Prediction of Heat Capacities of Solid Inorganic Salts from Group Contributions

Mostafa, A. T. M. Golam; Eakman, James M.; Montoya, Mark Matthew; Yarbro, S.L.

doi:10.1021/ie9501485

Cited by 59 publications

(24 citation statements)

References 4 publications

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“…To determine each group's contribution D, we breakdown the formula unit of MOFs into cationic, anionic and ligand molecular groups and the D contributions corresponding to terms T 0 , T 1 ,T À2 and T 2 for each group are obtained from the reported literature [21]. The D contributions for each term are then summed up based on the stoichiometry of the MOFs' formula unit.…”

Section: Empirical Prediction Of Mofs' Specific Heat Capacitymentioning

confidence: 99%

“…(8) have terms for T 0 , T 1 ,T À2 and T 2 . These are adapted from the published literature [21] and are given in Table 1. To calculate the group contribution of the bidentate BDC 2À ligand, we further breakdown the molecular formula of H 2 BDC into its anionic BDC 2À and cationic H þ contributions:…”

Section: Empirical Prediction Of Mofs' Specific Heat Capacitymentioning

confidence: 99%

“…Empirical calculation of specific heat capacities of materials using the contributions of constituting groups, such as ions, atoms, ligands etc., is an important approach used for predicting the materials' specific heat [21]. This method widely known as the group contribution method relies on expressing the specific heat capacity as a polynomial function of temperature whose coefficients correspond to the heat capacity contributions of constituting groups of the material.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method

Kloutse

Zacharia

Cossement

et al. 2015

Microporous and Mesoporous Materials

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Section: Empirical Prediction Of Mofs' Specific Heat Capacitymentioning

confidence: 99%

Section: Empirical Prediction Of Mofs' Specific Heat Capacitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method

Kloutse

Zacharia

Cossement

et al. 2015

Microporous and Mesoporous Materials

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“…The same is also true for the KNO 2 system. Figure 6 shows the curves of the calculated heat capacity at constant volume and the experimental heat capacity at constant pressure [35] that are almost coincident at low temperatures, but these two values have some deviations, and they are also lower than the estimated values obtained by the methods of group contribution theory [36] at high temperatures. Besides, calculated heat capacity values at constant volume are also lower than calculated values by density function theory combined with the quasi-harmonic Debye model [37].…”

Section: Thermal Propertiesmentioning

confidence: 84%

First-Principles Study for Thermodynamic Properties of Solid $$\hbox {KNO}_{2}$$ KNO 2 System

et al. 2015

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To enable us better understand the performance of molten salt energy storage in a solar thermal power system, thermodynamic properties of the solid KNO 2 system at ambient pressure and temperatures between 0 K and 711 K are determined by first-principles simulation based on density functional perturbation theory calculations with plane waves and pseudopotentials. Thermodynamic parameters of the Debye temperature, specific heat capacity at constant volume, phonon transfer speed, phonon mean free path, and phonon thermal conductivity as a function of temperature are estimated. The results show that the calculated phonon thermal conductivity is in good agreement with experimental values, but the calculated specific heat capacity at constant volume is lower than measured values. The isometric specific heat capacity of KNO 2 is 75.03 J·mol −1 ·K −1 , and the phonon thermal conductivity is 2.37 W·m −1 ·K −1 at ambient temperature.

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“…Heat capacity of this precipitated solid was determined by Mostafa's method [35] based on group contribution technique.…”

Section: Prediction Of Heat Capacity Of Precipitated Mineral Saltsmentioning

confidence: 99%

Steady State Simulation of Phosphoric Acid Concentration Process

Bennouna

Bounahmidi

2002

Separation Science and Technology

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Steady-state simulation of wet phosphoric acid concentration process was carried out using process engineering simulator SCAPE (Software for Computer Aided Process Engineering), with the aim to study process performances. Industrial phosphoric acid was characterized by a mixture of phosphoric acid, water, and impurities in aqueous solution. The major phosphoric acid impurities were represented by a pseudocomponent. The Peng -Robinson equation of state was adapted to calculate phase equilibrium for industrial phosphoric acid using the pseudocomponent approach. The simulation of many points of cycle of phosphoric acid concentration process was carried out. The results obtained were compared to process data. The mean absolute relative error was within 0.4% for boiler temperature, 0.9% for heat exchanger outlet temperature, 0.3% for P 2 O 5 mass content of concentrated phosphoric acid, and 0.4% for concentrated phosphoric acid mass flow rate. The sensitivity of P 2 O 5 mass 2939 concentration of concentrated phosphoric acid vs. the main process parameters such as steam and weak phosphoric acid feeds, boiler pressure, and impurities mass content of weak phosphoric acid was studied.

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Prediction of Heat Capacities of Solid Inorganic Salts from Group Contributions

Abstract: A group contribution technique is proposed t .~ predict the coefficients in the heat capacity correlation, C, = a + bT + : +

Cited by 59 publications

References 4 publications

Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method

Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method

First-Principles Study for Thermodynamic Properties of Solid $$\hbox {KNO}_{2}$$ KNO 2 System

Steady State Simulation of Phosphoric Acid Concentration Process

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