effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

the effect of sds (0.03-0.07 m) and brij-35(0-0.003 m) concentrations and temperature on retention parameters of 30 solutes in micellar reversed- phase liquid chromatography systems were studied using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values of the retention factors with known descriptors by computer using th...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...

Recently, a two-step biodiesel production process which uses short-chain alcohols at supercritical conditions has been proposed. In addition, literature reports suggest that the COSMO-SAC thermodynamic model is a suitable alternative for the prediction of VLE for supercritical methanol/methyl esters mixtures. Thus, in this work a simulation study of the two-step supercritical method for the pro...

On 15 September 1849, the Scottish judge and author Henry Cockburn wrote the following in his journal: ‘This day, which was pleased to fair, was given to Pluscarden, nine miles off, and reached by a coach filled inside and out, and two saddle horses. We loitered about the ruin for some hours, and had a turf refection, and a good deal of calotyping, conducted by my friend Cosmo Innes, the Sherif...

In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

The acidity constants (pKa) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (C-PCM) solvation model. The gasphaseenergies at the Density Functional Theory (DFT-MPW1PW91) and solvation energies atHartree Fock (HF) are combined to estimate the pKa values which are very close to the experimentalvalues where, and ...

the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...