CN109785911A - The determination method and apparatus of gas and metal material surface adsorpting type - Google Patents
The determination method and apparatus of gas and metal material surface adsorpting type Download PDFInfo
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Abstract
This application involves the determination method and apparatus of a kind of gas and metal material surface adsorpting type.The described method includes: obtaining air insulation electric power apparatus information；Air insulation electric power apparatus information includes: gas information and metal material information；According to gas information and metal material information, matching obtains pre-stored adsorption structure model；Rock-steady structure according to adsorption structure model, after determining gas and metal material absorption；The adsorption energy of gas and metal material is calculated according to rock-steady structure；The adsorpting type of gas and metal material is determined according to adsorption energy.Gas and metal material surface adsorpting type can quickly be determined using this method, and accuracy rate is high.
Description
Technical field
This application involves air insulation electric power apparatus technical fields, inhale more particularly to a kind of gas and metal material surface
Determination method, apparatus, computer equipment and the storage medium of subordinate class type.
Background technique
Air insulation electric power apparatus, the power equipment being made of insulating gas and ionization device, including gas-insulated gold
Category gas insulated metal enclosed swit chgear (GIS), gas-insulated power transfer conduit (GIL) and gas-insulated transformer (GIT) etc., are widely used in
In electric system, for electric system safe and stable operation play the role of it is vital.Although air insulation electric power apparatus
With good function and effect, but all kinds of insulating gas (such as the SF in power equipment6, dry air, nitrogen and various
Novel environment friendly insulating gas etc.) it certainly will be in contact with a variety of materials in power equipment (such as metal, rubber) etc., so as to cause gas
Body and the incidental interaction of material surface, the i.e. absorption of gas on the surface of the material.Wherein, absorption be divided into physical absorption and
Chemisorption.Although both absorption all can be that gas molecule and material form more stable structure, one side shadow is adsorbed
Metal surface property is rung, gas isolated effect is on the other hand influenced.Therefore, learning gas is just shown with material surface adsorpting type
It obtains particularly important.
Currently, common power equipment surface is all metal material in most common air insulation electric power apparatus, therefore grind
Study carefully gas and metal material surface adsorpting type is just more important.However, correlative study and few.
Summary of the invention
Based on this, it is necessary in view of the above technical problems, provide one kind and be able to solve gas and metal material surface absorption
The gas of type problem and determination method, apparatus, computer equipment and the storage medium of metal material surface adsorpting type.
A kind of determination method of gas and metal material surface adsorpting type, which comprises
Obtain air insulation electric power apparatus information；The air insulation electric power apparatus information includes gas information and metal material
Expect information；
According to the gas information and the metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to the adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of the gas Yu the metal material is calculated according to the rock-steady structure；
The adsorpting type of the gas Yu the metal material is determined according to the adsorption energy.
The adsorpting type includes chemisorption in one of the embodiments,；Further include:
It is calculated according to the rock-steady structure between two atoms that distance is nearest in the gas and the metal material
Mayr bond order value；
When the Mayr bond order value is greater than preset value, determine the adsorpting type for chemisorption.
The mode of the adsorption structure model is generated in one of the embodiments, comprising:
Molecular structure modeling is carried out to the gas according to the gas information, and according to the molecular structure after modeling
SCF equation is solved using quantum chemistry calculation, generates the optimization molecular structure of the gas；
Metal cluster modeling, and root are carried out to the metal material using clustering model mode according to the metal material information
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, generates the optimization metal of the metal material
Cluster structure；
According to the optimization molecular structure, the optimization metal cluster structure and preset modeler model, the suction is obtained
Attached structural model.
SCF is being solved using quantum chemistry calculation according to the molecular structure after modeling in one of the embodiments,
Equation, in the step of obtaining the molecular structure of the gas, comprising:
SCF equation is solved using quantum chemistry calculation according to the molecular structure after modeling, obtains the first of the gas
Walk molecular structure；
The preliminary molecular structure is compared with pre-stored molecular structure test data, and to described preliminary point
Minor structure is corrected, and generates the optimization molecular structure of the gas.
SCF is being solved using quantum chemistry calculation according to the metal cluster after modeling in one of the embodiments,
Equation, in the step of generating the optimization metal cluster structure of the metal material, comprising:
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, obtains the metal material
Preliminary metal cluster structure；
The preliminary metal cluster structure is compared with pre-stored metal cluster structural test data, and to institute
It states preliminary metal cluster structure to be corrected, generates the optimization metal cluster structure of the metal material.
In one of the embodiments, after according to the adsorption structure model, determining gas and metal material absorption
In the step of rock-steady structure, comprising:
SCF equation is solved using quantum chemistry calculation to the adsorption structure model, gas is obtained and metal material adsorbs
Rock-steady structure afterwards.
In one of the embodiments, according to the optimization molecular structure, the optimization metal cluster structure and preset
Modeler model obtains the adsorption structure model, comprising:
According to molecule described in the optimization molecular structure and the optimization metal cluster structure determination and the metal material
Adsorption site and the molecular orientation；
According to the adsorption site and the molecular orientation, the adsorption structure model is obtained.
