Adsorption and Diffusion Properties of Tobacco Composition and Additive: A Multiscale Theoretical Study

Unveiling the influence effects of H 2 O and others (propylene glycol, glycerol and nicotine) on adsorption and diffusion in tobacco is of great importance in cigarette industry while being a challenge issue under three different factors (temperature, concentration and aperture size). Herein, via first-principles density functional theory ( DFT ) simulations, it is found that H 2 O tends to be adsorbed on O-top sites rather than H-top sites due to the stronger H-bond attraction, on which existed H 2 O is also easy to desorb because of the weak physical adsorption. Moreover, via molecular dynamics ( MC ) calculations, under 300 K − 500 K range, the diffusion of H 2 O and other components increases as increasing temperature due to the intensified thermal exercise. Regarding effect of concentration (4% − 14%), with upgrading the concentration, the diffusion property elevates and then decreases for H 2 O and others, which may be related to the stability of the system caused by H-bonds and the free accommodation space of cellulose structure. Focused on influence of aperture size, as the pore size increases, the diffusion of H 2 O and others increases significantly due to the expansion of the free space and the diffusivity of H 2 O is higher than that of others on account of smaller structural form.