / or enzyme inhibitory efficacy or particles having toxin interaction potentials through oxidative degradation or adsorption of toxic substances in air and / or water, such as fluoride uptake by metal oxide microparticles.

The invention belongs to the field of material molecular dynamics, relates to molecular dynamics modeling and potential function fitting methods of ternary alloy dual-phase materials, and specifically discloses a Ti-Al-V ternary alloy molecular dynamics α+β dual-phase geometry Model construction and potential function fitting method. First, according to the high-temperature X-ray diffraction test of α+β dual-phase titanium alloy, the Ti-Al-V ternary alloy at room temperature is divided into Ti-Al-dominated α phase and Ti-V-dominated β phase, and the The Voronoi subdivision method is used to construct polycrystalline models of α and β phases; the polycrystalline models of α and β phases are combined to construct a Ti‑Al‑V ternary alloy α+β multiphase polycrystalline model; based on the constructed multiphase polycrystalline The model uses the binary alloy 2NN‑MEAM potential function to fit the interaction relationship between atoms, and characterizes the atomic interaction potential of the Ti‑Al‑V ternary alloy system.

The invention discloses a method and system for restoring the geometrical appearance of the surface of a concave region of an object. According to the method, an interaction potential between an atomic force microscope tip in any shape and a measured object is expressed a function of a local principal curvature of the atomic force microscope tip; the tip rotates and two groups of acting force dataof a measured scanning point are recorded; the two groups of acting force data are compared to determine whether an obvious concave region occurs on the surface of the measured object; and if so, theheight of the atomic force microscope tip is adjusted twice, a vertical height between the atomic force microscope tip and the surface of the measured object is calculated based on a geometric approximation relationship, so that a real geometrical appearance of the obvious concave region of the surface of the measured object is restored. Therefore, the error of the atomic force microscope in thesurface concave region is corrected; a problem of image distortion of the existing atomic force microscope in the surface concave region is solved; and the detection precision of the surface concave region of the measured object is improved.

A method for calculating an interaction potential between filler particles in a polymeric material by using a computer is disclosed. The method comprises: arranging filler models and polymer models in a virtual space; calculating a free energy in the virtual space based on a mean field theory; obtaining parameters of the Lennard-Jones potential by approximating the free energy to the Lennard-Jones potential.

Articles can be provided with odor resistance by applying a dispersion of a halogenated heterocyclic N-halamine in an inert liquid carrier onto the surface of the article and allowing the inert liquid carrier to penetrate into it. The N-halamine accordingly becomes deposited on the surface of the article after the inert liquid carrier penetrates into the article. This method can be used to provide odor resistance to a variety of substrates, including garbage bags. It can also be used to deposit other functional particulates onto the surface of substrates having sufficient porosity to take up the vehicle. For instance, such functional particles can be oxidants that display antimicrobial and / or enzyme inhibitory efficacy or particles having toxin interaction potentials through oxidative degradation or adsorption of toxic substances in air and / or water, such as fluoride uptake by metal oxide microparticles.

Provided is a method for determining movements of band gaps of semiconductor nanocrystal quantum dots in different media. A quantum dot model in a medium background is established, a concept of image charges is introduced, the sizes and positions of mirror-image charges are determined, interaction potential energy of electrons, holes and the image charges is added to Hamiltonian of excitons, a Schrodinger equation of the excitons is solved by using a perturbation method to obtain a band-gap energy expression of the quantum dots in the medium background, the band gaps of the quantum dots in the medium background can be obtained by substituting exciton Bohr radiuses of the quantum dots, relative dielectric coefficients, particle sizes, body material band-gap energy, relative dielectric coefficients of the medium background and parameters into the expression, and the band-gap movements of the quantum dots in different background media are determined finally. By adopting the method, band-gap movements of the quantum dots identical in size in different background materials can be specifically calculated, and a direct and powerful tool is provided for design of photoelectronic devices and research on the optical characteristics of semiconductor nanocrystal materials.

The invention relates to a parallel prediction method for protein folding, comprising the following steps: different protein structures are obtained through molecular dynamics simulation; different temperatures are set, and more protein structures with different conformations are obtained through copy exchange; a conjugated cap molecular segmentation method is used Segment the protein structure of different conformations, decompose each amino acid from the protein, and put a conjugate cap on each amino acid molecular fragment; calculate the electrostatic potential of the molecular fragment through quantum mechanics software, so as to fit each amino acid The charge of each atom in the molecular fragment and updates the charge of atoms in the molecular force field. In order to study the protein folding problem, the present invention organically combines the above-mentioned scheme considering the protein polarization effect with the method based on replica swapping, so as to overcome the two major problems of atomic interaction potential and sampling technology in dynamic simulation, in order to be able to Better results were obtained in protein folding simulations.

The invention discloses an image semantic labeling method based on an energy model. In the image semantic labeling method, the image-semantic label in different regions of the original image is constructed by using the corresponding potential of the regional image-semantic label and the interaction potential between the semantic labels. The full energy function under the corresponding relationship is used to fuse the image context information and appearance information by using the full energy function. Compared with the contextual object classification models in the prior art that only use co-occurrence information between objects, or only use fixed spatial relationships and simple frequency counting methods, the full energy function proposed in the image semantic tagging method of the present invention passes through the fuzzy space The relationship makes full use of the spatial structure information between objects, effectively avoids the problem of semantic confusion, and improves the accuracy of semantic annotation.

The present invention provides a license plate recognition method and system under complex illumination, wherein the method includes: by positioning the license plate and character segmentation of multiple candidate positions, and obtaining Segment the probability value of each character segmentation position in the candidate position, and then obtain the optimal segmentation position of the character according to the probability value. The invention can solve the problem of license plate recognition in complex lighting environment and improve the recognition rate of the license plate.

The invention provides a parallel optimization method of large-scale molecular dynamics in nanofabrication, relating to a nanometer material mechanics performance testing technique. The method comprises the following steps: dividing a system into three-dimensional cube small girds according to a cut-off radius describing the interaction potential of the system; except the border grid, constructing a near atom interaction table of atoms in a centre gird on a cube (two dimension square) consisting of 27 adjacent small girds; constructing a near atom interaction table of all the atoms in the system by the same method; according to the interaction range of a cutter, a pressure head (if the system is provided with the cutter and the pressure head) and a workpicece, constructing a near atom interaction table of workpiece atoms and cutter as well as pressure head atoms in the interaction range taking the cutter and pressure head as the centre; and finally taking the three-dimensional cube small gird as a unit, and carrying out division on a node calculation task in a parallel program. The invention can improve the simulation scale of an MD in a nanometer project.

The invention relates to a graphics processing unit based discrete simulation computation method of a multicomponent system, which is realized on a parallel computation system comprising multiple computation nodes, wherein the computation nodes are provided with graphics processing units (GPU). The discrete simulation computation method comprises the following steps of: decomposing the space of the multicomponent system to be simulated; establishing the mapping relationship between granules and grids inside the multicomponent system; (3) distributing the information of the granules to thread blocks inside the GPUs arranged on the multiple computation nodes, and storing the interaction potential parameters and the simulation setting information of the granules into internal storages of theGPUs; computing acting force born by the granules on the GPUs, and updating the speed and the positions of the granules according to the acting force; and before the simulation of the multicomponent system is completed, repeating executing steps completed in the GPUs till a simulated result is output from the parallel computation system after the simulation is completed. The invention solves the problem of low efficiency caused by selection when the GPUs compute multiple interaction potentials and greatly enhances the computation efficiency compared with a CPU.