A kind of determining device of gas and metal material surface adsorpting type, described device include:
Power equipment data obtaining module, for obtaining air insulation electric power apparatus information；The gas-insulated electric power is set
Standby information includes gas information and metal material information；
Adsorption structure matching module, for according to the gas information and the metal material information, matching to be obtained in advance
The adsorption structure model of storage；
Rock-steady structure determining module is used for according to the adsorption structure model, after determining gas and metal material absorption
Rock-steady structure；
Adsorption energy computing module, for calculating the absorption of the gas Yu the metal material according to the rock-steady structure
Energy；
Adsorpting type determining module determines the absorption class of the gas Yu the metal material according to the adsorption energy
Type.
A kind of computer equipment can be run on a memory and on a processor including memory, processor and storage
Computer program, the processor perform the steps of when executing the computer program
Obtain air insulation electric power apparatus information；The air insulation electric power apparatus information includes gas information and metal material
Expect information；
According to the gas information and the metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to the adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of the gas Yu the metal material is calculated according to the rock-steady structure；
The adsorpting type of the gas Yu the metal material is determined according to the adsorption energy.
A kind of computer readable storage medium, is stored thereon with computer program, and the computer program is held by processor
It is performed the steps of when row
Obtain air insulation electric power apparatus information；The air insulation electric power apparatus information includes gas information and metal material
Expect information；
According to the gas information and the metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to the adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of the gas Yu the metal material is calculated according to the rock-steady structure；
The adsorpting type of the gas Yu the metal material is determined according to the adsorption energy.
Obtain air insulation electric power apparatus information；The air insulation electric power apparatus information includes gas information and metal material
Expect information；
According to the gas information and the metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to the adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of the gas Yu the metal material is calculated according to the rock-steady structure；
The adsorpting type of the gas Yu the metal material is determined according to the adsorption energy.
Determination method, apparatus, computer equipment and the storage medium of above-mentioned gas and metal material surface adsorpting type lead to
Acquisition air insulation electric power apparatus information is crossed, thus, according to the gas information and metal material of air insulation electric power apparatus information
Information is matched with pre-stored adsorption structure model, obtains the corresponding adsorption structure mould of the air insulation electric power apparatus
Type, so that the rock-steady structure after gas and metal material adsorb is determined, so that rock-steady structure calculates gas according to adsorption structure model
The adsorption energy of body and metal material can determine the adsorpting type of gas and metal material according to adsorption energy.This method processing
Process is simple and convenient, can quickly determine the adsorpting type of gas and metal material, and accuracy rate is high.
Detailed description of the invention
Fig. 1 is the flow diagram of the determination method of gas and metal material surface adsorpting type in one embodiment；
Fig. 2 is the flow diagram that the method for gas and metal material surface type of action is determined in one embodiment；
Fig. 3 is the flow diagram that the mode of adsorption structure model is generated in one embodiment；
Fig. 4 is the structure chart of gas C4F7N molecular structure modeling in one embodiment；
Fig. 5 is the structure chart of metal copper clusters modeling in another embodiment；
Fig. 6 is C4F7N and the rock-steady structure figure after metal polluted by copper in one embodiment；
Fig. 7 is the structural block diagram of the determining device of gas and metal material surface adsorpting type in one embodiment；
Fig. 8 is the internal structure chart of computer equipment in one embodiment.
Specific embodiment
It is with reference to the accompanying drawings and embodiments, right in order to which the objects, technical solutions and advantages of the application are more clearly understood
The application is further elaborated.It should be appreciated that specific embodiment described herein is only used to explain the application, not
For limiting the application.
The determination method of gas provided by the present application and metal material surface adsorpting type.This method applies in terminal,
Terminal can be personal computer, laptop etc..
Corresponding application program can be run in terminal, it, can basis in gas and metal material surface adsorpting type
Air insulation electric power apparatus information matches can determine gas and gold to corresponding adsorption structure model, according to adsorption structure model
Rock-steady structure after belonging to material absorption calculates adsorption energy according to rock-steady structure, thus by completing gas and gold according to adsorption energy
Belong to the determination of material surface adsorpting type.
In one embodiment, as shown in Figure 1, providing the determination side of a kind of gas and metal material surface adsorpting type
Method is applied to be illustrated for terminal in this way, comprising the following steps:
Step 102, air insulation electric power apparatus information is obtained；Air insulation electric power apparatus information includes gas information and gold
Belong to material information.
Wherein, common a kind of equipment in air insulation electric power apparatus electric system, including gas insulating metal closed type
Combined electrical apparatus (GIS), gas-insulated power transfer conduit (GIL) and gas-insulated transformer (GIT).
Air insulation electric power apparatus information is the set of air insulation electric power apparatus, generally includes air insulation electric power apparatus
Type (being the air insulation electric power apparatus of that type), gas class can determine according to the type of air insulation electric power apparatus
The type of type and metal material.Gas is usually insulating gas, including SF6、CO2、C4F7N etc.；Metal material includes common
Metal, such as silver, iron, copper.
Specifically, it needs to be determined that gas and metal material surface type of action in air insulation electric power apparatus, by obtaining
Air insulation electric power apparatus information is taken, gas information and metal material information can be obtained.
Step 104, according to gas information and metal material information, matching obtains pre-stored adsorption structure model.
Specifically, adsorption structure model is stored in terminal, the type of adsorption structure model and gas and metal material
Related, a kind of gas and a kind of metal material are at least corresponding with a kind of adsorption structure model, therefore, according to gas information and metal
Material information is matched to corresponding adsorption structure model.When a gas and metal material there are multiple adsorption structure models, lead to
It often needs to analyze each adsorption structure model, to obtain optimal result.
