JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2024
·
IF 2
Yanfei Sun,Yuan Gao,Ziping Yin,Zuoxin Liu,Xianxiong Chen,Yu Zhang,Jun Luo
For solid-state energetic materials, it might be able to exist in different crystal structures, which is well-known as polymorphism. Different polymorphs of the crystals exhibit different physiochemical properties, such as solubility, dissolution rate, morphology, etc. In this work, the solid–liquid phase equilibrium of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane form α (α-HMX) over various temperature ranges (298.15 to 358.15 K) was experimentally determined using the dynamic method in 12 pure solvents, including acetone, pyridine, acetic acid, 2-butanone, cyclopentanone, acetonitrile, methyl acetate, ethyl acetate, isopropyl acetate, ethyl acetoacetate, methyl propyl ketone, and dimethyl sulfoxide (DMSO), at atmospheric pressure. The experimental results indicate that the solubility of α-HMX increases with increasing temperature in all test solvents. The experimental solubility data were correlated with four thermodynamic models, which are the modified Apelblat equation, the λh equation, the Wilson model, and the NRTL model. In addition, the dissolution thermodynamic properties, such as the enthalpy, entropy, and Gibbs free energy change, were also calculated with the experimental data and NRTL model. All of these results lay the foundation for the study of preparation and phase transformation of different crystal forms of HMX and provide guidance for designing suitable crystallization methods in different solvents.
研究领域:
化学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2020
·
IF 2.888
Jiao Sha,Zidan Cao,Zibo Huang,Yi Gong,Yameng Wan,Renren Sun,Haixia He,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
The equilibrium solubility and thermodynamic properties of busulfan in fifteen organic single solvents were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K (except DMSO at 298.15–323.15 K) and p = 101.3 kPa. It can be found that the mole fraction solubility of busulfan increases apparently with the augmented experimental temperature. The solubility of busulfan in single solvents exhibits the following order from maximum to minimal at 303.15 K: NMP (4.870e−2) > DMSO (4.591e−2) > DMF (3.966e−2) > methyl acetate (4.502e−3) > 2-methoxyethanol (3.105e−3) > ethyl acetate (2.090e−3) > n-propyl acetate (1.367e−3) > 2-ethoxyethanol (1.280e−3) > n-butyl acetate (9.618e−4) > 2-propoxyethanol (6.930e−4) > 2-butoxyethanol (5.219 e−4) > methanol (3.787e−4) > ethanol (1.423e−4) > n-propanol (6.680e−5) > n-butanol (6.350e−5). The maximum value in busulfan solubility profile is related to DMSO at 323.15 K ( x 1 = 1.035 e−1) and the minimum one is obtained for n-butanol (6.800e−6, T = 278.15 K). The results of using KAT-LSER model to study the solvent effect of busulfan solubility in fifteen single solvents show that solute-solvent interactions are principally attributed to the dipolarity/polarizability interaction and the hydrogen bonding basicity. And then, the determined solubility values of busulfan have been fitted to five widely used thermodynamic models, namely, λh, modified Apleblat, NRTL, NRTL-SAC and UNIQUAC models. The calculated results via the five models were all consistent with the solubility values, indicating that all models could provide high fitting accuracy. Moreover, according to the results of apparent thermodynamic properties calculated by Van’t Hoff equation, it can be stated that the dissolution process of busulfan in all selected solvents is recorded as an endothermic, non-spontaneous process driven by entropy.
