Read e-book online COSMO-RS: From Quantum Chemistry to Fluid Phase PDF

By Andreas Klamt

ISBN-10: 0080455530

ISBN-13: 9780080455532

ISBN-10: 0444519947

ISBN-13: 9780444519948

The COSMO-RS strategy is a singular approach for predicting the thermodynamic houses of natural and combined fluids that are very important in lots of parts, starting from chemical engineering to drug design.COSMO-RS, From Quantum Chemistry to Fluid PhaseThermodynamics and Drug layout is ready this novel expertise, which has lately confirmed to be the main trustworthy and effective software for the prediction of vapour-liquid equilibria. not like workforce contribution tools, which rely on an incredibly huge variety of experimental facts, COSMO-RS calculates the thermodynamic info from molecular floor polarity distributions, because of quantum chemical calculations ofthe person compounds within the combination. during this booklet, the writer cleverly combines a vibrant evaluate of the partially tough theoretical steps with a deeper research in their clinical backgroundand justification.Aimed at theoretical chemists, computational chemists, actual chemists, chemical engineers, thermodynamicists in addition to students,academic and business specialists, COSMO-RS, From Quantum Chemistry to Fluid part Thermodynamics and Drug layout presents a singular standpoint to a person trying to achieve extra perception into the speculation and capability of the original procedure, COSMO-RS.Readers can research the various examples given utilizing the accompanying demonstration CD of the COSMOtherm software, which additionally includes the DFT/COSMO documents of universal chemical substances and the compounds defined within the ebook. * the one ebook presently on hand on COSMO-RS process* presents a singular point of view for the medical knowing and for the sensible quantitative remedy of fluid section thermodynamics* comprises illustrative examples and accompanying CD of the COSMOtherm application

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Additional info for COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

Sample text

Both ri and qi are based on van der Waals cavities and normalized in a consistent way. r and q values have been tabulated for many molecules [81]. The UNIFAC group contribution method can also be used to estimate the molecular r and q parameters on the basis of a summation of group increments [82,83]. Obviously, if we have full 3D models of the molecules available from QM/COSMO calculations, we can also use volumes and surfaces derived directly from these. One should be prepared to find some differences in the empirical scales of UNIQUAC and UNIFAC, because the latter has some of these parameters adjusted in order to achieve better agreement with liquid thermodynamics data.

In this way, we do not have to 52 A. Klamt consider vdWs interactions explicitly beyond the continuum representation, although they are qualitatively and quantitatively a very important part of the interactions in the liquid phase. Corrections beyond this picture are discussed in chapter 7. With no further approximations we can now consider an ensemble of molecules, which represents the components of the mixture under consideration as swimming around individually in the infinitely extended virtual conductor.

I myself considered this approximation as very crude, but wanted to know where it leads to. When I discussed this idea with computational chemistry colleagues, I experienced strong resistance because molecular 3D geometry is usually considered as most important for all kinds of property calculations in computational chemistry. People could not believe that the approximation could make any sense, and, later, one reviewer of the first COSMO-RS paper called the idea 59 60 A. Klamt weird and crazy.

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COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design by Andreas Klamt


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