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Fischer-Tropsch Reaction Kinetics of Cobalt Catalyst in Supercritical Phase

Journal of Natural gas Chemistry 2007年第2期16卷 115-120页

作者： Abdullah Irankhah Ali Haghtalab Ebrahim Vasheghani Farahani Kambiz Sadaghianizadeh department of Chemical Engineering Tarbiat Modarres UniversityP.O.Box 14115-111TehranIran department of gas research Research Institute of Petroleum IndustryP.O.Box 18745-4163TehranIran

Fischer-Tropsch synthesis under supercritical phase condition was examined in a continuous and a high-pressure fixed bed reactor by employing a cobalt catalyst （Co-Ru/γ-Al2O3）. An integral reactor model involving Fischer-Tropsch reaction kinetics in the supercritical fluid n-hexane was used to describe the overall performance. On the basis of Langmuir-Hinshelwood-Hougen-Watson （LHHW） model, the reaction rate constants were obtained for the rate equations of CO conversion to CH4 formation under supercritical conditions.

关键词： Fischer-Tropsch synthesis supercritical phase n-hexane kinetics cobalt

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Benchmarking graph neural networks for materials chemistry

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npj Computational Materials 2021年第1期7卷 739-746页

作者： Victor Fung Jiaxin Zhang Eric Juarez Bobby G.Sumpter Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTNUnited States Computer Science and Mathematics Division Oak Ridge National LaboratoryOak RidgeTNUnited States

Graph neural networks(GNNs)have received intense interest as a rapidly expanding class of machine learning models remarkably well-suited for materials *** date,a number of successful GNNs have been proposed and demonstrated for systems ranging from crystal stability to electronic property prediction and to surface chemistry and heterogeneous ***,a consistent benchmark of these models remains lacking,hindering the development and consistent evaluation of new models in the materials ***,we present a workflow and testing platform,MatDeepLearn,for quickly and reproducibly assessing and comparing GNNs and other machine learning *** use this platform to optimize and evaluate a selection of top performing GNNs on several representative datasets in computational materials *** our investigations we note the importance of hyperparameter selection and find roughly similar performances for the top models once *** identify several strengths in GNNs over conventional models in cases with compositionally diverse datasets and in its overall flexibility with respect to inputs,due to learned rather than defined *** several weaknesses of GNNs are also observed including high data requirements,and suggestions for further improvement for applications in materials chemistry are discussed.

关键词： field chemistry intense

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Molten Salts Strategy for the Synthesis of CoP Nanoparticles Entrapped,N,P co-Doped Mesoporous Carbons as Electrocatalysts for Hydrogen Evolution

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Chemical research in Chinese Universities 2022年第1期38卷 237-242页

作者： XU Jing MIAO Sijia TANG Duihai ZHANG Wenting ZHAO Zhen QIAO Zhen-An Institute of Catalysis for Energy and Environment College of Chemistry and Chemical EngineeringShenyang Normal UniversityShenyang 110034P.R.China State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of ChemistryJilin UniversityChangchun 130012P.R.China

Amolten salt process was developed to prepare CoP nanoparticles(NPs) embedded, N,P co-doped carbons with the combination of hand milling and high temperature carbonization. The characterization results implied that the as-prepared samples possessed mesoporous structures. Moreover, the mass ratios of the precursors affected the crystalline structures and the porosities of the final electrocatalysts. The as-prepared catalysts exhibited excellent electrocatalytic performances towards hydrogen evolution reaction(HER) under acidic and alkaline conditions. The as-prepared samples were designed as GxMyCoz, where x, y and z meant the amounts of glucose, melamine and CoCl2, respectively. The optimum sample of G6.0M2.0Co5.0 showed the best HER property with a low onset overpotential and a small Tafel slope, as well as excellent electrocatalytic stability.

关键词： CoP nanoparticle Mesopore N P co-doped carbon Hydrogen evolution reaction Molten salt

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Inverse design of two-dimensional materials with invertible neural networks

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npj Computational Materials 2021年第1期7卷 1822-1830页

作者： Victor Fung Jiaxin Zhang Guoxiang Hu P.Ganesh Bobby G.Sumpter Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Computer Science and Mathematics Division Oak Ridge National LaboratoryOak RidgeTN 37831USA department of Chemistry and Biochemistry Queens College of the City University of New YorkQueensNY 11367USA

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials ***,thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging *** tackle this problem,we propose an inverse design framework(MatDesINNe)utilizing invertible neural networks which can map both forward and reverse processes between the design space and target *** approach can be used to generate materials candidates for a designated property,thereby satisfying the highly sought-after goal of inverse *** then apply this framework to the task of band gap engineering in two-dimensional materials,starting with MoS_(2).Within the design space encompassing six degrees of freedom in applied tensile,compressive and shear strain plus an external electric field,we show the framework can generate novel,high fidelity,and diverse candidates with near-chemical *** extend this generative capability further to provide insights regarding metal-insulator transition in MoS_(2)which are important for memristive neuromorphic applications,among *** approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.

