Molecular dynamics simulation of microstructure of heated cigarette aerosol clusters
To analyze the formation mechanism of heated tobacco products aerosols,the aggregation of aerosol clusters of three brands and the interactions between molecules such as water,propylene glycol,glycerol,and nicotine during cluster formation were studied using molecular dynamics simulations.The results show that,(1)As the vapor phase density increases,the rate of aggregation process accelerates,resulting in larger clusters.(2)The core of the clusters is mainly water molecules,with propylene glycol and glycerol acting as bridging grafts,and nicotine enveloping the outermost layer of the clusters.(3)The molecules in the clusters are mainly connected by hydrogen bonds,and the hydrogen bond interaction between nicotine and water molecules is in a dynamic stable state.
heated cigaretteaerosolclustersmolecular dynamics simulationhydrogen bond
万方数据
维普
