TY  - JOUR
A1  - Gun'ko, VM
A1  - Nasiri, R
A1  - Sazhin, SS
JF  - Journal of Chemical Physics
UR  - http://dx.doi.org/ 10.1063/1.4905496
SN  - 1089-7690
N2  - The evaporation/condensation coefficient (?) and the evaporation rate (?) for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical density functional theory calculations of several ensembles of conformers of n-dodecane molecules in the gas phase (hybrid functional ?B97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method: SMD/?B97X-D). It is shown that ? depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy of solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of ? for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/Tc < 0.8) or slightly larger (at T/Tc > 0.8) than the values of ? calculated by the molecular dynamics force fields (MD FF) methods. This endorses the reliability of the previously developed classical approach to estimation of ? by the MD FF methods, except at temperatures close to the critical temperature.
ID  - discovery1545201
IS  - 3
N1  - This is the published version of record. For information on re-use, please refer to the publisher?s terms and conditions.
AV  - public
VL  - 142
Y1  - 2015/01/21/
TI  - Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes.
ER  -