CN110111860B - Black cord deflagration simulation method - Google Patents
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Abstract
The invention discloses a hexogen deflagration simulation method, which is characterized in that an electric field parallel to the axis direction of a carbon nano tube is applied in a hexogen composite model coupled with the carbon nano tube, so that RDX can completely react, and the higher the electric field intensity is, the faster the reaction speed is and the shorter the RDX deflagration time is. Thus, by adjusting the intensity of the electric field, the time of ignition is changed, and the RDX reaction time (deflagration time) can be controlled.
Description
Technical Field
The invention relates to the technical field of energetic material deflagration simulation experiments, in particular to a hexogen deflagration simulation method.
Background
Cyclotrimethylenetrinitramine, also known as hexogen (abbreviated as RDX), is an important energetic material having the molecular formula C3H6N6O6Its decomposition will instantaneously generate a large amount of energy, and the convenience in theoretical simulation makes it studied from various aspects. In the research of the energetic materials, the main research directions are two main aspects of enabling the materials to release energy more quickly and reducing the explosion sensitivity. The conventional research contents mainly include: mg powder, AL powder and the like are added, the heat release performance of the RDX burner is improved, and the energy release strength of the energetic material is improved.
In addition, the energy of the hexogen explosion energy can be improved by applying an external electric field, and the explosion speed and the explosion pressure are enhanced. In a retrospective study, the theoretical study of the external electric field effect is mainly the influence of the electric field on the properties of the energetic material molecules, such as the bond length of each chemical bond, the hydrogen bond between the energetic material molecules, and the first-step decomposition process of the energetic material molecules. But there is little detailed record of the decomposition process of energetic materials under an electric field. This technique only increases the combustion performance, but does not effectively control the detonation time of energetic materials. The effect of the electric field is only involved, and the influence of the electric field on the reaction of the energetic material is not detailed. In these studies, the minimum activation energy is mainly discussed, and the first step of decomposition is often stopped, and the subsequent complex process study on the energy-containing material molecular crystal decomposition is neglected.
Disclosure of Invention
Aiming at the defects of the prior art, the invention aims to provide a hexogen deflagration simulation method to solve the problem that RDX deflagration cannot be effectively controlled in the prior art.
The technical scheme for solving the technical problems is as follows:
a hexogen deflagration simulation method comprises the following steps:
(1) establishing a three-dimensional model of the hexogen crystal single cell, respectively placing the hexogen crystal single cell on positive half shafts of x, y and z of a rectangular coordinate system according to the arrangement structure of lattice constants a, b and c, and then expanding the hexogen crystal single cell model into a single crystal model;
(2) removing the hexogen molecules in a columnar area vertical to the yoz plane at the center of the single crystal model to form a cylindrical cavity, and then putting the cylindrical cavity into the metal type carbon nano tube for coupling to obtain a composite model;
(3) and applying an electric field parallel to the axial direction of the metal type carbon nano tube to the composite model, timing from the time of applying the electric field, and obtaining the detonation time of the hexogen according to the intensity of the applied electric field.
Further, in a preferred embodiment of the present invention, the step (2) further includes: and (3) carrying out optimized relaxation on the composite model by adopting an NPT thermodynamic ensemble, wherein the specific process is as follows:
setting three-dimensional periodic boundary conditions and the number of system particles of the composite model, setting the step length to be 0.1 femtosecond and the relaxation time to be 30 ps; the volume and energy of the system change over time.
Further, in a preferred embodiment of the present invention, in step (3), an NVE thermodynamic ensemble is used to apply an electric field to the composite model; the time to obtain hexogen deflagration based on the applied electric field strength is calculated according to the following formula:
U(t,E)＝U0(E)+du×exp[-(t-tI)/τ(E)]；
in the formula: u (t, E) is the total potential energy of the system, U0(E) The asymptotic potential energy of the product after stabilization, du is the exothermic energy of the reaction, tITau (E) is the time of complete decomposition of hexogen; wherein, U (t, E), U0(E) Du and τ (E) were tracked in the NVE thermodynamic ensemble.
Further, in a preferred embodiment of the present invention, in step (1), a three-dimensional model of the hexogen crystal cell is established using NVT thermodynamic ensemble.
The invention has the following beneficial effects:
according to the invention, an electric field parallel to the axis direction of the carbon nano tube is applied in the hexogen composite model coupled with the carbon nano tube, so that the RDX can completely react, and the higher the electric field intensity is, the faster the reaction speed is and the shorter the RDX explosion time is. Thus, by adjusting the intensity of the electric field, the time of ignition is changed, and the RDX reaction time (deflagration time) can be controlled.
