CN110111860A - A kind of hexogen detonation analogy method - Google Patents
A kind of hexogen detonation analogy method Download PDFInfo
- Publication number
- CN110111860A CN110111860A CN201910376350.0A CN201910376350A CN110111860A CN 110111860 A CN110111860 A CN 110111860A CN 201910376350 A CN201910376350 A CN 201910376350A CN 110111860 A CN110111860 A CN 110111860A
- Authority
- CN
- China
- Prior art keywords
- hexogen
- electric field
- rdx
- time
- detonation
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/10—Analysis or design of chemical reactions, syntheses or processes
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
Landscapes
- Theoretical Computer Science (AREA)
- Computing Systems (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Chemical & Material Sciences (AREA)
- Life Sciences & Earth Sciences (AREA)
- Crystallography & Structural Chemistry (AREA)
- Physics & Mathematics (AREA)
- Databases & Information Systems (AREA)
- Software Systems (AREA)
- Health & Medical Sciences (AREA)
- General Health & Medical Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Analytical Chemistry (AREA)
- Chemical Kinetics & Catalysis (AREA)
- Carbon And Carbon Compounds (AREA)
Abstract
The invention discloses a kind of hexogen detonation analogy methods, it is parallel to the electric field of carbon nanotube axis direction by applying in the hexogen composite model for having coupled carbon nanotube, RDX is reacted completely, and electric field strength is bigger, reaction speed is faster, and it is shorter that RDX fires the time.As a result, by adjusting the intensity of electric field, make the time of fire point generation with change, so as to accomplish the control to RDX reaction time (the detonation time).
Description
Technical field
The present invention relates to energetic material detonation simulating experiment technique fields, and in particular to a kind of hexogen detonation simulation side
Method.
Background technique
Cyclotrimethylene trinitramine, also known as hexogen (are abbreviated as RDX), are a kind of important energetic materials, and molecular formula is
C3H6N6O6, its decomposition can generate big energy in moment, and the convenience on theoretical modeling be such that it is ground in all its bearings
Study carefully.In the research of this energetic material, main direction of studying be make material release can faster and reduce explosion two broad aspect of sensitivity.
In previous research contents, mainly have: additive Mg powder, AL powder etc. improve the combustor exothermicity of RDX, improve the material containing energy
Releasing for material can intensity.
Furthermore application external electric field can be such that the energy of hexogen Explosive Energy improves, explosion velocity and detonation pressure are also enhanced simultaneously.
Correlative study is looked back, the theoretical research of External Electrical Field is mainly that electric field influences the property of energetic material molecule itself, such as each
The influence of hydrogen bond, energetic material molecule first step decomposable process between the bond distance of chemical bond, energetic material molecule.But it is rare right
The detailed record of energetic material decomposable process under electric field.The technology only increases combustibility, cannot but efficiently control containing energy
The burst time of material.Electric field action is related only to, there is no the detailed influences reacted about electric field energetic material.At this
It is main to inquire into minimum activation energy in a little researchs, first step decomposition is often stopped at, has ignored and energetic material molecular crystal is decomposed
Subsequent complex process research.
Summary of the invention
In view of the deficiencies of the prior art, the object of the present invention is to provide a kind of hexogen detonation analogy methods, existing to solve
The problem of controling effectively can not be fired to RDX by having.
The technical scheme to solve the above technical problems is that
A kind of hexogen detonation analogy method, comprising:
(1) three-dimensional stereo model for establishing hexogen crystal unit cell, by hexogen crystal unit cell according to lattice constant a, b, c
The arrangement architecture x, y, z that is individually positioned in rectangular coordinate system positive axis on, then by hexogen crystal unit cell model extension
For monocrystalline model；
(2) the hexogen molecule that will be perpendicular to the cylindrical region of yoz plane in monocrystalline model center removes, and forms a circle
Columnar cavity is then placed in metal mold carbon nanotube and is coupled, obtains composite model；
(3) apply the electric field for being parallel to the axis direction of the metal mold carbon nanotube to the composite model, from application
Start timing when electric field, the time of hexogen detonation is obtained according to the electric field strength of application.
Further, in preferred embodiments of the present invention, step (2) further include: using NPT thermodynamics assemblage to described
Composite model optimizes relaxation, detailed process are as follows:
The three-dimensional periodic boundary condition and system number of particles for setting composite model, set step-length as 0.1 femtosecond and relaxation
The Henan time is 30ps；The volume and energy of system change over time.
