Get 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 unique process 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 device for the prediction of vapour-liquid equilibria. unlike crew contribution tools, which rely on a very huge variety of experimental information, COSMO-RS calculates the thermodynamic info from molecular floor polarity distributions, due to quantum chemical calculations ofthe person compounds within the combination. during this ebook, the writer cleverly combines a bright evaluate of the partially tough theoretical steps with a deeper research in their medical 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 unique point of view to an individual trying to achieve extra perception into the idea and power of the original approach, COSMO-RS.Readers can research some of the examples given utilizing the accompanying demonstration CD of the COSMOtherm application, which additionally comprises the DFT/COSMO records of universal chemical substances and the compounds defined within the booklet. * the single ebook at present on hand on COSMO-RS strategy* offers a unique point of view for the clinical figuring out and for the sensible quantitative therapy of fluid part thermodynamics* comprises illustrative examples and accompanying CD of the COSMOtherm application

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Extra resources for COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

Sample text

Since the electronic polarizability in a first-order approximation can be considered as a constant in organic molecules, corresponding to an optical dielectric c o n s t a n t of ~r = n 2 --- 2, the a m o u n t of vdWs interaction per contact area is about - 4 0 kJ/mol/nm 2 or about - 2 0 k J / m o l / n m 2 per molecular surface area, if we take into account the fact t h a t in each contact t h e r e are two molecular surfaces of the same size. To a second order, t h e r e will be variations, and these are k n o w n to depend mainly on the elements involved in a contact.

This derivative is needed for the calculation of analytic derivatives of the COSMO interaction energy according to Eq. 18). In addition to good analytic gradients, a stable cavity-construction algorithm is required for a good convergence of the geometry optimization algorithm. Artificial fluctuations of the total energy caused by small changes of the geometry must be kept as small as possible, although they can never be completely avoided in a discretized cavity model. The COSMO algorithm presented here works satisfactorily in this regard, achieving geometry Dielectric continuum solvation models and COSMO 37 convergence in about the same number of steps as required for gas-phase geometry optimizations.

Klamt consistent inherent electrostatics, the use of HF-level continuum solvation calculations cannot really be recommended at present. 1). 1 D, without any need for scaling. The differences in electrostatic properties resulting from different gradient-corrected density functionals are generally small. Because DFT is not significantly more demanding than HF calculations, its reliable electrostatics makes it the method of choice for CSM calculations. We have developed efficient DFTCOSMO implementations in the programs DMol [46,47,C2] and TURBOMOLE [48,C4].

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


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