CN110222863A - A kind of dielectric dielectric strength prediction technique, device and equipment - Google Patents
A kind of dielectric dielectric strength prediction technique, device and equipment Download PDFInfo
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Abstract
This application discloses a kind of dielectric dielectric strength prediction techniques, device and equipment, using topological surface area VSA instead of surface area square Variable Factors parameter in the prior art, topological surface area VSA is the LabuteASA descriptor that RDKit is calculated, it can be calculated according only to compound 2D structure, have the characteristics that quick and easy, and the surface area square of physical significance than in the prior art is definitely, simultaneously, avoid using electronegativity in the prior art and polarizability product this, but it is substituted using molecule frontier orbit HOMO energy and molecular frontier orbit LOMO energy, acquisition modes are simpler quickly, explicit physical meaning, therefore, it is multiple that dielectric dielectric strength prediction technique provided by the present application solves existing calculating dielectric dielectric strength mode The miscellaneous and indefinite technical problem of Variable Factors physical significance.
Description
Technical field
This application involves dielectric strength electric powder prediction more particularly to a kind of dielectric dielectric strength method, apparatus
And equipment.
Background technique
Therefore the electronics of electrically insulating material is tied to atom, molecule to electric current, with very high tolerance, still
When puncturing generation, electric field can allow the electronics for originally receiving constraint to be released, if the intensity of electric field is sufficiently large, these are certainly
It is collided by the atom or molecule of electronics and electroneutral and discharges other electronics, then the release of free electron can be accelerated.
It can be resistant to how strong voltage before breakdown in order to measure insulating materials, therefore introduce dielectric strength.Dielectric strength refers to
The ceiling voltage that the insulating materials of unit thickness is able to bear before breakdown, i.e. electric field strength maximum value.Therefore, dielectric is strong
Degree is the ratio of breakdown voltage and material thickness, i.e. E=V/d.
In general, dielectric strength is directly proportional to the pressure of gas.Wada 2016 et al. study tour n-C4F8Not
With the breakdown voltage (dielectric strength) measured under pressure condition, it was confirmed that the dielectric strength relationship directly proportional to gas pressure.
The absolute value of dielectric strength is other than having relationship with gas pressure, electrode shape, also with the interelectrode distance of test
There is relationship.In order to be comparable dielectric strength, opposite dielectric strength is generallyd use: (logical by reference of an insulating gas
Often it is nitrogen or sulfur hexafluoride), the opposite dielectric strength of gas is indicated with the ratio with reference gas dielectric strength.Equally
Test condition under, the ratio is unrelated with pressure, electrode distance, therefore can be used to more different insulation performances.In order to send out
Now, new insulating gas is designed, people begin setting up Quantitative Structure Property Relationship (QSPR) equation to explore structure and node
The relationship of intensity, and it is used to predict the dielectric strength of noval chemical compound.For example, phase of the Yu XiaoJuan et al. with 43 compounds
The QSPR of dielectric strength, the calculation formula of dielectric strength have been investigated to dielectric strength are as follows:
In formula,υ、Π is the GIPF descriptor based on density Functional Calculation, in 1998 document of Murray
It is on the books, AsFor molecular surface area, by the contour surface of Bader et al. electron density 0.001 proposed as molecular surface,
The area of the contour surface isMolecular surface area.
υ withDefinition be respectively as follows:
Wherein,WithThe mean square deviation of positive and negative electrostatic potential respectively on molecular surface.
Π is the absolute mean deviation of Surface electrostatic potential, is defined as:
Wherein,It is the electrostatic potential average value of molecular surface, V (ri) it is i-th point on surface of electrostatic potential, α and χ's
Molecular polarizability and electronegativity respectively based on quantum chemistry density Functional Calculation, wherein electronegativity is managed according to Koopmans
By being defined as follows:
In the research of Yu XiaoJuan et al., all GIPF parameters and polarizability, electronegativity are all made of quantum
Chemistry calculation software Gaussian 09 is calculated under M06-2X/6-31++g (d.p) theoretical level and is obtained.According to Yu
The report that XiaoJuan 2017 is studied, equationTo 43 numbers
According to prediction linear regression coeffficient R2=0.985, standard deviation=0.08 between predicted value and experiment value.
