CN109580431B - SF (sulfur hexafluoride)6/N2Method for determining diffusion characteristics of mixed gas - Google Patents

SF (sulfur hexafluoride)6/N2Method for determining diffusion characteristics of mixed gas Download PDF

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CN109580431B
CN109580431B CN201910077833.0A CN201910077833A CN109580431B CN 109580431 B CN109580431 B CN 109580431B CN 201910077833 A CN201910077833 A CN 201910077833A CN 109580431 B CN109580431 B CN 109580431B
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张英
牧灝
余鹏程
黄欢
刘喆
李军卫
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Guizhou Power Grid Co Ltd
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Abstract

The invention discloses an SF6/N2The method for determining the diffusion characteristic of the mixed gas comprises the following steps of 1, selecting a UFF force field to carry out molecular dynamics simulation; step 2, calculating SF with different proportions6/N2The total diffusion coefficient of the mixed gas under different temperature and pressure intensities; step 3, calculating the independent diffusion coefficients of the components under different temperature and pressure intensities; step 4, comparing the calculation results of the step 2 and the step 3 to obtain SF6And N2The ratio of the diffusion rates of (a) to (b) is less than the mixing ratio; step 5, obtaining the supplementary mixed gas SF according to the result of the step 46/N2When using a mixed gas SF lower than the mixing ratio of the leaking gas6/N2Supplementing; first filled with SF62Recharging N2A gas; solves the problem of the SF in the electrical equipment6And N2The mixed gas is supplemented by the mixed gas with the original proportion, and the technical problems of the proportion and the uniformity of the mixed gas in the use process and the like cannot be guaranteed by adopting the supplementing mode.

Description

SF (sulfur hexafluoride)6/N2Method for determining diffusion characteristics of mixed gas
The technical field is as follows:
the invention belongs to SF6/N2The field of mixed gas diffusion characteristic research, in particular to SF based on molecular dynamics6/N2A mixed gas diffusion characteristic determination method.
Background
Sulfur hexafluoride (SF)6) As an excellent insulating arc-extinguishing gas, it is widely used in electric power equipment, however, SF6Is also a strong greenhouse effect gas, the use and the emission of which are regulated; SF6And N2Can replace pure SF6The gas becomes protective gas, and SF can be effectively reduced6Use and row ofAt present, part of power grids are applied to areas with lower temperature, however, the diffusion properties of the two gases are different, the defect of slow leakage inevitably occurs in the operation process of equipment, and gas supplement is inevitable; the prior art generally adopts mixed gas with the original proportion for supplement, but the SF is caused6And N2The diffusion properties of the mixed gas in different environments are different, and the proportion and uniformity of the mixed gas in the use process cannot be ensured by adopting the supplementing mode.
Disclosure of Invention
The technical problem to be solved by the invention is as follows: providing an SF6/N2A method for determining diffusion characteristics of mixed gas to solve the problem of SF in electrical equipment in the prior art6And N2The mixed gas is supplemented by the mixed gas with the original proportion, but the SF is used for supplementing6And N2The diffusion properties of the mixed gas in different environments are different, and the proportion and uniformity of the mixed gas in the using process cannot be guaranteed by adopting the supplementing mode.
The technical scheme of the invention is as follows:
SF (sulfur hexafluoride)6/N2A method for determining diffusion characteristics of a mixed gas, comprising:
step 1, selecting a UFF force field to carry out molecular dynamics simulation;
step 2, calculating SF with different proportions6/N2The total diffusion coefficient of the mixed gas under different temperature and pressure intensities;
step 3, calculating the independent diffusion coefficients of the components under different temperature and pressure intensities;
step 4, comparing the calculation results of the step 2 and the step 3 to obtain SF6And N2The ratio of the diffusion rates of (a) to (b) is less than the mixing ratio;
step 5, obtaining the supplementary mixed gas SF according to the result of the step 46/N2When using a mixed gas SF lower than the mixing ratio of the leaking gas6/N2Supplementing; during replenishment, SF is charged first6Recharging N2A gas.
