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

Show description

Read Online or Download COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design PDF

Similar physical & theoretical books

C. G. Granqvist's Handbook of Inorganic Electrochromic Materials PDF

Electrochromic fabrics may be able to swap their optical homes in a chronic and reversible method lower than the motion of a voltage pulse. This e-book explores electrochromism one of the steel oxides, with unique discussions of fabrics practise (primarily via skinny movie technology), fabrics characterization by means of (electro)chemical and actual thoughts, optical houses, electrochromic machine layout, and equipment functionality.

Get Nonlinear and Mixed-Integer Optimization: Fundamentals and PDF

I bought this merchandise in 18 september and beforehand I didn`t obtain it but, after one month. It was once foreseen the publication arrived 10 october.

Get Mixture and Chemical Combination: And Related Essays PDF

A lot of Duhem's paintings as a certified scientist was once heavily regarding the newly rising self-discipline of actual chemistry. The publication and linked papers translated the following revolve round his concomitant philosophical and old pursuits in chemistry-topics mostly exposed by means of Duhem's writings hitherto to be had in English.

Download PDF by Guangmin Zhou: Design, Fabrication and Electrochemical Performance of

This booklet makes a speciality of the layout, fabrication and purposes of carbon-based fabrics for lithium-sulfur (Li-S) batteries. It offers insights into the localized electrochemical transition of the “solid-solid” response rather than the “sulfur-polysulfides-lithium sulfides” response throughout the desolvation influence in subnanometer pores; demonstrates that the dissolution/diffusion of polysulfide anions in electrolyte might be tremendously decreased by way of the robust binding of sulfur to the oxygen-containing teams on diminished graphene oxide;manifests that graphene foam can be utilized as a 3D present collector for top sulfur loading and excessive sulfur content material cathodes; and offers the layout of a special sandwich constitution with natural sulfur among graphene membranes as an easy yet powerful method of the fabrication of Li-S batteries with ultrafast charge/discharge premiums and lengthy provider lives.

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.

Download PDF sample

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

by David

Rated 4.07 of 5 – based on 49 votes