Bent L. Larsen

Bio: Bent L. Larsen is an academic researcher. The author has contributed to research in topics: Mixing (physics) & PSRK. The author has an hindex of 1, co-authored 1 publications receiving 792 citations.

Fast solvent screening via quantum chemistry: COSMO‐RS approach

Abstract: COSMO-RS, a general and fast methodology for the a priori prediction of thermophysical data of liquids is presented. It is based on cheap unimolecular quantum chemical calculations, which, combined with exact statistical thermodynamics, provide the information necessary for the evaluation of molecular interactions in liquids. COSMO-RS is an alternative to structure interpolating group contribution methods. The method is independent of experimental data and generally applicable. A methodological comparison with group contribution methods is given. The applicability of the COSMO-RS method to the goal of solvent screening is demonstrated at various examples of vapor–liquid-, liquid–liquid-, solid–liquid-equilibria and vapor-pressure predictions.

Equations of state for the calculation of fluid-phase equilibria

Abstract: Progress in developing equations of state for the calculation of fluid-phase equilibria is reviewed. There are many alternative equations of state capable of calculating the phase equilibria of a diverse range of fluids. A wide range of equations of state from cubic equations for simple molecules to theoretically-based equations for molecular chains is considered. An overview is also given of work on mixing rules that are used to apply equations of state to mixtures. Historically, the development of equations of state has been largely empirical. However, equations of state are being formulated increasingly with the benefit of greater theoretical insights. It is now quite common to use molecular simulation data to test the theoretical basis of equations of state. Many of these theoretically-based equations are capable of providing reliable calculations, particularly for large molecules.