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• W224565612 abstract "This chapter describes the derivation of size parameters for the SAFT-VRequation of state from quantum mechanical calculations. The chain length parameter, m , and the segment diameter, σ , for SAFT-VR are derived by mapping molecular dimensions calculated via the Restricted Hartree-Fock (HF) formalism onto a spherocylinder. The dimensions used are the molecular volume, calculated by integrating the electronic density, and the smallest and largest dimensions of a box containing the molecule. The molecular volume and the molecular aspect ratio as obtained from the HF calculation are then used to determine the SAFT parametes m and σ. Once m and σ have been computed, the remaining SAFT-VR parameters are estimated using experimental VLB data. The proposed approach is useful in several ways. Firstly, it allows a physical value for the chain length parameter m to be established. Secondly, the proposed approach leads to a reduction in the number of parameters which must be estimated by numerical optimisation, and therefore an increase in the statistical significance of those parameter values, especially when experimental data are scarce. Finally, by combining the proposed method with ab initio techniques to derive the other SAFT parameters, this work provides a stepping stone towards data-free methods to model the phase behaviour of new compounds." @default.
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• W224565612 date "2006-01-01" @default.
• W224565612 modified "2023-10-01" @default.
• W224565612 title "The derivation of size parameters for the SAFT–VR equation of state from quantum mechanical calculations" @default.
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• W224565612 doi "https://doi.org/10.1016/s1570-7946(06)80009-x" @default.
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