SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 131, Issue 20, 2009, Pages

Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)

(3) Boyd, Sylke a Murray, Jane S b,c Politzer, Peter b,c

a UNIVERSITY OF MINNESOTA (United States)

b UNIVERSITY OF NEW ORLEANS (United States)

c CLEVELAND STATE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL CHANGE; DEFECT-FREE; DETONATION INITIATION; EMPIRICAL FORCE; ENERGETIC MATERIAL; FLEXIBLE MOLECULES; GROUND STATE PROPERTIES; LOCAL BINDING ENERGY; MOLECULAR DIFFUSION COEFFICIENT; SINGLE VACANCIES; THERMAL BEHAVIORS; UNIT CELLS; VOID DEFECTS; VOID FORMATION; VOID SIZE;

BINDING SITES; CRYSTALLINE MATERIALS; DEFECTS; HEXANE; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR ENERGY; POTENTIAL ENERGY;

BINDING ENERGY;

EID: 71549126254 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3265986 Document Type: Article

Times cited : (31)

References (36)

1
- 71549119703
- http://hq.nato.int/related/nimic.

2
- 71549127020
- 6th Sym (Internat.) Deton., Report No. ACR 221, Office of Naval Research, 321
- M. J. Kamlet, 6th Symp. (Internat.) Deton., Report No. ACR 221, Office of Naval Research, 321 (1976).
- (1976)
- Kamlet, M.J.¹

3
- 0018454474
- 0721-3115. 10.1002/pre19790040204
- M. J. Kamlet and H. G. Adolph, Propellants, Explos., Pyrotch. 0721-3115 4, 30 (1979). 10.1002/prep.19790040204
- (1979) Propellants, Explos., Pyrotch. , vol.4 , pp. 30
- Kamlet, M.J.¹ Adolph, H.G.²

4
- 71549139020
- edited by J. F. Liebman and A. Greenberg (VCH, New York), Cha.
- S. Iyer and N. Slagg, in Structure and Reactivity, edited by, J. F. Liebman, and, A. Greenberg, (VCH, New York, 1988), Chap..
- (1988) Structure and Reactivity
- Iyer, S.¹ Slagg, N.²

5
- 0000455949
- 10.1021/cr00024a005 0009-2665
- T. B. Brill and K. James, Chem. Rev. 93, 2667 (1993). 10.1021/cr00024a005 0009-2665
- (1993) Chem. Rev. , vol.93 , pp. 2667
- Brill, T.B.¹ James, K.²

6
- 33644924547
- edited by P. Politzer and J. S. Murray (Elsevier, Amsterdam), Cha.
- P. Politzer and J. S. Murray, in Energetic Materials, Part 2. Detonation, Combustion, edited by, P. Politzer, and, J. S. Murray, (Elsevier, Amsterdam, 2003), Chap..
- (2003) Energetic Materials, Part 2. Detonation, Combustion
- Politzer, P.¹ Murray, J.S.²

7
- 33644924547
- edited by P. Politzer and J. S. Murray (Elsevier, Amsterdam), Cha.
- D. D. Dlott, in Energetic Materials, Part 2. Detonation, Combustion, edited by, P. Politzer, and, J. S. Murray, (Elsevier, Amsterdam, 2003), Chap..
- (2003) Energetic Materials, Part 2. Detonation, Combustion
- Dlott, D.D.¹

8
- 71549167504
- S. A. Schackelford, Central Europ. J. Energ. Mater. 5, 75 (2008).
- (2008) Central Europ. J. Energ. Mater. , vol.5 , pp. 75
- Schackelford, S.A.¹

9
- 0004275947
- Butterworths, London
- F. P. Bowden and A. D. Yoffe, Fast Reactions in Solids (Butterworths, London, 1958).
- (1958) Fast Reactions in Solids
- Bowden, F.P.¹ Yoffe, A.D.²

10
- 0001653662
- 1070-6631. 10.1063/1.1706354
- A. W. Campbell, W. C. Davis, J. B. Ramsay, and J. R. Travis, Phys. Fluids 1070-6631 4, 511 (1961). 10.1063/1.1706354
- (1961) Phys. Fluids , vol.4 , pp. 511
- Campbell, A.W.¹ Davis, W.C.² Ramsay, J.B.³ Travis, J.R.⁴

11
- 36549095790
- 0021-8979. 10.1063/1.346664
- R. W. Armstrong, C. S. Coffey, V. F. DeVost, and W. L. Elban, J. Appl. Phys. 0021-8979 68, 979 (1990). 10.1063/1.346664
- (1990) J. Appl. Phys. , vol.68 , pp. 979
- Armstrong, R.W.¹ Coffey, C.S.² Devost, V.F.³ Elban, W.L.⁴

