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Computer simulation of coal organic mass structure and its sorption properties

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International Journal of Coal Science & Technology 2019年第3期6卷 438-444页

作者： yu. n. Zhuravlev A. n. Porokhnov Kemerovo State University Kemerovo Russia

Structural model of C100H79O7nS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental data for coal of different grades and its sorption properties were studied with respect to CH4, CO2 and H2O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH4 molecules consists of typical physical adsorption with oligomer formation on the pore border, physical adsorption with elements of chemical adsorption was also observed between coal and H2O molecules. Interaction between coal and H2O molecules included both physical and chemical adsorbion.

关键词： Polycyclic compounds Coal organic mass Computer simulation IR-spectra Pore structure Methane

Recovering noble metals from waste streams using porous organic frameworks for heterogeneous catalysis

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Science China Chemistry 2024年第11期67卷 3578-3587页

作者： yu Pan Michelle Åhlén Maria Strømme Chao Xu Division of nanotechnology and Functional Materials Department of Materials Science and EngineeringÅngström LaboratoryUppsala UniversityUppsala 75121Sweden State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350117China

Recovering noble metals from waste resources and incorporating them into catalysts stands out as a promising strategy for advancing sustainability within the catalysis field. This review provides a comprehensive overview of recent investigations into noble metal recovery from waste streams, specifically employing porous organic frameworks(POFs). Additionally, the study delves into the utilization of the resultant composites, enriched with noble metals, in heterogeneous catalysis. Moreover, we offer insights into the challenges faced and outline prospects for the practical implementation of extracting noble metal catalysts from waste streams using POFs, aiming to develop cost-effective, sustainable, and efficient heterogeneous catalysts.

关键词： porous organic frameworks noble metal recovery heterogeneous catalysis sustainability

Antithetical impacts of deleterious LRP1B mutations in non-squamous and squamous nSCLCs on predicting benefits from immune checkpoint inhibitor alone or with chemotherapy over chemotherapy alone: retrospective analyses of the POPLAR/OAK and CHOICE-01 trial

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Science China Life Sciences 2025年第1期 249-262页

作者： Jinliang Wang Wenyong Zhou yu Xu Jianchun Duan Qiaoxia Zhou Guoqiang Wang Leo Li Chunwei Xu Wenxian Wang Shangli Cai Zhijie Wang Jie Wang Department of Oncology The Fifth Medical Center of Chinese PLA General Hospital Department of Thoracic Surgery Shanghai Chest HospitalSchool of MedicineShanghai Jiao Tong University Burning Rock Biotech CAMS Key Laboratory of Translational Research on Lung Cancer State Key Laboratory of Molecular OncologyDepartment of Medical OncologyNational Cancer Center/National Clinical Research Center for ancer/Cancer HospitalChinese Academy of Medical Sciences and Peking Union Medical College Institute of Basic Medicine and Cancer (IBMC) Chinese Academy of Sciences Department of Clinical Trial The Cancer Hospital of the University of Chinese Academy of Sciences (Zhejiang Cancer Hospital)

In non-small cell lung cancers,the non-squamous and squamous subtypes（nsqnSCLC and sqnSCLC） exhibit disparities in pathophysiology,tumor immunology,and potential genomic correlates affecting responses to immune checkpoint inhibitor（ICI）-based *** our inhouse training cohort（n=85）,the presence of the LRP1B deleterious mutation（LRP1B-del） was associated with longer and shorter progression-free survival（PFS） on ICIs alone in nsqnSCLCs and sqnSCLCs,respectively(Pinteraction=0.008).These results were validated using a larger public ICI cohort(n=208,Pinteractionnofluorescence staining revealed an association between LRP1B-del and increased and decreased numbers of tumor-infiltrating CD8+T cells in nsqnSCLCs（P=0.040） and sqnSCLCs（P=0.014）,*** the POPLAR/OAK cohort,nsqnSCLCs with LRP1B-del demonstrated improved PFS benefits from atezolizumab over docetaxel(hazard ratio（HR）=0.70,P=0.046),whereas this benefit was negligible in those without LRP1B-del（HR=1.05,P=0.64）.Conversely,sqnSCLCs without LRP1B-del benefited more from atezolizumab（HR=0.60,P=0.002） than those with LRP1B-del（HR=1.30,P=0.31）.Consistent results were observed in the in-house CHOICE-01 cohort,in which nsqnSCLCs with LRP1B-del and sqnSCLCs without LRP1B-del benefited more from toripalimab plus chemotherapy than from chemotherapy alone(Pinteraction=0.008).This multi-cohort study delineates the antithetical impacts of LRP1B-del in nsqnSCLCs and sqnSCLCs on predicting the benefits from ICI alone or with chemotherapy over chemotherapy *** findings highlight the distinct clinical utility of LRP1B-del in guiding treatment choices for nsqnSCLCs and sqnSCLCs,emphasizing the necessity for a detailed analysis based on pathological subtypes when investigating biomarkers for cancer therapeutics.

