Article
Chemistry, Physical
Elizabeth Rasmussen, Shashank Yellapantula, Michael James Martin
Summary: The study analyzed the flow of carbon dioxide in supercritical fluids through 99 simulations, revealing differences in computational cost and accuracy among different equations of state. The Span-Wagner equation of state was recommended for engineering design due to its higher accuracy and relatively low computational time compared to other equations of state.
JOURNAL OF SUPERCRITICAL FLUIDS
(2021)
Article
Chemistry, Multidisciplinary
Jiyu Fan, Can Huang, Hao Liu, Yu-E Yang, J. L. Sanchez Llamazares, C. F. Sanchez Valdes, Pedro Gorria, Chunlan Ma, Yan Zhu, Hao Yang
Summary: The critical behavior of single phase Y2Fe17 melt-spun ribbons with Th2Fe17-type crystal structure was studied around the transition temperature (T-C). The alloy undergoes a second-order ferromagnetic-paramagnetic phase transition at T-C = 301 K, with critical exponents beta = 0.226, gamma = 1.296, and delta = 6.804. The universality class of the critical phenomenon in the Y2Fe17 ribbons was explained using renormalization group theory approach, and first-principles calculations qualitatively explained the experimental results, confirming the strong correlation between lattice atoms and critical behavior in the magnetic intermetallic Y2Fe17.
Article
Thermodynamics
Sabrina Ladjama, Azzedine Abbaci, Aicha Rizi
Summary: This paper formulates an equation of state to predict the thermodynamic behavior of propane, taking into account the global behavior around the critical point. The equation is based on a transformation of a truncated classical Landau expansion, and can represent the properties of propane in a wide range of temperatures and densities. Comparisons with experimental data and discussions on the rectilinear diameter singularity near the critical point are also presented.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Alexander A. A. Volkov, Sergey V. V. Chuchupal
Summary: This study focuses on the thermodynamics of liquid water using a non-standard approach called the ion-molecular model. The model represents water as a dense gas consisting of neutral H2O molecules and singly charged H3O+ and OH- ions. These molecules and ions undergo thermal collisional motion and interconvert through ion exchange. The study suggests that the vibrations of an ion in a hydration shell of molecular dipoles, which is well-known to spectroscopists, play a key role in water dynamics. By incorporating this ion-molecular oscillator, an equation of state for liquid water is derived, providing analytical expressions for the isochores and heat capacity.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Hangtao Liu, Fufang Yang, Zhen Yang, Yuanyuan Duan
Summary: The crossover method is used to improve the original model's failure in describing critical enhancement. Thermodynamic properties and fluid characteristic parameters required for residual entropy scaling and critical enhancement term are derived from crossover multiparameter equation of state or crossover volume-translated Soave-Redlich-Kwong equation of state. Crossover functions based on the mode-coupling theory are used to calculate the critical enhancement effects on viscosity and thermal conductivity. The models better represent the viscosity and thermal conductivity near the critical point without compromising accuracy.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Green & Sustainable Science & Technology
Sophia Kappou, Manolis Souliotis, Spiros Papaefthimiou, Giorgos Panaras, John A. Paravantis, Evanthie Michalena, Jeremy Maxwell Hills, Andreas P. Vouros, Aikaterini Ntymenou, Giouli Mihalakakou
Summary: This paper presents an extensive analysis of the state of the art of cool pavements, including their properties, types, applications, and maintenance technologies. The research results demonstrate the significant temperature reduction potential of cool pavements in urban environments.
Article
Physics, Applied
Abdulla Rakhimov, Asliddin Khudoyberdiev, Zabardast Narzikulov, Bilal Tanatar
Summary: In this study, we address the problem of determining the critical temperature in the crossover from the Bose-Einstein condensed (BEC) phase to the normal phase by investigating the temperature dependence of magnetization in spin-gapped quantum magnets described by BEC of triplons. We used the Hartree-Fock-Bogouliubov approximation to calculate the heat capacity at constant field and the fluctuations in magnetization in a spin-gapped quantum magnet, and optimized the parameters of the triplon gas Hamiltonian. In the phase transition region, the heat capacity is smeared out due to the Dzyaloshinsky-Moriya interaction, while the sharp peak in magnetization fluctuations is identified as the critical temperature of the crossover.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Physical
Zhiyu Zhou, Jun Cai, Ying Hu
Summary: Adding an asymmetric gradient term to the Landau-Ginzburg type Hamiltonian for one-component fluids has been shown to produce the correct critical asymmetry of vapour-liquid equilibrium, with the coefficient of the gradient being related to the effective Hamiltonian and determined accordingly in this study. Through the development of a self-consistent method applied to various one-component fluid systems, the calculated results for vapour-liquid coexistence diameters and isochoric heat capacities show good agreement with simulation and experimental data. Moreover, the RG treatment yields field-mixing coefficients consistent with the classical equation of state, indicating the preservation of critical asymmetry and correct construction of the effective Hamiltonian in the calculations.
