Standard enthalpy of reaction
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High-accuracy extrapolated <i>ab initio</i> thermochemistry. IV. A modified recipe for computational efficiency Open
A number of economical modifications to the high-accuracy extrapolated ab initio thermochemistry (HEAT) model chemistry are evaluated. The two resulting schemes, designated as mHEAT and mHEAT+, are designed for efficient and pragmatic eval…
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Enthalpy of Formation of N<sub>2</sub>H<sub>4</sub> (Hydrazine) Revisited Open
In order to address the accuracy of the long-standing experimental enthalpy of formation of gas-phase hydrazine, fully confirmed in earlier versions of Active Thermochemical Tables (ATcT), the provenance of that value is re-examined in lig…
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Critical assessment of water enthalpy characterization through dark environment evaporation Open
Comparative evaporation rate testing in a dark environment, commonly used to characterize a reduced vaporization enthalpy in interfacial solar evaporators, requires the assumption of equal energy input between cases. However, this assumpti…
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Photopolymerization of Acrylated Epoxidized Soybean Oil: A Photocalorimetry-Based Kinetic Study Open
Photocure kinetics of acrylated epoxidized soybean oil (AESO) was studied via photocalorimetry without adding any diluent/comonomer, in the presence of two different photoinitiators, namely, 2,2-dimethoxy phenylacetophenone and 1-hydroxycy…
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Model Calculation of Heat Balance of Wood Pyrolysis Open
Stoichiometric analysis and heat balance analysis of wood pyrolysis were conducted to improve a pyrolytic gasification system. Heat balance around a pyrolysis furnace was estimated by calculating heat of pyrolysis, sensible and latent heat…
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Thermal and kinetic analyses on Michael addition reaction of acrylic acid Open
The purpose of this study is to obtain a better understanding of Michael addition reaction (MAR) which may induce runaway polymerization of acrylic acid. The heat of MAR was measured using a C80 Calvet-type heat flux calorimeter, and produ…
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Impact of La doping on the thermochemical heat storage properties of CaMnO3-δ Open
Recently, CaMnO3 has been proposed as a promising candidate for high temperature thermochemical heat storage. The material reversibly releases oxygen in response to changes in oxygen partial pressure (pO2) in the temperature range (800-100…
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Kinetic and thermodynamic analyses for pyrolysis of hemp hurds using discrete distributed activation energy model Open
In many counties, hemp is becoming a high-valued economic crop. Post-processing, more than 65% w/w of its starting material becomes waste. Herein, pyrolysis of hemp hurds/residues was investigated under low (10–50 °C/min) and intermediate …
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Influence of the Water Phase State on the Thermodynamics of Aqueous‐Phase Reforming for Hydrogen Production Open
Hydrogen is a promising renewable energy source that can be produced from biomass using aqueous‐phase reforming (APR). Here, using data obtained from AspenPlus and the literature, we evaluated the phase state, temperature‐dependent enthalp…
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Webbing a network of reliable thermochemistry around lignin building blocks: tri-methoxy-benzenes Open
Methoxy-substituted benzenes are the simplest fragments from the lignin separation feedstock.
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Improvement of CO2 capture processes by tailoring the reaction enthalpy of Aprotic N‑Heterocyclic anion-based ionic liquids Open
A wide variety of Aprotic N‑Heterocyclic Anion-based Ionic Liquids (AHA-ILs) were designed using DFT/COSMO-RS quantum chemical calculations to optimize their performance as chemical absorbents on industrial-scale CO2 capture processes by t…
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Transition state theory application to H2 gas sensitivity of pristine and Pd doped SnO2 clusters Open
The reaction of H2 and O2 gases with pristine and Pd doped Sn10O16 clusters is investigated using transition state theory and density functional theory. The reaction of hydrogen and oxygen molecules is controlled by a transition state that…
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Effect of stress-dependent activation enthalpy on electrochemical reaction and diffusion-reaction-induced stress in spherical electrodes Open
Effect of chemical reaction on Li-ions diffusion and diffusion-reaction-induced stresses in a spherical electrode is studied, considering the reaction rate determined by the relation between hydrostatic stress and activation enthalpy, to d…
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Reaction Rate Characteristics of SrBr<sub>2</sub> Hydration System for Chemical Heat Pump Cooling Mode Open
Here, we propose a chemical heat pump chiller with a SrBr2 hydration reaction system for utilization of waste heat. The SrBr2 hydration reaction could recover waste heat in low temperatures ranging from 373 K to 353 K, and the system showe…
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Effect of Pyrolysis Reactions on Coal and Biomass Gasification Process Open
Thermodynamic analysis of a gasification process was conducted assuming that it is composed of two successive stages, namely: pyrolysis reaction followed by a stage of gasification reaction. This approach allows formulation the models of s…
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Enthalpy of Formation of the Nitrogen-Rich Salt Guanidinium 5,5′-Azotetrazolate (GZT) and a Simple Approach for Estimating the Enthalpy of Formation of Energetic C, H, N, O Salts Open
The discrepancy between the calculated (CBS-4M/Jenkins) and experimentally determined enthalpies of formation recently reported for the 2:1 salt TKX-50 raised the important question of whether the enthalpies of formation of other 2:1 C, H,…
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High-enthalpy crystalline phases of cadmium telluride Open
Cadmium telluride (CdTe) has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 63 GPa at room temperature combined with density functional calculations. The experiment reveals two pressure-induced struct…
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Adsorption behavior of Fe (III) in aqueous solution on melamine Open
This paper focused on the adsorption behavior of Fe (III) in aqueous solution on melamine. The effects of experimental conditions including dosage of melamine, reaction time and reaction temperature were investigated. The results showed th…
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Frontally polymerized foams: thermodynamic and kinetical aspects of front hindrance by particles Open
Reduced reaction enthalpy due to particles’ non-reactive volume is balanced by lower heat capacity. Front propagation is hindered by slowed curing kinetics.
