메뉴 건너뛰기




Volumn 14, Issue 11, 2014, Pages 6101-6114

Crystal packing of impact-sensitive high-energy explosives

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COST ENGINEERING; CRYSTAL ATOMIC STRUCTURE; DETONATION; HYDROGEN BONDS; MOLECULES;

EID: 84908703487     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg501267f     Document Type: Article
Times cited : (164)

References (69)
  • 4
    • 34250751073 scopus 로고
    • Science Press: Beijing, and its revision, Science City, Mianyang, Sichuan, in Chinese
    • Dong, H.; Zhou, F. High Energetic Explosives and Relatives; Science Press: Beijing, 1994; and its revision, Science City, Mianyang, Sichuan, 2005 (in Chinese).
    • (1994) High Energetic Explosives and Relatives
    • Dong, H.1    Zhou, F.2
  • 12
  • 35
    • 0004026346 scopus 로고
    • 3-Nitro-1,2,4-Triazole-5-One, A Less Sensitive Explosive
    • United States Patent
    • Lee, K. Y.; Coburn, M. D. 3-Nitro-1,2,4-Triazole-5-One, A Less Sensitive Explosive, United States Patent, 1988, Patent Number: 4733610.
    • (1988)
    • Lee, K.Y.1    Coburn, M.D.2
  • 44
    • 84908677102 scopus 로고    scopus 로고
    • note
    • 3 package.
  • 45
    • 84908677101 scopus 로고    scopus 로고
    • note
    • The weakest bond was confirmed using natural bond order (NBO) analyses.
  • 46
    • 84908677100 scopus 로고    scopus 로고
    • note
    • The ESPs were calculated at the level of M06-2X/6-311+G (d,p).
  • 48
    • 84908677099 scopus 로고    scopus 로고
    • note
    • The molecular isosurfaces are of electron density (ρ) of 0.001 au.
  • 61
    • 84908677098 scopus 로고    scopus 로고
    • note
    • In PC calculations, the vdW radii of C, H, N, and O were assigned 1.70, 1.20, 1.55, and 1.52 A˚ as usual to calculate molecular volumes.
  • 67
    • 84908677097 scopus 로고    scopus 로고
    • note
    • norm of -0.2 to 1.2 A˚.
  • 69
    • 84908677096 scopus 로고    scopus 로고
    • note
    • For the sliding barrier calculations, a molecular force field based on the first principle, COMPASS, was employed. In the modeling, as shown in Figure 13, all molecules were kept rigid, and only a TATB or a HNB molecule slides above the layers with a constant distance.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.