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Transfer learning aided high-throughput computational design of oxygen evolution reaction catalysts in acid conditions
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作者 Siwen Wang Honghong Lin +5 位作者 Yui Wakabayashi Li Qin Zhou Charles A.Roberts debasish banerjee Hongfei Jia Chen Ling 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第5期744-757,I0015,共15页
Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancemen... Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications. 展开更多
关键词 PYROCHLORE Acid OER HIGH-THROUGHPUT Machine learning
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Why do young people with chronic kidney disease die early? 被引量:11
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作者 Shankar Kumar Richard Bogle debasish banerjee 《World Journal of Nephrology》 2014年第4期143-155,共13页
Cardiovascular disease poses the greatest risk of premature death seen among patients with chronic kidney disease(CKD).Up to 50% of mortality risk in the dialysis population is attributable to cardiovascular disease a... Cardiovascular disease poses the greatest risk of premature death seen among patients with chronic kidney disease(CKD).Up to 50% of mortality risk in the dialysis population is attributable to cardiovascular disease and the largest relative excess mortality is observed in younger patients.In early CKD,occlusive thrombotic coronary disease is common,but those who survive to reach end-stage renal failure requiring dialysis are more prone to sudden death attributable mostly to sudden arrhythmic events and heart failure related to left ventricular hypertrophy,coronary vascular calcification and electrolyte disturbances.In this review,we discuss the basis of the interaction of traditional risk factors for cardiovascular disease with various pathological processes such as endothelial dysfunction,oxidative stress,low grade chronic inflammation,neurohormonal changes and vascular calcification and stiffness which account for the structural and functional cardiac changes that predispose to excess morbidity and mortality in young people with CKD. 展开更多
关键词 心血管疾病 慢性肾病 治疗方法 临床分析
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基于二维和三维分形分析技术的直肠癌患处局部血流空间异质性测量流程的结果再现性评估
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作者 Bal Sanghera debasish banerjee +4 位作者 Aftab Khan Ian Simcock J.James Stirling Rob Glynne-Jones Vicky Goh 《中国医疗设备》 2012年第12期1-6,共6页
目的使用容积螺旋CT灌注成像方法测量直肠癌患处的局部二维/三维血流分布分形属性,并评估该方法的结果再现性。材料与方法本研究获得制度审查委员会的批准和相关人员的知情同意。在本研究中,研究人员选取了10位疑似直肠腺癌患者(8男2女... 目的使用容积螺旋CT灌注成像方法测量直肠癌患处的局部二维/三维血流分布分形属性,并评估该方法的结果再现性。材料与方法本研究获得制度审查委员会的批准和相关人员的知情同意。在本研究中,研究人员选取了10位疑似直肠腺癌患者(8男2女,平均年龄72.3岁),在不进行介入治疗的情况下,24 h对选取的患者进行了2轮容积螺旋CT灌注成像(四维可调螺旋成像模式,z轴覆盖范围为11.4 cm),并通过反卷积方法计算得到直肠癌患部的局部血流信息。研究人员通过设定信号强度阈值,将肿瘤区域从背景信号中划分出来之后,对该区域进行了二维和三维分形分析,依此确定分形分析的分形维数和丰度。研究人员还使用Bland-Altman统计方法对统计结果的再现性进行定量评估,并利用二维和三维的缺项散点图定性评估结果再现性。统计显著性水平为5%。结果平均血液流速为63.50 mL/min/100 mL±8.95(标准差)。在重复多次的实验中,分形维数的分析结果具有良好的一致性;二维分形分析的平均差值为-0.024(95%一致性的平均差值界限:-0.212,0.372),三维分形分析的平均差为-0.024(95%一致性的平均差值界限:-0.307,0.355)。二维分形分析的分形丰度的平均差为-0.355(95%一致性的平均差值界限:-0.869,1.579),三维分形分析的分形丰度的平均差为-0.043(95%一致性的平均差值界限:-1.154,1.239)。三维分析中的95%一致性的平均差值界限比二维分析的窄。缺项散点图也直观地证实了多次试验结果之间的一致性。结论直肠癌的局部血流情况显示出了分形属性。对该区域的成像结果进行的二维/三维分形分析的结果具有良好的再现性。 展开更多
关键词 分形分析 三维分析 定量评估 再现性 直肠癌 空间异质性 二维 局部血流
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