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CL20-TNT ReaxFF/lg
1)
2)
1)
1) ( , , 100081 )
2) ( , 100086 )
( 2013525; 2013719 )
ReaxFF/lg ReaxFF ,
, ().
ReaxFF/lg CL20-TNT ,
, Ea (185.052
kJ/mol). CL20-TNT CL20 TNT , , TNT
, . NO2 , NO,
CO2 , N2 , H2 O, HON, HNO3 . NO2 CNO2 NNO2 , ,
, NO2 NO2 N N . CO,
N2 O, N2 O5 , CHO. N2 O , .
: , , ReaxFF/lg ,
PACS: 82.30.Lp, 03.50.Kk, 71.15.Pd
DOI: 10.7498/aps.62.208202
CL20 ,
. (TNT, 1(b))
20 90
, .
HMX,
. ( HNIW,
CL20)
,
. CL20 10.95%,
(HMX),
HMX 10%15%,
[1] .
CL20( 1(a))
. CL20
CL20(a) TNT(b)
HMX, ,
CL20 ,
. E-mail: heyuanhang@bit.edu.cn
c 2013 Chinese Physical Society
http://wulixb.iphy.ac.cn
208202-1
.
. 1 CL20-TNT CL20 TNT
.
1 CL20-TNT TNT CL20 [4]
CL20-TNT
1.92/1.908
133.8
8600
35
TNT
1.63
80.9
6900
21
CL20
2.04
210
9500
43
,
,
,
[5,6] ,
.
,
, CL20 TNT
[713] . Lee Jaw[7]
CL20 ,
. Olexandr [8] ab
initio cl20
. : ,
NNO2 , HONO
, CL20
, NO2 ,
NO, N2 O N2 . TNT ,
(< 800900 C),
CH3 , (> 900 C),
CNO2 [9] ,
NO2 ,
NO [10,11] . Cohen [12]
TNT ,
: CNO2
NO2 ; , CH
DNAn H2 O; ,
(CNO2 CONO),
ONO , NO .
, ReaxFF/lg
,
, [13] ReaxFF/lg
, HMX
.
, ReaxFF/lg NPT ()
HMX
,
[14] .
,
.
[15,16] ,
.
,
.
,
,
,
. , ReaxFF
,
.
LAMMPS (large-scale atomic/molecular massively
parallel simulator) ReaxFF
[17] CL20-TNT ,
.
2 ReaxFF/lg
,
. ReaxFF
,
. ReaxFF
, .
ReaxFF ,
Esystem = Ebond + Elp + Eover + Eunder + Eval + Epen
+ Etors + Econj + EH-bond + EvdW
+ ECoulmb ,
, Ebond , Eval , Etors
; EvdW , ECoulmb ,
EH-bond , .
ReaxFF/lg[18] ReaxFF [19]
,
208202-2
,
. ReaxFF/lg
EReaxFFlg = EReax + Elg , EReax ReaxFF
, Elg
, lg
.
:
N
clg,i j
Elg = 6
,
6
i j,i< j ri j + dR e j j
(1)
, ri j i j , R e j j i
j vdW , Clg,i j ,
d . , ReaxFF/lg
.
Liu [18] ReaxFF/lg ReaxFF
,
CL20-TNT 1 : 1
X- [2] .
,
CL20-TNT 1 : 1 48
(24 CL20 , 24 TNT ), 1368
. CL20-TNT
, (cook-off). 2
CL20-TNT 1 : 1 CL20 TNT
.
CL20-TNT ,
,
(NPT) 5 ps
, (300 K) 0
, Berendsen thermostat Berendsen barosat ,
5 ps (NPT-MD) ,
g/cm3 .
1.838
ReaxFF/lg
ReaxFF
, ReaxFF
NPT , ReaxFF/lg
, 5 ps 1.513
g/cm3 ,
g/cm3 .
1.910
ReaxFF/lg
,
CJ . MD
,
Berendsen thermostat ,
( T0 )
, .
,
,
50 fs.
,
0.1 fs , 50 ps.
ReaxFF
(connect table) .
, ,
ReaxFF/lg
. , (NVE),
0.3 ,
0.3 , ,
. ReaxFF/lg
.
208202-3
4.1
3(a)
, ,
, .
