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hydrogen solubility prediction for diesel molecules based on a modified Henry equation

Petroleum Science 2022年第1期19卷 363-374页

作者： Run Guo Xiang Bai Yang Lu Lin-Zhou Zhang Xing-Ying Lan Zhen-Tao Chen Quan Shi Suo-Qi Zhao State Key Laboratory of Heavy Oil Processing&Petroleum Molecular Engineering Center(PMEC) China University of PetroleumBeijing 102249People's Republic of China

Diesel hydrotreatment removes heteroatoms and polycyclic aromatics in diesel in the presence of highpressure hydrogen gas.The hydrogen solubility is the basis for hydrogen consumption prediction and process design/optimization.In the presented study,we established a method to predict the hydrogen solubility of diesel molecules and mixture.A modified Henry equation was proposed to illustrate the hydrogen solubility variation among the temperature and pressure.The parameters of the modified Henry equation for typical molecules were regressed from literature data.Then we established an empirical correlation between the parameter and the structure and property of molecules.The method was then combined with a molecular-level compositional model to accurately predict the hydrogen solubility in diesel,illustrating the validity of the method.

关键词： Diesel hydrotreatment hydrogen solubility Modified henry equation Molecular-level compositional model

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hydrogen solubility in Liquid and Solid Pure Aluminum—Critical Review of Measurement Methodologies and Reported Values

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Materials Sciences and Applications 2022年第4期13卷 158-212页

作者： Prince N. Anyalebechi School of Engineering Grand Valley State University Grand Rapids MI USA

Reliable information on the solubility of hydrogen in aluminum and its alloys is critical to the effort of the aluminum industry to control and ameliorate the usually deleterious effects of hydrogen on the properties and performance of pure aluminum and aluminum alloy products. Unfortunately, there is a significant disparity between published values of hydrogen solubility in pure aluminum and aluminum alloys. This is because the measurement of the extremely low soluble hydrogen concentration in aluminum and its alloys is experimentally difficult. Also, the reproducibility, accuracy, and reliability of the hydrogen solubility values are very sensitive to the measurement techniques, test conditions, chemical composition, and state of the aluminum sample. Thus, no serious discussion of the reliability of reported values of hydrogen solubility in aluminum and its alloys can be undertaken without a critical assessment of the fundamental principles of the experimental techniques used in the determination of the reported values. In this article, a critical review of the fundamental principles of the experimental techniques used in the measurement of hydrogen solubility in liquid and solid pure aluminum and aluminum alloys is presented. In addition, the reliability and possible accuracy of reported values of hydrogen solubility in solid and liquid pure aluminum are critically assessed. Empirical equations for calculating hydrogen solubility in liquid and solid pure aluminum as a function of temperature and pressure, derived from the most reliable sets of data are recommended. At 101.3 kPa (1 atm.) hydrogen partial pressure, the most reliable values of hydrogen solubility at the melting point (833 K) of pure aluminum are 0.71 cm3/100g (i.e., 6.32 × 10-5 wt.% H) and 0.043 cm3/100g (i.e., 3.81 × 10-6 wt.% H), in the liquid and solid state, respectively. So, the partition coefficient of hydrogen in pure aluminum is 0.061.

关键词： hydrogen solubility Sieverts’ Isotherm Van’t Hoff Isobaric Relationship Pure Aluminum

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solubility study of hydrogen in direct coal liquefaction solvent based on quantitative structure–property relationships model

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Chinese Journal of Chemical Engineering 2023年第12期64卷 250-258页

作者： Xiao-Bin Zhang A.Rajendran Xing-Bao Wang Wen-Ying Li State Key Laboratory of Clean and Efficient Coal Utilization Taiyuan University of TechnologyTaiyuan 030024China College of Chemical Engineering and Technology Taiyuan University of TechnologyTaiyuan 030024China Department of Chemistry Mepco Schlenk Engineering College(Autonomous)Sivakasi 626005Tamil NaduIndia

Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature and pre-hydrogenation of the DCLS are critical steps.Therefore,studying the dissolution of hydrogen in DCLS under liquefaction conditions gains importance.However,it is difficult to precisely determine hydrogen solubility only by experiments,especially under the actual DCL conditions.To address this issue,we developed a prediction model of hydrogen solubility in a single solvent based on the machine-learning quantitative structure–property relationship(ML-QSPR)methods.The results showed that the squared correlation coefficient R^(2)=0.92 and root mean square error RMSE=0.095,indicating the model’s good statistical performance.The external validation of the model also reveals excellent accuracy and predictive ability.Molecular polarization(a)is the main factor affecting the dissolution of hydrogen in DCLS.The hydrogen solubility in acyclic alkanes increases with increasing carbon number.Whereas in polycyclic aromatics,it decreases with increasing ring number,and in hydrogenated aromatics,it increases with hydrogenation degree.This work provides a new reference for the selection and proportioning of DCLS,i.e.,a solvent with higher hydrogen solubility can be added to provide active hydrogen for the reaction and thus reduce the hydrogen pressure.Besides,it brings important insight into the theoretical significance and practical value of the DCL.

