Thermochemical Properties: Enthalpy, Entropy, and Heat Capacity of C2–C3 Fluorinated Aldehydes. Radicals and Fluorocarbon Group Additivity

2018 ◽  
Vol 123 (3) ◽  
pp. 650-665 ◽  
Author(s):  
Douglas L. Purnell ◽  
Joseph W. Bozzelli
Keyword(s):  
Heat Capacity ◽  
Group Additivity ◽  
Thermochemical Properties

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Co2 Capture ◽  
Carbon Capture ◽  
Ideal Gas ◽  
Thermochemical Properties ◽  
Temperature Range ◽  
Comparison Results ◽  
Electronic Structure Methods ◽  
Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

An Evaluation of Thermochemical Property Models for CaO-MnO-SiO2-Al2O3-MgO Slag

2013 ◽  
Vol 13 (4) ◽  
pp. 251-262 ◽  
Author(s):  
J. Muller ◽  
J.D. Steenkamp
Keyword(s):  
Thermal Conductivity ◽  
Heat Capacity ◽  
Chemical Composition ◽  
Flow Behavior ◽  
Slag System ◽  
Cfd Modeling ◽  
Thermochemical Property ◽  
Thermochemical Properties ◽  
Weight Percentage ◽  
Fixed Weight

AbstractThe modeling of thermochemical properties is important in studying the physical behavior of slag in the operation of pyrometallurgical smelters. To study the flow of slag through a submerged-arc furnace (SAF) tap-hole, knowledge of thermochemical properties such as viscosity, thermal conductivity, density and heat capacity are required. In literature various models exist for silicate slags that enable thermochemical properties to be predicted as functions of chemical composition and temperature. This paper reports on the application of models in the CaO-MnO-SiO2-Al2O3-MgO slag system to be used in future CFD modeling of slag tapped from SAFs producing high-carbon ferromanganese (HCFeMn) or silicomanganese (SiMn). FactSage 6.2 is used to estimate the phase composition of slags with varying chemical composition and temperature. The dependence of thermochemical property models on chemical composition and temperature is illustrated in the form of ternary diagrams showing the predicted property values as a function of basicity (chemical composition) and temperature. Slag compositions typical of HCFeMn and SiMn processes are used. Each thermochemical property is calculated at 1400, 1500 and 1600 °C at a fixed weight percentage ratio Al2O3/SiO2 of 0.57 and 6% MgO. Ternary phase diagrams (1400, 1500 and 1600 °C) and a ternary liquidus temperature diagram are also presented for the system. Since viscosity has the most significant influence on flow behavior, results from various viscosity models have been compared with measured data. Predictions for thermal conductivity, density, and heat capacity are also discussed.

Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

2014 ◽  
Vol 53 (30) ◽  
pp. 11929-11938 ◽  
Author(s):  
Vassili Vorotnikov ◽  
Shengguang Wang ◽  
Dionisios G. Vlachos
Keyword(s):  
Group Additivity ◽  
Thermochemical Properties ◽  
Furanic Compounds

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Co2 Capture ◽  
Carbon Capture ◽  
Ideal Gas ◽  
Thermochemical Properties ◽  
Temperature Range ◽  
Comparison Results ◽  
Electronic Structure Methods ◽  
Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

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