EVALUATING COSMO-RS FOR VAPOR LIQUID EQUILIBRIUM AND TURBOMOLE FOR IDEAL GAS PROPERTIES

Title:	EVALUATING COSMO-RS FOR VAPOR LIQUID EQUILIBRIUM AND TURBOMOLE FOR IDEAL GAS PROPERTIES
Author:	Gazawi, Ayman
Description:	The focus of this study is to evaluate the COSMO-RS approach as a mainstream engineering property methodology. Particular emphasis was placed on the VLE and vapor pressure predictions. We used Turbomole software package version 5.8 with DFT/TZVP ab initio method for; sigma profile, ideal gas heat capacity and ideal gas absolute entropy computation of 71 pure compounds. We used Cosmotherm program version 2.1 for VLE calculation of 104 binary systems based on COSMORS-E and COSMORS-gamma approach. Also, the Cosmotherm program was used for vapor pressure computation of 71 pure compounds. For the VLE predictions; the %AADbp for COSMORS-E results were in the 29 to 55% range with an overall average of 35%, while the %AADbp for COSMORS-gamma results were in the 4 to 16% range with an overall average of 8.8%. The % AADP for COSMO-RS vapor pressure results; were in the 3 to 142% range with an overall average of 35%. The %CpERROR; was in the 0 to 21% range with an overall average of 7%. The %SabsERROR; was in the range of 0 to 13 % with an overall average of 4 %. The average deviation in Hf was 138 kcal/mole, and included errors in sign.
Permanent Link:	http://rave.ohiolink.edu/etdc/view?acc_num=akron1196731182 http://hdl.handle.net/2374.OX/3408
Date:	2007

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