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Showing 1 to 9 of 9 for “"Group contribution method"”.
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Evaluation of Knox group contribution parameters using quantum based molecular and group properties
Thermodynamic property prediction through the group contribution methods has been improving. However, the approaches considered in the past present not only limitations on the physical basis but often have restrictions as to certain substances, such as isomers. A new group contribution method is …
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Elucidating the Role of Fluorine on Gas Transport Through Fluorinated Polymer Membranes
… bound theory. Inclusion of aliphatic fluorine groups resulted in higher diffusion due to increased interchain spacing caused by the larger size of fluorine, while inclusion of aromatic fluorine groups resulted in significantly higher diffusion but also lower diffusion selectivity due to …
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Carboxylic acid and formaldehyde separation from aqueous solutions using ionic liquids
… selectivity. <br/>The UNIQUAC method was employed to correlate the LLE data for pure IL systems. Some physical property data, such as density and viscosity, of ILs were correlated. The Joback group contribution method was used to predict the heat capacities of some ILs in this …
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Evaluation of physical properties of ionic liquids
… of ionic liquids were evaluated by using a group contribution method. The volumetric parameters of 55 ions were calculated by correlating 5,399 training data points using the Tait-type equations. 2,522 test datapoints were used to validate the accuracy of this method. This method also allows …
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The separation of hydrogen and carbon monoxide using polymer membranes
… of acetic acid by reaction with methanol. A method of economic evaluation has been developed for the process as a whole and a comparison is made between separation of the H2/CO mixture by a membrane system and the conventional method of cryogenic distillation. Costs are based on bids obtained …
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The molecular design of a new solvent for the absorption of carbon dioxide
… structure by applying recently published methods of predicting gas solubility from the molecular groups which make up the solvent molecule. The removal of the acid gases of carbon dioxide and hydrogen sulfide from methane or hydrogen was used as a commercially important example. After a …
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Study of the miscibility, crystallization and morphology in poly(propylene) based blends and copolymers
… behavior is consistent with predictions by the group contribution method. Miscibility behavior of high molecular weight isotactic poly(propylene) (it-PP) and isotactic poly(1-butene) (it-P1B) blend is investigated by a combination of optical microscopy and scanning electron microscopy, …
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Numerical simulations of supercritical water-hydrocarbon mixing in a 3-D cylindrical tee mixer
… from a Predictive Peng-Robinson approach using a group contribution method (PPR78). A 2nd order accurate finite-volume methodology is used for the numerical solution of the conservation equations. The developed numerical tool was used to investigate the mixing of supercritical water and a model …
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Development of a Kinetic Model for Low Temperature Fischer-Tropsch Synthesis
… needed to be estimated. The Constantinou Gani group contribution method, with modification to the group contributions, proved to be an effective strategy to predict the physical property data for low carbon number n-paraffins and 1-olefins. The correlations developed should therefore provide an …