Step 106, the rock-steady structure according to adsorption structure model, after determining gas and metal material absorption；
According to adsorption structure model, the stable knot after analysis is assured that gas and metal material absorption is carried out to model
Structure；Model is carried out to be usually using quantum chemistry calculation solution, such as self-consistent field analytic approach in analytic process.
Step 108, the adsorption energy of gas and metal material is calculated according to rock-steady structure；
After determining the rock-steady structure after gas and metal material absorption, rock-steady structure can be analyzed, so that it may
Obtain the adsorption energy of gas and metal material, wherein adsorption energy is usually according to the energy before the energy of rock-steady structure and absorption
Come what is calculated.
Step 110, the adsorpting type of gas and metal material is determined according to adsorption energy.
Since every kind of adsorpting type is all corresponding with corresponding adsorption energy, i.e. adsorption energy difference adsorpting type is then different；Therefore
Adsorpting type is assured that according to adsorption energy.Gas with various insulating power equipment can be directed to after determining adsorpting type
The requirement of matter selects corresponding insulating gas and metal material.
In a specific embodiment, a kind of adsorption energy calculation is provided.Wherein adsorption energy is indicated with energy:
Ead=Egas-meatal-Egas-Emeatal
Wherein EadIndicate adsorption energy, Egas-meatalIt is the energy of rock-steady structure after gas-metal cluster is adsorbed, EgasIt is gas
The energy of body molecule, EmeatalEnergy when being independent calculating metal cluster.
The determination method of above-mentioned gas and metal material surface adsorpting type, by obtaining air insulation electric power apparatus letter
Breath, thus, according to the gas information and metal material information of air insulation electric power apparatus information, with pre-stored adsorption structure
Model is matched, and the corresponding adsorption structure model of the air insulation electric power apparatus is obtained, thus according to adsorption structure model, really
Rock-steady structure after determining gas and metal material absorption, so that rock-steady structure calculates the adsorption energy of gas and metal material, according to
Adsorption energy can determine the adsorpting type of gas and metal material.This method treatment process is simple and convenient, can quickly determine
The adsorpting type of gas and metal material, and accuracy rate is high.
In one embodiment, as shown in Fig. 2, providing a kind of method of determining gas and metal material surface type of action
Schematic flow chart, the specific steps are as follows:
Wherein, adsorpting type includes chemisorption；
Step 202, the Mayr between two atoms that distance is nearest in gas and metal material is calculated according to rock-steady structure
Bond order value.
Wherein, bond order is also known as bond order, is a kind of numerical value that two adjacent atomic bonding intensity are indicated in molecular orbital method.
For diatomic molecule, the half of bonding electrons number and the difference of antibonding electron number, referred to as bond order.Forming covalent bond
When, the electronics on bonding orbital is known as bonding electrons, it reduces the energy of system, advantageously forms stable key；Antibonding orbital
Electronics on road is referred to as antibonding electron, it increases the energy of system, is unfavorable for forming stable key.As it can be seen that bond order is to measure
The relatively strong and weak parameter of chemical bond, bond order is bigger, and key is more stable, if bond order is zero, is unable to bonding；Bond order energy reactive material
Structure, so as to determine adsorpting type.Mayer bond order is determined according to atomic density matrix overlapping matrix, physics sheet
Matter may be considered the electronics logarithm shared between corresponding two atoms of measurement, suction-operated between the atom of energy accurate response substance.
Therefore, in the present embodiment, by calculating the Mayr bond order value between two atoms nearest in gas and metal material, according to
Mayr bond order value is it may determine that adsorpting type.Common Mayr bond order value calculating method can be wave function analysis.
Step 204, when Mayr bond order value is greater than preset value, determine that adsorpting type is chemisorption.
Specifically, Mayr bond order value is compared with preset value, when Mayr bond order value is greater than preset value, judgement absorption class
Type is chemisorption.Preset value is usually a test value, and usual value is 0.5.
In the present embodiment, a kind of mode that chemisorption determines is provided, most by distance in calculating gas and metal material
Mayr bond order value between two close atoms, then according to Mayr bond order value it is determined that whether being chemisorption.The party
Method is more intuitive, and deterministic process is more convenient.
In another embodiment, as shown in figure 3, providing a kind of mode schematic flow chart for generating adsorption structure model,
Specific step is as follows:
Step 302, molecular structure modeling is carried out to gas according to gas information, and is utilized according to the molecular structure after modeling
Quantum chemistry calculation solves SCF equation, generates the optimization molecular structure of gas.
Wherein, SCF (self-consistent field) refers to self-consistent field, is that a kind of solve is determined with multiparticle system entirely
The approximation method of state Schrodinger equation.It approximatively replaces other particles to the phase interaction of any one particle with a mean field
With again this mean field can be indicated with simple grain wavelet function, so that the Schrodinger equation of multiparticle system is simplified to simple grain wavelet
Nonlinear System of Equations that function is met solves.This solution cannot a step find out, use iterative method Approach by inchmeal, until front and back two
Secondary calculated result (reaches front and back to be in harmony certainly) until meeting required precision, and the mean field at this moment obtained is known as self-consistent field.SCF
Its essence of equation is exactly SCF calculation formula.
