J Chem Inf Model - ThermoData Engine (TDE) software implementation of the dynamic data evaluation concept. 7. Ternary mixtures.

Tópicos

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Resumo

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for ternary chemical systems. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid-liquid equilibrium). Constructed ternary models are based on those for the three pure component and three binary subsystems evaluated on demand through the TDE software algorithms. All models are described in detail, and extensions to the class structure of the program are provided. Reliable evaluation of properties for the binary subsystems is essential for successful property evaluations for ternary systems, and algorithms are described to aid appropriate parameter selection and fitting for the implemented activity coefficient models (NRTL, Wilson, Van Laar, Redlich-Kister, and UNIQUAC). Two activity coefficient models based on group contributions (original UNIFAC and NIST-KT-UNIFAC) are also implemented. Novel features of the user interface are shown, and directions for future enhancements are outlined.

Resumo Limpo

thermodata engin tde first fullscal softwar implement dynam data evalu concept report journal present paper describ first applic concept evalu thermophys properti ternari chemic system method involv construct redlichkist type equat individu properti excess volum thermal conduct viscos surfac tension excess enthalpi activ coeffici model phase equilibrium properti vaporliquid liquidliquid equilibrium construct ternari model base three pure compon three binari subsystem evalu demand tde softwar algorithm model describ detail extens class structur program provid reliabl evalu properti binari subsystem essenti success properti evalu ternari system algorithm describ aid appropri paramet select fit implement activ coeffici model nrtl wilson van laar redlichkist uniquac two activ coeffici model base group contribut origin unifac nistktunifac also implement novel featur user interfac shown direct futur enhanc outlin

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