Drawings
FIG. 1 is a block diagram of a composite model of CNT-embedded RDX before optimized relaxation;
FIG. 2 is a block diagram of a composite model of metal-embedded CNT embedded RDX after optimized relaxation;
FIG. 3 is a block diagram of a composite model of RDX with embedded semiconducting CNTs after optimized relaxation;
FIG. 4 is a schematic structural view showing the relationship between the electric field application direction and the CNT tube axis;
FIG. 5 is a graph showing the time-dependent evolution of the number of RDX (CNT) molecules under different external electric fields.
Detailed Description
The principles and features of this invention are described below in conjunction with the following drawings, which are set forth by way of illustration only and are not intended to limit the scope of the invention. The examples, in which specific conditions are not specified, were conducted under conventional conditions or conditions recommended by the manufacturer. The reagents or instruments used are not indicated by the manufacturer, and are all conventional products available commercially.
RDX is a molecular crystal, 8 RDX molecules are arranged in one primitive cell, and one RDX molecule contains 21 atoms in total, and the total number of atoms is 168. The crystal belongs to an orthorhombic system, and the lattice constants (a, b and c) are respectively
In the following examples of the present invention, the RDX crystal cell is an α -phase RDX crystal cell, and the cell model of the RDX crystal is expanded to a 3 × 7 × 14 single crystal.
The carbon nanotubes include metallic carbon nanotubes (13,13) and semiconducting carbon nanotubes (22,0), wherein the metallic carbon nanotubes have 832C atoms in total, and the semiconducting carbon nanotubes have 792C atoms in total.
Example 1:
the hexogen deflagration simulation method of the embodiment comprises the following steps:
(1) building models
Establishing a three-dimensional model of the hexogen crystal single cell by adopting NVT thermodynamic ensemble, and enabling the hexogen crystal single cell to have lattice constants of a, b and c (respectively
) Respectively placed on the positive half axes of x, y and z of a rectangular coordinate system, and then the hexogen crystal unit cell model is expanded into a 3 x 7 x 14 single crystal model.
(2) Coupled carbon nanotubes
Removing the hexogen molecules in a columnar area vertical to the yoz plane at the center of the single crystal model to form a cylindrical cavity, and then putting the metallic carbon nano tube of the CNT (13,13) into the cylindrical cavity for coupling to obtain a composite model;
now, a composite model is obtained as shown in fig. 1, and there is an irregular interface between the CNT tube and the RDX crystal, which is to ensure the integrity of RDX molecules when constructing the model, and only delete the intact RDX molecules and leave no residual molecules or atoms, and this irregularity will be improved with the relaxation optimization of the system.
And (3) carrying out optimized relaxation on the composite model by adopting an NPT thermodynamic ensemble, wherein the specific process is as follows: setting three-dimensional periodic boundary conditions and the number of system particles of the composite model, setting the step length to be 0.1 femtosecond and the relaxation time to be 30 ps; the volume and energy of the system change over time.
The NPT thermodynamic ensemble is constant temperature and constant pressure, internal stress can be eliminated, redundant energy can be released in the optimization process, and a stable structure at normal temperature and normal pressure is obtained. Since the system may also involve chemical reactions during relaxation, this example selects a step size of 0.1 femtoseconds to obtain more accurate results. The relaxation time is 30ps, the relaxation time is selected according to the potential energy change condition, and the total relaxation potential energy is ensured to be converged to a stable value.
The RDX structural model after relaxation is shown in FIG. 2, and it can be seen from the figure that the gap size between the metal type carbon nanotube and the RDX is very uniform, which indicates that the composite result is relatively ideal.
(3) Electric field induction
An NVE thermodynamic ensemble is adopted to apply an electric field parallel to the axis direction of the carbon nanotube to the composite model, i.e., the direction of crystal vector a and the positive direction of x axis in the embodiment, with the magnitude of
The timing was started from the time of application of the electric field, and the timing of the hexogen deflagration was obtained from the strength of the applied electric field. Is calculated by the formula
U(t,E)＝U0(E)+du×exp[-(t-tI)/τ(E)]；
In the formula: u (t, E) is the total potential energy of the system, U0(E) The asymptotic potential energy of the product after stabilization, du is the exothermic energy of the reaction, tITau (E) is the time of complete decomposition of hexogen, and t is the detonation time; wherein, U (t, E), U0(E) Du and τ (E) were tracked in the NVE thermodynamic ensemble.
