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Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

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npj Computational Materials 2023年第1期9卷 2137-2146页

作者： Adam Carlsson Johanna Rosen Martin Dahlqvist Materials Design Department of PhysicsChemistryand Biology(IFM)Linköping UniversitySE-58183 LinköpingSweden

A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal *** atomic positions combined should result in a system located in,or close to,an energy ***,designing low-energy structures may be a challenging task when prior knowledge is scarce,specifically for large multi-component systems where the degrees of freedom are close to *** this paper,we propose a method for identification of low-energy crystal structures within multi-component systems by combining cluster expansion and crystal structure predictions with density-functional theory *** structure prediction searches are applied to the Mo_(2)AlB_(2) and Sc2AlB_(2) ternary systems to identify candidate structures,which are subsequently used to explore the quaternary(pseudo-binary)(Mo_(x)Sc_(1–x))2AlB_(2) system through the cluster expansion formalism utilizing the ground-state search ***,we show that utilizing low-energy structures found within the cluster expansion ground-state search as seed structures within crystal structure predictions of(Mo_(x)Sc_(1–x))2AlB_(2) can significantly reduce the computational *** this combined approach,we not only correctly identified the recently discovered Mo_(4/3)Sc_(2/3)AlB_(2) i-MAB phase,comprised of in-plane chemical ordering of Mo and Sc and with Al in a Kagomélattice,but also predict additional low-energy structures at various *** result demonstrates that combining crystal structure prediction with cluster expansion provides a path for identifying low-energy crystal structures in multi-component systems by employing the strengths from both frameworks.

关键词： structure cluster crystal

Potassium ions and cyano group modified g-C3N4 for effective generation of H2O2 through two-electron oxygen reduction

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Science China Chemistry 2025年第1期68卷 192-200页

作者： Dongying Wang Shulan Pu Yongmin Chen Ke Lei Yujie Duan Linjiao Mao Xuhui Zeng Xi Luo Yuntao Zhang Yuqin Dong Jin Zhong Zhang Yan Sun School of Mechanical Engineering Chengdu University Department of Chemistry and Biochemistry University of California

Potassium ions （K+） doped graphitic carbon nitride （g-C3N4） was prepared by a thermal etching method using potassium hydroxide （KOH） as an ion *** transform infrared spectroscopy （FTIR） and X-ray photoelectron spectroscopy （XPS）results showed that the generation of the cyano group was detected while introducing K+.Under simulated sunlight irradiation,the sample with a K+doping amount of 10%showed the highest hydrogen peroxide （H2O2） generation rate of2,140.2μmol *** apparent quantum yield （AQY） at 400 nm and the solar-to-chemical conversion （SCC） are 4.35%and1.23%,respectively.K+acted as a bridge between g-C3N4layers,which enhanced charge transfer ***,the cyano group enhanced the adsorption capacity of protons （H+） and promoted the yield of *** catalyst exhibited excellent photocatalytic stability based on four-cycle *** addition,a mechanism study showed that superoxide radicals （·O2-）were the most important active species in the reaction *** production of H2O2was achieved through consecutive single-electron *** study deepens the understanding of the oxygen reduction reaction process and opens up a new venue for improving H2O2generation.

关键词： photocatalysis hydrogen peroxide oxygen reduction reaction potassium doping cyano group

Higher platelet P-selectin in male patients with inflammatory bowel disease compared to healthy males

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World Journal of Gastroenterology 2006年第8期12卷 1270-1272页

作者： J Patrik Fgerstam Per A Whiss Division of Radiology Department of Medicine and CareFaculty of Health SciencesLinkping UniversityLinkpingSweden Division of Pharmacology Department of Medicine and CareFaculty of Health SciencesLinkping UniversityLinkpingSweden

AIM： To observe if the total amount of platelet P-selectin （tP-selectin） in patients with inflammatory bowel disease （IBD） was related to disease entity or activity, 5-aminosalicylic acid （5-ASA） medication or gender. METHODS： tP-selectin was measured by immunoassay in seventeen IBD patients and twelve healthy controls. RESULTS： Compared to controls, there was no difference of tP-selectin in patients related to disease entity or activity and 5-ASA medication. When the groups were split according to gender the male patient group showed higher levels of tP-selectin compared to male controls （153 ng/mL vs 94 ng/mL, P〈 0.05）. CONCLUSION： Increased tP-selectin levels may alter the inflammatory response and susceptibility to thromboembolic disease. As previously shown with soluble P-selectin, tP-selectin shows gender dependent differences important to consider in future studies.