Article
Thermodynamics
Yuanlu Li, Baoqiang Yuan, Wenjing Du
Summary: This study experimentally investigated the heat transfer characteristics of supercritical CO2 based on natural circulation. The results showed that the system had excellent heat transfer capability at subcritical pressures but experienced heat transfer deterioration in the heating section at supercritical pressures, which was attributed to the transformation of the heat transfer mechanism.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Analytical
Jiawei Jiang, Shiqiang Liang, Can Ji, Longyan Wang, Chaohong Guo
Summary: In this study, a heat exchanger with a spiral channel is analyzed using ANSYS CFX software to investigate the influence of cooling pressure, mass flux and channel radius of CO2 on heat transfer. The results show that cooling pressure, mass flux and channel radius of CO2 have significant effects on the heat transfer coefficient, while water mass flux has a minor effect.
Article
Thermodynamics
Marika Yokota, Sota Goto, Itaru Tsukushi
Summary: In this study, we investigated the relationship between the absolute configurational entropy of TMCD and temperature. We calculated the configurational entropy by subtracting the heat capacity due to lattice vibrations and intramolecular vibrations from the measured heat capacity above the glass-transition temperature. The configurational heat capacity was fitted using both a power law and a logarithmic function based on Landau's critical-point theory. The results showed that the configurational entropy increases gradually with increasing temperature. The temperature at which the configurational entropy vanishes (TK) for TMCD was found to be between 280 K and 298 K, which is about 50 K lower than the glass-transition temperature and consistent with expectations.
THERMOCHIMICA ACTA
(2023)
Article
Mechanics
Zi-Yu Liu, Lin Chen, Haisheng Chen
Summary: The research explores the behavior of CO2 fluid near the pseudo-critical line through molecular dynamics simulation, revealing regularity and characteristics different from the conventional phase-analogy method.
Article
Chemistry, Physical
Zufar Zaripov, Ruslan R. Nakipov, Farid M. Gumerov, Ilmutdin M. Abdulagatov
Summary: The isobaric heat capacity of hexadecane was measured using a differential scanning calorimeter, and the second temperature derivatives of specific volume, enthalpy, and entropy as a function of temperature and pressure were calculated.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Wei Wei, Wenjie Sun, Yue Sun, Yongqiang Pan, Gangjian Jin, Feng Yang, Yueying Li, Zengwei Zhu, Yuefeng Nie, Zhixiang Shi
Summary: The recently discovered superconductivity in infinite-layer nickelates with similar characteristics to cuprates provides new possibilities for exploring the pairing mechanism of high-temperature superconductors. Through the study of high-quality La0.8Sr0.2NiO2 thin films, it was confirmed that these nickelates have a high upper critical field and the transition from two-dimensional to three-dimensional superconductivity as temperature decreases. The abnormal upturning behavior observed at low temperatures was found to be universal and independent of film quality and rare-earth elements.
Article
Thermodynamics
Bowen Sheng, Yanxing Zhao, Xueqiang Dong, Han Yan, Quan Zhong, Jingzhou Wang, Jun Shen, Maoqiong Gong
Summary: A simple corresponding state equation was proposed in this work to predict compressed liquid isochoric heat capacity, with constant coefficients determined by regression of experimental data. Compared to existing equations, this proposed equation is slightly less accurate but simpler in form, and has been validated with good agreement.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2021)
Article
Thermodynamics
J. N. Zappey, E. E. Moore, O. Benes, J. -c. Griveau, R. J. M. Konings
Summary: In this study, the heat properties of technetium metal were measured and analyzed using various thermal measurement methods, including its superconductivity, zero-degree Debye temperature, electronic heat capacity coefficient, and the standard entropy of the superconducting state.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Pengshuai Zhang, Jixiu Deng, Xiaoyu Jiang, Liang Xu, Yu Huang, Han Sun, Mi Gao, Xianghan Wang, Yulong Gao, Kangning Fan, Lu Zhang, Shuoye Yang
Summary: In this study, the solubility of daminozide in twelve neat solvents was determined using the gravimetrical method. Various models were employed to analyze the experimental solubility, and the miscibility of daminozide in the selected solvents was discussed based on Hansen solubility parameters. The results showed that the dissolution mechanism of daminozide in all solvents was entropy-driven.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Jinju Ma, Hao Wu, Dongxu Yi, Wei Liu, Xinding Yao, Tao Li, Baozeng Ren
Summary: In this study, the solubility and compatibility of Agomelatine in different solvents were investigated through experimental and simulation methods. The results showed that Agomelatine forms more stable hydrogen bonds with alcohol solvents compared to other ester solvents. Additionally, the study analyzed the acidity and basicity characteristics of Agomelatine as well as the reasons for differences in solubility.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Angelica V. Sharapova, Marina V. Ol'khovich, Svetlana V. Blokhina
Summary: This study determined the key physico-chemical properties of cardiovascular carvedilol (CVD) in terms of solubility and distribution coefficients in modeling solvents and biphasic systems. The results showed that the solubility of CVD varied significantly depending on the solvent and pH conditions, and the dissolution process deviated from ideality in saturated solutions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Wenxi Song, Na Wang, Mingzhe Tan, Meng Wang, Xin Huang, Ting Wang, Hongxun Hao