Although the prediction model linear regression coeffficient and standard deviation that Yu XiaoJuan 2017 is studied are all very outstanding,
But equationConsiderably complicated, Variable Factors physical significance is not
It is clear, such as the product of surface area square, electronegativity and polarizability.In addition, the product of surface area square, electronegativity and polarizability
It can not explain that discovery, such as Vijh of some classics et al. discovery dielectric strength has very strong correlation with molecular weight, answer
This is directly proportional.
Summary of the invention
The embodiment of the present application provides a kind of dielectric dielectric strength prediction technique, device and equipment, existing for solving
Some calculating dielectric dielectric strength mode complexity and the indefinite technical problem of Variable Factors physical significance.
In view of this, the application first aspect provides a kind of dielectric dielectric strength prediction technique, including following step
It is rapid:
101, the Variable Factors parameter of dielectric strength compound to be predicted is obtained, the Variable Factors parameter includes: topology
Molecular surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, surface electrostatic
The mean square deviation of positive electrostatic potential on the absolute mean deviation Π of gesture, molecular surfaceWith the mean square deviation of negative potential on molecular surface
102, the Variable Factors parameter is substituted into dielectric strength prediction model and calculates the dielectric strength chemical combination to be predicted
The dielectric strength of object, the dielectric strength prediction model are as follows:
Wherein,
Preferably, the Variable Factors parameter further includes molecular weight MolWt；
Correspondingly, the dielectric strength prediction model are as follows:
Preferably, the TOPOLOGICAL MOLECULAR surface area VSA and molecular weight MolWt is calculated according to RDKit descriptor module
It obtains.
Preferably, the molecule frontier orbit HOMO ENERGY EHOMOWith molecular frontier orbit LOMO ENERGY ELUMOAccording to
DFT method calculates acquisition at APFD/6-311+g (2d, p).
Preferably, after step 102, further includes:
103, it exports the calculated result of the dielectric strength and is shown by preset format.
The application second aspect additionally provides a kind of dielectric dielectric strength prediction meanss, comprises the following modules:
Module is obtained, for obtaining the Variable Factors parameter of dielectric strength compound to be predicted, the Variable Factors parameter
It include: TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO、
The mean square deviation of positive electrostatic potential on the absolute mean deviation Π of Surface electrostatic potential, molecular surfaceWith on molecular surface negative potential it is equal
Variance
Computing module calculates Jie to be predicted for the Variable Factors parameter to be substituted into dielectric strength prediction model
The dielectric strength of electric strength compound, the dielectric strength prediction model are as follows:
Wherein,
Preferably, the acquisition module is also used to:
Obtain molecular weight MolWt；
Correspondingly, the dielectric strength prediction model are as follows:
The application third aspect additionally provides a kind of pre- measurement equipment of dielectric dielectric strength, and the equipment includes processing
Device and memory；
Said program code is transferred to the processor for storing program code by the memory；
The processor is used for the dielectric dielectric according to the instruction execution first aspect in said program code
Intensity prediction method.
The application fourth aspect additionally provides a kind of computer readable storage medium, the computer readable storage medium
For storing program code, said program code is for executing dielectric dielectric strength prediction technique described in first aspect.
The 5th aspect of the application additionally provides a kind of computer program product including instruction, when it is transported on computers
When row, so that the computer executes dielectric dielectric strength prediction technique described in first aspect.