关键词： Platelet P-selectin Inflammatory bowel disease 5-aminosalicylic acid Gender

Real-time performance of DAE and ODE based estimators evaluated on a diesel engine

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Science China(Information Sciences) 2018年第7期61卷 27-39页

作者： Erik H?CKERDAL Erik FRISK Lars ERIKSSON Scania CV AB Vehicular Systems Link?ping University

Computation and sampling time requirements for real-time implementation of observers is studied. A common procedure for state estimation and observer design is to have a system model in continuous time that is converted to sampled time with Euler forward method and then the observer is designed and implemented in sampled time in the real time system. When considering state estimation in real time control systems for production there are often limited computational resources. This becomes especially apparent when designing observers for stiff systems since the discretized implementation requires small step lengths to ensure stability. One way to reduce the computational burden, is to reduce the model stiffness by approximating the fast dynamics with instantaneous relations, transforming an ordinary differential equations(ODE)model into a differential algebraic equation(DAE) model. Performance and sampling frequency limitations for extended Kalman filter(EKF)'s based on both the original ODE model and the reduced DAE model are here analyzed and compared for an industrial system. Furthermore, the effect of using backward Euler instead of forward Euler when discretizing the continuous time model is also analyzed. The ideas are evaluated using measurement data from a diesel engine. The engine is equipped with throttle, exhaust gas recirculation(EGR), and variable geometry turbines(VGT) and the stiff model dynamics arise as a consequence of the throttle between two control volumes in the air intake system. The process of simplifying and modifying the stiff ODE model to a DAE model is also discussed. The analysis of the computational effort shows that even though the ODE, for each time-update, is less computationally demanding than the resulting DAE, an EKF based on the DAE model achieves better estimation performance than one based on the ODE with less computational effort. The main gain with the DAE based EKF is that it allows increased step lengths without degrading the

关键词： estimation learning DAE ODE EKF observability real-time

Conducting Polymer-Based e-Refinery for Sustainable Hydrogen Peroxide Production

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Energy & Environmental Materials 2024年第2期7卷 334-342页

作者： Zhixing Wu Penghui Ding Viktor Gueskine Robert Boyd Eric Daniel G■owacki Magnus Odén Xaνier Crispin Magnus Berggren Emma M.Björk Mikhail Vagin Nanostructured Materials Department of PhysicsChemistry and Biology(IFM)Linköping UniversitySE 58183LinköpingSweden Laboratory of Organic Electronics Department of Science and Technology(ITN)Linköping UniversitySE 60174NorrköpingSweden

Electrocatalysis enables the industrial transition to sustainable production of chemicals using abundant precursors and electricity from renewable ***-centralized production of hydrogen peroxide(H_(2)O_(2))from water and oxygen of air is highly desirable for daily life and *** report an effective electrochemical refinery(e-refinery)for H_(2)O_(2)by means of electrocatalysis-controlled comproportionation reaction(2_(H)O+o→2HO),feeding pure water and oxygen *** nickel(Ⅱ)oxide(NiO)was used as electrocatalyst for oxygen evolution reaction(OER),producing oxygen at the *** polymer poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)(PEDOT:PSS)drove the oxygen reduction reaction(ORR),forming H_(2)O_(2)on the *** reactions were evaluated in both half-cell and device *** performance of the H_(2)O_(2)e-refinery,assembled on anion-exchange solid electrolyte and fed with pure water,was limited by the unbalanced ionic *** of the operation conditions allowed a conversion efficiency of 80%.

关键词： conducting polymer hydrogen peroxide nickel(Ⅱ)oxide oxygen evolution reaction oxygen reduction reaction

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Novel fabrication of soft microactuators with morphological computing using soft lithography

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Microsystems & Nanoengineering 2019年第1期5卷 217-226页

作者： Manav Tyagi Jingle Pan Edwin W.H.Jager Sensor and Actuator Systems Department of PhysicsChemistryand Biology(IFM)Linköping UniversityLinköping 58183Sweden

A simple and cost-effective method for the patterning and fabrication of soft polymer microactuators integrated with morphological computation is *** microactuators combine conducting polymers to provide the actuation,with spatially designed structures for a morphologically controlled,user-defined *** lithography is employed to pattern and fabricate polydimethylsiloxane layers with geometrical pattern,for use as a construction element in the *** microactuators could obtain multiple bending motions from a single fabrication process depending on the morphological pattern defined in the final *** of fabricating via conventional photolithography route,which involves multiple steps with different chromium photomasks,this new method uses only one single design template to produce geometrically patterned layers,which are then specifically cut to obtain multiple device *** desired design of the actuator is decided in the final step of *** resulting microactuators generate motions such as a spiral,screw,and tube,using a single design template.