12
- 0000163713
- 0022-3654. 10.1021/j100094a001
- D. H. Tsai and R. W. Armstrong, J. Phys. Chem. 0022-3654 98, 10997 (1994). 10.1021/j100094a001
- (1994) J. Phys. Chem. , vol.98 , pp. 10997
- Tsai, D.H.¹ Armstrong, R.W.²

13
- 0000790110
- 0163-1829. 10.1103/PhysRevB.49.14859
- J. W. Mintmire, D. H. Robertson, and C. T. White, Phys. Rev. B 0163-1829 49, 14859 (1994). 10.1103/PhysRevB.49.14859
- (1994) Phys. Rev. B , vol.49 , pp. 14859
- Mintmire, J.W.¹ Robertson, D.H.² White, C.T.³

14
- 0029754217
- 0272-9172
- J. Sharma, C. S. Coffey, A. L. Ramaswamy, and R. W. Armstrong, Mater. Res. Soc. Symp. Proc. 0272-9172 418, 257 (1996).
- (1996) Mater. Res. Soc. Symp. Proc. , vol.418 , pp. 257
- Sharma, J.¹ Coffey, C.S.² Ramaswamy, A.L.³ Armstrong, R.W.⁴

15
- 0030568455
- 0022-3654. 10.1021/jp953123s
- C. M. Tarver, S. K. Chidester, and A. L. Nichols III, J. Phys. Chem. 0022-3654 100, 5794 (1996). 10.1021/jp953123s
- (1996) J. Phys. Chem. , vol.100 , pp. 5794
- Tarver, C.M.¹ Chidester, S.K.² Iii, N.L.A.³

16
- 0037339702
- 0947-8396. 10.1007/s00339-002-1821-x
- M. M. Kuklja, Appl. Phys. A: Mater. Sci. Process. 0947-8396 76, 359 (2003). 10.1007/s00339-002-1821-x
- (2003) Appl. Phys. A: Mater. Sci. Process , vol.76 , pp. 359
- Kuklja, M.M.¹

17
- 0345581754
- 1040-0400. 10.1023/A:1015748330357
- P. Politzer and S. Boyd, Struct. Chem. 1040-0400 13, 105 (2002). 10.1023/A:1015748330357
- (2002) Struct. Chem. , vol.13 , pp. 105
- Politzer, P.¹ Boyd, S.²

18
- 0005687076
- 0022-3654. 10.1021/j100111a031
- A. Tokmakoff, M. D. Fayer, and D. D. Dlott, J. Phys. Chem. 0022-3654 97, 1901 (1993). 10.1021/j100111a031
- (1993) J. Phys. Chem. , vol.97 , pp. 1901
- Tokmakoff, A.¹ Fayer, M.D.² Dlott, D.D.³

19
- 0004951578
- 0022-3654. 10.1021/j100083a004
- S. Chen, W. A. Tolbert, and D. D. Dlott, J. Phys. Chem. 0022-3654 98, 7759 (1994). 10.1021/j100083a004
- (1994) J. Phys. Chem. , vol.98 , pp. 7759
- Chen, S.¹ Tolbert, W.A.² Dlott, D.D.³

20
- 0028515355
- 0022-3654. 10.1021/j100090a012
- L. E. Fried and A. J. Ruggiero, J. Phys. Chem. 0022-3654 98, 9786 (1994). 10.1021/j100090a012
- (1994) J. Phys. Chem. , vol.98 , pp. 9786
- Fried, L.E.¹ Ruggiero, A.J.²

21
- 0000092677
- 1089-5647. 10.1021/jp961771l
- K. L. McNesby and C. S. Coffey, J. Phys. Chem. B 1089-5647 101, 3097 (1997). 10.1021/jp961771l
- (1997) J. Phys. Chem. B , vol.101 , pp. 3097
- McNesby, K.L.¹ Coffey, C.S.²

22
- 0036585359
- S. Ye, K. Tonokura, and M. Koshi, J. Japan Explos. Soc. 63, 104 (2002).
- (2002) J. Japan Explos. Soc. , vol.63 , pp. 104
- Ye, S.¹ Tonokura, K.² Koshi, M.³

23
- 0035950786
- Thermal decomposition of solid cyclotrimethylene trinitramine
- DOI 10.1021/jp011563f
- M. M. Kuklja, J. Phys. Chem. B 1089-5647 105, 10159 (2001). 10.1021/jp011563f (Pubitemid 35338565)
- (2001) Journal of Physical Chemistry B , vol.105 , Issue.42 , pp. 10159-10162
- Kuklja, M.M.¹

24
- 34447581336
- 0021-9606. 10.1063/1.2176621
- S. Boyd, M. Gravelle, and P. Politzer, J. Chem. Phys. 0021-9606 124, 104508 (2006). 10.1063/1.2176621
- (2006) J. Chem. Phys. , vol.124 , pp. 104508
- Boyd, S.¹ Gravelle, M.² Politzer, P.³

