Chemical Thermodynamics and Thermal Analysis最新文献

英文中文

Advanced characterization of biodiesel from Podocarpous falcatus oil via spectroscopy and DFT-based approaches: Thermal degradation kinetics and stability assessment

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-02-06 DOI: 10.1016/j.ctta.2025.100172

Serges Bruno Lemoupi Ngomade , Cyrille Donlifack Atemkeng , Aymard Didier Tamafo Fouegue , Cyrille Ghislain Fotsop , Hilaire Tendongmo , Théophile Kamgaing , Solomon Gabche Anagho , Neeraj Atray

This study examined the thermal breakdown of Podocarpus falcatus oil (PFO) and its derived biodiesel (BPFO) under dynamic heating conditions. PFO and BPFO were characterized by spectroscopic, computational, and thermo-gravimetric analysis coupled with differential thermo-gravimetric analysis (TGA/DTA). PFO and BPFO's kinetic and thermodynamic properties were examined using Kissinger-Akahira-Sunose (KAS), Flynn-Wall-Ozawa (FWO), and Starink isoconversional kinetic models. The conversion limit was restricted from 0.1 to 0.9 at different heating rates of 5, 7 and 10 °C.min⁻¹. The FWO isoconversional model was properly fitted by the TGA/DTA analytical data, with the highest R² values of 0.941. Average activation energies were 224.50 kJ.mol⁻¹ for PFO and 108.60 kJ.mol⁻¹ for BPFO. Nonspontaneous and endothermic thermal breakdown was confirmed by positive standard enthalpy (∆H) and standard Gibbs free energy(∆G) values. In contrast, the negative standard entropy (

Δ S

) indicated a more ordered process. Using density functional theory (DFT) in conjunction with the M05–2X hybrid functional, the computing study was conducted on the two most abundant FAMEs (Fatty acid methyl ester) to achieve the optimum geometry, topology analysis, and electronic properties. There was a good correlation between the computation and experimental results. This study showed that biodiesel's thermal and oxidation stability with regard to time could be accurately predicted using the TGA/DTA approach.

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引用次数: 0

Theoretical exploration of the volumetric and optical properties of 3-amino 1-propanol and isomeric butanol at 298.15 K-318.15 K: PFP theory, Graph theoretical approach, and FTIR studies

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-02-06 DOI: 10.1016/j.ctta.2025.100173

Sweety Verma PhD , Kavitha Kumari , Juwon Min , In–Hyoup Song PhD , Suman Gahlyan , Sanjeev Maken

Volumetric and optical properties for binary mixtures containing 3–amino-1–propanol (3AP) + isomeric butanol was measured in the temperature range (298.15–318.15) K. Excess molar volume (

{V_{m}}^{E}

) and deviation in refractive index (

Δ n_{D}

) were computed using the estimated parameters. The Prigogine–Flory–Patterson (PFP) theory and Graph theoretical approach (GTA), were utilized to analyze the

{V_{m}}^{E}

data at 298.15 K, respectively. Furthermore, the molecular species of various components are predicted to exist in both pure and mixed states by the GTA. The excess/deviation in properties was further interpreted in terms of intermolecular interactions. Theoretical and experimental results agree well. The temperature effect on measured properties was also discussed. For the theoretical determination of n_D various mixing rules were also used. Furthermore, FT–IR spectroscopy confirmed the formation of hydrogen bonding among the molecules in the components.

