CN112182865A - Solving molecular cross section and searching for substitute SF (sulfur hexafluoride) based on density functional theory6Method (2) - Google Patents
Solving molecular cross section and searching for substitute SF (sulfur hexafluoride) based on density functional theory6Method (2) Download PDFInfo
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- 229910018503 SF6 Inorganic materials 0.000 title claims abstract description 22
- SFZCNBIFKDRMGX-UHFFFAOYSA-N sulfur hexafluoride Chemical compound FS(F)(F)(F)(F)F SFZCNBIFKDRMGX-UHFFFAOYSA-N 0.000 title claims abstract description 6
- 229960000909 sulfur hexafluoride Drugs 0.000 title claims abstract description 5
- 238000000034 method Methods 0.000 claims abstract description 27
- 238000003775 Density Functional Theory Methods 0.000 claims abstract description 20
- 238000005315 distribution function Methods 0.000 claims abstract description 13
- 238000004057 DFT-B3LYP calculation Methods 0.000 claims abstract description 6
- 239000007789 gas Substances 0.000 claims description 67
- 238000001179 sorption measurement Methods 0.000 claims description 9
- 230000005684 electric field Effects 0.000 claims description 6
- 238000010521 absorption reaction Methods 0.000 claims description 3
- 230000007717 exclusion Effects 0.000 claims description 3
- 229910052739 hydrogen Inorganic materials 0.000 claims description 3
- 239000001257 hydrogen Substances 0.000 claims description 3
- 239000012535 impurity Substances 0.000 claims description 3
- 238000005511 kinetic theory Methods 0.000 claims description 3
- 238000005457 optimization Methods 0.000 claims description 3
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims description 3
- 238000013459 approach Methods 0.000 claims description 2
- 239000000126 substance Substances 0.000 abstract description 5
- 238000012360 testing method Methods 0.000 description 4
- 239000005431 greenhouse gas Substances 0.000 description 2
- 230000009286 beneficial effect Effects 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 230000000694 effects Effects 0.000 description 1
- 238000009413 insulation Methods 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 230000003389 potentiating effect Effects 0.000 description 1
- 238000011160 research Methods 0.000 description 1
- 229920006395 saturated elastomer Polymers 0.000 description 1
- 238000012216 screening Methods 0.000 description 1
- 238000010998 test method Methods 0.000 description 1
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Abstract
The invention relates to an insulating gas technology, in particular to a method for solving a molecular cross section and searching for substitute SF (sulfur hexafluoride) based on a density functional theory6The method comprises the steps of optimizing the configuration of molecules by a B3LYP method and a 6-311G + (d, p) base group under the density functional theory, selecting an optimal molecular structure, and determining the vertical distance between the configuration centers of two molecules as a molecular section by calculating the attractive force and repulsive force between the molecules when the attractive force and the repulsive force reach balance. Solving an electron energy distribution function of the molecular section through a boltzmann equation, and judging numerical values of an ionization coefficient and an adhesion coefficient so as to determine the dielectric strength of the gas; the dielectric strength of the gas is related to SF6Comparison, if it is lower than SF6The dielectric strength of (a), discarding the gas as a substitute gas; if it is higher than SF6The dielectric strength of (3), the gas is used as a substitute gas. The dielectric strength of the novel gas substance can be determined rapidly byFinding a SF6 substitute gas provides convenience.
Description
Technical Field
The invention belongs to the technical field of insulating gas of power equipment, and particularly relates to a method for solving a molecular cross section and searching for substitute SF (sulfur hexafluoride) based on a density functional theory6The method of (1).
Background
SF6Because of its strong insulating property, it is widely used in gas-insulated power equipment. But due to SF6Has a green-house effect potential index (GWP) of 23900 and a life span in the atmosphere of about 3200a, which has been classified as a strong greenhouse gas in the Kyoto protocol 1997, which has led to SF being a potent green-house gas6Is greatly limited in production and application. To solve this problem, it is necessary to find an alternative gas to reduce SF6The use of (1).
But are now looking for alternative SFs6The main method of replacing gas is a test method, and relevant parameters such as ionization coefficient, adhesion coefficient and the like of gas molecules are measured through tests, but the types of existing substances are many, and as for 2018, more than four hundred million substances are registered by Chemical Abstracts Service (CAS), so that the workload of pure test screening is large, and the efficiency is low. More importantly, the discharge conditions set in different tests are not uniform, the comparability of scattered test results is poor, and the scientific law of gas insulation is difficult to find.