SCF in order to facilitate understanding provides a detailed explanation.Microsystem is needed to use by apparent quantum effect
Quantum mechanics research, it describes the state of particle by wave function.The position that particle does not determine, behavior expression go out wave-particle two as
Property.The equation of motion of system is described by Schrodinger equation.Stable state Schrodinger equation can be write as operator form:
In formula, E is particle energy, and ψ is the wave function of particle,For Hamiltonian operator:
In formula,For reduced Planck constant, m is mass particle, and x is particle coordinate, and V is outer gesture.Utilize Schrodinger side
Journey needs are together considered electronics and atomic nucleus in a manner of quantum mechanics, are handled so extremely complex.Born-Oppenheimer
It is approximately critical approximation in quantum chemistry calculation, it is big more than electronics in view of nuclear quality, therefore quantum effect
Also much smaller than electronics.So nuclear location approximation is considered as fixation when solving electron wave function, can be solved under each core coordinate R
Corresponding electron energy Eele.The Hamiltonian operator of molecular system is complex, analytically can not accurately solve.Therefore in this reality
It applies in example using Born-Oppenheime method.
In the case where Born-Oppenheimer is approximate, the energy of molecular structure system is the function of many variables of core coordinate:
E(R1, R2... RN) (3)
In formula, Ri, wherein i=1,2 ... N are nuclear coordinate.The corresponding system energy of the geometry of one molecule
Magnitude, the energy under different IPs coordinate is together more at potential energy level.The purpose of geometry optimization is find system potential energy level minimum
Point, the minimal point finally converged to first guess that structure is related with what is provided when modeling.Geometry optimization is mathematically equivalent to find more
Meta-function extreme-value problem:
In formula, FiFor i-th in system nuclear stress, it is equal to energy to the negative vector of the derivative of the core coordinate.
The essential idea of common algorithm is Newton method when carrying out geometry optimization in quantum chemistry, finds extreme value point process
Displacement formula are as follows:
Rk+1=Rk-H-1(Rk)g(Rk) (5)
In formula, R is whole atomic coordinates, is indicated in the form of column vector；H is Hessian matrix；G is gradient vector, namely
The negative value of stress.
Process using method iterative solution formula (4) of formula (5) is a numerical process, passes through four in practical study
Standard judges convergence precision:
Maximum weighted:
The equal Fang Shouli of root:
Maximum displacement:
Root mean square displacement:
In formula, i=1,2 ... N, after this four standards all reach certain convergence limit, it is believed that geometry optimization is
Through completing.After the completion of the optimization, the molecular structure of gas can be obtained.
In a kind of specific embodiment, select suitable theoretical level to carry out structure optimization gas molecule, arrive
The optimization molecular structure of gas, this not only ensure that the validity of result, but also can save calculating time-consuming.For common light element
(even period 4 in first three period), geometry optimization is completed under B3LYP-D3/6-311G (d, p) rank；And when in system
When having compared with heavy element (period 5 and after), geometry optimization is completed under B3LYP-D3/def2TVZP rank, is used at this time
Base group has used pseudo potential to heavy element, greatly reduces calculating time-consuming, has allowed also for relativistic effect to calculated result
Influence.Wherein, B3LYP is a kind of very common a kind of functional in DFT theory, and 6-31G (d, p) is the base for describing atom
Group, 6 be the description to inner orbit, and with 6 Gaussian functions, (GTO indicates a slater function (STO), and 31 be valence layer rail
Road is described with two groups of STO, and every group of STO is indicated with 3 and 1 GTO respectively, and d is the polarization function done to non-H atom, and p is pair
Polarization function that H atom is done and B3LYP-D3 method is the theoretical method that dispersion correction is introduced to B3LYP method, can improve
The calculating of weak interaction.
Step 304, metal cluster modeling, and root are carried out to metal material using clustering model mode according to metal material information
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, generates the optimization metal cluster structure of metal material.
Specifically, metal material uses clustering model analogue body phase property, different surface types is modeled, i.e. metal
Cluster modeling.Generate the theory of the use of the optimization metal cluster structure of metal material and the optimization molecular structure for generating gas
It is theoretical similar, only carrying out metal cluster modeling process difference.Model detailed process are as follows: a, metal cluster will be with 3~5 layers of gold
Belong to atom to establish model, body Xiang Tedian can not be embodied if the number of plies is excessively few；If the number of plies is excessive, it is time-consuming that calculating will be obviously increased
But computational accuracy can not be promoted；B, the multiple layer metal elementide model mentioned in a is also needed to embody body Xiang Tedian
By the atom in addition to contacting with gas molecule direction vacuum surface, the atom of remaining edge is intended to freeze core coordinate.So
The metal cluster structure of metal material can be obtained using SCF equation afterwards.
In a kind of specific embodiment, select suitable theoretical level to carry out structure optimization in metal material, arrive
The metal cluster structure of metal material, this not only ensure that the validity of result, but also can save calculating time-consuming.The optimization of metal cluster
Calculate with gas molecule show significantly it is different for common metal, in addition to lighter magnesium and aluminium can use and gas molecule
Other than being optimized using identical calculating rank, that is, B3LYP-D3/6-311G (d, p), other common metals such as copper, silver etc. compared with
The element of weight is required to optimize in B3LYP-D3/Lanl08 theoretical level, and the group used at this time belongs to preferable pseudo potential
Base group not only considers relativistic effect for heavier metal system, but also considerably reduces calculating time-consuming.
Step 306, according to optimization molecular structure, optimization metal cluster structure and preset modeler model, absorption knot is obtained
Structure model.
Specifically, optimization molecular structure, optimization metal cluster structure are placed in preset modeler model and can establish suction
Attached structural model.Wherein, preset modeler model refers to for establishing and inhaling according to optimization molecular structure, optimization metal cluster structure
The method of attached model generallys use Gaussian software to implement this method etc..
