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化学链重整反应中含氧空位α-Fe_(2)O_(3)(001)表面CO反应行为的密度泛函理论研究
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作者 张慧欣 黄正清 +3 位作者 班涛 苏雪 杨伯伦 常春然 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2024年第1期116-124,I0112-I0116,I0119,共15页
化学链甲烷重整是利用甲烷制备合成气(CO和H_(2))具有广阔前景的方法之一,其中CO在氧载体表面上的进一步反应对CO选择性起主要决定作用.本文采用密度泛函理论系统地研究了α-Fe_(2)O_(3)(001)氧空位对CO脱附、CO氧化和CO解离的影响.计... 化学链甲烷重整是利用甲烷制备合成气(CO和H_(2))具有广阔前景的方法之一,其中CO在氧载体表面上的进一步反应对CO选择性起主要决定作用.本文采用密度泛函理论系统地研究了α-Fe_(2)O_(3)(001)氧空位对CO脱附、CO氧化和CO解离的影响.计算结果表明,增加氧空位浓度会导致Fe原子中的电子局域化增强,从而削弱Fe位点上CO的脱附能力.此外,氧空位浓度从1/12 ML增加到1/6 ML会导致CO氧化能垒从0.64 eV增加到1.10 eV.增加氧空位浓度虽有利于CO解离,但由于解离反应的高能垒(大于3.00 eV),CO的解离仍然很难发生.综合考虑三条反应途径,CO脱附可以在高于900K的反应温度下自发进行.增加氧空位浓度可以提高合成气选择性,因为在高氧空位浓度(1/6 ML)下,相比于CO脱附,CO氧化的竞争性减弱.这项研究揭示了在Fe_(2)O_(3)的还原程度增加时,化学链甲烷重整中CO选择性增强的微观机制. 展开更多
关键词 化学链重整 甲烷 Fe_(2)O_(3) 氧空位 密度泛函理论
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Study on Helium Bubble Coalescence in Titanium with Dislocations
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作者 Baoling Zhang xue su +1 位作者 Chongyang Li Junwei Zhang 《World Journal of Nuclear Science and Technology》 2021年第2期73-83,共11页
Dislocation and grain boundary have great influence on helium behavior in materials. In this paper, the helium bubble coalescence in titanium with dislocations was simulated using molecular dynamics method. The result... Dislocation and grain boundary have great influence on helium behavior in materials. In this paper, the helium bubble coalescence in titanium with dislocations was simulated using molecular dynamics method. The results show that, when the second helium bubble nucleates near the slip plane, it grows toward the first helium bubble which lies at the dislocation core till they coalesce with each other. However, it is not easy for the coalescence to occur if the two helium bubbles lie in different atomic layers in (001) plane. If the second helium bubble is nucleated on the side of the slip plane with full atomic layers, the second helium bubble growth could lead to the movement of the first helium bubble toward the other sides of the slip plane. The growth rate and direction of the second helium bubble are closely related to the pressure around it. 展开更多
关键词 Helium Bubble COALESCENCE DISLOCATION Molecular Dynamics Simulation
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中医特色护理在癌性疼痛患者中的应用 被引量:13
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作者 薛甦 《护理实践与研究》 2018年第13期158-159,共2页
目的探讨中医特色护理在癌性疼痛患者中的应用效果。方法选取2016年4月至2017年4月于我院中医科、疼痛科、肿瘤内科的第一诊断为恶性肿瘤并伴有中重度癌性疼痛的住院患者60例,将其随机等分为中医组和西医组,中医组给予中医特色护理方法... 目的探讨中医特色护理在癌性疼痛患者中的应用效果。方法选取2016年4月至2017年4月于我院中医科、疼痛科、肿瘤内科的第一诊断为恶性肿瘤并伴有中重度癌性疼痛的住院患者60例,将其随机等分为中医组和西医组,中医组给予中医特色护理方法,西医组给予西医常规护理方法,观察护理后两组患者癌性疼痛的程度。结果中医组患者癌性疼痛的程度明显轻于西医组(P<0.05)。结论中医特色护理能明显改善癌性疼痛患者的疼痛程度,提高患者生活质量,值得临床进一步推广运用。 展开更多
关键词 癌性疼痛 中医特色护理 生活质量
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Growth mode of helium crystal near dislocations in titanium
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作者 张宝玲 王保文 +2 位作者 苏雪 宋小勇 李敏 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第6期132-136,共5页
The helium bubble structure and growth modes near dislocations in titanium are studied using the molecular dynamics method. A helium crystal with an HCP structure in titanium is found to have a lattice constant of 1.9... The helium bubble structure and growth modes near dislocations in titanium are studied using the molecular dynamics method. A helium crystal with an HCP structure in titanium is found to have a lattice constant of 1.977 A? at 0 K. On either side of the slip plane, helium bubbles form in the(001) plane, but they are in different growth modes. On the side of the slip plane with full atomic layers, helium bubbles grow toward the slip plane and easily cross the slip plane. In the growth process, the position of the top surface of the helium bubble remains almost unchanged. On the other side of the slip plane,the helium bubble grows initially toward the dislocation core, but it is difficult to cross the slip plane, which results in growth in the opposite direction upon reaching the slip plane. 展开更多
关键词 molecular dynamics helium bubble structure TITANIUM
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Evaluation of shale fracture toughness based on micrometer indentation test 被引量:3
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作者 xue su Ping Chen Tianshou Ma 《Petroleum》 CSCD 2019年第1期52-57,共6页
It is an important mechanical parameter for fracture toughness that affects hydraulic fracturing.Some methods such as indoor test core and logging data interpretation are commonly used to obtain fracture toughness.The... It is an important mechanical parameter for fracture toughness that affects hydraulic fracturing.Some methods such as indoor test core and logging data interpretation are commonly used to obtain fracture toughness.These methods,however,have their own limitations.Liu's method has focused the mechanical properties of shale including fracture toughness based on micro-/nano-indentation experiments.Zeng's method has pointed that the former method of calculating fracture toughness ignores the maximum holding stage in the indentation-displacement curves,they point out and correct the fracture stress intensity factor model,but the final calculation of the fracture toughness of the numerical difference is of two orders of magnitude.In this paper,micro-indentation experiments were carried out to further analyze and correct the model by collecting and analyzing Longmaxi shale cuttings.After Zeng and Liu's methods are combined,the irreversible elastic energy by energy area actually was measured.To some extent,the difference between the two kinds of fracture toughness is reduced. 展开更多
关键词 Fracture toughness Micro-indentation experiment Rock mechanical properties
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Finding Cut-Edges and the Minimum Spanning Tree via Semi-Tensor Product Approach
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作者 Xujiao FAN Yong XU +1 位作者 xue su Jinhuan WANG 《Journal of Systems Science and Information》 CSCD 2018年第5期459-472,共14页
Using the semi-tensor product of matrices, this paper investigates cycles of graphs with application to cut-edges and the minimum spanning tree, and presents a number of new results and algorithms. Firstly, by definin... Using the semi-tensor product of matrices, this paper investigates cycles of graphs with application to cut-edges and the minimum spanning tree, and presents a number of new results and algorithms. Firstly, by defining a characteristic logical vector and using the matrix expression of logical functions, an algebraic description is obtained for cycles of graph, based on which a new necessary and sufficient condition is established to find all cycles for any graph. Secondly, using the necessary and sufficient condition of cycles, two algorithms are established to find all cut-edges and the minimum spanning tree, respectively. Finally, the study of an illustrative example shows that the results/algorithms presented in this paper are effective. 展开更多
关键词 semi-tensor product CYCLE cut-edge minimum spanning tree
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