关键词： hydrogen solubility Liquefied solvents Predictive model Density generalized function theory Quantitative structure-property relationship

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hydrogen absorption properties of amorphous(Ni0.6Nb0.4-yTay)100-xZrx membranes

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Progress in Natural Science:Materials International 2017年第1期27卷 126-131页

作者： O.Palumbo F.Trequattrini N.Pal M.Hulyalkar S.Sarker D.Chandra T.Flanagan M.Dolan A.Paolone CNR-ISC U.O.S. La Sapienza Department of Physics Sapienza University of Rome Department of Chemical and Materials Engineering University of Nevada 4. Department of Chemistry University of Vermont 5. CSIRO QCAT Energy 1 Technology CourtPullenvale

Ni based amorphous materials have great potential as hydrogen purification membranes. In the present work the melt spun(Ni;Nb;Ta;);Zr;with y=0, 0.1 and x=20, 30 was studied. The result of X-ray diffraction spectra of the ribbons showed an amorphous nature of the alloys. Heating these ribbons below T hydrogen atmosphere（1-10 bar）, the amorphous structure was retained. The crystallization process was characterized by differential thermal analysis and the activation energy of such process was obtained. The hydrogen absorption properties of the samples in their amorphous state were studied by the volumetric method,and the results showed that the addition of Ta did not significantly influence the absorption properties, a clear change of the hydrogen solubility was observed with the variation of the Zr content. The values of the hydrogenation enthalpy changed from;7 k J/mol for x=30 to;k J/mol for x=20. The analysis of the volumetric data provides the indications about the hydrogen occupation sites during hydrogenation, suggesting that at the beginning of the absorption process the deepest energy levels are occupied, while only shallower energy levels are available at higher hydrogen content, with the available interstitial sites forming a continuum of energy levels.

关键词： Amorphous Ni based alloy ribbons High temperature X-ray diffraction DTA Activation energy Crystallization temperature hydrogen solubility

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INTERNAL FRICTION IN Zr and Zr ALLOYS

INTERNAL FRICTION IN Zr and Zr ALLOYS

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第十届全国固体内耗与力学谱及其应用学术会议

作者：潘正良 Retired from Atomic Energy of Canada Limited Chalk River Laboratories

Alloys based on zirconium（Zr） have been selected as core components materials of various nuclear reactors because of a combination of the lowest neutron capture cross-section and good mechanical properties. The safety of nuclear reactors partially depends on the fitness service of these Zr-alloy components. Multidisciplinary techniques in materials science have been applied to investigate the relationship between mechanical properties and microstructures in Zr-alloys. One of techniques is internal friction studies which can explore the crystalline defects and their interactions. The presentation gives an overview on some internal friction phenomena due to phase transformation, point defects, grain boundary, dislocations and hydrogen in pure Zr and Zr-alloys with a hexagonal close-packed（hcp） crystalline structure. Because of the interest from the nuclear industry, more discussions focus on the behaviors of hydrogen in commercial Zr-alloys. A dislocation internal friction peak associated with the misfit dislocations during hydride precipitation in Zr-2.5Nb+H was observed. Experiments performed in our laboratory have confirmed that an internal friction peak in δ-hydride of Zr H1.5 should be attributed to the relaxation of a pair of hydrogen atoms in hcp lattice. Relaxation parameters of the peak were determined and thus the relaxation is equivalent to Zener Relaxation in fcc metals. Phase transformation internal friction peaks due to hydride dissolution during heating and precipitation during cooling were observed in pure Zr+H. These peaks have been verified to be responsible to knee points in the curves of elastic modulus versus temperature, therefore, the knee point has been used to determine the terminal solid solubility（TSS） of hydrogen in commercial Zr-alloys.

关键词： internal friction point defects Zr Zr-alloys Zr-hydride hydrogen solubility

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