研究领域:
化学工程
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物理化学
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药学
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2021
·
IF 3.178
Huimin Niu,Zidan Cao,Xiaoqing Yang,Jiao Sha,Yu Li,Tao Li,Baozeng Ren
The solubility of riluzole in ethanol, n-propanol, n-butanol, n-pentanol, acetone, n-propyl acetate, n-amyl acetate, isopropyl acetate, N, N-dimethylacetamide (DMAC), 2-methoxyethanol, 2-propoxyethanol and acetonitrile was determined by laser detection under the external conditions of 278.15–323.15 K and 0.1 MPa. The experimental results imply that the solubility of riluzole in selected solvents is positively correlated with the temperature. The measured data was correlated with five thermodynamic models, including modified Apelblat model, λ h model, NRTL model, UNIQUAC model, and Two-Suffix Margules model. And the best correlation was found in the modified Apelblat model. The solubility sequence of riluzole in selected solvents was analyzed by Hansen solubility parameter (HSP) which was calculated by using group contribution method. Meanwhile, the influence of solute–solvent interaction on the solubility of riluzole was investigated by using molecular dynamics simulation and solvent effect model (KAT-LSER model). Also, the dissolution thermodynamic properties of the dissolution process were computed and discussed via Van't hoff model. The results show that the solvent has a notable effect on the dissolution behavior of riluzole and this is an entropy-driven and endothermic process.
研究领域:
药物化学
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物理化学
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热力学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
Journal of the Australian Ceramic Society
·
2024
·
IF 1.8
Wang Xingguo,Li Xin,Chen Bin,Tang Jian,Chang Shilun,Xu Chen
The reaction mechanism of TiB 2 synthesized by carbothermal reduction is unclear due to a lack of thermodynamic research. In this work, the phase diagrams of TiO 2 -B 2 O 3 -C system were analyzed at a large temperature range (900–1800 °C), illustrating that Ti 4 O 7 , Ti 3 O 5 , and TiC were the main intermediate products. According to the Gibbs free energy minimum principle, the synthesis pathways of the main intermediate products and the target product TiB 2 were discussed, respectively. Based on the thermodynamic research, the reaction mechanism of TiO 2 -B 2 O 3 -C system was proposed and verified by experimental research at 900–1500 °C. X-ray-pure TiB 2 powder was synthesized at 1500 °C for 30 min and the possible reaction mechanism could be divided into three stages: TiO 2 (anatase)→TiO 2 (rutile)→Ti 3 O 5 , TiC →TiB 2 .
研究领域:
材料科学
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2016
·
IF 2.196
Hao Wu,Jingkang Wang,Yanan Zhou,Nannan Guo,Qi Liu,Shuyi Zong,Ying Bao,Hongxun Hao
The solubility of ethyl vanillin (EVA) in eight pure solvents were determined in different temperature ranges from (273.15 to 318.15) K by a static analytical method. In the temperature ranges investigated, it was found that the solubility of EVA in all the selected solvents increased with the rising of temperature. Furthermore, four thermodynamic models were used to correlate the experimental solubility data and the calculation results showed that selected models can be used to correlate the solubility data with satisfactory accuracy. Finally, the dissolution thermodynamic properties, including dissolution Gibbs energy, dissolution enthalpy and dissolution entropy of EVA in the eight selected solvents were calculated.