As can be seen from the above technical solutions, the embodiment of the present application has the advantage that
In the application, provide a kind of dielectric dielectric strength prediction technique, comprising: 101,101, obtain it is to be predicted
The Variable Factors parameter of dielectric strength compound, Variable Factors parameter include: TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit
HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, the absolute mean deviation Π of Surface electrostatic potential, on molecular surface
The mean square deviation of positive electrostatic potentialWith the mean square deviation of negative potential on molecular surface102, Variable Factors parameter substitution dielectric is strong
Degree prediction model calculates the dielectric strength of the dielectric strength compound to be predicted, the dielectric strength prediction model are as follows:
Its
In,Dielectric dielectric strength prediction technique provided herein, using topology table
For area VSA instead of surface area square Variable Factors parameter in the prior art, topological surface area VSA is that RDKit is calculated
LabuteASA descriptor can be calculated according only to compound 2D structure, have the characteristics that quick and easy, and physical significance is than existing
Have surface area square in technology definitely, meanwhile, avoid using electronegativity in the prior art and polarizability product this
One, but substituted using molecule frontier orbit HOMO energy and molecular frontier orbit LOMO energy, acquisition modes are more
Add simple and quick, explicit physical meaning, therefore, dielectric dielectric strength prediction technique provided by the present application solves existing
Calculating dielectric dielectric strength mode complexity and the indefinite technical problem of Variable Factors physical significance.
Detailed description of the invention
Fig. 1 is a kind of process signal of one embodiment of dielectric dielectric strength prediction technique provided by the present application
Figure；
Fig. 2 is that a kind of process of another embodiment of dielectric dielectric strength prediction technique provided by the present application is shown
It is intended to；
Fig. 3 is a kind of structural representation of one embodiment of dielectric dielectric strength prediction meanss provided by the present application
Figure.
Specific embodiment
In order to make those skilled in the art more fully understand application scheme, below in conjunction in the embodiment of the present application
Attached drawing, the technical scheme in the embodiment of the application is clearly and completely described, it is clear that described embodiment is only
Some embodiments of the present application, instead of all the embodiments.Based on the embodiment in the application, ordinary skill people
Member's every other embodiment obtained without making creative work, shall fall in the protection scope of this application.
In order to make it easy to understand, referring to Fig. 1, the one of a kind of dielectric dielectric strength prediction technique provided by the present application
A embodiment, comprising the following steps:
Step 101, the Variable Factors parameter for obtaining dielectric strength compound to be predicted, Variable Factors parameter includes: topology
Molecular surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, surface electrostatic
The mean square deviation of positive electrostatic potential on the absolute mean deviation Π of gesture, molecular surfaceWith the mean square deviation of negative potential on molecular surface
It should be noted that in the embodiment of the present application, it is necessary first to obtain the topology point of dielectric strength compound to be predicted
Sublist area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, Surface electrostatic potential
Absolute mean deviation Π, on molecular surface positive electrostatic potential mean square deviationWith the mean square deviation of negative potential on molecular surfaceThese
The molecular structure of Variable Factors parameter, dielectric strength compound to be predicted can be indicated with SMILES code, according to Jie to be predicted
The molecular structure of electric strength compound can calculate dielectric strength compound to be predicted by the descriptor module of RDKit
TOPOLOGICAL MOLECULAR surface area, remaining variables factor parameter can be according to 09 softwares of Gaussian in density functional theory APFD/6-
It calculates and obtains under 311+g (2d, p) theoretical level.
Variable Factors parameter substitution dielectric strength prediction model is calculated dielectric strength compound to be predicted by step 102
Dielectric strength, dielectric strength prediction model are as follows:
Wherein,
It should be noted that the dielectric strength provided by the embodiments of the present application for calculating dielectric strength compound to be predicted is pre-
Survey model are as follows:
After getting all Variable Factors parameters in dielectric strength prediction model in a step 101, substituted into more
First linear equation:
Calculate the dielectric strength for finding out dielectric strength compound to be predicted.
The dielectric dielectric strength prediction technique provided in the embodiment of the present application, using topological surface area VSA instead of
Surface area square Variable Factors parameter in the prior art, topological surface area VSA are the LabuteASA descriptors that RDKit is calculated,
It can be calculated according only to compound 2D structure, have the characteristics that quick and easy, and the surface area of physical significance than in the prior art
Square definitely, meanwhile, avoid using electronegativity in the prior art and polarizability product this, but use point
Sub- frontier orbit HOMO energy and molecular frontier orbit LOMO energy substitute, and acquisition modes are simpler quickly, object
It is clear to manage meaning, therefore, dielectric dielectric strength prediction technique provided by the present application solves existing calculating dielectric
Dielectric strength mode complexity and the indefinite technical problem of Variable Factors physical significance.