{"title":"Theoretical exploration of the volumetric and optical properties of 3-amino 1-propanol and isomeric butanol at 298.15 K-318.15 K: PFP theory, Graph theoretical approach, and FTIR studies","authors":"Sweety Verma PhD , Kavitha Kumari , Juwon Min , In–Hyoup Song PhD , Suman Gahlyan , Sanjeev Maken","doi":"10.1016/j.ctta.2025.100173","DOIUrl":"10.1016/j.ctta.2025.100173","url":null,"abstract":"<div><div>Volumetric and optical properties for binary mixtures containing 3–amino-1–propanol (3AP) + isomeric butanol was measured in the temperature range (298.15–318.15) K. Excess molar volume (<span><math><msup><mrow><msub><mi>V</mi><mi>m</mi></msub></mrow><mi>E</mi></msup></math></span>) and deviation in refractive index (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span>) were computed using the estimated parameters. The Prigogine–Flory–Patterson (PFP) theory and Graph theoretical approach (GTA), were utilized to analyze the <span><math><msup><mrow><msub><mi>V</mi><mi>m</mi></msub></mrow><mi>E</mi></msup></math></span>data at 298.15 K, respectively. Furthermore, the molecular species of various components are predicted to exist in both pure and mixed states by the GTA. The excess/deviation in properties was further interpreted in terms of intermolecular interactions. Theoretical and experimental results agree well. The temperature effect on measured properties was also discussed. For the theoretical determination of n<sub>D</sub> various mixing rules were also used. Furthermore, FT–IR spectroscopy confirmed the formation of hydrogen bonding among the molecules in the components.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100173"},"PeriodicalIF":0.0,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solubility and thermodynamic analysis of amlodipine besylate in mixtures of propylene glycol and 1-propanol from 293.2 to 323.2 K

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-02-04 DOI: 10.1016/j.ctta.2025.100171

Homa Rezaei , Fleming Martinez , William E. Acree Jr , Abolghasem Jouyban

The solubility characteristics of amlodipine besylate (ADB) in various propylene glycol and 1-propanol mixtures were quantitatively determined using a spectrophotometric approach, post equilibration via the established shake-flask technique. This solubility quantification was extended across a spectrum of five distinct temperatures, ranging from 293.2 K to 313.2 K, in conjunction with eleven discrete mass fractions. It was observed that the solubility of ADB exhibited an enhancement concomitant with an increase in the propylene glycol mass fraction, culminating in a maximal solubility value at 313.2 K for a propylene glycol mass fraction of 0.8. The solubility data of ADB was subjected to correlation analysis using a variety of linear cosolvency models, yielding mean percentage deviations spanning from 1.0 % to 24.8 %. In the realm of thermodynamics, the apparent parameters, namely enthalpy, entropy, and Gibbs free energy, pertinent to the dissolution processes of ADB were computed. The derived enthalpy-entropy relationship for ADB demonstrated a non-linear behavior. Specifically, the plot of enthalpy against Gibbs energy revealed positive slopes in the ranges of w₁=0.0 to w₁=0.1, w₁=0.2 to w₁=0.3, w₁=0.4 to w₁=0.5, w₁=0.6 to w₁=0.7, and w₁=0.8 to w₁=1.0 in these mixtures, but transitioning to negative slopes between w₁=0.1 and w₁=0.2, w₁=0.3 to w₁=0.4, w₁=0.5 to w₁=0.6, and w₁=0.7 to w₁=0.8.

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引用次数: 0

Ultrasonic study of polyethylene glycol and ethanol interactions: impact of concentration and temperature

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-27 DOI: 10.1016/j.ctta.2025.100169

Niharika Das , Subhraraj Panda , Manoj Kumar Praharaj

This study examines the molecular interactions between polyethylene glycol (PEG) at concentrations of 5%, 10%, and 15% with ethanol, utilizing ultrasonic techniques across temperatures of 25 °C, 35 °C, 45 °C, and 55 °C. Key acoustic parameters, including Acoustic Impedance (Z), Adiabatic Compressibility (β), Intermolecular Free Length (L_f), Relaxation Time, and Gibbs free energy, were evaluated using the experimental parameters “density (ρ) viscosity (η) and ultrasonic speed (U)”.The analysis focuses on understanding how temperature and concentration variations influence the properties, particularly ultrasonic velocity, density, viscosity, and acoustic parameters, in the PEG-ethanol solution. The findings indicate that higher PEG concentrations enhance molecular interactions, leading to increased acoustic Impedance and decreased adiabatic compressibility and intermolecular free length. As temperature rises, these interactions weaken, resulting in reduced acoustic impedance and altered thermodynamic properties, including an increase in Gibbs free energy. This research offers valuable insights into the thermodynamic and acoustic behavior of PEG-ethanol solutions, contributing to a deeper understanding of their molecular dynamics under varying conditions.

