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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： Hwanyeol Park Yunseok kim Seulwon Choi Ho Jun kim Department of Display Materials Engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea Department of Mechanical Engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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The Effects of Accumulated Short Bouts of Mobile-Based Physical Activity Programs on Depression,Perceived Stress,and Negative Affectivity among College Students in South Korea:Quasi-Experimental Study

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International Journal of Mental Health Promotion 2024年第7期26卷 569-578页

作者： Ye Hoon Lee Yonghyun Park hyungsook kim Division of Global Sport Industry Hankuk University of Foreign StudiesGyeonggi-doRepublic of Korea Department of Data Science Hanyang UniversitySeoulRepublic of Korea hy Digital Healthcare Center Hanyang UniversitySeoulRepublic of Korea

Regular physical activity(PA)is known to enhance multifaceted health beneﬁts,including both physical and mental ***,traditional in-person physical activity programs have drawbacks,including time constraints for busy *** evidence suggests positive impacts on mental health through mobile-based physical activity,effects of accumulated short bouts of physical activity using mobile devices are ***,this study aims to investigate these effects,focusing on depression,perceived stress,and negative affectivity among South Korean college ***-six healthy college students were divided into the accumulated group(n=23,female=47.8%)and control group(n=23,female=47.6%).The accumulated group engaged in mobile-based physical activity,following guidelines to accumulate a minimum of two times per day and three times a *** were divided into short bouts,ensuing each bout lasted at least 10 *** control group did not engage in any speciﬁc physical *** data analysis involved comparing the scores of the intervention and control groups using several statistical techniques,such as independent sample t-test,paired sample t-tests,and 2(time)×2(group)repeated measures analysis of *** demographic characteristics at the pre-test showed no statistically signiﬁcant differences between the *** accumulated group had signiﬁcant decreases in depression(t_(40)=2.59,p=0.013,Cohen’s D=0.84)and perceived stress(t_(40)=2.06,p=0.046,Cohen’s D=0.56)from the pre-to *** control group exhibited no statistically signiﬁcant differences in any ***,there were signiﬁcant effects of time on depression scores(F1,36=4.77,p=0.036,η_(p)^(2)=0.12)while signiﬁcant interaction effects were also observed for depression(F_(1,36)=6.59,p=0.015,η_(p)^(2)=0.16).This study offers informative insights into the potential advantages of mobile-based physical activity programs with accumulated periods for enhancing mental health

关键词： Depressive symptoms mental health mobile intervention short term exercise stress

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A Study on the Effects of the Intake Port Configurations on the Swirl Flow Generated in a Small D.I. Diesel Engine

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Journal of Thermal Science 2014年第3期23卷 297-306页

作者： Yungjin kim Yongtaek Han Kihyung Lee Department of Mechanical Engineering Hanyang University

This paper investigates the effect of intake port configuration on the swirl that is generated within a direct injection(D.I.) diesel engine. The in-cylinder flow characteristics are known to have significant effects on fuel-air mixing, combustion, and emissions. To clarify how to intensify the swirl flow, a swirl control valve(SCV) and a bypass were selected as design parameters for enhancing the swirl flow. The optimal intake port shape was also chosen as a parameter needed to efficiently generate a high swirl ratio. The results revealed that a key factor in generating a high swirl ratio was to control the intake airflow direction passing through the intake valve seat. Further, the swirl intensity was influenced by changing the distance between the helical and tangential ports, and the swirl flow was changed by the presence of a bypass near the intake valve seat. Additionally, the effect of intake port geometry on the in-cylinder flow field was investigated by using a laser sheet visualization method. The experimental results showed a correlation of swirl ratio and mass flow rate. In addition, we found that employing the bypass was an effective method to increase swirl ratio without sacrificing mass flow rate.