In the present embodiment, a kind of method for establishing Adsorption Model is provided, absorption mould can quickly be established according to this method
Type.
In one embodiment, SCF equation is being solved using quantum chemistry calculation according to the molecular structure after modeling, is obtaining gas
In the step of molecular structure of body, comprising:
SCF equation is solved using quantum chemistry calculation according to the molecular structure after modeling, generates the preliminary molecule knot of gas
Structure；
Preliminary molecular structure is compared with pre-stored molecular structure test data, and to preliminary molecular structure into
Row correction, generates the optimization molecular structure of gas.
In the present embodiment, SCF equation is solved using quantum chemistry calculation according to the molecular structure after modeling, generates gas
Then the preliminary molecular structure of gas is compared by preliminary molecular structure with test structure, i.e., to the preliminary molecule knot of gas
Structure is corrected, and generates the optimization molecular structure of gas, so that optimization molecular structure is more accurate.
In an embodiment, SCF equation is being solved using quantum chemistry calculation according to the metal cluster after modeling, is generating metal
In the step of optimization metal cluster structure of material, comprising:
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, obtains the preliminary gold of metal material
Belong to cluster structure；
Preliminary metal cluster structure is compared with pre-stored metal cluster structural test data, and to preliminary gold
Belong to cluster structure to be corrected, generates the optimization metal cluster structure of metal material.
In the present embodiment, SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, obtains metal material
The preliminary metal cluster structure of material, then the preliminary metal cluster structure of metal material is compared with test structure, i.e., to first
Single metal cluster structure is corrected, and generates the optimization metal cluster structure of metal material, so that optimization metal cluster structure is more
It is accurate to add.
In one embodiment, according to adsorption structure model, the rock-steady structure after gas and metal material adsorb is determined
In step, comprising:
SCF equation is solved using quantum chemistry calculation to adsorption structure model, after obtaining gas and metal material absorption
Rock-steady structure.
Specifically, SCF analysis is carried out to adsorption structure, the stable knot after gas and metal material absorption can be obtained.Point
Analysis process is similar with the optimization process of molecular structure of gas is generated.
In another embodiment, it according to optimization molecular structure, optimization metal cluster structure and preset modeler model, obtains
Adsorption structure model, comprising:
According to the adsorption site and molecule of optimization molecular structure and optimization metal cluster structure determination molecule and metal material
Direction；
According to adsorption site and molecular orientation, adsorption structure model is obtained.
Specifically, type and intensity of the evaluation gas when metal material surface adsorbs, needs to obtain gas in table
Rock-steady structure when face is adsorbed.Since there is a variety of possibilities for the positional relationship of gas molecule and metal cluster, so
It needs repeatedly to calculate different structures.Wherein different adsorption sites and gas molecular orientation are a Main Analysis points.Therefore,
In the present embodiment according to optimization molecular structure, optimization metal cluster structure and preset modeler model, adsorption structure mould is obtained
Type, needs the adsorption site and molecular orientation of molecule and metal material, and absorption point is different with molecular orientation available different
Adsorption structure；When determining the rock-steady structure after absorption according to adsorption structure, need to analyze each adsorption structure, most
One or several rock-steady structures of minimum energy are obtained eventually.Then adsorption energy is calculated separately according to one or stable structure structure,
Adsorpting type is finally obtained according to adsorption energy comprehensive analysis；The result that can be made using comprehensive analysis mode is more quasi-
Really.
It should be understood that although each step in the flow chart of Fig. 1-3 is successively shown according to the instruction of arrow,
These steps are not that the inevitable sequence according to arrow instruction successively executes.Unless expressly stating otherwise herein, these steps
Execution there is no stringent sequences to limit, these steps can execute in other order.Moreover, at least one in Fig. 1-3
Part steps may include that perhaps these sub-steps of multiple stages or stage are not necessarily in synchronization to multiple sub-steps
Completion is executed, but can be executed at different times, the execution sequence in these sub-steps or stage is also not necessarily successively
It carries out, but can be at least part of the sub-step or stage of other steps or other steps in turn or alternately
It executes.
In order to understand this programme, a specific embodiment is provided；It is specific to walk by taking insulating gas C4F7N and metallic copper as an example
Suddenly are as follows: (1) to C4F7N molecule modeling, such as Fig. 4, carry out geometry optimization after modeling, obtain the optimization structure of molecule；(2) to metal
Copper carries out cluster modeling, as shown in figure 5, wherein Fig. 5 (a) is main view, Fig. 5 (b) is top view, obtains the optimization knot of metallic copper
Structure；(3) C4F7N- copper clusters adsorption structure is modeled, obtains C4F7N- copper clusters rock-steady structure；As shown in fig. 6, it is presented
A kind of typical C4F7N is adsorbed in the structure chart when surface Cu.
In one embodiment, as shown in fig. 7, providing the determining dress of a kind of gas and metal material surface adsorpting type
It sets, comprising:
Power equipment data obtaining module 702, for obtaining air insulation electric power apparatus information；Air insulation electric power apparatus
Information includes gas information and metal material information；
Adsorption structure matching module 704, for according to gas information and metal material information, matching to obtain pre-stored
Adsorption structure model；
Rock-steady structure determining module 706, it is steady after gas is adsorbed with metal material for determining according to adsorption structure model
Determine structure；
Adsorption energy computing module 708, for calculating the adsorption energy of gas and metal material according to rock-steady structure；
Adsorpting type determining module 710 determines the adsorpting type of gas and metal material according to adsorption energy.