{"title":"Ultrasonic study of polyethylene glycol and ethanol interactions: impact of concentration and temperature","authors":"Niharika Das , Subhraraj Panda , Manoj Kumar Praharaj","doi":"10.1016/j.ctta.2025.100169","DOIUrl":"10.1016/j.ctta.2025.100169","url":null,"abstract":"<div><div>This study examines the molecular interactions between polyethylene glycol (PEG) at concentrations of 5%, 10%, and 15% with ethanol, utilizing ultrasonic techniques across temperatures of 25 °C, 35 °C, 45 °C, and 55 °C. Key acoustic parameters, including Acoustic Impedance (Z), Adiabatic Compressibility (β), Intermolecular Free Length (L<sub>f</sub>), Relaxation Time, and Gibbs free energy, were evaluated using the experimental parameters “density (ρ) viscosity (η) and ultrasonic speed (U)”.The analysis focuses on understanding how temperature and concentration variations influence the properties, particularly ultrasonic velocity, density, viscosity, and acoustic parameters, in the PEG-ethanol solution. The findings indicate that higher PEG concentrations enhance molecular interactions, leading to increased acoustic Impedance and decreased adiabatic compressibility and intermolecular free length. As temperature rises, these interactions weaken, resulting in reduced acoustic impedance and altered thermodynamic properties, including an increase in Gibbs free energy. This research offers valuable insights into the thermodynamic and acoustic behavior of PEG-ethanol solutions, contributing to a deeper understanding of their molecular dynamics under varying conditions.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100169"},"PeriodicalIF":0.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermal decomposition of zinc hexacyanometalates in various gas media

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-24 DOI: 10.1016/j.ctta.2025.100168

D.P. Domonov , S.I. Pechenyuk , R.V. Marchenko

Prussian blue analogues with formulae Zn₃[Co(CN)₆]₂·10H₂O and Zn₃[Fe(CN)₆]₂·4H₂O have been synthesized. Their thermal decomposition was studied in oxidizing (air), reducing (hydrogen) and inert (argon) atmospheres in the temperature range from 20 to 1000°C. TG-DSC curves were obtained and solid products of thermolysis were analyzed. It was found that metal-carbon compositions are formed in argon atmosphere, and the sizes of metal particles are 6-26 nm. This study allows us to consider thermolysis of complex compounds as a way to obtain new materials, which may be useful in the field of materials science.

引用次数: 0

Macleod equation and constant in pure, binary and ternary systems

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-19 DOI: 10.1016/j.ctta.2025.100165

Miguel Gonzalo Arenas-Quevedo, José Luis López-Cervantes, Jesús Gracia-Fadrique

The Macleod equation establishes a linear relationship between surface tension and the fourth power of the density difference between liquid and vapor, expressed as

σ = C_{M a c l e o d} {(ρ_{l} - ρ_{v})}^{4}

. This study demonstrates by a practical and empirical approximation with critical exponents and the theory of corresponding states, the foundations behind Macleod's proposal and extends this equation to binary and ternary systems exhibiting liquid-liquid equilibrium. Additionally, it offers a thermodynamic perspective on the Macleod constant through a novel variable termed the entropic molar volume, along with other functions.

引用次数: 0

CO2-philicity of crude oil constituents: A computational study

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-18 DOI: 10.1016/j.ctta.2025.100167

Lionel T. Fogang, Syed M.S. Hussain, Theis I. Solling

The present ab initio study has investigated the affinity of CO₂ to various binding sites in molecules that consist of an aromatic ring with aliphatic substituents. The effect of unspecific solvation was included with a polarizable continuum model. In all cases, CO₂ has the largest affinity towards the aromatic ring. This preference is small (free energy differences of less than 5 kJ mol⁻¹). When evaluating the electronic interactions alone, that is using 0 K electronic energies, that complex consisting of CO₂ adhering to the organic molecule is favoured. However, when including entropy effects, that is using 298.15 K free energies, the separated species become the most favourable combination. This highlights any subtle molecular-level interaction will not play a role in the context of oil reservoirs because they are usually warmer than 100 °C. Leaving computational uncertainties aside, the repulsive interactions align with the experimental observation of minimal CO₂ solubility at room temperatures. Thus, the solubility that is relevant at reservoir conditions really is determined by bulk phenomena.