Further, in preferred embodiments of the present invention, in step (3), using NVE thermodynamics assemblage to described compound
Model applies electric field；It is calculated according to the time that the electric field strength of application obtains hexogen detonation according to following formula:
U (t, E)=U0(E)+du×exp[-(t-tI)/τ(E)]；
In formula: U (t, E) is total potential energy of system, U0It (E) is the asymptotic potential energy of product after stabilization, du is putting for reaction
Thermal energy, tITo react the time started, τ (E) is the time that hexogen decomposes completely；Wherein, U (t, E), U0(E), du and τ (E) exist
It tracks and obtains in NVE thermodynamics assemblage.
Further, in preferred embodiments of the present invention, in step (1), hexogen is established using NVT thermodynamics assemblage
The three-dimensional stereo model of crystal unit cell.
The invention has the following advantages:
The present invention is parallel to carbon nanotube axis side by applying in the hexogen composite model for having coupled carbon nanotube
To electric field, RDX is reacted completely, and electric field strength is bigger, reaction speed is faster, and it is shorter that RDX fires the time.By
This makes the time of fire point generation with change, by adjusting the intensity of electric field so as to accomplish to the RDX reaction time (when detonation
Between) control.
Detailed description of the invention
Fig. 1 is structure chart of the composite model of the RDX of embedded CNT before optimizing relaxation；
Fig. 2 is structure chart of the composite model of the RDX of embedded metal type CNT after optimizing relaxation；
Fig. 3 is structure chart of the composite model of the RDX of embedded semiconductor type CNT after optimizing relaxation；
Fig. 4 is the structural schematic diagram that electric field applies direction and CNT pipe axis relationship；
Fig. 5 is the evolution diagram of RDX (CNT) molecule amount at any time under different External Electrical Fields.
Specific embodiment
The principle and features of the present invention will be described below with reference to the accompanying drawings, and the given examples are served only to explain the present invention, and
It is non-to be used to limit the scope of the invention.The person that is not specified actual conditions in embodiment, according to normal conditions or the item suggested of manufacturer
Part carries out.Reagents or instruments used without specified manufacturer is the conventional products that can be obtained by commercially available purchase.
RDX is molecular crystal, has 8 RDX molecules inside a primitive unit cell, it includes 21 atoms that a RDX molecule, which has altogether, always
Share 168 atoms.Crystal belongs to rhombic system, and lattice constant (a, b, c) is respectively
In the following example of the present invention, RDX crystal unit cell is the RDX crystal unit cell of α phase, the unit cell mould of RDX crystal
Type is extended to 3 × 7 × 14 monocrystalline.
Carbon nanotube includes metal mold carbon nanotube CNT (13,13) and semiconductor type carbon nano-tube CNT (22,0), wherein
Metal mold carbon nanotube shares 832 C atoms, and semiconductor type carbon nano-tube shares 792 C atoms.
Embodiment 1:
The hexogen detonation analogy method of the present embodiment, comprising:
(1) model is constructed
The three-dimensional stereo model that hexogen crystal unit cell is established using NVT thermodynamics assemblage, hexogen crystal unit cell is pressed
(respectively according to lattice constant a, b, c) arrangement architecture be individually positioned in directly
In the positive axis of the x, y, z of angular coordinate system, the monocrystalline model for being then 3 × 7 × 14 by hexogen crystal unit cell model extension.
(2) carbon nanotube is coupled
Remove in the hexogen molecule that monocrystalline model center will be perpendicular to the cylindrical region of yoz plane, forms a cylinder
The cavity of shape, the metal mold carbon nanotube for being then placed in CNT (13,13) are coupled, and composite model is obtained；
Composite model is obtained at this time as shown in Figure 1, there are irregular interfaces between CNT pipe and RDX crystal, this is in structure
The integrality for guaranteeing RDX molecule when established model can only leave out complete RDX molecule and cannot leave remaining molecule or atom,
This scrambling will be improved as the relaxation of system optimizes.
Relaxation, detailed process are optimized to the composite model using NPT thermodynamics assemblage are as follows: setting composite model
Three-dimensional periodic boundary condition and system number of particles, set step-length as 0.1 femtosecond and relaxation time be 30ps；The body of system
Long-pending and energy changes over time.