Adsorpting type includes chemisorption in one of the embodiments,；Further include:
Bond order value determining module, for calculating two atoms that distance is nearest in gas and metal material according to rock-steady structure
Between Mayr bond order value；
The adsorpting type determining module, for determining that adsorpting type is chemistry when Mayr bond order value is greater than preset value
Absorption.
In one of the embodiments, further include:
Optimize molecular structure generation module, for carrying out molecular structure modeling to gas according to gas information, and according to building
Molecular structure after mould solves SCF equation using quantum chemistry calculation, generates the optimization molecular structure of gas；
Optimize metal cluster structural generation module, for using clustering model mode to metal material according to metal material information
Metal cluster modeling is carried out, and SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, generates metal material
The optimization metal cluster structure of material；
Adsorption structure obtains module, for according to optimization molecular structure, optimization metal cluster structure and preset modeling mould
Type obtains adsorption structure model.
Optimization molecular structure generation module includes: that preliminary molecular structure obtains module in one of the embodiments,；
Preliminary molecular structure obtains module, for solving SCF using quantum chemistry calculation according to the molecular structure after modeling
Equation obtains the preliminary molecular structure of gas；
Optimize molecular structure generation module, is also used to preliminary molecular structure and pre-stored molecular structure test data
It is compared, and preliminary molecular structure is corrected, generate the optimization molecular structure of gas.
Optimization metal cluster structural generation module includes: that preliminary metal cluster structure obtains in one of the embodiments,
Module；
Preliminary metal cluster structure obtains module, for being solved according to the metal cluster after modeling using quantum chemistry calculation
SCF equation obtains the preliminary metal cluster structure of metal material；
Optimize metal cluster structural generation module, is also used to preliminary metal cluster structure and pre-stored metal cluster
Structural test data are compared, and are corrected to preliminary metal cluster structure, and the optimization metal cluster of metal material is generated
Structure.
Rock-steady structure determining module 606 in one of the embodiments, is also used to utilize quantization to adsorption structure model
It learns to calculate and solves SCF equation, the rock-steady structure after obtaining gas and metal material absorption.
It includes absorption point and molecular orientation determining module that adsorption structure, which obtains module, in one of the embodiments,；
Absorption point and molecular orientation determining module, for according to optimization molecular structure and optimization metal cluster structure determination point
The adsorption site and molecular orientation of son and metal material；
Adsorption structure obtains module, for obtaining adsorption structure model according to adsorption site and molecular orientation.
Determining device about gas and metal material surface adsorpting type it is specific limit may refer to above for
The restriction of the determination method of gas and metal material surface adsorpting type, details are not described herein.Above-mentioned gas and metal material table
Modules in the determining device of face adsorpting type can be realized fully or partially through software, hardware and combinations thereof.It is above-mentioned
Each module can be embedded in the form of hardware or independently of in the processor in computer equipment, can also be stored in a software form
In memory in computer equipment, the corresponding operation of the above modules is executed in order to which processor calls.
In one embodiment, a kind of computer equipment is provided, which can be server, internal junction
Composition can be as shown in Figure 8.The computer equipment include by system bus connect processor, memory, network interface and
Database.Wherein, the processor of the computer equipment is for providing calculating and control ability.The memory packet of the computer equipment
Include non-volatile memory medium, built-in storage.The non-volatile memory medium is stored with operating system, computer program and data
Library.The built-in storage provides environment for the operation of operating system and computer program in non-volatile memory medium.The calculating
The database of machine equipment is for storing fault case data.The network interface of the computer equipment is used to pass through with external terminal
Network connection communication.To realize a kind of gas and metal material surface adsorpting type when the computer program is executed by processor
Determine method.
It will be understood by those skilled in the art that structure shown in Fig. 8, only part relevant to application scheme is tied
The block diagram of structure does not constitute the restriction for the computer equipment being applied thereon to application scheme, specific computer equipment
It may include perhaps combining certain components or with different component layouts than more or fewer components as shown in the figure.
In one embodiment, a kind of computer equipment is provided, including memory, processor and storage are on a memory
And the computer program that can be run on a processor, processor perform the steps of when executing computer program
Obtain air insulation electric power apparatus information；Air insulation electric power apparatus information includes gas information and metal material letter
Breath；
According to gas information and metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of gas and metal material is calculated according to rock-steady structure；
The adsorpting type of gas and metal material is determined according to adsorption energy.
In one embodiment, it includes chemistry that adsorpting type is also performed the steps of when processor executes computer program
Absorption；Further include: the Mayr bond order between two atoms that distance is nearest in gas and metal material is calculated according to rock-steady structure
Value；When Mayr bond order value is greater than preset value, determine that adsorpting type is chemisorption.
In one embodiment, it is also performed the steps of when processor executes computer program and generates adsorption structure model
Mode, comprising: according to gas information to gas carry out molecular structure modeling, and according to the molecular structure after modeling utilize quantum
Chemical Calculation solves SCF equation, generates the optimization molecular structure of gas；According to metal material information using clustering model mode to gold
Belong to material and carry out metal cluster modeling, and SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, generates
The optimization metal cluster structure of metal material；According to optimization molecular structure, optimize metal cluster structure and preset modeler model,
Obtain adsorption structure model.