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引用次数: 0

Sorption mechanism, hygroscopic agents, and application of passive water evaporative cooling technology—A review

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-11 DOI: 10.1016/j.ctta.2025.100166

Pei-Xia Qi , Jun-Ji Xu , Hong-Ya Li , Ji-Peng Luo , Quan Shi

Passive water evaporative cooling technology (PWECT) is an efficient cooling technology that can provide unparalleled cooling capacities compared to other passive technologies. Hygroscopic agents are essential to PWECT since they absorb external water vapor to guarantee a stable supply of liquid water for evaporative cooling. Compared with previous reviews that only focused on a single type of sorbent, this review provides a detailed analysis of multiple types of single sorbents and composite materials. In the first section of this review, the basic sorption theory, including sorption mechanism, sorption kinetics, and sorption thermodynamics, is reviewed. Subsequently, the hygroscopic characteristics, preparation methods, and application fields of sorbent materials are studied in depth in order to better select and design materials appropriate for various application scenarios. The last section summarizes the latest research progress on hygroscopic materials and PWECT applications and provides an outlook on the future development of PWECT systems.

{"title":"Sorption mechanism, hygroscopic agents, and application of passive water evaporative cooling technology—A review","authors":"Pei-Xia Qi , Jun-Ji Xu , Hong-Ya Li , Ji-Peng Luo , Quan Shi","doi":"10.1016/j.ctta.2025.100166","DOIUrl":"10.1016/j.ctta.2025.100166","url":null,"abstract":"<div><div>Passive water evaporative cooling technology (PWECT) is an efficient cooling technology that can provide unparalleled cooling capacities compared to other passive technologies. Hygroscopic agents are essential to PWECT since they absorb external water vapor to guarantee a stable supply of liquid water for evaporative cooling. Compared with previous reviews that only focused on a single type of sorbent, this review provides a detailed analysis of multiple types of single sorbents and composite materials. In the first section of this review, the basic sorption theory, including sorption mechanism, sorption kinetics, and sorption thermodynamics, is reviewed. Subsequently, the hygroscopic characteristics, preparation methods, and application fields of sorbent materials are studied in depth in order to better select and design materials appropriate for various application scenarios. The last section summarizes the latest research progress on hygroscopic materials and PWECT applications and provides an outlook on the future development of PWECT systems.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100166"},"PeriodicalIF":0.0,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Viscosity modelling of chlorinated brines in three-component systems with a continuously variable temperature range between 293-323 K

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-11 DOI: 10.1016/j.ctta.2025.100162

Andrés Soto-Bubert , Rashmi Bhardwaj , Satheeshkumar Rajendran , Roberto Acevedo

The paper proposes a semi-empirical model to determine the viscosity in units of mil Pas of chlorinated brines in the concentration range between 0 and 4 molal and with a temperature range between 293 and 323 K. A continuous viscosity function is proposed for

" η "

the form where

η [m_{1}, m_{2}, T]

and

" m_{1} "

and

" m_{2} "

correspond to the molal concentrations of the chlorinated salts dissolved in aqueous solution (1) and (2) respectively and

" T "

"is the temperature in Kelvin. The proposed model is a variant of a model published in 2020 in Scientific Reports by Hazim Qiblawey et al.

.

Our proposal's benefits are that it has an error equivalent to the data reported in the literature. Temperature is treated as a continuous function to estimate viscosity, unlike the model of the equation of Hazim Qiblawey and workers working with temperatures discrete by proposing an adjustment for each temperature. The ternary study systems are

N a C l - C a C l_{2} - H_{2} O

and

K C l - C a C l_{2} - H_{2} O

to create a continuous function in compositions and temperature to calculate viscosities achieving error adjustments (%AAD) of around 1 %. Overall, the development of a new and refined model for viscosity in chlorinated brines in three-component systems, as presented in the current article, can be seen as a valuable contribution to the mining sector, offering potential benefits in terms of process optimization, resource utilization, and operational efficiency.

