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Chinese journal of Chemical Engineering 2022年第2期35卷 25-34页

作者： Cuiting Yang Bowen Wu Zewei Liu Guang Miao Qibin Xia Zhong Li michael j.janik Guoqing Li jing Xiao School of Chemistry and Chemical Engineering South China University of TechnologyGuangzhou 510640China Department of Chemical Engineering Pennsylvania State UniversityPA 16802USA

Ultra-deep desulfurization of transformer oil is of great demand among power *** this work,the effective and deep removal of various types of organosulfurs,including mercaptan,sulfide and disulfide via catalytic adsorptive desulfurization(CADS)using bifunctional Ti-based adsorbent is *** to adsorptive desulfurization(ADS),dramatically improvement of the organosulfur uptakes were achieved under CADS *** equilibrium adsorption capacity at 5 μg∙g^(-1) S reached up to 15.7,33.4,11.6 and 11.9 mg∙g^(-1) for propyl mercaptan(n-PM),dimethyl sulfide(DMS),di-t-butyl disulfide(DTBDS)and dibenzyl disulfide(DBDS),which was 262,477,97 and 128 times to that of ADS process,respectively,and was the highest among the reported desulfurization ***,it achieved superior breakthrough capacity of 2050,530 and 210 ml F·(g A)^(-1) at the breakthrough S concentration of 1 μg∙g^(-1) of the commercial transformer oil S containing 10,50 and 150 μg∙g^(-1),*** effectiveness of CADS is associated to the transformation of sulfur species to higher polar sulfonic species with the assistance of mild oxidant,which can be readily captured by silanol groups on SiO2 through Hbonding *** excellent recyclability of the adsorbent can be realized through solvent washing or oxidative air *** work provides an effective and economic approach for the elimination of trace amount of mercaptan,sulfide and disulfide from transformer oil.

关键词： Adsorption Catalysis Selectivity Ultra-deep desulfurization Transformer oil

Influence of metal nuclearity and physicochemical properties of ceria on the oxidation of carbon monoxide

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Chinese journal of Catalysis 2020年第6期41卷 951-962页

作者： Linxi Wang Shyam Deo Kerry Dooley michael j.janik Robert M.Rioux Department of Chemical Engineering The Pennsylvania State UniversityUniversity ParkPA 16801 USA Department of Chemistry The Pennsylvania State UniversityUniversity ParkPA 16801 USA Department of Chemical Engineering Louisiana State UniversityBaton RougeLA 70803 USA

The redox properties of ceria make it suitable as a catalyst or support in oxidation ***-supported transition metal nanoparticles or isolated single atoms provide a metal-support interface that reduces the energy cost to remove interfacial oxygen atoms,providing active oxygen species that can participate in Mars van Krevelen oxidation *** oxidation is a key probe reaction to test the reducibility of ceria-supported catalysts and is also practically important in the elimination of CO at relatively low temperatures in various *** oxidation of CO(PROX)in excess H2 controls the CO concentration to ultra-low levels to prevent poisoning of hydrogen oxidation *** reactivity of catalysts in CO oxidation and selectivity towards CO over H2 in PROX is dependent on the type and dispersion of metal species,the structural and chemical properties of Ce O2,and the synthetic preparation methods of the *** this review,we summarize recently published works on catalytic CO oxidation and PROX reactions on ceria-supported metal nanoparticles and single *** summarize the reactivity on different supported metals,and on different Ce O2 surfaces with the same *** summarize the most likely reaction mechanisms as suggested by density functional theory *** factors contributing to selectivity towards CO oxidation in PROX reactions on various supported metals are also discussed.

关键词： Ceria CO oxidation Metal nanoparticles Single atoms Preferential oxidation of CO Metal nuclearity

The ReaxFF reactive force-field: development, applications and future directions

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npj Computational Materials 2016年第1期2卷 202-215页

作者： Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad junkermeier Roman Engel-Herbert michael j janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin Department of Chemical Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Mechanical and Nuclear Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Computer Science and Engineering PurdueWest LafayetteINUSA Department of Materials Science and Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Computer Science and Engineering Michigan State UniversityEast LansingMIUSA Center for Molecular Modeling(CMM) Ghent UniversityZwijnaardeBelgium

The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material *** based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a ***,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger *** methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive *** ReaxFF method was developed to help bridge this *** the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM *** article provides an overview of the development,application,and future directions of the ReaxFF method.