In order to make it easy to understand, referring to Fig. 2, a kind of dielectric dielectric strength prediction technique provided by the present application it is another
One embodiment, comprising:
Step 201, the Variable Factors parameter for obtaining dielectric strength compound to be predicted, the Variable Factors parameter include:
Molecular weight MolWt, TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO
ENERGY ELUMO, the absolute mean deviation Π of Surface electrostatic potential, on molecular surface positive electrostatic potential mean square deviationIt is born on molecular surface
The mean square deviation of potential
Further, TOPOLOGICAL MOLECULAR surface area VSA and molecular weight MolWt is calculated according to RDKit descriptor module and is obtained.
Further, molecule frontier orbit HOMO ENERGY EHOMOWith molecular frontier orbit LOMO ENERGY ELUMOAccording to close
Degree Functional Approach calculates acquisition at APFD/6-311+g (2d, p).
Variable Factors parameter substitution dielectric strength prediction model is calculated dielectric strength compound to be predicted by step 202
Dielectric strength, dielectric strength prediction model are as follows:
Or
It should be noted that in the embodiment of the present application, it is necessary first to obtain the molecular weight of dielectric strength compound to be predicted
MolWt, TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO energy
ELUMO, the absolute mean deviation Π of Surface electrostatic potential, on molecular surface positive electrostatic potential mean square deviationWith negative potential on molecular surface
Mean square deviationThe molecular structure of these Variable Factors parameters, dielectric strength compound to be predicted can use SMILES code table
Show, according to the molecular structure of dielectric strength compound to be predicted, can be calculated by the descriptor module of RDKit to be predicted
The TOPOLOGICAL MOLECULAR surface area and molecular weight of dielectric strength compound, remaining variables factor parameter can be according to 09 softwares of Gaussian
It calculates and obtains under density functional theory APFD/6-311+g (2d, p) theoretical level.
By taking hydrogen molecule as an example, structure is expressed as [H] [H] with SMILES, is calculated with following code, output point
Son amount MolWt and topological surface area VSA:
from__future__import print_function
from rdkit import Chem
import rdkit
from rdkit.Chem import Descriptors
from rdkit import DataStructs
Mol=Chem.MolFromSmiles (" [H] [H] ")
MW=Descriptors.MolWt (mol)
VSA=Descriptors.LabuteASA (mol)
print(round(MW,2),round(VSA,2))
Structure optimization, frequency calculating based on density functional theory are carried out to dielectric strength compound to be predicted, with hydrogen
For molecule, structure optimization is carried out to it and frequency calculates are as follows:
%chk=WBS01.chk
#P APFD/6-311+g(2d,p)Opt freq integral(ultrafinegrid)
Structure:WBS01 APFD/6-311+(2d,p)Opt freq
So as to read hydrogen molecule molecule frontier orbit HOMO and LUMO energy.
Molecular surface electrostatic potential map and GIPF parameter П, υ,Calculation are as follows:
П is the absolute mean deviation of Surface electrostatic potential, is defined as follows:
It is the electrostatic potential average value of molecular surface, V (ri) it is i-th point on surface of electrostatic potential, α and χ's is respectively
Molecular polarizability and electronegativity based on quantum chemistry density Functional Calculation, wherein electronegativity is according to Koopmans theoretical definition
It is as follows:
For the sum of the variance of electrostatic potential positive and negative on surface, it is defined as follows:
Wherein,WithPositive electrostatic potential value (V (r respectively on molecular surfacei) > 0 electrostatic potential) variance with bear it is quiet
Potential value (V (ri) < 0 electrostatic potential) variance.=
υ is defined as follows:
According toWithυ value can be calculated, which represents the flat of the positive electrostatic potential of molecular surface and negative electrostatic potential
Weighing apparatus degree.