In one embodiment, it is also performed the steps of when processor executes computer program according to point after modeling
In the step of minor structure solves SCF equation using quantum chemistry calculation, obtains the molecular structure of gas, comprising: after modeling
Molecular structure using quantum chemistry calculation solve SCF equation, obtain the preliminary molecular structure of gas；By preliminary molecular structure with
Pre-stored molecular structure test data is compared, and is corrected to preliminary molecular structure, and the optimization point of gas is generated
Minor structure.
In one embodiment, it also performs the steps of when processor executes computer program according to the gold after modeling
Belong in the step of cluster solves SCF equation, generate the optimization metal cluster structure of metal material using quantum chemistry calculation, packet
It includes: SCF equation being solved using quantum chemistry calculation according to the metal cluster after modeling, obtains the preliminary metal cluster of metal material
Structure；Preliminary metal cluster structure is compared with pre-stored metal cluster structural test data, and to preliminary metal
Cluster structure is corrected, and generates the optimization metal cluster structure of metal material.
In one embodiment, it also performs the steps of when processor executes computer program according to adsorption structure mould
Type, determine gas and metal material absorption after rock-steady structure the step of in, comprising: to adsorption structure model utilize quantum chemistry
It calculates and solves SCF equation, the rock-steady structure after obtaining gas and metal material absorption.
In one embodiment, processor execute computer program when also perform the steps of according to optimization molecular structure,
Optimize metal cluster structure and preset modeler model, obtain adsorption structure model, comprising: according to optimization molecular structure and optimization
The adsorption site and molecular orientation of metal cluster structure determination molecule and metal material；According to adsorption site and molecular orientation, obtain
To adsorption structure model.
In one embodiment, a kind of computer readable storage medium is provided, computer program is stored thereon with, is calculated
Machine program performs the steps of when being executed by processor obtains air insulation electric power apparatus information；Air insulation electric power apparatus letter
Breath includes gas information and metal material information；
According to gas information and metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of gas and metal material is calculated according to rock-steady structure；
The adsorpting type of gas and metal material is determined according to adsorption energy.
In one embodiment, it includes changing that adsorpting type is also performed the steps of when computer program is executed by processor
Learn absorption；Further include: the Mayr key between two atoms that distance is nearest in gas and metal material is calculated according to rock-steady structure
Grade value；When Mayr bond order value is greater than preset value, determine that adsorpting type is chemisorption.
In one embodiment, it is also performed the steps of when computer program is executed by processor and generates adsorption structure mould
The mode of type, comprising: molecular structure modeling is carried out to gas according to gas information, and according to the molecular structure utilization after modeling
Sub- Chemical Calculation solves SCF equation, generates the optimization molecular structure of gas；Clustering model mode pair is used according to metal material information
Metal material carries out metal cluster modeling, and solves SCF equation using quantum chemistry calculation according to the metal cluster after modeling, raw
At the optimization metal cluster structure of metal material；According to optimization molecular structure, optimization metal cluster structure and preset modeling mould
Type obtains adsorption structure model.
In one embodiment, it is also performed the steps of after according to modeling when computer program is executed by processor
In the step of molecular structure solves SCF equation using quantum chemistry calculation, obtains the molecular structure of gas, comprising: according to modeling
Molecular structure afterwards solves SCF equation using quantum chemistry calculation, obtains the preliminary molecular structure of gas；By preliminary molecular structure
It is compared with pre-stored molecular structure test data, and preliminary molecular structure is corrected, generate the optimization of gas
Molecular structure.
In one embodiment, it is also performed the steps of after according to modeling when computer program is executed by processor
In the step of metal cluster solves SCF equation using quantum chemistry calculation, generates the optimization metal cluster structure of metal material, packet
It includes: SCF equation being solved using quantum chemistry calculation according to the metal cluster after modeling, obtains the preliminary metal cluster of metal material
Structure；Preliminary metal cluster structure is compared with pre-stored metal cluster structural test data, and to preliminary metal
Cluster structure is corrected, and generates the optimization metal cluster structure of metal material.
In one embodiment, it also performs the steps of when computer program is executed by processor according to adsorption structure
Model, determine gas and metal material absorption after rock-steady structure the step of in, comprising: to adsorption structure model utilize quantization
It learns to calculate and solves SCF equation, the rock-steady structure after obtaining gas and metal material absorption.
In one embodiment, it is also performed the steps of when computer program is executed by processor according to optimization molecule knot
Structure, optimization metal cluster structure and preset modeler model, obtain adsorption structure model, comprising: according to optimization molecular structure and
Optimize the adsorption site and molecular orientation of metal cluster structure determination molecule and metal material；According to adsorption site and molecule side
To obtaining adsorption structure model.
Those of ordinary skill in the art will appreciate that realizing all or part of the process in above-described embodiment method, being can be with
Instruct relevant hardware to complete by computer program, computer program to can be stored in a non-volatile computer readable
It takes in storage medium, the computer program is when being executed, it may include such as the process of the embodiment of above-mentioned each method.Wherein, this Shen
Please provided by any reference used in each embodiment to memory, storage, database or other media, may each comprise
Non-volatile and/or volatile memory.Nonvolatile memory may include read-only memory (ROM), programming ROM
(PROM), electrically programmable ROM (EPROM), electrically erasable ROM (EEPROM) or flash memory.Volatile memory may include
Random access memory (RAM) or external cache.By way of illustration and not limitation, RAM is available in many forms,
Such as static state RAM (SRAM), dynamic ram (DRAM), synchronous dram (SDRAM), double data rate sdram (DDRSDRAM), enhancing
Type SDRAM (ESDRAM), synchronization link (Synchlink) DRAM (SLDRAM), memory bus (Rambus) direct RAM
(RDRAM), direct memory bus dynamic ram (DRDRAM) and memory bus dynamic ram (RDRAM) etc..