NPT thermodynamics assemblage is constant temperature and pressure, can eliminate internal stress, and excess energy can be discharged in optimization process,
Obtain rock-steady structure under normal temperature and pressure.Since the system may also be related to chemically reacting in relaxation process, the present embodiment
The step-length of 0.1 femtosecond is chosen, to obtain more accurate result.Relaxation time is 30ps, and the relaxation time is selected by potential variation situation
It takes, guarantees that the total potential energy of relaxation converges to stationary value.
The RDX structural model after relaxation is as shown in Fig. 2, it can be seen from the figure that between metal mold carbon nanotube pipe and RDX
Gap size is visibly homogeneous, indicates that composite result is more satisfactory.
(3) electric field induces
Apply the electricity for being parallel to the axis direction of the carbon nanotube to the composite model using NVE thermodynamics assemblage
, the i.e. brilliant arrow direction a, x-axis forward direction, size are in the present embodimentThe timing since when applying electric field, according to
The electric field strength of application obtains the time of hexogen detonation.Calculation formula is
U (t, E)=U0(E)+du×exp[-(t-tI)/τ(E)]；
In formula: U (t, E) is total potential energy of system, U0It (E) is the asymptotic potential energy of product after stabilization, du is putting for reaction
Thermal energy, tITo react the time started, τ (E) is the time that hexogen decomposes completely, and t is the detonation time；Wherein, U (t, E), U0
(E), du and τ (E) tracks acquisition in NVE thermodynamics assemblage.
Thermodynamics assemblage uses NVE assemblage, and three-dimensional periodic and is insulated constancy of volume, can guarantee that energy is not lost,
It is also convenient for flowing to energy simultaneously and make a concrete analysis of.
The present invention uses lammps software program (Large-scale Atomic/Molecular Massively
Parallel Simulator, extensive atom and molecule parallel simulator), according to the electric field strength of input, obtain U (t, E), U0
(E), du and τ (E), is then calculated the detonation time of hexogen according to above-mentioned formula, thus according to different electric fields is inputted
Intensity realizes the control to the hexogen detonation time.
In the present embodiment, after the 30ps relaxation time, electric field is applied to system using 30ps as starting point, 200ps's is anti-
Seasonable interior observing response result.
Embodiment 2:
The present embodiment is substantially the same manner as Example 1, and difference is, the carbon nanotube used is semiconductor type carbon nano-tube
CNT(22,0)。
Embodiment 3:
The present embodiment is substantially the same manner as Example 1, and difference is, electric field strength is
Embodiment 4:
The present embodiment is substantially the same manner as Example 1, and difference is, electric field strength is
The influence that 1 direction of an electric field of test example and carbon nanotube react RDX
The reference examples of Examples 1 and 2 are respectively set, apply according to the direction (i.e. y-axis direction) perpendicular to carbon nanotube same
The electric field of sample size is additionally provided with and the RDX model of carbon nanotube is not added and applies x-axis forward direction and y-axis respectively to it
Positive electric field, inductive condition are summarized in table 1.
Table 1 applies electric field level, direction and the shaft orientation relation with CNT
Note: " ∥ " indicates parallel, and " ⊥ " indicates vertical.
After the 30ps relaxation time, electric field is applied to system using 30ps as starting point, observation is anti-in the reaction time of 200ps
It answers as a result, finding: in addition to the RDX for having embedded metal mold carbon nanotube CNT (13,13) is abundant in the orienting response parallel with pipe axis
Outside, in the direction perpendicular to pipe axis, there is no apparent reactions to occur, and no matter the reference examples for not being embedded in carbon nanotube apply which
Also there is no reactions for the electric field in kind direction.In addition, having embedded the RDX of semiconductor type carbon nano-tube CNT (22,0) either
Field parallel in pipe axis be also perpendicular to pipe axis there is no reaction.Response situation is shown in Table 2.
Table 2 applies the response situation of system after electric field
In the case that direction of an electric field is parallel with metal mold CNT pipe axis, RDX reacts, it follows that receiving in metal mold carbon
Under the collective effect of mitron and electric field, the detonation so that RDX reacts.Electric field is parallel with metal mold carbon nanotube axis to be caused
The reason of RDX reacts is that metal type pipe directed movement under the action of electric field produces hot spot.
The influence that 2 electric field strength of test example reacts RDX
This test example has studied embodiment 1,3 and 4 respectively, and electric field strength is respectively Influence to the RDX system for having coupled metal mold carbon nanotube CNT (13,13), electric field side
Xiang Yuguan axis is parallel, in order to describe to apply the relationship between electric field and pipe axis vividerly, gives and applies showing for direction of an electric field
It is intended to 4, in figure, the direction of haircut meaning is direction of an electric field.