Disclosure of Invention
Aiming at the problems in the prior art, the invention provides a method for searching substitute SF by analyzing the molecular structure of gas molecules and judging the molecular section of the gas molecules6The method of (1).
In order to solve the technical problems, the invention adopts the following technical scheme: solving molecular cross section and searching for substitute SF (sulfur hexafluoride) based on density functional theory6The method comprises the following steps:
step 1, establishing a gas molecule spherical model, and performing B3LYP method and structure optimization under 6-311G + (d, p) group on the gas molecule model by using Guass software to obtain an optimal structure of a gas molecule, so that the molecule moves at the lowest energy level;
step 2, calculating attractive force and repulsive force between two gas molecules by utilizing a Lennard-Jone theory, and obtaining the vertical distance between the geometric centers of the two molecules as a molecular section when the attractive force and the repulsive force borne by the gas molecules are balanced;
step 3, solving the electron energy distribution function of the molecular section obtained in the step 2 through a boltzmann equation, and judging numerical values of an ionization coefficient and an adhesion coefficient so as to determine the dielectric strength of the gas;
step 4, the dielectric strength and SF of the gas obtained in step 36Comparison, if it is lower than SF6The dielectric strength of (a), discarding the gas as a substitute gas; if it is higher than SF6The dielectric strength of (3), the gas is used as a substitute gas.
Finding substitute SF in the solution molecular section based on the density functional theory6The method of (1), wherein the specific steps of calculating the attractive force and repulsive force between two molecules by utilizing the Lennard-Jone theory in the step 2 are as follows:
molecular attraction energy:
molecular exclusion energy:
U＝Uon+Urep
the simplification is as follows:
if r ═ r1＝r2When the temperature of the water is higher than the set temperature,
in the formula of UonRepresents the attraction energy of the molecule, A represents a function represented by the attraction energy of the molecule, r represents the radius of the molecule, UrepRepresenting the repulsive energy of the molecule, B representing the function represented by the repulsive energy of the molecule, U being the sum of the repulsive energy and the absorption energy, E being the total energy of the molecule, H being the Hamilton coefficient, r1Is the radius of the first molecule, r2Locating the radius of a second molecule, wherein R is the distance of the cross section of the molecule, delta is an operator, and n is the number of the molecules;
when the molecules are stable, the total kinetic energy of the molecules is 0, and then E is 0, so that the distance between the molecules can be obtained, and the cross section of the molecules can be obtained;
knowing the molecular diameter r, the intermolecular distance x can be obtained, giving a molecular cross section Z of 2r + x.
Finding substitute SF in the solution molecular section based on the density functional theory6The method of (1), wherein the step (3) of determining the dielectric strength of the gas comprises the following specific steps;
calculating formula by molecular collision section sigma:
according to the kinetic theory of plasma, the electron distribution function in six-dimensional phase space satisfies the boltzmann equation:
wherein v represents the electron velocity; e represents the electron charge amount; m iseRepresents the electron mass; e represents an electric field;
an operator representing a velocity gradient; c represents a collision term related to f;
solving the boltzmann equation can obtain an f electron distribution function, and the ionization coefficient and the adsorption coefficient are as follows:
alpha and eta are ionization and adsorption coefficients, and electron energy is (v/Z)2(ii) a f () is the electron energy distribution function; sigmaα()、ση() Ionization section and adsorption section;
when α ═ η, the corresponding electric field strength is dielectric strength.
Finding substitute SF in the solution molecular section based on the density functional theory6In the method of (1), the gas molecules are nonpolar gas molecules and polar gas molecules of a spherical model; and the electric shell of the outermost layer of the gas molecule approaches saturation, and a hydrogen bond cannot be formed.
Finding substitute SF in the solution molecular section based on the density functional theory6The method of (1), wherein the gas molecules are single gas molecules and do not contain impurity-containing gas molecules.
Compared with the prior art, the invention has the beneficial effects that: the invention can quickly determine the dielectric strength of the novel gas substance for finding SF6The replacement gas provides convenience. The molecular cross section is determined by DFT theory, thereby providing effective data for calculating the collision cross section.