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The reaction of CF<sub>2</sub>Cl<sub>2</sub> with gas-phase hydrated electrons Open
The reaction of dichlorodifluoromethane (CF2Cl2) with hydrated electrons (H2O)n− (n = 30–86) in the gas phase proceeds via dissociative electron transfer, resulting in the formation of a chloride ion.
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Calorimetric Measurements of Ga-Li System by Direct Reaction Method Open
The direct reaction calorimetric method was used for the determination of the formation enthalpy of alloys which concentrations correspond to the: Ga 7 Li 2 , Ga 9 Li 5 , GaLi, Ga 4 Li 5 , Ga 2 Li 3 , and GaLi 2 intermetallic phases. The o…
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Thermodynamic analysis of synthesis of cyclopentanol from cyclopentene and comparison with experimental data Open
Cyclopentanol is a very important chemical intermediate, which has been widely used in the chemical industry, and could be prepared from cyclopentene by two steps: an initial addition-esterification reaction of cyclopentene with acetic aci…
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Hydrated carboxylate ionic liquids as chemical CO2 sorbents of high capacity and moderate enthalpy of absorption Open
Tetralkylphosphonium carboxylate ionic liquids are herein presented as efficient carbon dioxide chemisorbents in the presence of water. The ionic liquids tetrabutylphosphonium formate and acetate, tributylmethylphosphonium formate and a se…
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Empirical method for predicting the enthalpy changes of combustion of amides Open
The enthalpy change of combustion is one of the basic thermochemical characteristics of an organic compound, indicating the amount of heat produced in the complete combustion of the substance. The enthalpy changes of combustion of many org…
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Measuring Kinetics in Flow Using Isoperibolic Flow Calorimetry Open
Continuous flow calorimeters are a promising tool in process development and safety engineering, particularly for flow chemistry applications. An isoperibolic flow calorimeter is presented for the characterization of exothermic reactions. …
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Standard enthalpies of formation of 3-hydroxyphthalic anhydride Open
In this investigation thermochemical properties of 3-hydroxyphthalic anhydride were determined. Fusion enthalpy, fusion temperature and molar heat capacity in solid phase were obtained by differential scanning calorimetry. By the Knudsen e…
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Thermodynamic Analysis of Chemical Hydrogen Storage: Energetics of Liquid Organic Hydrogen Carrier Systems Based on Methyl-Substituted Indoles Open
Liquid organic hydrogen carriers can store hydrogen in a safe and dense form through covalent bonds. Hydrogen uptake and release are realized by catalytic hydrogenation and dehydrogenation, respectively. Indoles have been demonstrated to b…
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Thermochemistry multiple representation analysis for developing intertextual learning strategy based on predict observe explain (POE) Open
This article was written to describe the results of multiple representation analysis of concepts related to thermochemistry topic. The study was set under a qualitative method. It was found from the analysis of five General Chemistry textb…
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Determination of Thermodynamic Properties for the Esterification of Levulinic Acid with 1-Butene Open
The thermodynamic equilibrium of the liquid phase esterification of levulinic acid (LA) with 1-butene (1B) to obtain sec-butyl levulinate (SBL) was studied. Equilibrium experiments were performed in a batch reactor at 2.5 MPa in the temper…
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Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: Computational chemistry study Open
A major limitation of amine-based post-combustion carbon capture technology is the necessity to regenerate amines at high temperatures, which dramatically increases operating costs. This paper concludes the effect of solvent choice as a po…