Group Contribution Methods for Estimation of Ionic Liquid Heat Capacities: Critical Evaluation and Extension

2015 ◽  
Vol 38 (4) ◽  
pp. 632-644 ◽  
Author(s):  
Paul Nancarrow ◽  
Moira Lewis ◽  
Lamis AbouChacra
Keyword(s):  
Ionic Liquid ◽  
Critical Evaluation ◽  
Heat Capacities ◽  
Group Contribution ◽  
Liquid Heat ◽  
Group Contribution Methods

Prediction of liquid heat capacities by the group contribution equation of state VTPR

2006 ◽  
Vol 248 (1) ◽  
pp. 56-69 ◽  
Author(s):  
Anja Diedrichs ◽  
Jürgen Rarey ◽  
Jürgen Gmehling
Keyword(s):  
Equation Of State ◽  
Heat Capacities ◽  
Group Contribution ◽  
Liquid Heat

scholarly journals Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2454
Author(s):  
Dhruve Kumar Mital ◽  
Paul Nancarrow ◽  
Samira Zeinab ◽  
Nabil Abdel Jabbar ◽  
Taleb Hassan Ibrahim ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Melting Point ◽  
Functional Group ◽  
Critical Evaluation ◽  
Point Estimation ◽  
Group Contribution ◽  
Energy Applications ◽  
Statistical Measures ◽  
Data Points ◽  
Improved Performance

While several group contribution method (GCM) models have been developed in recent years for the prediction of ionic liquid (IL) properties, some challenges exist in their effective application. Firstly, the models have been developed and tested based on different datasets; therefore, direct comparison based on reported statistical measures is not reliable. Secondly, many of the existing models are limited in the range of ILs for which they can be used due to the lack of functional group parameters. In this paper, we examine two of the most diverse GCMs for the estimation of IL melting point; a key property in the selection and design of ILs for materials and energy applications. A comprehensive database consisting of over 1300 data points for 933 unique ILs, has been compiled and used to critically evaluate the two GCMs. One of the GCMs has been refined by introducing new functional groups and reparametrized to give improved performance for melting point estimation over a wider range of ILs. This work will aid in the targeted design of ILs for materials and energy applications.

scholarly journals Prediction of high pressure liquid heat capacities of organic compounds by a group contribution method

2011 ◽  
Vol 76 (3) ◽  
pp. 417-423 ◽  
Author(s):  
Jovan Jovanovic ◽  
Andjela Knezevic-Stevanovic ◽  
Dusan Grozdanic
Keyword(s):  
High Pressure ◽  
Organic Compounds ◽  
Order Approximation ◽  
Heat Capacities ◽  
Group Contribution ◽  
Experimental Heat ◽  
Data Points ◽  
Liquid Heat ◽  
First Order Approximation ◽  
Capacity Data

A new method for estimating high pressure liquid heat capacities based on molecular structure and group contribution is proposed. A common set of structural groups was employed. The method was developed using 67 sets of 43 organic compounds with 3449 experimental heat capacity data. A small number of measured compounds, data points per compound and other comparable methods were observed. This is a simple first-order approximation with acceptable accuracy of 2.548%.

scholarly journals Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

2017 ◽  
Vol 56 (35) ◽  
pp. 9895-9905 ◽  
Author(s):  
Mónia A. R. Martins ◽  
Pedro J. Carvalho ◽  
André M. Palma ◽  
Urszula Domańska ◽  
João A. P. Coutinho ◽  
...  
Keyword(s):  
Equations Of State ◽  
Group Contribution ◽  
Critical Properties ◽  
Group Contribution Methods
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