It should also be noted that, willIt substitutes into
It can also obtain the dielectric strength prediction model after another deformation:
It willIt substitutes into
It can also obtain the dielectric strength prediction model after another deformation:
From the above dielectric strength prediction model it is known that dielectric strength and molecular weight or TOPOLOGICAL MOLECULAR surface area are at just
Than directly proportional to HOMO energy, directly proportional to electronegativity, this is consistent with current cognition: insulating gas should first cannot be
Electronics is actively provided under high voltage, it is also necessary to which there is the ability removed and generate free electron under high pressure, low HOMO energy meaning
Electronics is not provided actively, high electronegativity means the ability for having absorption free electron, facilitates the shape for preventing electron avalanche
At simultaneously final pre- anti-breakdown generation.Therefore, dielectric strength prediction model provided by the embodiments of the present application not only has pre- well
Performance is surveyed, and simpler, there is stronger physical significance, can be used to instruct the design and hair of insulating gas molecule
It is existing.
Step 203, the calculated result for exporting dielectric strength are simultaneously shown by preset format.
It should be noted that by step 202 be calculated dielectric strength compound to be predicted dielectric strength it
Afterwards, calculated result is shown with preset format mode.
The dielectric strength prediction scheme provided in the embodiment of the present application in order to facilitate understanding, the following are the embodiment of the present application
The concrete application example of the dielectric strength prediction scheme of middle offer.
First according to drawing molecular structure (being indicated with SMILES code), and with the description of RDKit (Version 2017)
Accord with molecular weight (MolWt) and molecular surface area (LabuteASA) that module calculates compound.Illustrate by taking WBS01 compound as an example
How with RDKit molecular weight and molecular surface area calculated.WBS01 is hydrogen molecule, and structure is expressed as [H] with SMILES
[H] is calculated with code the following, exports molecular weight and surface area:
from_future_import print_function
from rdkit import Chem
import rdkit
from rdkit.Chem import Descriptors
from rdkit import DataStructs
Mol=Chem.MolFromSmiles (" [H] [H] ")
MW=Descriptors.MolWt (mol)
VSA=Descriptors.LabuteASA (mol)
print(round(MW,2),round(VSA,2))
Other compounds calculate molecular weight and surface area with same method, and the results are shown in Table 1.
Table 1
Each compound generates 3D structure with RDKit, and is optimized with the field of force MMFF94, and generate Gaussian 09
Input format, optimized under APFD/6-311+g (2d, p) theoretical level with frequency calculate, and with frequency calculating do not have
There is empty frequency to confirm optimum results, details are as follows for the input file of each structure:
The optimization of compound WBS01 and frequency calculate
%chk=WBS01.chk
#P APFD/6-311+g(2d,p)Opt freq integral(ultrafinegrid)
Structure:WBS01APFD/6-311+(2d,p)Opt freq
The optimization of compound WBS02 and frequency calculate
%chk=WBS02.chk
#P APFD/6-311+g(2d,p)Opt freq integral(ultrafinegrid)
Structure:WBS02APFD/6-311+(2d,p)Opt freq
The optimization of compound WBS03 and frequency calculate
%chk=WBS03.chk
#P APFD/6-311+g(2d,p)Opt freq integral(ultrafinegrid)
Structure:WBS03APFD/6-311+(2d,p)Opt freq
The optimization of compound WBS04~WBS043 is similar with frequency calculating to be calculated, herein without an an example
It lifts.
The energy balane of molecule frontier orbit HOMO and LUMO
Each experiment with computing of WBS01~WBS043 generates two output files: the 1) output file of log suffix respectively；
With the inspection document of 2) chk suffix.The energy (unit a.u.) of molecular orbit HOMO and LUMO are read in .log file,
As a result distinguish EHOMO as shown in Table 1, ELUMO.