关键词： lithography template pattern

Channel pruning on frequency response

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Science China(Information Sciences) 2025年第1期68卷 159-170页

作者： Hang LIN Yifan PENG Lin BIE Chenggang YAN Xibin ZHAO Yue GAO School of Software Tsinghua University School of Automation Hangzhou Dianzi University

Network pruning has a significant role in reducing network parameters and accelerating the inference time of the network. Some existing methods prune the network based on the frequency of the data, and finally obtain a sub-network with high accuracy. However, according to our experimental analysis, different frequencies of information in the data contribute differently to the accuracy of the model, and using this information directly for pruning without making a selection will lead to incorrect results. We believe that pruning should retain the convolutional kernels in the network that process important information, while those kernels that process unimportant information should be removed. In this paper, we first investigate the meaning of each frequency band information in the spectrum and their contribution to the prediction accuracy of the network,and according to these results, we propose a new pruning method based on frequency response(PFR). Our PFR finds and removes the convolutional kernels in the network that specialize in processing unimportant information, resulting in a compact neural network model. PFR obtains significant experimental results on different datasets, for example, a 56.0% raduction of float points operations(FLOPs) on Res Net-50 and only 0.37% of Top-1 accuracy degradation on the Image Net dataset.

关键词： deep learning model compression filter pruning channel pruning frequency response

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Si-C Foam Porous-Medium Combustion Power-Generation System for Low-Calorific-Value Biomass Syngas

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Journal of Thermal Science 2025年第1期34卷 206-222页

作者： YANG Jianwen CHEN Wei CAO Bingwei LIU Xinhui LI Hang College of Mechanical and Aerospace Engineering Jilin University School of Mechanical and Vehicle Engineering Changchun University

Syngas produced from the gasification of organic feedstocks from biomass is one of the clean and sustainable sources of *** advantages of simple access and renewability of biomass energy can meet the energy needs of temporary power *** study presents a biomass power-generation system for vehicular *** biomass and a free-piston Stirling engine generator（FPSEG） as the primary material and prime mover,respectively,biomass energy is converted into electricity by combusting the syngas to heat the *** and key parameter design for biomass gasification and thermoelectric conversion systems within a power generation system were performed.A porous medium area was constructed using Si-C foam ceramics to obtain an energy-conversion experimental *** effects of bed height,porosity,porous-region diameter,and air-intake conditions on the power-generation performance were investigated,and optimisations were performed for the thermoelectric conversion *** rate of increase during FPSEG power generation first increased and then decreased with increasing bed height,peaking at a bed height of 40 *** increasing porous-region diameter accelerated FPSEG power generation,whereas porosity changes in the porous media did not significantly affect the rate of change during FPSEG power *** increasing air intake,the rate of increase during power generation first increased and then *** maximum change rate and the highest thermoelectric conversion efficiency of the power-generation system occurred at 9.5 m3/h and 6.5 m3/h（～45.1%）air intakes,*** the thermal inertia and combustion structure of the thermoelectric conversion system significantly increased the power-generation rate of the system,with 1.8 W/s being observed at a 9.7 m3/h air intake.

关键词： biomass combined heat and power (CHP) gasification porous media combustion power generation

Molecule doping enables high-quality perovskite junctions for all-perovskite tandem solar cells

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National Science Review 2024年第7期11卷 69-70页

作者： Lingeswaran Arunagiri Feng Gao Department of Physics Chemistry and Biology(IFM) Link?ping University

The maximum theoretical power conversion efficiency(PCE) for single-junction solar cells based on the Shockley-Queisser(S-Q) model is 33.7% for an optimal bandgap(Eg) of 1.34 eV under 1-sun illumination [1]. Multijunction(tandem) solar cells present a realistic option for overcoming the S-Q limit and achieving efficiency of >40%due to decreased thermalization loss in tandem configuration [2].

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