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Methods for Calculating Solvent Enthalpy of Vaporisation Values by a Molecular Modelling Technique — Effect of Charge and Method by B.J Clifton; T Cosgrove; M.R Warne is a Materials Science article available to read on EtoBox.
What is Methods for Calculating Solvent Enthalpy of Vaporisation Values by a Molecular Modelling Technique — Effect of Charge and Method about?
The enthalpy of vaporisation (DH vap ) of the solvents methane, ethane, butane, chloromethane, chloroform, carbon tetrachloride, carbon disulphide, cyclohexane, and ethyl acetate have been calculated by a free space molecular modelling method. This technique is based on evaluating contact energies and co-ordination numbers using two commercial software packages (PolygrafTM and Cerius 2 TM). The total potential energy of the solvent is calculated by the use of the Dreiding II semi-empirical force field where non-bonded van der Waals interactions are modelled using a Lennard-Jone 12-6 potential. A bulk solvent (an isolated solvent shell with a co-ordination number of approximately 12) surrounding a central solvent molecule is created and the total energy is calculated. Re-calculating without the central molecule yields the solvent-solvent interaction energy and hence DH vap . The contact energy is pair-wise and additive and can be compared with literature values for DH vap . Three methods for generating solvent shells and a non-shell method are compared. For one method, the effect of charge generation is studied. The DH vap values calculated, show large discrepancies between the diff
Who reads Methods for Calculating Solvent Enthalpy of Vaporisation Values by a Molecular Modelling Technique — Effect of Charge and Method?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- B.J Clifton; T Cosgrove; M.R Warne
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0927-7757)
- Published
- 2000
- Language
- EN
- Field
- Materials Science (Physical Sciences)