关键词： helical intake port ISM(impulse swirl meter) swirl ratio intake flow rate PIV(particle image ve-locimetry) HSDI(high speed direct injection)

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Constructing confidence intervals of extreme rainfall quantiles using Bayesian,bootstrap,and profile likelihood approaches

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Science China(Technological Sciences) 2016年第4期59卷 573-585页

作者： CHEN Si LI YaXing SHIN JiYae kim TaeWoong department of civil and environmental engineering hanyang universitySeoul 133-791Korea department of electronics&communication engineering hanyang universityAnsan 426-791Korea department of civil and environmental engineering hanyang universityAnsan 426-791Korea

hydrological risk is highly dependent on the occurrence of extreme *** fact has led to a wide range of studies on the estimation and uncertainty analysis of the *** most cases,confidence intervals(CIs)are constructed to represent the uncertainty of the *** the accuracy of CIs depends on the asymptotic normality of the data and is questionable with limited observations in practice,a Bayesian highest posterior density(HPD)interval,bootstrap percentile interval,and profile likelihood(PL)interval have been introduced to analyze the uncertainty that does not depend on the normality ***,comparison studies to investigate their performances in terms of the accuracy and uncertainty of the estimates are *** addition,the strengths,weakness,and conditions necessary for performing each method also must be ***,in this study,test experiments with simulations from varying parent distributions and different sample sizes were ***,applications to the annual maximum rainfall(AMR)time series data in South Korea were *** districts with 38-year(1973–2010)AMR observations were fitted by the three aforementioned methods in the *** both the experimental and application results,the Bayesian method is found to provide the lowest uncertainty of the design level while the PL estimates generally have the highest accuracy but also the largest *** bootstrap estimates are usually inferior to the other two methods,but can perform adequately when the distribution model is not heavy-tailed and the sample size is *** distribution tail behavior and the sample size are clearly found to affect the estimation accuracy and *** study presents a comparative result,which can help researchers make decisions in the context of assessing extreme rainfall uncertainties.

关键词： Bayesian bootstrap profile likelihood confidence interval frequency analysis

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Sex disparity in viral load, inflammation and liver damage in transgenic mice carrying full hepatitis B virus genome with the W4P mutation in the preS1 region

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World Journal of Gastroenterology 2018年第10期24卷 1084-1092页

作者： Seoung-Ae Lee So-Young Lee Yu-Min Choi Hong kim Bum-Joon kim Department of Microbiology and Immunology Biomedical Sciences Liver Research Institute and Cancer Research Institute Seoul National University College of Medicine

AIM To study sex disparity in susceptibility to hepatocellular carcinoma(HCC), we created a transgenic mouse model that expressed the full hepatitis B virus(HBV) genome with the W4P *** Transgenic mice were generated by transferring the p hy92-1.1 x-HBV-full genome plasmid(genotype A2) into C57 Bl/6 N mice. We compared serum levels of hepatitis B surface antigen(HBs Ag), interleukin(IL)-6, and the liver enzymes alanine aminotransferase(ALT) and aspartate transaminase(AST), as well as liver histopathological features in male and female transgenic(W4PTG) mice and in nontransgenic littermates of 10 mo of age. RESULTS W4PTG males exhibited more pronounced hepatomegaly, significantly increased granule generation in liver tissue, elevated HBs Ag expression in the liver and serum, and higher serum ALT and IL-6 levels compared to W4PTG females or littermate control groups. CONCLUSION Together, our data indicate that the W4 P mutation in pre S1 may contribute to sex disparity in susceptibility to HCC by causing increased HBV virion replication and enhanced IL-6-mediated inflammation in male individuals. Additionally, our transgenic mouse model that expresses full HBV genome with the W4 P mutation in pre S1 could be effectively used for the studies of the progression of liver diseases, including HCC.