1, different electric field strengths study RDX (CNT) (RDX of insertion metal mold carbon nanotube) reaction process product
Trace analysis has been carried out to any time molecule fragment in each reaction process under different electric field strengths, has been obtained
Quantity existing for any time molecule fragment, and before any time molecule fragment quantity ranking ten molecule is chosen to be divided
Analysis, analyzes its reaction process.
(1) percentage of the molecule fragment (ten before ranking) in system
Table 3, table 4 and table 5 describe to apply with caliber parallel direction respectively RDX (CNT) reaction process molecule fragment (ten before ranking) percentage situation shared in system under electric field.
Table 3 (a)Electric field strength
Table 3 (b)Electric field strength
From above-mentioned table 3 (a) and table 3 (b) as can be seen that in RDX reaction process different moments correspond to different intermediate products,
Corresponding intermediate product can also change with the variation in reaction time.Apply electric field after the relaxation time that system completes 30ps,
In 230ps, RDX, which is decomposed, completes.Although being captured to the molecule fragment of entire reaction process, it is constrained to length, no
All segments can be taken out and introduce one by one, molecule fragment reaction is won according to the time span at interval of 40ps to this,
Extract these moment of 30ps, 70ps, 110ps, 150ps, 190ps, 230ps to be illustrated.
It can be seen that the molecular amounts of RDX do not occur bright within the preceding 40ps for the applying electric field even longer time
Aobvious variation, main molecules or RDX (C3H6O6N6), account for the 88.6145% of total molecular amounts.There are also other inside system
Molecule fragment exist, molecular amounts it is forward have NO2、C3H6O4N5、NO3、C3H6O5N6、C6H12O8N10、O4N2、C3H6O8N7、
NO、C3H6O3N4Deng, but the share that they are accounted for is all seldom, illustrates to occur there are no apparent reaction at this time, occurs in product
Minimal amount of molecule fragment, it should be caused by the decomposition of initial reaction stage individual radical is fallen.
When the time coming 110ps, the quantity that RDX is decomposed is already close to half, intermediate product NO2Ratio account for
10.2837%, while HO2N、O3N、N2Equal products also account for earlier ratio in component.
When time is 190ps, ratio of the RDX in component is reduced to 4.6424%, and what component the inside was most at this time is
H2O, accounts for the 18.8065% of entire ingredient, has substantially decomposed completion.
Finally when the time coming 230ps, RDX is all decomposed and is completed.It was found that inside system, there is H, H2、
O、HN2Equal atoms exist, and reaction product Literature report of this kind of atom in RDX is fewer, by following response internal temperature,
It was found that maximum temperature can reach 7000K, that is to say, that system interior reaction temperature is very high at this time, and electric field continues to act on lower system
The molecule of reaction can further become the gaseous state that gaseous state even ionizes under the action of high temperature and electric field to be existed, so RDX is decomposed
Reaction product just becomes complexity after the completion.
Table 4 (a)
Table 4 (b)
Table 4 (a) and table 4 (b) existElectric field strength under the response situation tracked.Exist in X-directionMolecule fragment (ten before ranking) in RDX (CNT) reaction process under electric field action, and calculate at the moment at that time point
Percentage of the sub-piece in system.System, which was still after the relaxation time of 30ps, applies electric field, RDX when 110ps
(CNT) fully reacting.
The molecule fragment for capturing entire reaction process extracts (initial stage 30ps according to the chronomere of interval 15ps
React very little, RDX has been decomposed completely when later period 110ps, therefore does not take interval according to 15ps), i.e., from extraction 30ps,
These moment of 60ps, 750ps, 90ps, 105ps, 110ps are illustrated.
It can be seen that the molecular amounts proportion of RDX is within the preceding 30ps for the applying electric field even longer time
88.3731%, there is no apparent variation occurs at the time of compared to initial application electric field, illustrate that there are no significantly reactions at this time
Occur.
When the time coming 105ps, RDX is decomposed already close to completion, at this time N in product2As primary product
Ratio has reached 17.1518%, H2The ratio of O is 10.6915%, while C3H6O6N6、CO2、HO、H2、NO2, CO, H, NO etc. produce
Object also accounts for earlier ratio in component, respectively reached 8.7220%, 6.0167%, 5.8219%, 4.9670%,
4.6099%, 3.5278%, 2.7486%, 2.5863%.