Step 1 theThe method for selecting the UFF force field to carry out molecular dynamics simulation comprises the following steps: construction using Amorphous Cell Module in Materials Studio, SF6/N2The mixture ratio is 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 and 1:0, molecular dynamics simulation is carried out on each system by using a Forcite module under the conditions of 298K/1atm, 298K/5atm, 273K/5atm and 253K/5atm, UFF is used as a force field parameter, the simulation step length is 1fs and is 1000ps in total, the total mean square displacement of the molecular trajectory information statistical system obtained by MD is used for changing along with time, a diffusion system is calculated by using the relation of the mean square displacement and the diffusion coefficient, and the MSD-t relation statistical data linear fitting graph of each temperature and pressure system is obtained.
Step 2 calculating SF with different proportions6/N2The formula of the total diffusion coefficient of the mixed gas under different temperature and pressure is as follows:
Figure BDA0001959450730000031
in the formula: d is the diffusion coefficient, r is the diffusion radius, and t is the diffusion time.
The method for calculating the independent diffusion coefficients of the components under different temperature and pressure in the step 3 comprises the following steps: for SF in each MD track6Molecule and N2Reuse formula for respectively making time statistics on mean square displacement of molecules
Figure BDA0001959450730000032
Calculating SF6Molecule and N2Diffusion coefficient of molecules in each system.
The invention has the beneficial effects that:
according to the invention, a molecular dynamics method is adopted to carry out simulation statistics on SF6/N2 mixed protective gas with different temperature and pressure intensities and different proportions, so that a proper force field and parameters are determined, and the diffusion properties of the mixed gas under different conditions are obtained through dynamics simulation; it is determined that the value of the diffusion coefficient is insensitive to temperature and pressure variation in the simulation range and is distributed in the range of 0.25 to
Figure BDA0001959450730000033
In the range of (1), the diffusion coefficients of the mixed gases with different proportions do not change linearly with the mixed proportions under the same temperature and pressure, and the non-linearity degrees under the conditions of different temperatures and pressures are different, so that even if the mixed protective gas with the same proportion is used, the gases with different proportions are used for compensation in regions with different climatic conditions; the component diffusion coefficient ratio provided by the invention provides a quantitative mixed gas ratio (SF)6:N2) And the diffusion rate ratio at different pressures, the results show that the diffusion ratio is smaller than the mixing ratio, and therefore the mixed gas (SF) is replenished6:N2) When the mixed gas is used, the mixed gas with the mixing ratio lower than that of the leaked gas is used; the results show that SF6All diffusion ratios of N2Much slower, therefore make up the mixed gas (SF)6:N2) When needed, firstly charge N2Recharging SF6Is charged with SF before6Recharging N2It takes more time to spread evenly; solves the problem that the prior art aims at the SF in the electrical equipment6And N2The mixed gas is supplemented by the mixed gas with the original proportion, but the SF is used for supplementing6And N2The diffusion properties of the mixed gas in different environments are different, and the proportion and uniformity of the mixed gas in the using process cannot be guaranteed by adopting the supplementing mode.
The attached drawings of the specification:
FIGS. 1 to 4 are graphs of linear fits of statistical data of MSD-t relationships for each mixed gas at each temperature and pressure;
FIG. 5-FIG. 8 are SF6MSD-t in the mixed gas at each temperature and pressure and a fitting result thereof are shown schematically;
FIG. 9-FIG. 12 are N2MSD-t in the mixed gas at each temperature and pressure and its fit graphically illustrate the intent.
Detailed Description
In order to enable the technical scheme of the invention to be mastered by the technical personnel in the field, the technical scheme of the invention is further detailed and explained as follows:
molecular Dynamics (MD) is a set of computational methods for simulating molecular motion based on newton's classical mechanics. The molecular dynamics calculation can obtain the track information of molecular motion, the change information of speed along with time and the like, and the macroscopic properties of the system, such as temperature, pressure, entropy, enthalpy, free energy, diffusion coefficient, condensation state and the like, can be obtained by utilizing the information and the knowledge of statistical mechanics. While the main focus here is on the state of agglomeration of the system and the diffusion coefficients of the individual components. The agglomeration state is characterized by using a Radial Distribution Function (RDF), and the particle density ranging from r to r + dr is counted and calculated by taking a given coordinate as a center, wherein the Function of the density to r is the Radial Distribution Function. The diffusion coefficient is a physical quantity that can be used to characterize the degree of gas diffusion, defined as the amount of gas passing through a unit area per unit time. In statistical calculations, the diffusion coefficient is typically calculated by calculating the Mean Square Displacement (MSD) of the system. For a three-dimensional system, the relation between the diffusion coefficient D and the mean square displacement is obtained by the following formula:
Figure BDA0001959450730000051
whereas the calculation of MSD can be obtained by statistical analysis of the traces.