Generate the inspection document (fchk file) formatted
It is checked with the chk that the formchk program of Gaussian 09 generates each experiment with computing of WBS01~WBS043
Document is converted into the fchk file of formatting.By taking WBS01.chk file as an example, key entry is such as issued orders:
formchk WBS01.chk WBS01.fchk
Calculating finishes, and will generate new formatting fchk file: WBS01.fchk.Each compound can obtain
One fchk file, this document are further used for generating electron density and electrostatic potential cube file.Cube file generated
With the cubegen Program Generating electron density and electrostatic potential cube file of Gaussian 09.Cubegen is with fchk
For input file .cube file is generated.
The generation that cube file is carried out with 24 computer cores, illustrated how by taking compound WBS01 as an example from
WBS01.fchk generates electron density and electrostatic potential cube file.
(1) electron density cube file is generated, key entry is such as issued orders:
cubegen 24density WBS01.fchk WBS01_dens.cube 80
Calculating finishes, and generates the electron density cube file of compound: WBS01_dens.cube
(2) electrostatic potential cube file is generated, key entry is such as issued orders:
cubegen 24potential WBS01.fchk WBS01_esp.cube 80
Calculating finishes, and generates the electrostatic potential cube file of compound: WBS01_esp.cube
Two cube files, an electron density cube file, an electrostatic potential are obtained after each compound
Cube file.
Molecular surface electrostatic potential map and GIPF parameter П, υ,Calculating
GIPF descriptor П, υ,It is calculated according to the mode that Murray 1998 is recorded.It is defined first before calculating
The surface of molecule.The contour surface that the electron density that Bader et al. is proposed is 0.001 is connect as molecular surface by universal
By, the upper electrostatic potential of the contour surface is used to calculate П, υ,In GIPF descriptor computation, divide if not otherwise specified
Sublist face refers to that electron density is 0.001 contour surface.
П is the absolute mean deviation of Surface electrostatic potential, is defined as follows:
Wherein,It is the electrostatic potential average value of molecular surface, V (ri) it is i-th point on surface of electrostatic potential.Electronics is close
The electron density cube file that degree can be generated from embodiment 5 is read, and electron density is the electrostatic potential V (r on 0.001 lattice pointi)
The electrostatic potential cube file that can be generated from embodiment 5 is read, and is used to calculate electrostatic potential average valueAnd it finally calculates
Absolute mean deviation (П) out.
For the sum of the variance of electrostatic potential positive and negative on surface, it is defined as follows:
υ definition is as follows respectively:
According toυ value can be calculated, which represents the flat of the positive electrostatic potential of molecular surface and negative electrostatic potential
Weighing apparatus degree.
According to above-mentioned definition, the calculating of GIPF descriptor is carried out, using following 3 language of python with WBS03 chemical combination
For object, illustrates how to carry out surface electrostatic potential analysis from the electron density cube and electrostatic potential cube of compound and calculates П,
υ,
And so on, 43 molecules of embodiment 2.1-2.43 are calculated separately, obtained GIPF descriptor П,
It is as shown in table 1 with υ value.
Dielectric strength calculates the assessment with statistics index:
With TOPOLOGICAL MOLECULAR surface area (VSA), GIPF parameter П,And advanced linear orbital energy EHOMOWith ELUMOFor certainly
Variable (descriptor), experiment dielectric strength Er (expt) are that dependent variable carries out multiple linear regression, and it is pre- to obtain following dielectric strength
It surveys model (Er_EQ7):
Predicted value is shown in Table 2 Er_EQ7 example, comparison prediction value and experiment value, linear regression coeffficient R2=0.963, just
Root difference RMSD=0.131, Pearson relative coefficient r=0.982.
General molecular surface area VSA will be pushed away to be replaced with molecular weight MolWt, then obtain following dielectric strength prediction model (Er_
EQ8):
Predicted value is shown in Table 2 Er_EQ8 example, comparison prediction value and experiment value, linear regression coeffficient R2=0.945, just
Root difference RMSD=0.162, Pearson relative coefficient r=0.972.