关键词： Hepatitis B virus W4P mutation of preS1 transgenic mice Hepatocellular carcinoma

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Inhibition of CD82 improves colitis by increasing NLRP3 deubiquitination by BRCC3

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Cellular & Molecular Immunology 2023年第2期20卷 189-200页

作者： Jae-Sung kim hyo Keun kim Joongho Lee Sein Jang Euni Cho Seok-Jun Mun Seokhyun Yoon Chul-Su Yang Department of Bionano Technology Hanyang UniversitySeoul04673Korea Institute of Natural Science&Technology Hanyang UniversityAnsan15588Korea Department of Molecular and Life Science Hanyang UniversityAnsan15588Korea Center for Bionano Intelligence Education and Research Ansan15588Korea Department of Computer Science College of SW ConvergenceDankook UniversityYongin16890Korea Department of Electronics&Electrical Engineering College of EngineeringDankook UniversityYongin16890Korea

CD82 is a transmembrane protein that is involved in cancer suppression and activates immune cells;however, information on the NLRP3 inflammasome is limited. Herein, we show that although CD82 suppressed the activation of the NLRP3 inflammasome in vivo and in vitro, CD82 deficiency decreased the severity of colitis in mice. Furthermore, two binding partners of CD82, NLRP3 and BRCC3, were identified. CD82 binding to these partners increased the degradation of NLRP3 by blocking BRCC3-dependent K63-specific deubiquitination. Previous studies have shown that CD82-specific bacteria in the colon microbiota called Bacteroides vulgatus (B. vulgatus) regulated the expression of CD82 and promoted the activation of the NLRP3 inflammasome. Accordingly, we observed that B. vulgatus administration increased mouse survival by mediating CD82 expression and activating NLRP3 in mice with colitis. Overall, this study showed that CD82 suppression reduced the pathogenesis of colitis by elevating the activation of the NLRP3 inflammasome through BRCC3-dependent K63 deubiquitination. Based on our findings, we propose that B. vulgatus is a novel therapeutic candidate for colitis.

关键词： CD82 NLRP3 BRCC3 Colitis Inflammation

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Real time shear wave elastography in chronic liver diseases:Accuracy for predicting liver fibrosis,in comparison with serum markers

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World Journal of Gastroenterology 2014年第38期20卷 13920-13929页

作者： Jae Yoon Jeong Tae Yeob kim Joo hyun Sohn Yongsoo kim Woo Kyoung Jeong Young-Ha Oh Kyo-Sang Yoo Department of Gastroenterology Hanyang University College of Medicine Department of Internal Medicine Hanyang Univesity Guri Hospital Department of Radiology Hanyang University College of Medicine Department of Radiology Samsung Medical CenterSungkyunkwan University School of Medicine Department of Pathology Hanyang University College of Medicine

AIM: To evaluate the correlation between liver stiffness measurement (LSM) by real-time shear wave elastography (SWE) and liver fibrosis stage and the accuracy of LSM for predicting significant and advanced fibrosis, ... 详细信息

关键词： Elastography Liver fibrosis Liver stiffness Liver biopsy Serum markers

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Neuroprotective effects of roasted licorice,not raw form,on neuronal injury in gerbil hippocampus after transient forebrain ischemia

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Acta Pharmacologica Sinica 2006年第8期27卷 959-965页

作者： In-koo HWANG Soon-sung LIM Kyu-hyun CHOI Ki-yeon YOO hyun-kyung SHIN Eun-ji kim Jung-han YOONPARK Tae-cheon KANG Young-sup kim Dae-young KWON Dong-woo kim Won-kook MOON Moo-ho WON Korea Central Research Institute.Natural F&P Co Ltd Chunchon 200-160Korea Silver Biotechnology Research Center Korea Silver Biotechnology Research Center Department of Food Science and Nutrition Hallym UniversityChunchon 200-702Korea Medical Science Division Korea Research Institute of Chemical TechnologyYuseong.Daejeon 305-343Korea Korea Central Research Institute.Natural F&P Co Ltd Chunchon 200-160Korea Korea Silver Biotechnology Research Center

