Table 1 The van der Waals energy (E\(_{vdW}\)), Coulombic (E\(_{Coul}\)) interaction energies between BBL and H\(_{2}\)S/NH\(_{3}\) per gas molecules (H\(_{2}\)S and NH\(_{3}\)) and the corrresponding Diffusion Coefficient (D) on BBL polymer, obtained from MD simulations

From: Exploring an n-type conducting polymer (BBL) as a potential gas sensing material for NH3 and H2S detection

Gas

E\(_{vdW}\) (eV)

E\(_{Coul}\)(eV)

D (cm\(^{2}\)/s)

H\(_{2}\)S

– 0.21

– 2.7 \(\times\) 10\(^{-3}\)

2.8 \(\times\) 10\(^{-7}\)

NH\(_{3}\)

– 0.25

– 5.07 \(\times\) 10\(^{-3}\)

0.96 \(\times\) 10\(^{-7}\)

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