The thermodynamics ensemble adopts NVE ensemble, three-dimensional period, and its volume is unchangeable and adiabatic, can guarantee that the energy does not run off, also is convenient for carry out concrete analysis to the energy flow direction simultaneously.
The invention adopts a lamb-scale analog/Molecular massive Parallel Simulator (Large-scale atom-molecule Simulator) software program to obtain U (t, E) and U (U) according to the input electric field intensity0(E) Du and tau (E), and then calculating the detonation time of the hexogen according to the formula, thereby realizing the control of the detonation time of the hexogen according to the input of different electric field strengths.
In this example, after the 30ps relaxation time was completed, an electric field was applied to the system from 30ps as a starting point, and the reaction result was observed within a reaction time of 200 ps.
Example 2:
this example is basically the same as example 1 except that the carbon nanotubes used are semiconducting carbon nanotubes CNT (22, 0).
Example 3:
this example is substantially the same as example 1 except that the electric field strength is
Example 4:
this example is substantially the same as example 1 except that the electric field strength is
Test example 1 Effect of electric field Direction and carbon nanotubes on RDX reaction
The comparative examples of examples 1 and 2 were set up, respectively, and the same magnitude of electric field was applied in the direction perpendicular to the carbon nanotubes (i.e., the y-axis direction), and the RDX model in which no carbon nanotubes were added was set up and electric fields in the x-axis forward direction and the y-axis forward direction were applied thereto, respectively, and the induction conditions are summarized in table 1.
TABLE 1 magnitude, direction and axial relationship to CNT of applied electric field
Note: "/" indicates parallel, ") indicates vertical.
After the 30ps relaxation time was completed, the electric field was applied to the system from the 30ps as a starting point, and the reaction result was observed within a reaction time of 200ps, whereby it was found that: the RDX in which the metal-type carbon nanotubes CNT (13,13) were embedded was sufficiently reactive in the direction parallel to the tube axis, and no significant reaction occurred in the direction perpendicular to the tube axis, and the comparative example in which no carbon nanotube was embedded was also non-reactive regardless of the direction of the applied electric field. In addition, RDX in which the semiconducting carbon nanotube CNT (22,0) is embedded has no reaction whether the electric field is parallel to the tube axis or perpendicular to the tube axis. The reaction conditions are shown in Table 2.
TABLE 2 reaction of the system after application of the electric field
When the direction of the electric field was parallel to the tubular axis of the metallic CNT, RDX reacted, and it was found that the reaction of RDX was deflagrated by the combined action of the metallic carbon nanotube and the electric field. The reason why the electric field is parallel to the metal type carbon nanotube axis causes the RDX to react is that the metal type tube moves directionally under the action of the electric field to generate a hot spot.
Test example 2 Effect of electric field intensity on RDX reaction
In this test example, examples 1, 3 and 4 were examined, and the electric field strengths thereof were respectively set to
The effect on the RDX system of coupled metallic carbon nanotubes CNT (13,13) that the electric field direction is parallel to the tube axis, and to more vividly describe the relationship between the applied electric field and the tube axis, a schematic diagram 4 of the direction of the applied electric field is given, in which the direction of the shear head is the electric field direction.
1. Research on RDX (CNT) (metal-embedded carbon nanotube) reaction process product under different electric field strengths
And tracking and analyzing the molecular fragments at any time in each reaction process under different electric field strengths to obtain the number of the molecular fragments at any time, and selecting the first ten molecules of the molecular fragments at any time for analysis to analyze the reaction process.
(1) Percentage of molecular fragments (top ten ranked) in the system
Tables 3, 4 and 5 respectively describe the application in the direction parallel to the pipe diameter
The percentage of the molecular fragment (top ten) in the RDX (CNT) reaction process under the electric field in the system.
TABLE 3(a)
Electric field intensity
TABLE 3(b)
Electric field intensity
As can be seen from tables 3(a) and 3(b), different intermediate products are corresponding to different times during the RDX reaction, and the corresponding intermediate products also change with the change of the reaction time. The system applied an electric field after completing a relaxation time of 30ps, and RDX decomposition was completed at 230 ps. Although the molecular fragments of the whole reaction process are captured, it is not possible to extract all the fragments into a presentation by space, and the molecular reaction fragments are extracted at the time points of 30ps, 70ps, 110ps, 150ps, 190ps and 230ps according to the time span of 40ps interval.