When the time is 110ps, RDX is all decomposed and is completed.By comparing X-directionEffect, hair
Existing, the increase of electric field strength causes the decomposition rate of RDX to be accelerated.The uncommon product reason that later period occurs is consistent with front.
Table 5 (a)
Table 5 (b)
Table 5 (a) and table 5 (b) beElectric field strength under the response situation tracked.In X-directionMolecule fragment (ten before ranking) in lower RDX (CNT) reaction process is acted on, and is calculated at the moment at that time in system
Percentage.
Apply electric field after the relaxation time that system completes 30ps, RDX (CNT) fully reacting when 74ps.It captures
The molecule fragment of entire reaction process, extracts that (RDX divides completely when 74.5ps according to the chronomere of interval 10ps
Solution, therefore be not rounded according to 10ps), i.e., it is carried out from these moment of 30ps, 40ps, 50ps, 60ps, 70ps, 74.5ps are extracted
Explanation.
It can be seen that the molecular amounts variation of RDX less, accounts for system point within the time for the preceding 10ps for applying electric field
The 87.7653% of sub-piece sum, compared with initial 88.8982% nearly 1 percentage point low, the system at this time for applying that electric field accounts for
There are also NO for interior molecule fragment2、C3H6O4N5、NO3、C3H6O5N6、C6H12O8N10、NO、C3H6O3N5、O4N2、CH2O2N2, Ta Men
The percentage accounted in system is respectively 4.2863%, 3.9118%, 0.9571%, 0.3745%, 0.2913%, 0.2913%,
0.2497%, 0.2081%, 0.2081%, illustrate the initial stage for being now in reaction.
When the time coming 70ps, RDX is decomposed already close to completion.
Since 30ps, every 10ps, ratio of the RDX in system can all successively decrease.
Ratio of the RDX in system accounts for 25.1779% when 60ps, other product NO2、N2、H2O、NO、HO、
CO2、H2, CO, HNO ratio accounted for 9.1103% respectively, 9.0214%, 6.9929%, 4.9110%, 3.4698%,
3.3452%, 3.0783%, 2.4199%, 2.2598%.
When the time is 70ps, RDX is all decomposed and is completed.
By comparing X-directionEffect, it is found thatElectric field strength into one
Step accelerates the decomposition rate of RDX.The uncommon product reason that later period occurs is consistent with front.
Contrast table 3,4 and 5 is found: RDX reaction channel can follow following sequence: N-NO2Key breaks to form NO2Point
Son；NO and H is generated after Hydrogen transfer reaction2O molecule；NO2、NO3Molecule has further participated in secondary anti-as intermediate product
It answers；Product N2, CO and CO2Appearance show that more strong C-N cleavage reaction has occurred in the phase to RDX molecule after the reaction；Finally
Abnormal product H, O, O of appearance2It is because the molecule that electric field continues to act on lower system reaction can be further in high temperature and electric field
Become the gaseous state that gaseous state even ionizes under effect to exist, so reaction product just becomes complexity after the completion of RDX is decomposed.In mould
N in pseudotime2、H2O、CO、NO2、CO2Molecule is the primary product generated in RDX thermal decomposition process.This result and existing text
Offer (Strachan A, Kober E M, Duin A C T V, et al.Thermal decomposition of RDX from
reactive molecular dynamics[J].Journal of Chemical Physics,2005,122(5):
54502.) the decomposable process product reported is consistent, to demonstrate the correctness of calculating.
(2) the case where ten polymer occurs before ranking
Table 6Act on lower RDX (CNT) reaction process molecular mass polymer composition and ranking (preceding ten)
Table 7Act on lower RDX (CNT) reaction process molecular mass polymer composition and ranking (preceding ten)
Table 8Act on lower RDX (CNT) reaction process molecular mass polymer composition and ranking (preceding ten)
During simulation, by being tracked to reaction mass, it was found that a large amount of Molecularly Imprinted Polymer, le
Chatelier principle shows that when reaching relatively high reaction temperature, between molecule and intramolecular reaction is all more acute
It is strong, biggish cluster easy to form.I.e. under extreme conditions, by comparing the formation of the molecule aggregation of big cluster, make system
Interior pressure reduces, that is, the content of le chatelier principle: in balance system, if in temperature, pressure or concentration
Some condition change, then the balance of system will be mobile to the direction that can weaken this change, according to quality
Ranking has selected before given time ranking ten polymer to be observed, to analyze the truth of reaction.