关键词： properties directions bonding

Catalytic adsorptive desulfurization of mercaptan, sulfide and disulfide using bifunctional Ti-based adsorbent for ultra-cleanoil

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Influence of increasing numbers of RE-inverters on the powerquality in the distribution grids： A PQ case study of arepresentative wind turbine and photovoltaic system

中国化学工程学报（英文版） 2022年第2期

作者： Cuiting Yang Bowen Wu Zewei Liu Guang Miao Qibin Xia Zhong Li michael j.janik Guoqing Li jing Xiao

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Frontiers in Energy 2017年第2期11卷 155-167页

作者： Przemyslaw janik Grzegorz KOSOBUDZKI Harald SCHWARZ Brandenburg University of Technology 01968 Cottbus-SenflenbergGermany Department of Electrical Engineering Wroclaw University of Scienceand Technology 50-370 Wroclaw Poland Department for Energy Distribution and High Voltage Engineering Brandenburg University of Technology 01968 Cottbus-SenftenbergGermany

This paper presents the selected power quality (PQ) indicia of a wind generator and a photovoltaic installation considered to be the representative of medium voltage and low voltage distribution grids. The analysis of measured values suggests that the decrease in PQ is a case of specific combination of distributed generation, grid parameters and load behaviour. Modern generators have a limited impact on PQ. On the other hand, fluctuations in power generation are regarded as an emerging PQ indicator. The growing number of distributed renewable installations causes stochastic, variable, and hardly predictable power flows in the distribution grid. The nature of fluctuations in wind and solar generation is different. In both cases, new indexes for the quantification of fluctuations are needed and are yet not standardised. Proper assessment of these fluctuations enables definition of useful fluctuation limits and rules for optimal storage system integration.

关键词： power quality harmonics sags photovoltaic(PV) system doubly feed induction generator (DFIG) inverters

Atomic Force Microscope with an Adjustable Probe Direction and Integrated Sensing and Actuation

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Nanomanufacturing and Metrology 2022年第2期5卷 139-148页

作者： janik Schaude Tino Hausotte Chair of Manufacturing Metrology Friedrich-Alexander-Universität Erlangen-NürnbergNägelsbachstr.2591052ErlangenGermany

This article presents the application and evaluation of a cantilever with integrated sensing and actuation as part of an atomic force microscope(AFM)with an adjustable probe direction,which is integrated into a nano measuring machine(NMM-1).The AFM,which is operated in closed-loop intermittent contact mode,is based on two rotational axes that enable the adjustment of the probe direction to cover a complete *** axes greatly enlarge the metrology frame of the measuring system by materials with a comparatively high coefficient of thermal expansion,which ultimately limits the achievable measurement uncertainty of the measuring ***,to reduce the thermal sensitivity of the system,the redesign of the rotational kinematics is ***,in this article,some preliminary investigations on the application of a self-sensing cantilever with an integrated micro heater for its stimulation will be *** previous investigations,a piezoelectric actuator has been applied to stimulate the ***,the removal of the piezoelectric actuator,which is enabled by the application of a cantilever with an integrated micro heater,promises an essential simplification of the sensor ***,in the future it might be possible to use materials with a low coefficient of thermal expansion,which are often difficult to machine and therefore only allow for rather simple ***,because of the creepage of piezoelectric actuators,their removal from the metrology frame might lead to improved metrological *** will be shown,there are no significant differences between the two modes of ***,the redesigned rotational system will be based on the cantilever with integrated sensing and actuation.