It can be seen that: the molecular number of RDX is not obviously changed in the first 40ps or more of the applied electric field, and the main molecule is RDX (C)3H6O6N6) It accounts for 88.6145% of the total molecular weight. Other molecular fragments exist in the system, NO exists in the front of the molecular weight2、C3H6O4N5、NO3、C3H6O5N6、C6H12O8N10、O4N2、C3H6O8N7、NO、C3H6O3N4Etc., but they account for a small proportion of them, indicating that no significant reaction has taken place at this time, and that a small amount of molecular fragments appear in the product, which should be due to the breakdown and dropping of the individual radicals at the beginning of the reaction.
When the time comes to 110ps, the amount of RDX decomposition is already close to half, and the intermediate product NO2At a ratio of 10.2837%, and HO2N、O3N、N2Equal products also account for the earlier proportion of the components.
At 190ps, the RDX fraction in the fraction was reduced to 4.6424%, where the maximum fraction of H was found in the fraction2O, representing 18.8065% of the total composition, has been substantially decomposed.
Finally, when time comes to 230ps, RDX has been completely decomposed. H, H was found to be present in the system2、O、HN2The atoms exist, the reports of the atoms in the reaction products of the RDX are less, the highest temperature can reach 7000K by tracking the internal temperature of the reaction, namely the reaction temperature in the system is very high, molecules of the system reaction under the continuous action of the electric field can further become gaseous under the actions of the high temperature and the electric field, and even exist in ionized gaseous state, so the reaction products become complex after the RDX is decomposed.
TABLE 4(a)
TABLE 4(b)
Tables 4(a) and 4(b) are shown in
The electric field strength of (c) is monitored. In the X direction
Molecular fragments (top ten) during the rdx (cnt) reaction under the electric field were calculated as the percentage of molecular fragments in the system at that time. The system still applied the electric field after 30ps relaxation time, and at 110ps RDX (CNT) had reacted to completion.
Molecular fragments of the whole reaction process are captured, and extraction is carried out according to the time unit of 15ps interval (the initial 30ps reaction is small, RDX is completely decomposed in the later 110ps, so the interval is not taken according to 15 ps), namely, the extraction is carried out from the time points of 30ps, 60ps, 750ps, 90ps, 105ps and 110 ps.
It can be seen that: the proportion of the molecular number of RDX was 88.3731% in the first 30ps or more of the time of application of the electric field, which did not change significantly from the time of initial application of the electric field, indicating that no significant reaction had occurred at this time.
When the time comes to 105ps, the RDX decomposition is already nearly completed, and N in the product is at the moment2The proportion as the main product amounted to 17.1518%, H2The proportion of O is 10.6915%, with C3H6O6N6、CO2、HO、H2、NO2Products such as CO, H, NO and the like account for the former proportion in the components and respectively reach 8.7220%, 6.0167%, 5.8219%, 4.9670%, 4.6099%, 3.5278%, 2.7486% and 2.5863%.
When the time is 110ps, RDX has been completely decomposed. By contrast in the X direction
It was found that an increase in the electric field strength leads to an increase in the rate of decomposition of RDX. The reasons for the unusual products appearing later are consistent with the previous.
TABLE 5(a)
TABLE 5(b)
Tables 5(a) and 5(b) are as follows
The electric field strength of (c) is monitored. In the X direction
Molecular fragments (top ten) during the rdx (cnt) reaction were acted on and the percentage in the system at that time was calculated.
The electric field was applied after the system had completed a relaxation time of 30ps, at 74ps RDX (CNT) had reacted to completion. Molecular fragments of the whole reaction process were captured and extracted at time units of 10ps intervals (RDX had completely decomposed at 74.5ps and thus was not rounded at 10 ps), i.e. at the time points of 30ps, 40ps, 50ps, 60ps, 70ps, 74.5 ps.
It can be seen that: within the first 10ps of the applied electric field, the molecular number of RDX is not changed much, which accounts for 87.7653% of the total molecular fragment of the system and is nearly 1% lower than 88.8982% of the initial applied electric field, and the molecular fragment in the system also contains NO2、C3H6O4N5、NO3、C3H6O5N6、C6H12O8N10、NO、C3H6O3N5、O4N2、CH2O2N2The percentages of these components in the system were 4.2863%, 3.9118%, 0.9571%, 0.3745%, 0.2913%, 0.2913%, 0.2497%, 0.2081% and 0.2081%, respectively, indicating that the reaction was in the initial stage.