研究领域:
物理化学
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2016
·
IF 2.196
Lejun Feng,Danxing Zheng,Weijia Huang
In this work, three new working pairs, {fluoroethane (HFC161) + dimethylether tetraethylene glycol (DMETEG)}, {HFC161 + dimethylether triethylene glycol (DMETrEG)} and {HFC161 + dimethylether diethylene glycol (DMEDEG)}, are proposed for absorption power cycle. The working pairs are assessed from both thermodynamics and thermokinetic perspective. By combining the microcalorimetry and isothermal synthesis methods, an experimental apparatus was developed to simultaneously obtain the microcalorimetry and vapour–liquid equilibrium data. Then, the solubility and absorption enthalpy data of the three new working pairs were sync-measured at 303.15 K by this sync-measurement experimental apparatus. The thermodynamics data indicated that the affinities of the three working pairs increased from strong to weak in the following order: HFC161 + DMETEG > HFC161 + DMETrEG > HFC161 + DMEDEG. Then the thermokinetic parameters of the absorption rate constant and activation energy were analysed based on the thermokinetic experiment at (303.15, 313.15, 323.15, and 333.15) K. As a result, the affinities of the three working pairs are consistent with the previous thermodynamics study. In addition, the intermolecular interactions within the three systems were analysed according to the intermolecular hydrogen bonds; overall, the (HFC161 + DMETEG) system is considered to be the potential option for applications.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
Foods
·
2023
·Vol. 12
·期 12
·2424
·
IF 5.2
Yang Zhao,Xinrui Li,Shuo Guo,Jingwen Xu,Yan Cui,Mingzhu Zheng,Jingsheng Liu
Xylanases are the preferred enzymes for the extracting of oligosaccharides from wheat bran. However, free xylanases have poor stability and are difficult to reuse, which limit their industrial application. In the present study, we covalently immobilized free maleic anhydride-modified xylanase (FMA-XY) to improve its reusability and stability. The immobilized maleic anhydride-modified xylanase (IMA-XY) exhibited better stability compared with the free enzyme. After six repeated uses, 52.24% of the activity of the immobilized enzyme remained. The wheat bran oligosaccharides extracted using IMA-XY were mainly xylopentoses, xylohexoses, and xyloheptoses, which were the β-configurational units and α-configurational units of xylose. The oligosaccharides also exhibited good antioxidant properties. The results indicated that FMA-XY can easily be recycled and can remain stable after immobilization; therefore, it has good prospects for future industrial applications.Keywords:immobilized enzymes;kinetics;thermodynamics;wheat bran;oligosaccharide
研究领域:
生物化学
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酶学
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食品科学
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热力学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2019
·
IF 2.298
Yong-Sheng Xu,Xin Liu,Kang-Kang Pei,Rui-Xiong Zhao,Guo-Liang Zhang,Qing Xia,Feng-Bao Zhang
The solubilities of naphthalene in decalin, octane, dodecane, dichloromethane, trichloromethane, carbon tetrachloride, 1,2-dichloroethane, o-dichlorobenzene, 1-octanol, 2-octanone, 4-methyl-2-pentanone, and benzene were measured by a dynamic method over the temperature range of 279 to 330 K at atmospheric pressure. By comparison, the experimental results indicated that the molality solubility in dichloromethane reached maximum at certain temperature. Then, the Apelblat equation, the λh equation, the Wilson equation, and the nonrandom two liquid (NRTL) equation were used to correlate the experimental data. The NRTL equation was regarded as the effective model for all the solvents. Finally, the mixing properties were also calculated based on the NRTL equation. All these data were particularly instructive for the process of recycling naphthalene.
研究领域:
物理化学
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化工过程
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
·
IF 2.196
Jinbo Ouyang,Bing Na,Guoxuan Xiong,Li Xu,Tianxiang Jin
The solubility of benzophenone in various pure solvents, including water, ethanol, 1-propanol, isopropanol, methanol, 1-butanol, isobutanol, 1-octanol, acetonitrile, acetone, ethyl acetate, and methyl acetate, has been measured at temperatures between 278.15 and 318.15 K by a gravimetric method under atmospheric pressure. The solubility obtained in the selected pure solvents increases with the increasing temperature. Several thermodynamic models, including the modified Apelblat model, NRTL model, and Wilson model, were applied to correlate the measured solubility. It was found that the correlated results of the three models were in good agreement with the experimental results. In addition, the dissolution thermodynamic properties of benzophenone in the pure solvents were determined.