When the atomic group to system tracks, the CNT pipe of addition is considered as a big group, Ke Yitong
The change to the polymer molecule quality of CNT pipe is crossed to analyze the degree that CNT pipe participates in reaction.
Ten polymer before selected moment quality ranking, is found by table 6, table 7, table 8:
Electric field action under, when the time is 190ps, RDX has almost decomposed completions, and CNT is managed and broken already
It splits, however maximum quality group is C at this time828H11O76N11, and the C atom number above entire CNT is 832, it is seen that it is broken
There is no participate in the middle of the reaction of RDX the CNT pipe fallen too much.230ps is come when the time, maximum group is at this time
C86H20O29N12, RDX decomposes completion already, illustrates that the C on the CNT pipe of rupture takes part in subsequent reaction.
When electric field action, biggest quality group is C when 75ps848H11O57N18, the change of 90ps biggest quality group
At C500H46O108N49, illustrate that the C above subsequent breakage CNT takes part in reaction.Biggest quality group becomes when 110ps
C14H8O17N22, the substantially all reaction for taking part in the later period of C above CNT.
When electric field action, quality maximum group is C when 50ps830H3O39N7, the C base of damaged CNT pipe above
It is not engaged in reaction on this, quality is up to C when 60ps783H39O73N29, illustrate that CNT pipe part above C atom takes part in instead
It answers, quality is up to C when 70ps12H13O6N16, illustrate that the C atom of CNT pipe above all takes part in the reaction process in later period.
By analysis above, the increase with electric field strength can see that, the reaction speed of RDX is accelerated, ruptured simultaneously
CNT pipe also with electric field strength increase its participate in reaction enthusiasm also improving.
2, research of the different electric field strengths to RDX decomposition rate in RDX (CNT)
Fig. 5 is shownRDX molecular number under three kinds of intensity External Electrical Fields
The evolution diagram of mesh at any time.It will be clear that 2268 RDX, which are all decomposed, to be completed within the time of 220ps.And with
The increase of electric field strength, the reaction time of RDX shift to an earlier date, decompose completion time shorten.
It can see that electric field strength is since 30ps applies electric field according to the tracking to system atomWhen,
RDX is reacted since 82ps, and 200ps completes reaction initialization procedure, the difference of time required for all RDX molecules decompose completely
About 118ps.Electric field strength isWhen, RDX is reacted since 51ps, and about in 102ps, RDX molecule all divides
Solution, the time required for all RDX molecules decompose completely is about 51ps.Electric field strength isWhen, RDX is opened from 36ps
Begin reaction, RDX molecule all decomposes when 73ps, and it is about 37ps that all RDX molecules decompose the required time completely；It can be seen that bigger
Electric field strength have stronger facilitation to reaction process.
In conclusion the present invention CNT of metal mold and semi-conductor type is managed it is compound with RDX, respectively along tube axial direction and vertical
Directly apply electric field in tube axial direction, the results showed that the RDX for having embedded metal mold carbon nanotube, electric field is applied to is parallel to
The direction of pipe axis can react completely, not react in the direction perpendicular to caliber.
In addition, being also perpendicular to caliber side in caliber for the RDX either field parallel for having embedded semi-conductor type CNT pipe
To there is no reactions in our simulated time scale.
Field parallel shows electricity in reaction process of the RDX under different electric field strengths of metal mold carbon nanotube pipe axis
The decomposition reaction velocity that the increase of field intensity will lead to RDX (CNT) is accelerated.Pass through different electric field strength lower any time products
Preceding ten, before the quality ranking of the changing rule of entire reaction process fixed character molecule, any time big mass polymer ten into
Line trace, it was found that the increase of electric field and the addition of compound (metal mold CNT) will lead to NO2The fast decoupled of molecule and
H2O、N2, NO, OH, CO and CO2Molecule quickly generates, it was found that with electric field strength after the C atomic disruption in CNT pipe
Increase its enthusiasm for participating in reaction also improving.After RDX is added to metal mold nanotube, it is being parallel to metal mold nanotube
Direction, which applies electric field, can be such that the reaction of RDX accelerates.The reason of accelerating reaction is nanotube and the coefficient result of electric field.
The foregoing is merely presently preferred embodiments of the present invention, is not intended to limit the invention, it is all in spirit of the invention and
Within principle, any modification, equivalent replacement, improvement and so on be should all be included in the protection scope of the present invention.