25
- 53449092320
- 0021-9606. 10.1063/1.2987368
- S. G. Boyd and K. J. Boyd, J. Chem. Phys. 0021-9606 129, 134502 (2008). 10.1063/1.2987368
- (2008) J. Chem. Phys. , vol.129 , pp. 134502
- Boyd, S.G.¹ Boyd, K.J.²

26
- 0041684239
- 0009-2665. 10.1021/cr00088a008
- A. D. Buckingham, P. W. Fowler, and J. M. Hutton, Chem. Rev. (Washington, D.C.) 0009-2665 88, 963 (1988). 10.1021/cr00088a008
- (1988) Chem. Rev. (Washington, D.C.) , vol.88 , pp. 963
- Buckingham, A.D.¹ Fowler, P.W.² Hutton, J.M.³

27
- 33750587438
- 0021-9606. 10.1063/1.448118
- H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 0021-9606 81, 3684 (1984). 10.1063/1.448118
- (1984) J. Chem. Phys. , vol.81 , pp. 3684
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Dinola, A.⁴ Haak, J.R.⁵

28
- 0000214837
- 10.1107/S0567740872007046 0567-7408
- C. S. Choi and E. Prince, Acta Crystallogr. Sect. B: Struct. Crystallogr. Cryst. Chem. 28, 2857 (1972). 10.1107/S0567740872007046 0567-7408
- (1972) Acta Crystallogr. Sect. B: Struct. Crystallogr. Cryst. Chem. , vol.28 , pp. 2857
- Choi, C.S.¹ Prince, E.²

29
- 0001501596
- 0022-3654. 10.1021/j150647a005
- R. J. Karpowicz and T. B. Brill, J. Phys. Chem. 0022-3654 88, 348 (1984). 10.1021/j150647a005
- (1984) J. Phys. Chem. , vol.88 , pp. 348
- Karpowicz, R.J.¹ Brill, T.B.²

30
- 0031274946
- 1089-5639. 10.1021/jp972062q
- B. M. Rice and C. F. Chabalowski, J. Phys. Chem. A 1089-5639 101, 8720 (1997). 10.1021/jp972062q
- (1997) J. Phys. Chem. A , vol.101 , pp. 8720
- Rice, B.M.¹ Chabalowski, C.F.²

31
- 0037206716
- Reinvestigation of the gas-phase structure of RDX using density functional theory predictions of electron-scattering intensities
- DOI 10.1021/jp021450b
- T. Vladimiroff and B. M. Rice, J. Phys. Chem. A 1089-5639 106, 10437 (2002). 10.1021/jp021450b (Pubitemid 35313823)
- (2002) Journal of Physical Chemistry A , vol.106 , Issue.43 , pp. 10437-10443
- Vladimiroff, T.¹ Rice, B.M.²

32
- 0033897784
- Ab initio simulation of defects in energetic materials. Part I. molecular vacancy structure in RDX crystal
- DOI 10.1016/S0022-3697(99)00229-2
- M. M. Kuklja and B. B. Kunz, J. Phys. Chem. Solids 0022-3697 61, 35 (2000). 10.1016/S0022-3697(99)00229-2 (Pubitemid 30529259)
- (2000) Journal of Physics and Chemistry of Solids , vol.61 , Issue.1 , pp. 35-44
- Kuklja, M.M.¹ Kunz, A.B.²

33
- 0003437464
- edited by T. R. Gibbs and A. Popolato (University of California Press, Berkeley)
- LASL Explosive Property Data, edited by, T. R. Gibbs, and, A. Popolato, (University of California Press, Berkeley, 1980).
- (1980) LASL Explosive Property Data

34
- 33644509240
- Improved prediction of heats of formation of energetic materials using quantum mechanical calculations
- DOI 10.1021/jp0536192
- E. F. C. Byrd and B. M. Rice, J. Phys. Chem. A 1089-5639 110, 1005 (2006). 10.1021/jp0536192 (Pubitemid 43301080)
- (2006) Journal of Physical Chemistry A , vol.110 , Issue.3 , pp. 1005-1013
- Byrd, E.F.C.¹ Rice, B.M.²

35
- 0001433575
- 1089-5647. 10.1021/jp990326y
- M. M. Kuklja and A. B. Kunz, J. Phys. Chem. B 1089-5647 103, 8427 (1999). 10.1021/jp990326y
- (1999) J. Phys. Chem. B , vol.103 , pp. 8427
- Kuklja, M.M.¹ Kunz, A.B.²

36
- 0000909296
- 0021-9606. 10.1063/1.480922
- M. M. Kuklja, E. V. Stefanovich, and A. B. Kunz, J. Chem. Phys. 0021-9606 112, 3417 (2000). 10.1063/1.480922
- (2000) J. Chem. Phys. , vol.112 , pp. 3417
- Kuklja, M.M.¹ Stefanovich, E.V.² Kunz, A.B.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.