Drawings
FIG. 1 is a schematic cross-sectional view of two molecules according to one embodiment of the present invention;
FIG. 2 is a schematic diagram of two molecular models according to an embodiment of the present invention.
Detailed Description
The technical solutions in the embodiments of the present invention will be described clearly and completely with reference to the following embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
It should be noted that the embodiments and features of the embodiments may be combined with each other without conflict.
The present invention is further illustrated by the following examples, which are not to be construed as limiting the invention.
The embodiment is realized by the following technical scheme that the solution of the molecular cross section based on the density functional theory is used for searching for the substitute SF6The method is to optimize the configuration of the molecule by a B3LYP method and a 6-311G + (d, p) group under the Density Functional Theory (DFT) to obtain an optimal model of the molecule. Then, by calculating the repulsive force caused by the van der waals attractive force between the molecules and the coulomb force and the pauli incompatibility principle, when the attractive force and the repulsive force reach the balance (the total molecular energy is zero), the vertical distance between the configuration centers of the two molecules is determined as the molecular section.
The gas molecules in the embodiment are nonpolar gas molecules, and the electric shell on the outermost layer of the molecules is nearly saturated and does not form hydrogen bonds. The gas is a single gas molecule and does not contain impurity gas molecules.
This embodiment is also applicable to polar gas molecules of spherical models, such as H2O、C2F6And the like.
In this embodiment, a gas structure model of nonpolar molecules is constructed by a B3LYP method under Gauss medium Density Functional Theory (DFT) and a 6-311G + (d, p) group.
And calculated using Lennard-Jone theory as follows:
U＝Uon+Urep
The simplification is as follows:
if r ═ r1＝r2When the temperature of the water is higher than the set temperature,
in the formula of UonRepresents the attraction energy of the molecule, A represents a function represented by the attraction energy of the molecule, r represents the radius of the molecule, UrepRepresenting the repulsive energy of the molecule, B representing the function represented by the repulsive energy of the molecule, U being the sum of the repulsive energy and the absorption energy, E being the total energy of the molecule, H being the Hamilton coefficient, r1Is the radius of the first molecule, r2The radius of the second molecule, R is the distance of the cross section of the molecule, Delta is the operator, and n is the number of molecules.
When the molecule is stabilized, the total kinetic energy of the molecule is 0, and E is 0, and the intermolecular distance can be obtained, thereby obtaining a molecular cross section.
As shown in fig. 1, knowing the molecular diameter r, the intermolecular distance x can be obtained, and the molecular cross section Z is 2r + x.
Calculating formula by molecular collision section sigma:
according to the kinetic theory of plasma, the electron distribution function in six-dimensional phase space satisfies the boltzmann equation:
wherein v represents the electron velocity; e represents the electron charge amount; m iseRepresents the electron mass; e represents an electric field;
an operator representing a velocity gradient; c represents the collision term associated with f.
The above boltzmann equation is solved to obtain an f electron distribution function, and the ionization coefficient and the adsorption coefficient are as follows:
alpha and eta are ionization and adsorption coefficients, and electron energy is (v/Z)2(ii) a f () is the electron energy distribution function; sigmaα()、ση() Ionization cross-section and adsorption cross-section.
When α ═ η, the corresponding electric field strength is dielectric strength.
In selecting SF6In the process of replacing gas, the insulating gas with the dielectric strength as large as possible is selected, so that the medium-high voltage electrical equipment cannot be easily punctured and damaged when used.
As shown in FIG. 2, in practical application, the solution of molecular cross section based on the density functional theory is used to search for substitute SF6The method comprises the following steps:
s1, establishing a gas molecule spherical model (which is required to be a spherical-like molecule), and performing B3LYP method and structure optimization under 6-311G + (d, p) group on the gas molecule model by using Guass software to obtain an optimal structure of the gas molecule, so that the molecule can move at the lowest energy level;
s2, obtaining the optimal structure of the gas molecules, then calculating the van der Waals attractive force borne by the two gas molecules and the repulsive force caused by the principle that coulomb force and Paul Li are incompatible by using Lennard-Jone theory, and when the attractive force and the repulsive force borne by the gas molecules reach balance, the vertical distance between the geometric centers of the two molecules is the cross section of the molecules.