关键词： properties inverse satisfying

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Rheology of diluted and semi-diluted partially hydrolyzed polyacrylamide solutions under shear:Experimental studies

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Petroleum 2017年第2期3卷 258-265页

作者： Rui Zhang Xianru He Shuwei Cai Kun Liu State Key Laboratory of Oil and gas Reservoir Geology&Exploitation College of Materials Science and EngineeringSouthwest Petroleum UniversityChengdu 610500PR China Institut für Physik Universit€at RostockAlbert-Einstein-Str.23-2418051 RostockGermany Geological research Institute of Shengli Oil Field Sinopec.Ltd Corp.Dongying 257015PR China

Rheological properties of hydrolyzed polyacrylamide(HPAM)solutions were measured in oscillatory and flow *** oscillatory shear the storage and loss moduli increased as the concentrations of the solutions increased,but they decreased as salinity *** relaxation spectra were plotted using the Kontogiorgos *** shown in the relaxation spectra,the number of density of segmental units increased at first and then the peaks shifted and split into several as the concentration *** salinity increasing,the number of motion units increase and the peaks of segmental units became *** flow shear tests,the curves of viscosity versus shear rate were fitted by a power law *** result showed that the flow behavior index decreased with increasing concentration,while it generally increased with increasing of ***,the first normal stress difference increased as the concentration was increased,while it decreased as the salinity was *** first normal stress differences measured by the rheometer were compared with the first normal stress differences calculated by the Laun equation and the results showed that Laun equation deviates the experimental results.

关键词： Polymer oil displacement agents Hydrolyzed polyacrylamide(HPAM) Viscoelasticity Rheology First-normal stress

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Partnership for eXtreme Xtallography (PX^(2))—A state-of-the-art experimental facility for extreme-conditions crystallography: A case study of pressure-induced phase transition in natural ilvaite

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Matter and Radiation at Extremes 2022年第2期7卷 62-71页

作者： Jingui Xu Dongzhou Zhang Sergey N.Tkachev Przemyslaw K.Dera School of Ocean and Earth Science and Technology Hawai’i Institute of Geophysics and PlanetologyUniversity of Hawai’i at ManoaHonoluluHawaii 96822USA Center for Advanced Radiation Sources University of ChicagoChicagoIllinois 60437USA

Single-crystal x-ray diffraction(SCXRD)is an important tool to study the crystal structure and phase transitions of crystalline materials at elevated *** Partnership for eXtreme Xtallography(PX^(2))program at the GSECARS 13-BM-C beamline of the Advanced Photon Source aims to provide state-of-the-art experimental capabilities to determine the crystal structures of materials under extreme conditions using ***^(2) provides a focused x-ray beam(12318μm^(2))at a monochromatic energy of 28.6 ***-pressure SCXRD experiments are performed with a six-circle diffractometer and a Pilatus3 photon-counting detector,facilitated by a membrane system for remote pressure control and an online ruby fluorescence system for pressure *** efficient,high-quality crystal structure determination at PX^(2) is exemplified by a study of pressure-induced phase transitions in natural ilvaite[CaFe^(2+)_(2 )Fe^(3+)Si_(2)O_(7)O(OH),P2_(1)/a space group].Two phase transitions are observed at high *** SCXRD data confirm the already-known ilvaite-I(P2_(1)/a)→ilvaite-II(Pnam)transformation at 0.4(1)GPa,and,a further phase transition is found to occur at 22.8(2)GPa where ilvaite-II transforms into ilvaite-III(P2_(1)/a).The crystal structure of the ilvaite-III is solved and refined in the P2_(1)/a space *** addition to the ilvaite-I→ilvaite-II→ilvaite-III phase transitions,two minor structural modifications are observed as discontinuities in the evolution of the FeO6 polyhedral geometries with pressure,which are likely associated with magnetic transitions.

关键词： phase extreme transitions

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