Each technical characteristic of above embodiments can be combined arbitrarily, for simplicity of description, not to above-described embodiment
In each technical characteristic it is all possible combination be all described, as long as however, the combination of these technical characteristics be not present lance
Shield all should be considered as described in this specification.
The several embodiments of the application above described embodiment only expresses, the description thereof is more specific and detailed, but simultaneously
It cannot therefore be construed as limiting the scope of the patent.It should be pointed out that coming for those of ordinary skill in the art
It says, without departing from the concept of this application, various modifications and improvements can be made, these belong to the protection of the application
Range.Therefore, the scope of protection shall be subject to the appended claims for the application patent.
Claims (10)
1. a kind of determination method of gas and metal material surface adsorpting type, which comprises
Obtain air insulation electric power apparatus information；The air insulation electric power apparatus information includes gas information and metal material letter
Breath；
According to the gas information and the metal material information, matching obtains pre-stored adsorption structure model；
Rock-steady structure according to the adsorption structure model, after determining gas and metal material absorption；
The adsorption energy of the gas Yu the metal material is calculated according to the rock-steady structure；
The adsorpting type of the gas Yu the metal material is determined according to the adsorption energy.
2. the determination method of gas according to claim 1 and metal material surface adsorpting type, which is characterized in that described
Adsorpting type includes chemisorption；Further include:
The Mayr between two atoms that distance is nearest in the gas and the metal material is calculated according to the rock-steady structure
Bond order value；
When the Mayr bond order value is greater than preset value, determine the adsorpting type for chemisorption.
3. the determination method of gas according to claim 2 and metal material surface adsorpting type, which is characterized in that generate
The mode of the adsorption structure model, comprising:
Molecular structure modeling is carried out to the gas according to the gas information, and is utilized according to the molecular structure after modeling
Quantum chemistry calculation solves SCF equation, generates the optimization molecular structure of the gas；
Metal cluster modeling is carried out to the metal material using clustering model mode according to the metal material information, and according to building
The metal cluster after mould solves SCF equation using quantum chemistry calculation, generates the optimization metal cluster of the metal material
Structure；
According to the optimization molecular structure, the optimization metal cluster structure and preset modeler model, the absorption knot is obtained
Structure model.
4. the determination method of gas according to claim 3 and metal material surface adsorpting type, which is characterized in that in root
SCF equation is solved using quantum chemistry calculation according to the molecular structure after modeling, obtains the step of the molecular structure of the gas
In rapid, comprising:
SCF equation is solved using quantum chemistry calculation according to the molecular structure after modeling, obtains preliminary point of the gas
Minor structure；
The preliminary molecular structure is compared with pre-stored molecular structure test data, and to the preliminary molecule knot
Structure is corrected, and generates the optimization molecular structure of the gas.
5. the determination method of gas according to claim 3 and metal material surface adsorpting type, which is characterized in that in root
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, generates the optimization metal of the metal material
In the step of cluster structure, comprising:
SCF equation is solved using quantum chemistry calculation according to the metal cluster after modeling, obtains the first of the metal material
Single metal cluster structure；
The preliminary metal cluster structure is compared with pre-stored metal cluster structural test data, and to described first
Single metal cluster structure is corrected, and generates the optimization metal cluster structure of the metal material.
6. the determination method of gas according to claim 2 and metal material surface adsorpting type, which is characterized in that in root
According to the adsorption structure model, the step of rock-steady structure after determining gas and metal material absorption in, comprising:
SCF equation is solved using quantum chemistry calculation to the adsorption structure model, after obtaining gas and metal material absorption
Rock-steady structure.
7. according to the determination method of the described in any item gases of claim 2 to 6 and metal material surface adsorpting type, feature
It is, according to the optimization molecular structure, the optimization metal cluster structure and preset modeler model, obtains the absorption knot
Structure model, comprising:
According to the suction of molecule and the metal material described in the optimization molecular structure and the optimization metal cluster structure determination
Attached site and the molecular orientation；
According to the adsorption site and the molecular orientation, the adsorption structure model is obtained.
8. the determining device of a kind of gas and metal material surface adsorpting type, which is characterized in that described device includes:
Power equipment data obtaining module, for obtaining air insulation electric power apparatus information；The air insulation electric power apparatus letter
Breath includes gas information and metal material information；
Adsorption structure matching module, for according to the gas information and the metal material information, matching to be stored in advance
Adsorption structure model；
Rock-steady structure determining module, for the stabilization according to the adsorption structure model, after determining gas and metal material absorption
Structure；
Adsorption energy computing module, for calculating the adsorption energy of the gas Yu the metal material according to the rock-steady structure；
Adsorpting type determining module determines the adsorpting type of the gas Yu the metal material according to the adsorption energy.
9. a kind of computer equipment including memory, processor and stores the meter that can be run on a memory and on a processor
Calculation machine program, which is characterized in that the processor realizes any one of claims 1 to 7 institute when executing the computer program
The step of stating method.
10. a kind of computer readable storage medium, is stored thereon with computer program, which is characterized in that the computer program
The step of method described in any one of claims 1 to 7 is realized when being executed by processor.
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