The linear regression coeffficient and root-mean-square deviation obtained according to the predicted value of two dielectric strength prediction models is it is found that originally
The dielectric strength prediction technique that application provides has good estimated performance, and simpler, has stronger physics meaning
Justice can be used to instruct the design and discovery of insulating gas molecule.
In order to make it easy to understand, referring to Fig. 3, providing a kind of dielectric dielectric strength prediction in the embodiment of the present application
Device comprises the following modules:
Module 301 is obtained, for obtaining the Variable Factors parameter of dielectric strength compound to be predicted, Variable Factors parameter
It include: TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO、
The mean square deviation of positive electrostatic potential on the absolute mean deviation Π of Surface electrostatic potential, molecular surfaceWith on molecular surface negative potential it is equal
Variance
Computing module 302 calculates dielectric strength to be predicted for Variable Factors parameter to be substituted into dielectric strength prediction model
The dielectric strength of compound, dielectric strength prediction model are as follows:
Wherein,
Further, module 301 is obtained to be also used to:
Obtain molecular weight MolWt；
Correspondingly, the dielectric strength prediction model are as follows:
Further, further includes:
Output module 303, for exporting the calculated result of dielectric strength and being shown by preset format.
Further, TOPOLOGICAL MOLECULAR surface area VSA and molecular weight MolWt is calculated according to RDKit descriptor module and is obtained.
Further, molecule frontier orbit HOMO ENERGY EHOMOWith molecular frontier orbit LOMO ENERGY ELUMOAccording to close
Degree Functional Approach calculates acquisition at APFD/6-311+g (2d, p).
A kind of embodiment of pre- measurement equipment of dielectric dielectric strength is additionally provided in the embodiment of the present application, the application is real
Applying the pre- measurement equipment of dielectric dielectric strength provided in example includes processor and memory；
Said program code is transferred to the processor for storing program code by the memory；
The processor is used for according to the instruction execution aforementioned dielectric medium dielectric strength prediction side in said program code
Dielectric dielectric strength prediction technique in method embodiment.
A kind of embodiment of computer readable storage medium is additionally provided in the embodiment of the present application, the embodiment of the present application mentions
The computer readable storage medium of confession, for storing program code, said program code is for executing aforementioned dielectric medium dielectric
Dielectric dielectric strength prediction technique in intensity prediction method embodiment.
A kind of computer program product embodiments including instruction are additionally provided in the embodiment of the present application, the application is implemented
What is provided in example includes the computer program product of instruction, when run on a computer, so that before the computer executes
State the dielectric dielectric strength prediction technique in dielectric dielectric strength prediction technique embodiment.
In several embodiments provided herein, it should be understood that disclosed system and method can pass through
Other modes are realized.For example, system embodiment described above is only schematical, for example, the unit is drawn
Point, only a kind of logical function partition, there may be another division manner in actual implementation, such as multiple units or components
It can be combined or can be integrated into another system, or some features can be ignored or not executed.Another point, it is shown or
The mutual coupling, direct-coupling or communication connection discussed can be through some interfaces, system or unit it is indirect
Coupling or communication connection can be electrical property, mechanical or other forms.
The unit as illustrated by the separation member may or may not be physically separated, as unit
The component of display may or may not be physical unit, it can and it is in one place, or may be distributed over more
In a network unit.Some or all of unit therein can be selected to realize this embodiment scheme according to the actual needs
Purpose.
It, can also be in addition, each functional unit in each embodiment of the application can integrate in one processing unit
It is that each unit physically exists alone, can also be integrated in one unit with two or more units.Above-mentioned integrated list
Member both can take the form of hardware realization, can also realize in the form of software functional units.