研究领域:
物理化学
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
·
2017
·Vol. 164
·期 12
·H828
·
IF 3.259
Jianhua Zhang,Zongru Li,Qingshan Fu,Yongqiang Xue,Zixiang Cui
Metal nanoparticles electrodes present great difference in electrochemical thermodynamics compared with corresponding bulk electrodes, which depends on the size of nanoparticles that construct the electrodes. However, it remains unclear about the influences of particle size on electrochemical thermodynamics of the electrodes. Herein, the size-dependence of electrochemical thermodynamic functions of metal nanoparticles electrodes was deduced theoretically. Experimentally, taking copper nanoparticles electrode as an example, the standard electrode potentials, the temperature coefficients, and the thermodynamic functions of electrode reaction were obtained by determining the electrode potentials of the electrodes constructed by copper nanoparticles with different sizes at different temperatures. Both the theoretical and the experimental results indicate that with the particle size of metal nanoparticles decreasing, the standard electrode potential and surface tension decreases, while the temperature coefficient, the molar reaction Gibbs energy, enthalpy and entropy increase. Moreover, all these physical quantities are linearly related with the reciprocal of particle radius when the radius exceeds 10 nm. Meanwhile, we also found that the influence regularities of particle size on electrochemical thermodynamic functions of metal nanoparticles electrodes are quite opposite to those of oxide nanoparticles electrodes, which is attributed to the nanoparticles being reactant or product in an electrode reaction.
研究领域:
物理化学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
Materials Today Sustainability
·
2021
·
IF 4.524
Q. Zhang,H. Yan,Z. Zhang,J. Luo,N. Yin,Z. Tan,Q. Shi
Fatty alcohols (FAs) have been widely studied as typical phase-change materials for their high latent heat, low undercooling, non-toxicity, and low cost in thermal energy storage applications. The thermal properties, especially the heat capacity, play a vital role in designing-related energy storage techniques. However, there are few studies on the thermal properties of FAs systematically investigated in a wide temperature region, which greatly limit their application in thermal energy storage field. In this study, the thermal properties of even-numbered FAs (C 12 H 25 OH-C 18 H 37 OH), such as thermal stability, thermal conductivity , phase transition temperature, and enthalpy have been systematically investigated using a combination of various thermal analysis and calorimetry methods. The corresponding thermodynamic functions such as the standard molar heat capacity , entropy, and enthalpy at 273.15 K and 0.1 MPa have been calculated based on the heat capacity curve fitting. Most importantly, the heat capacities of 1-tetradecanol and 1-hexadecanol are reported for the first time in the wide temperature range of 1.9–370 K. Furthermore, by fitting the heat capacities of FAs, a function of molar heat capacities ( C p ) related to the number of carbon atoms ( n ) and temperature ( T ) has been established, which can express the heat capacity of FAs between C 12 H 25 OH and C 22 H 45 OH reasonably in the temperature region of 50–240 K. This work provides accurate and systematic thermodynamic data of FA samples for the future study on their thermodynamic property and related processing design of thermal energy storage application.
研究领域:
材料科学
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2020
·
IF 2.369
Jingping Sun,Long Wang,Shuaiwei Ding,Xiaobo Sun,Li Xu
The solubility of bisphenol A in 14 different pure solvents (N,N-dimethylformamide, formamide, acetone, 1,4-dioxane, cyclohexanone, ethyl acetate, methyl acetate, acetonitrile, ethanol, methanol, 1-propanol, 1-butanol, 2-propanol, and 2-butanol) was measured at T = (273.15–313.15) K under atmospheric pressure using a laser dynamic method. The experimental data of bisphenol A were correlated by modified Apelblat equation, λh equation, nonrandom two-liquid model and Wilson model, and the fitting results showed that the modified Apelblat equation gave the best correlation with the experimental results. The thermodynamic functions of bisphenol A in 14 pure solvents, such as dissolution enthalpy (ΔmixH), Gibbs energy (ΔmixG), and dissolution entropy (ΔmixS), were obtained from the Wilson model. The results of the ΔmixG < 0 and ΔmixH < 0 indicated that the dissolution process of bisphenol A in selected solvents was exothermic and spontaneous. The values of γ1∞ and γ1 were not close, indicating that bisphenol A in selected solvent solution systems was nonideal.
研究领域:
物理化学
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热力学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）