Claims (4)
1. a kind of hexogen detonation analogy method characterized by comprising
(1) three-dimensional stereo model for establishing hexogen crystal unit cell, by hexogen crystal unit cell according to the row of lattice constant a, b, c
Array structure is individually positioned in the positive axis of the x, y, z of rectangular coordinate system, is then single by hexogen crystal unit cell model extension
Brilliant model；
(2) the hexogen molecule that will be perpendicular to the cylindrical region of yoz plane in monocrystalline model center removes, and formation one is cylindric
Cavity, be then placed in metal mold carbon nanotube and coupled, obtain composite model；
(3) apply the electric field for being parallel to the axis direction of the metal mold carbon nanotube to the composite model, from application electric field
When start timing, the time of hexogen detonation is obtained according to the electric field strength of application.
2. hexogen detonation analogy method according to claim 1, which is characterized in that step (2) further include: use NPT
Thermodynamics assemblage optimizes relaxation, detailed process to the composite model are as follows:
The three-dimensional periodic boundary condition and system number of particles for setting composite model, when setting step-length as 0.1 femtosecond and relaxation
Between be 30ps；The volume and energy of system change over time.
3. hexogen detonation analogy method according to claim 2, which is characterized in that in step (3), using NVE heating power
It learns assemblage and electric field is applied to the composite model；The time of hexogen detonation is obtained according to following public affairs according to the electric field strength of application
Formula is calculated:
U (t, E)=U0(E)+du×exp[-(t-tI)/τ(E)]；
In formula: U (t, E) is total potential energy of system, U0It (E) is the asymptotic potential energy of product after stabilization, du is the heat release energy of reaction,
tITo react the time started, τ (E) is the time that hexogen decomposes completely, and t is the detonation time；Wherein, U (t, E), U0(E), du and
τ (E) tracks acquisition in NVE thermodynamics assemblage.
4. hexogen detonation analogy method according to claim 1-3, which is characterized in that in step (1), use
NVT thermodynamics assemblage establishes the three-dimensional stereo model of hexogen crystal unit cell.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910376350.0A CN110111860B (en) | 2019-05-07 | 2019-05-07 | Black cord deflagration simulation method |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201910376350.0A CN110111860B (en) | 2019-05-07 | 2019-05-07 | Black cord deflagration simulation method |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN110111860A true CN110111860A (en) | 2019-08-09 |
| CN110111860B CN110111860B (en) | 2020-12-29 |
Family
ID=67488574
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201910376350.0A Expired - Fee Related CN110111860B (en) | 2019-05-07 | 2019-05-07 | Black cord deflagration simulation method |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN110111860B (en) |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN115215710A (en) * | 2022-08-08 | 2022-10-21 | 陕西师范大学 | Composite burning rate catalyst of carbon nano tube filled with copper acetylacetonate and hexogen mixture |
Citations (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20060011083A1 (en) * | 2004-06-30 | 2006-01-19 | Perry William L | Microwave heating of energetic materials |
| US20100058945A1 (en) * | 2008-09-10 | 2010-03-11 | Raytheon Company | In-situ and ex-situ electrophoresis-based formation of aligned nanostructure triggers for solid explosives |
| US20110204258A1 (en) * | 2009-12-11 | 2011-08-25 | Heller Daniel A | Spectral imaging of photoluminescent materials |
| CN106886615A (en) * | 2015-12-10 | 2017-06-23 | 南京理工大学 | A kind of analogy method of RDX Quito component containing energy compound |
| CN107759427A (en) * | 2017-11-21 | 2018-03-06 | 中国工程物理研究院化工材料研究所 | A kind of microlayered heat conduction PBX composite explosives of alternating 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 |
| CN108721790A (en) * | 2018-05-31 | 2018-11-02 | 中国工程物理研究院化工材料研究所 | A kind of cell bomb of laser initiation explosion |
-
2019
- 2019-05-07 CN CN201910376350.0A patent/CN110111860B/en not_active Expired - Fee Related
Patent Citations (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20060011083A1 (en) * | 2004-06-30 | 2006-01-19 | Perry William L | Microwave heating of energetic materials |