Force field selection
Selection of SF6Taking the density in the standard state (298K,1atm) as the judgment standard, selecting the most suitable Force Field from several common Force fields (COMPASS, COMPASSII, pcf, UFF, namely Universal Force Field) and SF in the standard state6Has a density of 6.17kg/m3. Calculating and using an Amorphous Cell module in Materials Studio to build SF (sulfur hexafluoride) under a standard state6And (4) performing molecular dynamics simulation by using the four force fields under the Forcite module in the gas model (step length 1fs, and total simulated time 20 ps). Obtaining that the density shows fluctuation under the fitting of each force field, wherein part of the fluctuation is that the density is inevitably shown as the macroscopic property of a system under the calculated time scale; another part is that the kinetic simulation initially uses random configuration and random velocity, requiring oneThe actual dynamic equilibrium state can be reached only in a fixed time. By comparison, the results of the COMPASS series can overestimate SF to some extent under the simulated time window6And the density results of both the pcf and UFF force fields are well matched to the actual density, which is the best fit for the UFF force field results, so the following calculations use the UFF force field.
SF with different proportions under different temperature and pressure6/N2Calculating the diffusion coefficient of the mixed gas to obtain the same ratio of SF6/N2Total diffusion coefficient of mixed gas
Construction using Amorphous Cell Module in Materials Studio, SF6/N2The mixture ratio is 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 and 1:0, gas systems under the conditions of 298K/1atm, 298K/5atm, 273K/5atm and 253K/5atm are subjected to molecular dynamics simulation by using a Forcite module, UFF is used as a force field parameter, the simulation step length is 1fs and is totally 1000ps, total mean square displacement of a molecular trajectory information statistical system obtained by MD changes along with time, a diffusion system is calculated by using the relation of the mean square displacement and a diffusion coefficient, and a MSD-t relation statistical data linear fitting graph of each temperature and pressure system is obtained, and is shown in a figure 1-figure 4. (the mixing ratios are all N (SF) in the figure6):N(N2))。
The total diffusion coefficient of each mixed system can be calculated by using the formula 1, and the total diffusion coefficient is shown in table 1.
Table 1 total diffusion coefficient results for different proportions of mixed gases at different temperature and pressure (unit:
Figure BDA0001959450730000061
)
Figure BDA0001959450730000062
Figure BDA0001959450730000071
from the calculation results, it can be knownPure N at the temperature and pressure set by the embodiment of the invention2The diffusion coefficients are all larger than pure SF6And thus a large diffusion coefficient of N2The diffusion coefficient of the whole mixed gas is increased, but the increase of the diffusion coefficient caused by the increase of the mixed gas is not linear, which indicates that the mixed protective gas under any proportion cannot be used for supplementing maintenance directly by using the mixed gas of the proportion after a certain time of diffusion. In addition, the results at different temperature and pressure are compared, for pure SF6And N2The gas can easily draw two conclusions which are consistent with practical experience, namely, the diffusion coefficient is increased when the temperature is increased, and the diffusion coefficient is also increased when the gas pressure is increased; for the mixed gas, the diffusion coefficient changes with temperature as above, and at 298K, the diffusion coefficient decreases with increasing gas pressure. The diffusion coefficient does not fluctuate greatly over the simulated temperature and pressure range herein, and is distributed approximately between 0.25 and
Figure BDA0001959450730000072
in addition to this, it should be noted that the degree of non-linearity of the curves of the D-ratio plots varies at different temperatures and pressures, which means that even if the same proportion of the mixed shielding gas is used, different proportions of the gas are used to compensate for different climatic conditions in the area.