S3, using the calculated molecular cross section to solve the electron energy distribution function by boltzmann equation, and determining the values of ionization coefficient and adhesion coefficient, thereby determining the dielectric strength of the gas.
S4, calculating the dielectric strength and SF of the gas6Comparison, if it is lower than SF6The dielectric strength of (2) is abandoned, and a new substitute gas is searched; if it is higher than SF6The gas can be used as one of the alternative gases for research.
While the invention has been described with reference to a preferred embodiment, it will be understood by those skilled in the art that various changes in form and detail may be made therein without departing from the spirit and scope of the invention.
Claims (5)
1. Solving molecular cross section and searching for substitute SF (sulfur hexafluoride) based on density functional theory6The method is characterized in that: the method comprises the following steps:
step 1, establishing a gas molecule spherical model, and performing B3LYP method and structure optimization under 6-311G + (d, p) group on the gas molecule model by using Guass software to obtain an optimal structure of a gas molecule, so that the molecule moves at the lowest energy level;
step 2, calculating attractive force and repulsive force between two gas molecules by utilizing a Lennard-Jone theory, and obtaining the vertical distance between the geometric centers of the two molecules as a molecular section when the attractive force and the repulsive force borne by the gas molecules are balanced;
step 3, solving the electron energy distribution function of the molecular section obtained in the step 2 through a boltzmann equation, and judging numerical values of an ionization coefficient and an adhesion coefficient so as to determine the dielectric strength of the gas;
step 4, the dielectric strength and SF of the gas obtained in step 36Comparison, if it is lower than SF6The dielectric strength of (a), discarding the gas as a substitute gas; if it is higher than SF6The dielectric strength of (3), the gas is used as a substitute gas.
2. Solving molecular cross section for substitute SF according to claim 1 based on density functional theory6The method is characterized in that: the specific steps of calculating the attraction and repulsion between two molecules by utilizing the Lennard-Jone theory in the step 2 are as follows:
molecular attraction energy:
molecular exclusion energy:
U＝Uon+Urep
the simplification is as follows:
if r ═ r1＝r2When the temperature of the water is higher than the set temperature,
in the formula of UonRepresents the attraction energy of the molecule, A represents a function represented by the attraction energy of the molecule, r represents the radius of the molecule, UrepRepresenting the repulsive energy of the molecule, B representing the function represented by the repulsive energy of the molecule, U being the sum of the repulsive energy and the absorption energy, E being the total energy of the molecule, H being the Hamilton coefficient, r1Is the radius of the first molecule, r2Locating the radius of the second molecule, wherein R is the distance of the cross section of the molecule, Delta is an operator, and n is the number of the molecules;
when the molecules are stable, the total kinetic energy of the molecules is 0, and then E is 0, so that the distance between the molecules can be obtained, and the cross section of the molecules can be obtained;
knowing the molecular diameter r, the intermolecular distance x can be obtained, giving a molecular cross section Z of 2r + x.
3. Solving molecular cross section for substitute SF according to claim 1 based on density functional theory6The method is characterized in that: the specific steps for determining the dielectric strength of the gas in step 3 are as follows;
calculating formula by molecular collision section sigma:
according to the kinetic theory of plasma, the electron distribution function in six-dimensional phase space satisfies the boltzmann equation:
in the formula: v represents the electron velocity; e represents the electron charge amount; m iseRepresents the electron mass; e represents an electric field;
an operator representing a velocity gradient; c represents a collision term related to f;
solving the boltzmann equation can obtain an f electron distribution function, and the ionization coefficient and the adsorption coefficient are as follows:
alpha and eta are ionization and adsorption coefficients, and electron energy is (v/Z)2(ii) a f () is the electron energy distribution function; sigmaα()、ση() Ionization section and adsorption section;
when α ═ η, the corresponding electric field strength is dielectric strength.
4. Solving molecular cross section for substitute SF according to claim 1 based on density functional theory6The method is characterized in that: the gas molecules are nonpolar gas molecules and polar gas molecules of a spherical model; and the electric shell of the outermost layer of the gas molecule approaches saturation, and a hydrogen bond cannot be formed.
5. Solving molecular cross section for substitute SF according to claim 1 based on density functional theory6The method is characterized in that: the gas molecules are single gas molecules and do not contain impurity-containing gas molecules.
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