Aim:To observe neuroprotective effects of raw and roasted licorice against hy-poxia and ischemic ***:When elucidating the protective effects ofraw and roasted licorice,we analyzed the lactate dehydrogenase (LDH) releaseusing PC12 cells after hypoxia in an in vitro study and after transient forebrainischemia in an in vivo study on Mongolian ***:Raw and roastedlicorice significantly reduced LDH release from PC12 cells exposed to an hypoxicchamber for *** the roasted licorice-treated group,the decrease of LDH releasewas more pronounced compared to that of the raw licorice-treated *** licorice-treated animals,approximately 66%-71% of CA1 pyramidal cellsin the ischemic hippocampus were stained with cresyl violet compared to thecontrol ***,in the raw licorice-treated animals,no significantneuroprotection against ischemic damage was *** addition,ischemic ani-mals in roasted licorice-treated group maintained the Cu,Zn-superoxide dismutase(SOD1) activity and protein levels compared to the control group,while in rawlicorice-treated group SOD1 activity and protein levels were reduced *** pressure liquid chromatography analysis showed that non-polar compoundscontaining glycyrrhizin-degraded products,such as glycyrrhetinic acid (GA) andglycyrrhetinic acid monoglucuronide (GM),were increased in roasted ***:Roasted licorice had neuroprotective effects against ischemic dam-age by maintaining the SOD1 *** addition,the difference in protectiveability between raw and roasted licorice may be associated with non-polarcompounds,such as GA and GM.

关键词： transient ischemic attack roasted licorice raw licorice neurons PC12 cells hippocampus pyramidal cells Gerbillinae superoxide dismutase

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Successful treatment of intracardiac air embolism using intracardiac catheter aspiration

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Journal of Geriatric Cardiology 2017年第2期14卷 151-154页

作者： Ae-Young Her Yong Hoon kim Da hye Moon Ji hyun kim Jae Hoon Jeong Sung-hyun Park Jin Seon Jeong Division of Cardiology Department of Internal Medicine Kangwon National University School of Medicine Chuncheon South Korea Department of Internal Medicine Kangwon National University Hospital Chuncheon South Korea

Intracardic air embolism is uncommon, however it is a serious condition which frequently leads to catastrophic complications during or after invasive procedures resulting in significant morbidity and mortality. For a successful re- suscitation of patients with intracardiac air embolism, hy- perbaric oxygen therapy is critical.~~2~ Still, due to a hyper- baric chamber＇s unavailability at many hospitals and con- cerns about patient movement resulting in further embolism during transport, such treatment method is gradually dimin- ishing.

关键词： Aspiration Catheter Intracardiac air embolism

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Simulation and Experiment Research of Aerodynamic Performance of Small Axial Fans with Struts

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Journal of Thermal Science 2016年第3期25卷 216-222页

作者： CHU Wei LIN Peifeng ZHANG Li JIN Yingzi WANG Yanping Heuy Dong kim Toshiaki Setoguchi Key Laboratory of Fluid Transmission Technology of Zhejiang Province Zhejiang Sci-Tech University Xuelin Road 928 0571 Hangzhou China Department of Application & Engineering Zhejiang Economic & Trade Polytechnical Xuelin Road 280 0571Hangzhou School of Mechanical Engineering Andong National University Seongcheon-Dong1375 Gyeongdong RD 760-749Andong Korea Department of Mechanical Engineering Saga University Honjo-machi 840-8502Saga Japan

Interaction between rotor and struts has great effect on the performance of small axial fan systems. The small axial fan systems are selected as the studied objects in this paper, and four square struts are downstream of the rotor. The cross section of the struts is changed to the cylindrical shapes for the investigation： one is in the same hy- draulic diameter as the square struts and another one is in the same cross section as the square struts. Influence of the shape of the struts on the static pressure characteristics, the internal flow and the sound emission of the small axial fans are studied. Standard K-s turbulence model and SIMPLE algorithm are applied in the calculation of the steady fluid field, and the curves of the pressure rising against the flow rate are obtained, which demonstrates that the simulation results are in nice consistence with the experimental data. The steady calculation results are set as the initial field in the unsteady calculation. Large eddy simulation and PISO algorithm are used in the transient calculation, and the Ffowcs Williams-Hawkings model is introduced to predict the sound level at the eight monitoring points. The research results show that： the static pressure coefficients of the fan with cylindrical struts increase by about 25% compared to the fan with square strum, and the efficiencies increase by about 28.6%. The research provides a theoretical guide for shape optimization and noise reduction of small axial fan with struts.

关键词： struts shape interaction aerodynamic performance

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