When time comes to 70ps, the RDX decomposition is already close to completion.
Starting at 30ps, every 10ps, the RDX ratio in the system is decreased.
The proportion of RDX in the system is 25.1779% at 60ps, and the other product NO2、N2、H2O、NO、HO、CO2、H2The proportions of CO and HNO are 9.1103%, 9.0214%, 6.9929%, 4.9110%, 3.4698%, 3.3452%, 3.0783%, 2.4199% and 2.2598%, respectively.
When the time is 70ps, RDX has been completely decomposed.
By contrast in the X direction
The effect of (a) was found to be,
the electric field strength of (2) further accelerates the resolution of RDX. The reasons for the unusual products appearing later are consistent with the previous.
Comparing tables 3, 4 and 5 found that: the RDX reaction channels may follow the following sequence: N-NO2Bond cleavage to form NO2A molecule; formation of NO and H after hydrogen atom transfer reaction2An O molecule; NO2、NO3The molecules further participate in secondary reactions as intermediates; product N2CO and CO2The occurrence of the compound indicates that the RDX molecule generates stronger C-N bond breaking reaction in the later reaction stage; the last occurring abnormal product H, O, O2Because the molecules of the system reaction under the continuous action of the electric field can further become gaseous or even ionized under the action of high temperature and electric field, the reaction product becomes gaseous after the RDX decomposition is finishedIs complicated. In simulation time N2、H2O、CO、NO2、CO2The molecule is the major product produced during the thermal decomposition of RDX. This result is comparable to the existing literature (Strachan A, Kober E M, Duin A C T V, et al. thermal composition of RDX from reactive molecular dynamics [ J]Journal of Chemical Physics,2005,122(5):54502.) the decomposition process products reported were consistent, thereby verifying the correctness of the calculations.
(2) The first ten polymer occurrences
TABLE 6
Molecular mass polymer composition and ranking in RDX (CNT) reaction process under action (top ten)
TABLE 7
Molecular mass polymer composition and ranking in RDX (CNT) reaction process under action (top ten)
TABLE 8
Molecular mass polymer composition and ranking in RDX (CNT) reaction process under action (top ten)
In the simulation process, a large amount of molecular polymers are found by tracking the reaction quality, and the le chatelier principle shows that when a relatively high reaction temperature is reached, the reactions between molecules and in the molecules are relatively violent, and relatively large clusters are easily formed. That is, under extreme conditions, the pressure in the system is reduced by the formation of molecular polymerization of relatively large clusters, which is the content of the le chatelier principle: in the equilibrium system, if one of the conditions of temperature, pressure or concentration changes, the equilibrium of the system moves to the direction of weakening the change, and polymers ranked in the top ten at a given moment are selected for observation according to the mass ranking to analyze the real condition of the reaction.
When tracing the atomic group of the system, the added CNT tube is considered as a large group, and the degree of participation of the CNT tube in the reaction can be analyzed through the change of the molecular mass of the polymer of the CNT tube.
The polymers ranked by the top ten mass at the selected time are found in tables 6, 7 and 8:
From the above analysis, it can be known that: the reaction speed of RDX is accelerated along with the increase of the electric field intensity, and the activity of the broken CNT tube participating in the reaction is improved along with the increase of the electric field intensity.
2. Research on RDX decomposition speed in RDX (CNT) by different electric field strengths
FIG. 5 shows
The evolution diagram of the number of RDX molecules with time under the action of three strength external electric fields. It can be clearly seen that 2268 RDX are all resolved in 220 ps. And as the electric field intensity increases, the reaction time of RDX is advanced, and the time for completing the decomposition is shortened.
From the tracking of the system atoms, it can be known that: starting from an applied electric field of 30ps, the electric field strength is
At this time, the RDX starts to react from 82ps, 200ps completes the reaction initialization process, and the time required for complete decomposition of all RDX molecules is about 118 ps. An electric field strength of
At this time, RDX was reacted from 51ps, and about 102ps, the RDX molecules were completely decomposed, and the time required for complete decomposition of all the RDX molecules was about 51 ps. An electric field strength of
When the reaction is carried out, the RDX starts to react from 36ps, RDX molecules are completely decomposed at 73ps, and the time required for completely decomposing all the RDX molecules is about 37 ps; it can be seen that the higher electric field strength has a stronger promoting effect on the reaction process.