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Influence of the safety factor profile on the particle and heat transport in the Globus-M spherical tokamak

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Plasma Science and Technology 2019年第11期21卷 1-6页

作者： A yu TELnOVA G S KURSKIEV E O KISELEV n n BAKHAREV V K GUSEV n A KHROMOV S yu MEDVEDEV V B MIInAEV I V MIROSHnIKOV M I PATROV yu V PETROV n V SAKHAROV A D SLADKOMEDOVA P B SHCHEGOLEV V V SOLOKHA V A TOKAREV S yu TOLSTYAKOV E A TUKHMEnEVA Ioffe Institute Saint-Petersburg 194021Russia Keldysh Institute Russian Academy of SciencesMoscow 125047Russia nRC'Kurchatov Institute’ Moscow 123098Russia

The advanced tokamak scenario is a promising operation scenario for ITER and fusion neutron *** this scenario the minimum value of the safety factor in the center of the plasma exceeds *** the compact spherical tokamak Globus-M,the formation of such conditions is possible with neutral beam injection at the current ramp-up *** to the slower diffusion of current inside the plasma,a zone is formed with reduced heat and particle transport across the magnetic field,which affects the temperature and density profiles of the *** leads to the peaked density profile formation and improvement of the energy confinement *** achieve a high fraction of the bootstrap current,it is necessary to increase the plasma *** the same time,the maximum allowable pressure is limited to the normalized beta limit.

关键词： advanced tokamak mode transport analysis internal transport barriers

Dirac operator on the sphere with attached wires

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Chinese Physics B 2016年第4期25卷 335-338页

作者： E n Grishanov D A Eremin D A Ivanov I yu Popov Ogarev Mordovia State University Bolshevistskaya Str. 68 Saransk Russia ITMO University Kroverkskiy pr. 49 St. Petersburg 197101 Russia

An explicitly solvable model for tunnelling of relativistic spinless particles through a sphere is suggested. The model operator is constructed by an operator extensions theory method from the orthogonal sum of the Dirac operators on a semi- axis and on the sphere. The transmission coefficient is obtained. The dependence of the transmission coefficient on the particle energy has a resonant character. One observes pairs of the Breit-Wigner and the Fano resonances. It correlates with the corresponding results for a non-relativistic particle.

关键词： Dirac operator nanostructure tunnelling solvable model

Modulation Instability of Low Frequency Whistler Waves

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Chinese Physics Letters 1997年第4期14卷 287-290页

作者： WAnG De-yu M.Raadu n.Brenning Purple Mountain Observatory Chinese Academy of SciencesNanjing 210008 Alfen Laboratory Royal Institute of TechnologyStockholmSweden

A self-focusing modulation instability of whistler wave has been investigated in the frequency region of ω_(ci)<ω<<ω_(ce).It is found that the ion term contribution should be taken into *** results show that the ne... 详细信息

A self-focusing modulation instability of whistler wave has been investigated in the frequency region of ω_(ci)nd that the ion term contribution should be taken into *** results show that the necessary condition of instability depends on the pitch angle of perturbation wave.