{"title":"Viscosity modelling of chlorinated brines in three-component systems with a continuously variable temperature range between 293-323 K","authors":"Andrés Soto-Bubert , Rashmi Bhardwaj , Satheeshkumar Rajendran , Roberto Acevedo","doi":"10.1016/j.ctta.2025.100162","DOIUrl":"10.1016/j.ctta.2025.100162","url":null,"abstract":"<div><div>The paper proposes a semi-empirical model to determine the viscosity in units of mil Pas of chlorinated brines in the concentration range between 0 and 4 molal and with a temperature range between 293 and 323 K. A continuous viscosity function is proposed for <span><math><mrow><mo>\"</mo><mi>η</mi><mo>\"</mo><mspace></mspace></mrow></math></span> the form where <span><math><mrow><mi>η</mi><mo>[</mo><mrow><msub><mi>m</mi><mn>1</mn></msub><mo>,</mo><msub><mi>m</mi><mn>2</mn></msub><mo>,</mo><mi>T</mi></mrow><mo>]</mo></mrow></math></span> and <span><math><mrow><mo>\"</mo><msub><mi>m</mi><mn>1</mn></msub><mo>\"</mo></mrow></math></span> and <span><math><mrow><mo>\"</mo><msub><mi>m</mi><mn>2</mn></msub><mo>\"</mo><mspace></mspace></mrow></math></span> correspond to the molal concentrations of the chlorinated salts dissolved in aqueous solution (1) and (2) respectively and <span><math><mrow><mo>\"</mo><mi>T</mi><mo>\"</mo><mspace></mspace></mrow></math></span> \"is the temperature in Kelvin. The proposed model is a variant of a model published in 2020 in Scientific Reports by Hazim Qiblawey et al.<span><math><mo>.</mo></math></span></div><div>Our proposal's benefits are that it has an error equivalent to the data reported in the literature. Temperature is treated as a continuous function to estimate viscosity, unlike the model of the equation of Hazim Qiblawey and workers working with temperatures discrete by proposing an adjustment for each temperature. The ternary study systems are <span><math><mrow><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>C</mi><mi>a</mi><mi>C</mi><msub><mi>l</mi><mn>2</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> <em>and</em> <span><math><mrow><mi>K</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>C</mi><mi>a</mi><mi>C</mi><msub><mi>l</mi><mn>2</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> to create a continuous function in compositions and temperature to calculate viscosities achieving error adjustments (%AAD) of around 1 %. Overall, the development of a new and refined model for viscosity in chlorinated brines in three-component systems, as presented in the current article, can be seen as a valuable contribution to the mining sector, offering potential benefits in terms of process optimization, resource utilization, and operational efficiency.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100162"},"PeriodicalIF":0.0,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-temperature mass spectrometric study and modeling of thermodynamic properties in the La2O3-TiO2 system

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-01-09 DOI: 10.1016/j.ctta.2025.100164

Valentina L. Stolyarova , Andrey L. Shilov , Viktor A. Vorozhtcov , Sergey I. Lopatin , Anna V. Fedorova

The vapor composition over two samples of the La₂O₃-TiO₂ system containing 50 and 90 mole % TiO₂ was explored by the high-temperature Knudsen effusion mass spectrometric method. TiO₂, TiO, and LaO species were identified in the vapor. From the measured partial pressures of the vapor species, the TiO₂ activity as a function of composition was determined at the temperatures of 2290 K and 2475 K. As a result of modeling within the generalized lattice theory of associated solutions, the La₂O₃ activity was determined. The obtained component activities and the excess Gibbs energy indicate strong negative deviations from the ideal behavior, which are illustrated by the calculated concentration dependence of the relative number of mixed bonds in the system under study.

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Chemical Thermodynamics and Thermal Analysis

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