In summary, the present invention compounds the metallic and semiconducting CNTs with the RDX, and applies electric fields in the tube axis direction and the direction perpendicular to the tube axis, respectively, which indicates that for RDX embedded with metallic CNTs, the electric field applied in the direction parallel to the tube axis can completely react without reacting in the direction perpendicular to the tube diameter.
In addition, no reaction occurs in the RDX embedded with the semiconductor type CNT tube in the simulation time scale of our model whether the electric field is parallel to the tube diameter or perpendicular to the tube diameter.
The reaction process of RDX with the electric field parallel to the tubular shaft of the metal type carbon nanotube under different electric field strengths shows that the increase of the electric field strength can lead to the acceleration of the decomposition reaction speed of RDX (CNT). Through the first ten times of products at any time under different electric field strengths, the change rule of fixed characteristic molecules in the whole reaction process and the mass ranking first decade tracking of the large-mass polymer at any time, the increase of the electric field and the addition of the compound (metal CNT) can cause NO2Rapid decomposition of molecules and H2O、N2NO, OH, CO and CO2The rapid generation of molecules, and the enthusiasm of C atoms in the CNT tube to participate in the reaction with the increase of the electric field intensity after the C atoms are broken are also found to be increased. After the metal-type nanotubes are added to the RDX, the RDX reaction can be accelerated by applying an electric field in a direction parallel to the metal-type nanotubes. The reason for the accelerated reaction is the result of the interaction of the nanotubes and the electric field.
The above description is only for the purpose of illustrating the preferred embodiments of the present invention and is not to be construed as limiting the invention, and any modifications, equivalents, improvements and the like that fall within the spirit and principle of the present invention are intended to be included therein.
Claims (4)
1. A hexogen deflagration simulation method is characterized by comprising the following steps:
(1) establishing a three-dimensional model of the hexogen crystal single cell, respectively placing the hexogen crystal single cell on positive half shafts of x, y and z of a rectangular coordinate system according to the arrangement structure of lattice constants a, b and c, and then expanding the hexogen crystal single cell model into a single crystal model;
(2) removing the hexogen molecules in a columnar area vertical to the yoz plane at the center of the single crystal model to form a cylindrical cavity, and then putting the cylindrical cavity into the metal type carbon nano tube for coupling to obtain a composite model;
(3) and applying an electric field parallel to the axial direction of the metal type carbon nano tube to the composite model, timing from the time of applying the electric field, and obtaining the detonation time of the hexogen according to the intensity of the applied electric field.
2. The hexogen deflagration simulation method of claim 1, wherein step (2) further comprises: and (3) carrying out optimized relaxation on the composite model by adopting an NPT thermodynamic ensemble, wherein the specific process is as follows:
setting three-dimensional periodic boundary conditions and the number of system particles of the composite model, setting the step length to be 0.1 femtosecond and the relaxation time to be 30 ps; the volume and energy of the system change over time.
3. The hexogen deflagration simulation method of claim 2, wherein, in step (3), an NVE thermodynamic ensemble is used to apply an electric field to the composite model; the time to obtain hexogen deflagration based on the applied electric field strength is calculated according to the following formula:
U(t,E)＝U0(E)+du×exp[-(t-tI)/τ(E)]；
in the formula: u (t, E) is the total potential energy of the system, U0(E) The asymptotic potential energy of the product after stabilization, du is the exothermic energy of the reaction, tITau (E) is the time of complete decomposition of hexogen, and t is the detonation time; wherein, U (t, E), U0(E) Du and τ (E) were tracked in the NVE thermodynamic ensemble.
4. The hexogen deflagration simulation method of any of claims 1-3, wherein, in step (1), a three-dimensional model of hexogen crystal cells is established using NVT thermodynamic ensemble.
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| CN107759427B (en) * | 2017-11-21 | 2020-03-24 | 中国工程物理研究院化工材料研究所 | Alternating micro-layering heat-conducting PBX (polymer bonded explosive) mixed explosive and preparation method thereof |
| CN108054365A (en) * | 2017-12-08 | 2018-05-18 | 天津工业大学 | The carbonization ＆ magnetization ＆ vapor depositions of one step prepare magnetic cellular porous carbon nano-fiber@carbon nano tube compound materials |
| CN108721790B (en) * | 2018-05-31 | 2020-11-03 | 中国工程物理研究院化工材料研究所 | Cell bomb for laser-induced explosion |
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