| US20100058945A1 (en) * | 2008-09-10 | 2010-03-11 | Raytheon Company | In-situ and ex-situ electrophoresis-based formation of aligned nanostructure triggers for solid explosives |
| US20110204258A1 (en) * | 2009-12-11 | 2011-08-25 | Heller Daniel A | Spectral imaging of photoluminescent materials |
| CN106886615A (en) * | 2015-12-10 | 2017-06-23 | 南京理工大学 | A kind of analogy method of RDX Quito component containing energy compound |
| CN107759427A (en) * | 2017-11-21 | 2018-03-06 | 中国工程物理研究院化工材料研究所 | A kind of microlayered heat conduction PBX composite explosives of alternating 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 |
| CN108721790A (en) * | 2018-05-31 | 2018-11-02 | 中国工程物理研究院化工材料研究所 | A kind of cell bomb of laser initiation explosion |
Non-Patent Citations (4)
| Title |
|---|
| LEE, JEONG HYEON 等: "Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive MolecularDynamics", 《JOURNAL OF PHYSICAL CHEMISTRY C》 * |
| LI, PING 等: "Theoretical insight into the structure and stability of TNT and RDX in external electric field", 《INDIAN JOURNAL OF PURE & APPLIED PHYSICS》 * |
| SERGEY V. ZYBIN DENG: "ReaxFF Reactive Molecular Dynamics: Coupling Mechanical Impact to Chemical Initiation in Energetic Materials", 《2010 DOD HIGH PERFORMANCE COMPUTING MODERNIZATION PROGRAM USERS GROUP CONFERENCE》 * |
| 晏中华: "微观结构对RDX炸药晶体激光起爆性能的影响", 《万方数据》 * |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN115215710A (en) * | 2022-08-08 | 2022-10-21 | 陕西师范大学 | Composite burning rate catalyst of carbon nano tube filled with copper acetylacetonate and hexogen mixture |
| CN115215710B (en) * | 2022-08-08 | 2023-10-24 | 陕西师范大学 | Composite burning rate catalyst of copper acetylacetonate and black soldier mixture filled with carbon nano tube |
Also Published As
| Publication number | Publication date |
|---|---|
| CN110111860B (en) | 2020-12-29 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Liu et al. | Effect of magnesium on the burning characteristics of boron particles | |
| Kozma et al. | Three-dimensional modeling of type Ia supernovae–The power of late time spectra | |
| Arnett et al. | Explosive nucleosynthesis in stars | |
| Ponomarev | Muon catalysed fusion | |
| Arnett | Explosive nucleosynthesis in stars | |
| Boumehdi et al. | Ignition of methane-and n-butane-containing mixtures at high pressures by pulsed nanosecond discharge | |
| Yang et al. | Reinforced combustion of the ZrH2-HMX-CMDB propellant: The critical role of hydrogen | |
| EP2026357B1 (en) | Controlled nuclear fusion process | |
| Kromer et al. | Simulating the observed diversity of Type Ia supernovae-Introducing a model data base | |
| Young et al. | Uncertainties in supernova yields. I. One-dimensional explosions | |
| Li et al. | Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50 | |
| Liang et al. | Energy release properties of amorphous boron and boron-based propellant primary combustion products | |
| Zheng et al. | The solid phase thermal decomposition and nanocrystal effect of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) via ReaxFF large-scale molecular dynamics simulation | |
| CN110111860A (en) | A kind of hexogen detonation analogy method | |
| Wang et al. | Effects of particle size and morphology of NQ on thermal and combustion properties of triple-base propellants | |
| Zhao et al. | Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation | |
| Li et al. | Numerical investigation on plasma assisted ignition of methane/air mixture excited by the synergistic nanosecond repetitive pulsed and DC discharge | |
| Meng et al. | The thermal decomposition process of composition B by ReaxFF/lg force field | |
| Mehdi et al. | Ignition thresholds and flame propagation of methane-air mixture: Detailed kinetic study coupled with electrical measurements of the nanosecond repetitively pulsed plasma discharges | |
| Zhao et al. | Molecular dynamics insight into the evolution of AlH 3 nanoparticles in the thermal decomposition of insensitive energetic materials | |
| Yuan et al. | Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model | |
| Li et al. | Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects | |
| Schofield et al. | Isotopic ratios for C, N, Si, Al, and Ti in C-rich presolar grains from massive stars | |
| Gudel et al. | The X-ray and radio Sun in time: Coronal evolution of solar-type stars with different ages | |
| Lisakov | Core-collapse supernovae and their progenitors |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant | ||
| CF01 | Termination of patent right due to non-payment of annual fee | ||
| CF01 | Termination of patent right due to non-payment of annual fee |
Granted publication date: 20201229 |