화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.255, No.2, 200-206, 2007
Intermolecular potential model parameters for cyclic ethers and chloroalkanes in the SAFT-VR approach
The SAFT approach for attractive potentials of variable range (SAFT-VR) has been used to model four cyclic ethers: 1,3-dioxolane, 1,4dioxane, tetrahydrofuran and tetrahydropyran, and six chloroalkanes: 1-chloropropane, 2-chloropropane, 1-chlorobutane, 2-chlorobutane, 1-chloro, 2-methylpropane and 2-chloro-2-methylpropane. The molecules are represented as chains of in tangentially bonded spherical segments interacting via, square-well potentials of variable attractive range. The square-well segments are characterised by a hard-core diameter sigma, a well depth epsilon and a range.. For each compound, the optimised values of the intermolecular model parameters m, sigma, epsilon and lambda are obtained by comparison to experimental vapour pressure and saturated liquid density data. Although all the compounds examined are highly polar, we find that the SAFr-VR approach is capable of providing a good description of the phase behaviour without the need to take into account polar interactions explicitly. The largest errors found are of the order of 2%, both for the pressure and for the density. In future work the models presented here will be used to treat mixture phase behaviour. (c) 2007 Elsevier B.V. All rights reserved.