Table S1 the Charge Distribution from COMPASS for the Molecules Shown in Fig.1

Supporting information

Table S1 The charge distribution from COMPASS for the molecules shown in Fig.1

Atom / TNAD / DNP / DINA / RDX / HMX / Atom / TNAD / DNP / DINA / RDX / HMX
C1 / -0.42 / -0.41 / -0.30 / -0.29 / -0.27 / O3 / -0.34 / -0.38 / -0.27 / -0.33 / -0.35
C2 / -0.01 / -0.41 / -0.43 / -0.29 / -0.28 / O4 / -0.37 / -0.38 / -0.28 / -0.36 / -0.36
C3 / -0.41 / -0.41 / -0.33 / -0.29 / -0.28 / O5 / -0.34 / - / -0.37 / -0.33 / -0.35
C4 / -0.41 / -0.40 / -0.43 / - / -0.28 / O6 / -0.35 / - / -0.37 / -0.35 / -0.37
C5 / -0.03 / - / - / - / - / O7 / -0.35 / - / -0.37 / - / -0.35
C6 / -0.42 / - / - / - / - / O8 / -0.5 / - / -0.35 / - / -0.35
N1 / 0.52 / 0.52 / 0.49 / 0.52 / 0.53 / H1 / 0.29 / 0.34 / 0.36 / 0.33 / 0.31
N2 / -0.22 / -0.21 / -0.20 / -0.23 / -0.22 / H2 / 0.31 / 0.31 / 0.31 / 0.38 / 0.38
N3 / 0.54 / 0.52 / 0.58 / 0.52 / 0.53 / H3 / 0.33 / 0.34 / 0.29 / 0.33 / 0.32
N4 / -0.22 / -0.21 / 0.60 / -0.24 / -0.25 / H4 / 0.31 / 0.30 / 0.31 / 0.36 / 0.38
N5 / 0.52 / - / - / 0.52 / 0.53 / H5 / 0.31 / 0.29 / 0.33 / 0.35 / 0.32
N6 / -0.20 / - / - / -0.25 / -0.23 / H6 / 0.34 / 0.34 / 0.34 / 0.39 / 0.37
N7 / 0.52 / - / - / - / 0.53 / H7 / 0.34 / 0.34 / 0.33 / - / 0.32
N8 / -0.27 / - / - / - / -0.17 / H8 / 0.35 / 0.30 / 0.34 / - / 0.38
O1 / -0.34 / -0.38 / -0.30 / -0.33 / -0.35 / H9 / 0.36 / - / - / - / -
O2 / -0.36 / -0.39 / -0.30 / -0.35 / -0.35 / H10 / 0.35 / - / - / - / -

Table S2 Solubility parameter  (J1/2/cm-3/2) calculated for DINA and TNAD and  (J1/2/cm-3/2)

MDb / VKa
Cutoff(Å) / 10.5 / 12.5 / 15.5
TNAD / 24.527 / 22.301 / 20.021 / 21.23
DINA / 25.029 / 22.294 / 20.325 / 21.37
/ 0.502 / 0.007 / 0.304 / 0.14

a VK is obtained using the Hansen approach and the parameters tabulated by van Krevelen and Hoftyzer [21]. aMD is obtained using the MD simulation results.isthe difference between solubility parameter values of TNAD and DINA.