Calculating the independent diffusion coefficients of the components under different temperature and pressure:
according to the scheme for calculating the total diffusion coefficient, the SF in each MD track is subjected to6Molecule and N2Reuse formula for respectively making time statistics on mean square displacement of molecules
Figure BDA0001959450730000081
Calculating SF6Molecule and N2Diffusion coefficient of molecules in each system. Wherein SF6MSD-t in the mixed gas at each temperature and pressure and a fitting graph thereof are shown in FIGS. 4 to 8; n is a radical of2MSD-t in the mixed gas at each temperature and pressure and a fitting graph thereof are shown in FIGS. 9 to 12.
The diffusion coefficient of the single component of the mixed system can be calculated by using the formula (1-1), and the statistics of the calculation results of the diffusion coefficients of the components of each system are shown in the table 2.
Table 2 diffusion coefficient results (unit:
Figure BDA0001959450730000082
)
Figure BDA0001959450730000083
the calculation of the invention only relates to the simulation of molecular dynamics, and the relationship between diffusion coefficient and temperature pressure is consistent with the relationship between total diffusion coefficient, and the component diffusion coefficient is consistent with SF6：N2All the ratios are in inverse proportion relation, namely, the ratio is dependent on N in the system2Increase of (2), SF6And N2The diffusion coefficients of both components decrease and the relationship is linear in most samples.
For each temperature and pressure mixing ratio and component loss ratio (i.e., ratio of component diffusion), it is contemplated that the overall diffusion coefficient is a factor of the weight of each component diffusion coefficient relative to the mixing ratio and the mixing ratio to be added in calculating the loss ratio. In the present invention, the diffusion coefficient is calculated using the mean square displacement, and thus the mixing ratio should be a ratio of atomic number rather than a ratio of molecular number, that is, the mixing ratio is 0:1,7:6,7:2,21:2,1:0 in this order. The statistical results for the ratio of the component diffusion coefficients after taking into account the mixing ratio are given in table 3.
TABLE 3 diffusion coefficient ratio table (SF) for mixed gas components at various temperatures and pressures6:N2)
Figure BDA0001959450730000091
From the data in the table, SF6And N2Is not equal to the mixing ratio but is smaller than the mixing ratio, and therefore, when SF is present6/N2After the mixed filling equipment has the leakage defect,when the mixed gas is supplemented, the mixed gas with a lower mixing ratio should be used.
SF with different proportions at normal temperature6/N2SF with different proportions for mixed gas leakage6:N2Density change when mixed gas simulated environment changed from 5atm to 1atm
In order to simulate the leakage behavior of mixed gas in actual process, SF was constructed using Amorphous Cell module in Materials Studio6/N2The gas system with the mixture ratio of 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 and 1:0, and the Forcite module in Materials Studio is used for carrying out molecular dynamics simulation on each system. The ensemble selects NPT, the MD simulation step is 1fs, the total duration is 100ps, and the force field parameter uses UFF. The structure after the system reaches the balance of 298K/5atm is used as an initial structure, the pressure of the system is set to be 1atm, and then relaxation dynamics calculation is carried out to simulate the performance of gas under 5atm entering 1 atm. Simulation results show that: the density of the 100ps simulation time, 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 and 1:0 five component ratio system, respectively, was from 4.77kg/m3，10.1 kg/m3，16.3kg/m3，22.7kg/m3And 30.1kg/m3Down to 4.22kg/m3，8.9 kg/m3，14.4kg/m3，20.0kg/m3And 26.0kg/m3All decreased by about 11% (11.5%, 11.9%, 11.7%, 11.9% and 13.6%, respectively). It can be seen that different ratios of SF6/N2The response of the mixed gas to a pressure decrease in a short time (the degree of density decrease) is similar.