Summary: The solubility and thermodynamic behavior of climbazole in different solvents were investigated in this study. The results showed that solubility is influenced by temperature and solvent properties. Furthermore, the solvent effect was evaluated and the molecular mechanism behind the solubility behavior was revealed using solvation energy relationship models and molecular simulation methods.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yuqi Su, Weijie Jia, Junshuai Chen, Songtao Cao, Maogang He, Ying Zhang
Summary: This paper presents a novel measurement method based on the finite volume method (FVM) for measuring the concentration-dependent mutual diffusion coefficient D(C) in binary solution. The measurement principle was derived by integrating Fick's second law and establishing discretization equation. The method was validated through experiments and a semi-empirical correlation was built to study the temperature and concentration influences on the diffusion coefficient D.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Bo Tang, Xiaoyu Yao, Xueqiang Dong, Bowen Sheng, Yanxing Zhao, Jun Shen, Maoqiong Gong
Summary: In this study, metal-bellows variable volumetry was used to measure the saturated vapor pressures and critical parameters of R1234ze(Z) and R1336mzz(Z). New vapor pressure correlations were formulated based on the obtained data. The low uncertainties of the measured values indicate the reliability and reproducibility of the data. The results provide important thermophysical data for the use and optimization of R1234ze(Z) and R1336mzz(Z) in HTHP systems.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Vivek Pathania, Ankita Garg, Navneet Kaur, Neha
Summary: The interaction between Isoniazid and beta-cyclodextrin in solutions was investigated to understand the molecular interactions between different components. The results showed that the interaction between Isoniazid and beta-cyclodextrin affected the volume and compressibility of the solutions, and the hydration behavior of Isoniazid in the solutions was influenced by the cosolvent.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Mauricio Vega-Teijido, Marc E. Segovia, Martina Kieninger, Oscar N. Ventura
Summary: A composite chemical model, SVECV-f12, has been developed to accurately reproduce barrier heights of hydrocarbon species. The model successfully corrects systematic errors between experimental and theoretical values and is used for predicting formation enthalpies and hydrogenation/isomerization enthalpies.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kemal Ozcan, Aylin Boztepe, Erdog an Tarcan, Cagatay Tasdemirci
Summary: In this study, the enthalpy of combustion of methane, the main component of natural gas, was measured using a reference gas calorimeter. The experimental results were compared with the values specified in ISO 6976:2016. The average enthalpy of combustion was determined as -55518.2 kJ kg-1 with an error of 0.2%.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kouki Mekaru, Takuto Miyagi, Ayaka Mishima, Isami Uehara, Ryo Ohmura, Keita Yasuda
Summary: This study investigated the four-phase equilibrium conditions of carbon dioxide + cyclopentane double clathrate hydrate forming systems coexisting with sodium chloride aqueous solution or pure water. The results showed that the double clathrate hydrate is more thermodynamically stable than simple clathrate hydrates under a given sodium chloride concentration.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yameng Wan, Xiaoqiang Gao, Ruiai Wang, Fanfan Li, Yanxun Li, Haixia He
Summary: This study evaluated the solubility of Iminostilbene (IMB) in twelve organic solvents and found that the solubility increased with temperature and showed a specific order in different solvents. The analysis of molecular interactions and solubility parameters provided insights into the dissolution behavior. The UNIQUAC model was used to fit the solubility data, and the thermodynamic properties of the mixing and dissolution processes were thoroughly evaluated.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yinan Liu, Mingcheng Li, Chunying Zhu, Xiqun Gao, Youguang Ma
Summary: This study successfully prepared amine-based functionalized deep eutectic solvents and investigated the effects of solvent composition, water content, and temperature on the properties of the solvent through density and viscosity measurements. The results contribute to a better understanding of hydration and intermolecular interactions in deep eutectic solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Correction
Thermodynamics
Deepak Parmar, Kavitha Kumari, Naveen Kumar, Manju Rani, Mustapha Sahal, Sanjeev Maken
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Ruslan N. Nagrimanov, Aliya R. Ibragimova, Boris N. Solomonov
Summary: In this study, the heats of solution of hydrocarbons and alcohols with 2-methyltetrahydrofuran are systematically analyzed. Structure-property relationships are developed to calculate the enthalpy of solvation of aliphatic alcohols in 2-methyltetrahydrofuran. Specific interactions in the alcohol-2-methyltetrahydrofuran systems are determined to better understand intermolecular interactions in 2-methyltetrahydrofuran solutions. This research provides valuable insights into the properties and energies of these interactions, facilitating the transition to more environmentally friendly solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)