,
, ,
,
[20] :
U(t; T, ) = U0 (T, ) + U(T, )
exp[(t tEI )/ (T, )],
, U0 , U
, tEI
, . 2
( = 1.910 g/cm3 ) (T = 2000, 2500,
3000 K) , (
3(a)) CL20-TNT
. 2 , ,
tEI
.
3 (a)
(b)
T /K
/gcm3
tTI
U0
2000
1.910
24.6784
152142
7513.91
55.8117
2500
1.910
19.0194
159077
14000.00
44.2394
3000
1.910
1.0634
153511
17000.20
15.4964
Arrhenius
CL20-TNT :
k = 1/ = A exp[Ea /RT ],
, k , , Ea
, A , T , R .
:
ln( ) = (Ea /RT ) ln(A).
2
ln( )-1/T ,
1.910 g/cm3 CL20-TNT Ea
185.052 kJ/mol.
,
120 200 kJ/mol [14] .
4.2
4 (2000, 2500, 3000
K) CL20-TNT 1 : 1 CL20 TNT
(a) (NO, H2 O,
N2 , HONO, OH, HON, CO2 HNO3 )
(NO2 ) (b).
, CL20 TNT
, 2000 K , TNT 40 ps
, , TNT
, 3000 K ,
24 TNT 7 ps , 2000 K
33 ps. CL20
, ,
CL20 3 ps .
NO2 NO2 , NO2
CL20 NNO2 TNT CNO2
. NO2
,
NO2 ,
NO2
N2 . , N2
CO2 , ,
208202-4
, , , N2
CO2 . H2 O
(20002500 K), ,
3000 K , H2 O .
, (NO, HONO, OH, HON, HNO3 )
.
5 NO2 CH3
208202-5
TNT
( 4(b)) , NO2
. CNO2 TNT
, . 2000 3000 K
, .
TNT NO2
208202-6
4.3
NO2 NO ( 6)
, ,
. NO2
NO ,
.
, NO2 NO
NO2 ONO NO + oxygen radical NO2
() NO .
CO2 , ,
, (T = 2000 K),
35 ps CO2 .
, CO2 , T = 3000 K ,
5 ps CO2 ,
4.4
7 (N2 O5 , CHO)
. N2 O ,
. 6 7
CL20-TNT ,
CJ , ,
CL20-TNT
.
[2228] ,
.
,
.
208202-7
NO2 NO2 ,
5
ReaxFF/lg
CL20-TNT ,
.
208202-8
Li Qi-Kai2)
He Yuan-Hang1)
1) ( State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China )
2) ( School of Materials Science and Engineering, Tsinghua University, Beijing 100086, China )
( Received 25 May 2013; revised manuscript received 19 July 2013 )
Abstract
ReaxFF/lg reactive force field is the extention of ReaxFF by adding a van der Waals attraction term. It can be used to well describe
density and structure of crystal, moreover, the macroscopic property of detonation is significantly influenced by the density of energetic
material. We report on the initial thermal decomposition of condensed phase CL20-TNT cocrystal under high temperature here. The
time evolution curve of the potential energy can be described reasonably well by a single exponential function from which we obtain
the initial equilibration and induction time, overall characteristic time of pyrolysis. Afterward, we also obtain the activation energy
Ea (185.052 kJ/mol) from these simulations. All the CL20 molecules are completed before TNT decomposition in our simulations.
And as the temperature rises, the TNT decomposition rate is significantly accelerated. The higher the temperature at which complete
decomposition occurs, the closer to each other the times needed for CL20 and TNT to be completely decomposed will be. Product
identification analysis with the limited time steps shows that the main products are NO2 , NO, CO2 , N2 , H2 O, HON, HNO3 . CNO2
and NNO2 bond homolysis jointly contribute to the results of the NO2 . The NO2 yield rapid increases to the peak and then decreases
subsequently. This process is accompanied with NO2 participating in other reactions so that the N atom of NO2 enters into the other Ncontaining molecule. Secondary products are mainly CO, N2 O, N2 O5 , CHO. N2 O has a strong oxidation ability, so that the distribution
has a dramatic fluctuation characteristics.
DOI: 10.7498/aps.62.208202
208202-9