关键词： Atomic force microscopy Tilting AFM Piezoresistive cantilever Self-actuated cantilever Nano measuring machine

H-ZSM-5分子筛催化4-MBP与甲醇甲基化的反应机理(英文)

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物理化学学报 2015年第1期31卷 56-66页

作者：李玲玲 janik j.michael 聂小娃宋春山郭新闻辽宁科技学院冶金工程学院辽宁本溪117004 大连理工大学化工学院精细化工国家重点实验室PSU-DUT联合能源研究中心辽宁大连116024 宾夕法尼亚州立大学能源与矿物工程系能源研究所 PSU-DUT联合能源研究中心美国宾夕法尼亚16802 宾夕法尼亚州立大学化学工程系美国宾夕法尼亚16802 佐治亚理工学院化学与生物工程学院美国亚特兰大30332-0100

4,4'-二甲基联苯(4,4'-DMBP)是生产高性能聚合物材料的重要前驱体,可以通过4-甲基联苯(4-MBP)甲基化制得.本文采用"our own-N-layered integrated molecular orbital+molecular mechanics"(ONIOM)和密度泛函理论(DFT)方法研究H-ZSM-5分子筛孔内4-MBP和甲醇择形甲基化的反应机理,考虑了分步和协同反应机理.分步机理的活化能低于协同机理.在两种反应机理中,4,4'-DMBP为动力学优先生成产物.过渡态择形的特征也使甲基化更容易生成4,4'-DMBP.在分子筛孔内,4-MBP异构化生成3-甲基联苯(3-MBP)的反应被抑制.在分子筛外表面,4-MBP异构化生成3-MBP比甲基化反应更有动力学优势,导致4,4'-DMBP选择性降低.对外表面进行改性将会抑制4-MBP异构化反应,并使反应在分子筛孔内进行,因此可以提高4,4'-DMBP的选择性.H-ZSM-5催化择形和非择形反应的计算结果与实验现象一致.

关键词： ONIOM 甲基化甲醇 4-MBP H-ZSM-5

H-ZSM-5催化甲苯与碳酸二甲酯和甲醇甲基化的反应机理(英文)

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物理化学学报 2013年第7期29卷 1467-1478页

作者：李玲玲 janik j.michael 聂小娃宋春山郭新闻大连理工大学化工学院精细化工国家重点实验室 PSU-DUT联合能源研究中心辽宁大连116024 宾夕法尼亚州立大学能源与矿物工程系能源研究所 PSU-DUT联合能源研究中心宾夕法尼亚州立大学化学工程系俄亥俄州立大学化工与生物分子工程系

对二甲苯是重要的石油化工产品之一,可以通过甲苯甲基化生产.本文采用"ourown-N-layered integrated molecular orbital+molecular mechanics"(ONIOM)和密度泛函理论(DFT)结合的方法,计算了H-ZSM-5催化甲苯与碳酸二甲酯(DMC)和甲醇甲基化反应机理.考察了反应物吸附和产物脱附.描述了主要的中间物种和过渡态的结构.用计算的速率常数来估计甲苯甲基化反应的动力学活性.H-ZSM-5催化的甲苯与DMC和甲醇甲基化的机理不同.甲苯和DMC甲基化包括DMC完全解离,接着甲基化生成二甲苯异构体.相比而言,在甲苯甲基化反应中,甲醇作为甲基化试剂的活性比DMC更好.甲苯和甲醇甲基化的分步反应路径和联合反应路径的本征活化能相似.在773K,分步反应路径的速率常数比联合反应路径更高.在甲苯和这两种试剂甲基化的反应中,生成对二甲苯为动力学优先,而间二甲苯为能量最低产物.我们的计算结果和实验观察到的现象一致.