If the integrated unit is realized in the form of SFU software functional unit and sells or use as independent product
When, it can store in a computer readable storage medium.Based on this understanding, the technical solution essence of the application
On all or part of the part that contributes to existing technology or the technical solution can be with the shape of software product in other words
Formula embodies, which is stored in a storage medium, including some instructions are used so that a calculating
Machine equipment (can be personal computer, server or the network equipment etc.) executes each embodiment the method for the application
All or part of the steps.And storage medium above-mentioned includes: USB flash disk, mobile hard disk, read-only memory (full name in English: Read-
Only Memory, english abbreviation: ROM), random access memory (full name in English: Random Access Memory, English
Abbreviation: RAM), the various media that can store program code such as magnetic or disk.
The above, above embodiments are only to illustrate the technical solution of the application, rather than its limitations；Although reference
The application is described in detail in previous embodiment, those skilled in the art should understand that: it still can be right
Technical solution documented by foregoing embodiments is modified or equivalent replacement of some of the technical features；And this
It modifies or replaces, the spirit and model of each embodiment technical solution of the application that it does not separate the essence of the corresponding technical solution
It encloses.
Claims (10)
1. a kind of dielectric dielectric strength prediction technique, which comprises the following steps:
101, the Variable Factors parameter of dielectric strength compound to be predicted is obtained, the Variable Factors parameter includes: TOPOLOGICAL MOLECULAR
Surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, Surface electrostatic potential it is exhausted
To the mean square deviation of electrostatic potential positive on mean difference Π, molecular surfaceWith the mean square deviation of negative potential on molecular surface
102, Variable Factors parameter substitution dielectric strength prediction model is calculated into the dielectric strength compound to be predicted
Dielectric strength, the dielectric strength prediction model are as follows:
Wherein,
2. dielectric dielectric strength prediction technique according to claim 1, it is characterised in that: the Variable Factors parameter
It further include molecular weight MolWt；
Correspondingly, the dielectric strength prediction model are as follows:
3. dielectric dielectric strength prediction technique according to claim 2, which is characterized in that
The TOPOLOGICAL MOLECULAR surface area VSA and molecular weight MolWt is calculated according to RDKit descriptor module and is obtained.
4. dielectric dielectric strength prediction technique according to claim 2, which is characterized in that the molecule frontier orbit
HOMO ENERGY EHOMOWith molecular frontier orbit LOMO ENERGY ELUMOAccording to DFT method at APFD/6-311+g (2d, p)
Lower calculating obtains.
5. dielectric dielectric strength prediction technique according to claim 1, which is characterized in that after step 102, also wrap
It includes:
103, it exports the calculated result of the dielectric strength and is shown by preset format.
6. a kind of dielectric dielectric strength prediction meanss, which is characterized in that comprise the following modules:
Module is obtained, for obtaining the Variable Factors parameter of dielectric strength compound to be predicted, the Variable Factors parameter includes:
TOPOLOGICAL MOLECULAR surface area VSA, molecule frontier orbit HOMO ENERGY EHOMO, molecular frontier orbit LOMO ENERGY ELUMO, surface it is quiet
The mean square deviation of positive electrostatic potential on the absolute mean deviation Π of potential, molecular surfaceWith the mean square deviation of negative potential on molecular surface
Computing module calculates the dielectric strength to be predicted for the Variable Factors parameter to be substituted into dielectric strength prediction model
The dielectric strength of compound, the dielectric strength prediction model are as follows:
Wherein,
7. dielectric dielectric strength prediction meanss according to claim 6, which is characterized in that the acquisition module is also used
In:
Obtain molecular weight MolWt；
Correspondingly, the dielectric strength prediction model are as follows:
8. a kind of pre- measurement equipment of dielectric dielectric strength, which is characterized in that the equipment includes processor and memory；
Said program code is transferred to the processor for storing program code by the memory；
The processor is used for according to the described in any item dielectrics of instruction execution claim 1-5 in said program code
Dielectric strength prediction technique.
9. a kind of computer readable storage medium, which is characterized in that the computer readable storage medium is for storing program generation
Code, said program code require the described in any item dielectric dielectric strength prediction techniques of 1-5 for perform claim.
10. a kind of computer program product including instruction, which is characterized in that when run on a computer, so that described
Computer perform claim requires the described in any item dielectric dielectric strength prediction techniques of 1-5.
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