SF of different proportions6/N2MSD performance when mixed gas simulated environment changed from 5atm to 1atm
By performing the statistical calculation of the MSD of the mixed system on the simulation results, the MSD is known to be in the form of a concave function, and the slope of the MSD of the reference equilibrium system with respect to time is equal to the diffusion coefficient, so that it can be presumed that the diffusion coefficients of all systems gradually increase in the short time process of 100ps of leakage voltage reduction. On the other hand when SF6/N2The MSD values at ratios of 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 to 1:0, 100ps, respectively, were approximately equal
Figure BDA0001959450730000101
Figure BDA0001959450730000102
And
Figure BDA0001959450730000103
and decreases in turn.
This is the same as N under the same temperature and pressure conditions2Diffusion coefficient far greater than SF6The fact of diffusion coefficients is consistent.
The invention uses molecular dynamics method to treat SF with different temperature, pressure and proportion6/N2The mixed protective gas is subjected to simulation calculation to obtain: the value of the diffusion coefficient is insensitive to the temperature and pressure variation in the simulation range, and the whole distribution is 0.25 to 0.25
Figure BDA0001959450730000104
The diffusion coefficients of the mixed gases with different proportions do not change linearly with the mixed proportions under the same temperature and pressure, and the non-linearity degrees under the different temperature and pressure conditions are different, which shows that even if the mixed protective gas with the same proportion is used, the gases with different proportions are used for compensation in regions with different climatic conditions.
The component diffusion coefficient ratio provided by the invention provides a quantitative mixed gas ratio (SF)6:N2) And the diffusion rate ratio under different pressures, the results show that the diffusion ratio is smaller than the mixing ratio, and therefore a mixed gas lower than the mixing ratio of the leak gas should be used in the replenishment mixed gas.
All conditions of SF6All diffusion ratios of N2Much slower, so that when replenishing the gas, N is charged first2Recharging SF6Is charged with SF before6Recharging N2It takes more time to spread uniformly.

Claims (3)

1. SF (sulfur hexafluoride)6/N2Method for determining diffusion characteristics of mixed gasIt comprises the following steps:
step 1, selecting a UFF force field to carry out molecular dynamics simulation;
the method for performing molecular dynamics simulation by selecting the UFF force field in the step 1 comprises the following steps: construction using Amorphous Cell Module in Materials Studio, SF6/N2The mixture ratio is 0:1,0.25:0.75,0.5:0.5, 0.75:0.25 and 1:0, molecular dynamics simulation is carried out on each system by using a Forcite module under the conditions of 298K/1atm, 298K/5atm, 273K/5atm and 253K/5atm, UFF is used as a force field parameter, the simulation step length is 1fs and is 1000ps in total, the total mean square displacement of the molecular trajectory information statistical system obtained by MD changes along with time, a diffusion system is calculated by using the relation of the mean square displacement and the diffusion coefficient, and a linear fitting graph of the MSD-t relation statistical data of the system under each temperature and pressure is obtained;
step 2, calculating SF with different proportions6/N2The total diffusion coefficient of the mixed gas under different temperature and pressure intensities;
step 3, calculating the independent diffusion coefficients of the components under different temperature and pressure intensities;
step 4, comparing the calculation results of the step 2 and the step 3 to obtain SF6And N2The ratio of the diffusion rates of (a) to (b) is less than the mixing ratio;
step 5, obtaining the supplementary mixed gas SF according to the result of the step 46/N2When using a mixed gas SF lower than the mixing ratio of the leaking gas6/N2Supplementing; during replenishment, SF is charged first6Recharging N2A gas.
2. SF according to claim 16/N2The method for determining the diffusion characteristic of the mixed gas is characterized in that: step 2 calculating SF with different proportions6/N2The formula of the total diffusion coefficient of the mixed gas under different temperature and pressure is as follows:
Figure FDA0003068082860000021
in the formula: d is the diffusion coefficient, r is the diffusion radius, and t is the diffusion time.
3. The method for determining the diffusion characteristics of an SF6/N2 gas mixture as recited in claim 1, further comprising: the method for calculating the independent diffusion coefficients of the components under different temperature and pressure in the step 3 comprises the following steps: for SF in each MD track6Molecule and N2Reuse formula for respectively making time statistics on mean square displacement of molecules
Figure FDA0003068082860000022
Calculating SF6Molecule and N2Diffusion coefficient of molecules in each system.
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