关键词：密度泛函理论 ONIOM 甲苯甲基化碳酸二甲酯甲醇 H-ZSM-5

利用强子探针研究奇特原子核的点质子分布半径及强子探针效应

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Science Bulletin 2024年第11期69卷 1647-1652页

作者：张寂潮孙保华 Isao Tanihata Rituparna Kanungo Christoph Scheidenberger Satoru Terashima 王枫 Frederic Ameil joel Atkinson Yassid Ayyad Soumya Bagchi Dolores Cortina-Gil Iris Dillmann Alfredo Estradé Alexey Evdokimov Fabio Farinon Hans Geissel Giulia Guastalla Rudolf janik Satbir Kaur Ronja Knöbel jan Kurcewicz Yury Litvinov Michele Marta Magdalena Mostazo Ivan Mukha Chiara Nociforo Hooi jin Ong Stephane Pietri Andrej Prochazka Branislav Sitar Peter Strmen Maya Takechi junki Tanaka jossitt Vargas Helmut Weick john Stuart Winfield School of Physics Beihang UniversityBeijing 100191China Research Center for Nuclear Physics(RCNP) Osaka UniversityOsaka 567-0047Japan Astronomy and Physics Department Saint Mary’s UniversityHalifax B3H 3C3Canada TRIUMF Vancouver V6T 4A3Canada GSI Helmholtzzentrum für Schwerionenforschung Darmstadt D-64291Germany justus-Liebig University Gießn 35392Germany Helmholtz Research Academy Hesse for FAIR(HFHF) GSI Helmholtz Center for Heavy Ion ResearchGießn 35392Germany Universidad de Santiago de Compostela Santiago de Compostella E-15706Spain Department of Physics Indian Institute of Technology(Indian School of Mines)Dhanbad 826004India Faculty of Mathematics and Physics Comenius UniversityBratislava 84215Slovakia Department of Physics and Atmospheric Science Dalhousie UniversityHalifax B3H 4R2Canada

We report the charge-changing cross sections(σ_(cc))of 24 p-shell nuclides on both hydrogen and carbon at about 900A MeV,of which^(8,9)Li,^(10–12)Be,^(10,14,15)B,^(14,15,17–22)N and^(16)O on hydrogen and^(8,9)Li on carbon are for the first *** from the data set,we found a new and robust relationship between the scaling factor of the Glauber model calculations and the separation energies of the nuclei of interest on both *** allows us to deduce proton radii(R_p)for the first time from the cross sections on *** identical R_p values are deduced from both target data for the neutron-rich carbon isotopes;however,the R_p from the hydrogen target is systematically smaller in the neutron-rich nitrogen *** calls for further experimental and theoretical investigations.

关键词： Exotic nuclei Nuclear size Reaction cross section Glauber model Radioactive ion beam

Beyond direct neighbourhood effects: higher-order interactions improve modelling and predicting tree survival and growth

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National Science Review 2021年第5期8卷 38-47页

作者： Yuanzhi Li Margaret M.Mayfield Bin Wang junli Xiao Kamil Kral David janik jan Holik Chengjin Chu Department of Ecology State Key Laboratory of BiocontrolSchool of Life SciencesSun Yat-sen University Guangxi Key Laboratory of Plant Conservation and Restoration Ecology in Karst Terrain Guangxi Institute of BotanyGuangxi Zhuang Autonomous Region and Chinese Academy of Sciences Department of Silviculture Faculty of Forestry and Wood TechnologyMendel University in Brno School of Biological Sciences The University of Queensland Department of Forest Ecology Silva Tarouca Research Institute

It is known that biotic interactions are the key to species coexistence and maintenance of species *** studies focus overwhelmingly on pairwise interactions between organisms, ignoring complex higher-order interactions(HOIs). In this study, we present a novel method of calculating individual-level HOIs for trees, and use this method to test the importance of size-and distance-dependent individual-level HOIs to tree performance in a 25-ha temperate forest dynamic plot. We found that full HOI-inclusive models improved our ability to model and predict the survival and growth of trees, providing empirical evidence that HOIs strongly influence tree performance in this temperate forest. Specifically, assessed HOIs mitigate the competitive direct effects of neighbours on survival and growth of focal trees. Our study lays a foundation for future investigations of the prevalence and relative importance of HOIs in global forests and their impact on species diversity.

关键词： pairwise interactions indirect interactions density-dependent size- and distance-dependent Zofin Forest Dynamic Plot