关键词： wave. perturbation wave

Small modifications of endo-functionalized cavities lead to large changes in molecular interaction in water

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Science China Chemistry 2025年第1期 369-376页

作者： Song-Meng Wang Hao nian Yan-Fang Wang Li-Shuo Zheng yu-Tao Zheng Yi-Wei Dong Liping Huang Xiaoping Wang Wei Jiang Liu-Pan Yang Department of Chemistry Southern University of Science and Technology School of Chemistry and Pharmaceutical Sciences State Key Laboratory for Chemistry and Molecular Engineering of Medicinal ResourcesGuangxi Normal University School of Pharmaceutical Science Hengyang Medical School University of South China

Studying molecular recognition in aqueous environments is crucial for understanding biological processes. Herein, we present a series of n-doped endo-functionalized anthracene-based cavities by introducing inward-directed pyridine units. The subtle modifications can significantly affect the binding properties of these receptors, which is similar to the mutations in biological systems. Combining theoretical calculations and molecular recognition experiments demonstrated that these “mutations” have an impact on the hydrophobicity and charge distribution of the hosts, consequently significantly influencing molecular *** is crucial for understanding the intricate mechanisms of molecular-level interactions in biological receptors.

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Evaluation on biocompatibility of biomedical polyurethanes with different hard segment contents

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Frontiers of Materials Science 2015年第4期9卷 397-404页

作者： Dai-Wei MA Rong ZHU Yi-yu WAnG Zong-Rui ZHAnG Xi n-yu WAnG State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China Biomedical Materials and Engineering Research Center of Hubei Province Wuhan University of Technology Wuhan 430070 China

In this paper, polyurethane （PU） materials with different contents of hard segment （20%, 25%, 30%） were prepared based on hexamethylene diisocyanate and polycarbonate diols by solution polymerization. The obtained polycarbonate-urethane （PCU） elastomers were characterized by very good hydrophobic property and excellent resistance to hydrolysis. Hemolysis, recalification time and platelet-rich plasma adhesion were used to evaluate the blood compatibility of the materials. L929 cells cultured with leach liquor of these PU membranes were selected to perform the cytotoxicity experiments. The results indicate that the hemolysis rates of PU membranes are all less than 5%, which can meet the requirement of the national standards for biomaterials. However, compared with 20% and 30% groups, the recalification time of the sample containing 25% hard segment is longer, while the number of platelet adhesion is less. Additionally, cells cultured in the leach liquor of PU membranes with 25% hard segment proliferated relatively more thriving, meaning that this proportion of the material has the lowest cytotoxicity.

关键词： polyurethane (PU) hydrolytic stability blood compatibility cytotoxicity

Catagenetic type of manganese ores:REE and isotope(δ^(13)C,δ^(18)O)geochemical features(on the example of the Usa deposit,Russia)

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Acta Geochimica 2024年第6期43卷 1133-1152页

作者： Vladimir n.Kuleshov Andrey yu.Bychkov Irina yu.nikolaeva Maria E.Tarnopolskaia Geological Institute Russian Academy of SciencesPyzhevskii Per.7119017 MoscowRussia Lomonosov Moscow State University Leninskie Gory1119899 MoscowRussia

Chemical(REE and major elements)and isotope(δ^(13)C,δ^(18)O)composition of carbonate manganese ores and manganese-bearing carbonates of the Usa deposit(Siberia,Russia)were *** data on the composition of REE exhibit both the distinct negative(Ce/Ce*_(PAAS)nd positive(Ce/Ce*_(PAAS)>1)cerium anomalies and the positive Eu-anomaly(Eu/Eu*_(PAAS)>1).negative Eu-anomalies are not *** contents of Mn,Fe,REE,and Ce-anomalies show a positive correlation with each ***-anomalies and the amount of manganese and REE in relation to the carbon isotope composition(δ^(13)C)show a negative relationship and indicate that oxidized carbon of organic matter played an important role in the concentration of manganese and REE in manganese *** chemical and isotope composition of examined rocks indicates on secondary formation of *** major phases and sources are distinguished in the ore-forming process characterized by diff erent chemical(REE and ore elements)and isotope composition:(i)highgrade manganese ores(with high contents of REE and light carbon isotope composition)and(ii)low-grade manganese ores(with low contents of REE and heavy carbon isotope composition).

关键词： Manganese ore REE Isotope composition Catagenesis Cambrian Siberia