Table 3 Predicted solid-state properties of the seven systems, including binding energies (kcal/mol), crystal structure characters (including packing coefficient, in % and density, in g/m3), chemical composition (oxygen balance, in %), detonation performance (heat of explosion, in kcal/kg, explosion temperature, in K, velocity of detonation, in km/s, and detonation pressure, in GPa).

From: Revealing Solid Properties of High-energy-density Molecular Cocrystals from the Cooperation of Hydrogen Bonding and Molecular Polarizability

 

BTF

BTF/MATNB

BTF/TNA

BTF/TNAZ

BTF/TNB

BTF/TNT

BTF/CL-20

Binding energy

14.21

19.46

17.98

17.36

16.01

16.90

19.77

Packing coefficient

72.02

72.34

73.55

75.10

73.21

73.21

72.39

Density

1.85 (1.9032,1.8533)

1.75 (1.8022)

1.82 (1.8822)

1.84 (1.8322)

1.79 (1.8122)

1.75 (1.8122)

1.85 (1.9225)

Oxygen balance

−38.08

−55.03

−46.64

−28.81

−46.43

−55.08

−20.86

Heat of explosion

1474 (141033)

1325

1322

1492

1412

1389

1430

Explosion temperature

5268 (3700-557034,35,36)(3700-557034,35,36)5268 (3700-557034,35,36)(3700-557034,35,36)

4131

4336

4888

4638

4335

4844

Detonation pressure

29.78 (35.133, 3637)

25.04

27.34

32.35

26.94

25.21

33.31

Velocity of detonation

8.05 (8.4933,37)

7.51

7.76

8.40

7.73

7.53

8.51

  1. The properties of the pristine BTF crystal from experiments and other calculations are tabulated for comparison (in brackets).The properties of the pristine BTF crystal from experiments and other calculations are tabulated for comparison (in brackets).
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