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基于机器学习的氮掺杂石墨炔力学性能预测 被引量:1
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作者 张存 杨博林 +1 位作者 彭志龙 陈少华 《Science China Materials》 SCIE EI CAS CSCD 2024年第4期1129-1139,共11页
氮掺杂γ-石墨二炔(N-GDY)因其在能源、电子元器件和催化领域具有重要应用前景而备受关注.研究表明,N-GDY在不同的氮掺杂情况下会表现出迥异的物理化学性质.由于氮掺杂的多样性,N-GDY的理论及应用研究受到了极大的限制.鉴于此,本文采用... 氮掺杂γ-石墨二炔(N-GDY)因其在能源、电子元器件和催化领域具有重要应用前景而备受关注.研究表明,N-GDY在不同的氮掺杂情况下会表现出迥异的物理化学性质.由于氮掺杂的多样性,N-GDY的理论及应用研究受到了极大的限制.鉴于此,本文采用鄂维南等人提出的DeepMD方法训练得到了具有第一性原理精度、适用于N-GDY的机器学习势.利用该机器学习势,系统研究了氮掺杂模式对N-GDY力学性能的影响.研究发现,氮原子掺杂会导致N-GDY的抗拉强度降低.在单个碳链上掺杂氮原子时,N-GDY的抗拉强度随着氮原子掺杂位点到苯环的距离变小而减弱.相邻碳链氮原子共掺杂能够使N-GDY表现出更强的各向异性力学特征.本文研究结果对N-GDY在能源存储和柔性设备等领域的潜在应用提供了理论支持,同时也表明了机器学习势在从大规模数据集中学习并预测碳纳米材料复杂力学性质方面的潜力,为纳米材料设计及工程应用具有重要指导作用. 展开更多
关键词 机器学习 力学性能预测 氮掺杂 碳纳米材料 能源存储 力学特征 第一性原理 电子元器件
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Facilitating efficient photocatalytic hydrogen evolution via enhanced carrier migration at MOF-on-MOF S-scheme heterojunction interfaces through a graphdiyne(C_(n)H_(2n-2))electron transport layer
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作者 Fei Jin bolin yang +3 位作者 Xuanpu Wang Teng Li Noritatsu Tsubaki Zhiliang Jin 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2023年第12期11-23,共13页
Interface engineering of photocatalysts is an effective way to enhance their photocatalytic activity.In this work,the MOF-on-MOF strategy was used to construct the ZIF-9(Co)/Cu_(3)BTC_(2) photocatalyst in situ.Moreove... Interface engineering of photocatalysts is an effective way to enhance their photocatalytic activity.In this work,the MOF-on-MOF strategy was used to construct the ZIF-9(Co)/Cu_(3)BTC_(2) photocatalyst in situ.Moreover,graph-diyne,possessing an inherent capability to facilitate rapid electron transfer at the interface,has been introduced into the ZIF-9(Co)/Cu_(3)BTC_(2) interface to regulate the interfacial carrier migration.The photogenerated carrier transfer capability has been significantly enhanced by the interfacial synergy,while retaining the original active sites and high specific surface area.The exceptional efficiency performance of the composite catalyst under identical conditions could be attributed to the following two key factors:(i)The interfacial S-scheme hetero-junction in ZIF-9(Co)/Cu_(3)BTC_(2) provides the composite catalyst with strong reduction activity,facilitating the involvement of additional electrons in the reduction reaction through bended bands and an internal electric field.(ii)Carrier dynamics analysis shows that graphdiyne,as an electron transport layer,accelerates the charge migration rate at the S-scheme heterojunction interface through the electron relay effect.The incorporation of graphdiyne greatly improves the catalytic activity of MOFs and also demonstrates the great potential of graph-diyne in photocatalysis.This work provides a feasible idea for the interface engineering design of graphdiyne in photocatalysts. 展开更多
关键词 Graphdiyne S-scheme heterojunction MOFS Photocatalytic hydrogen evolution
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Primary malignant tumours and malignant transformation of cysts in the retrorectal space:MRI diagnosis and treatment outcomes 被引量:1
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作者 Jing Gong Yumeng Xu +4 位作者 Yan Zhang Lichao Qiao Haixia Xu Ping Zhu bolin yang 《Gastroenterology Report》 SCIE EI 2022年第1期460-467,共8页
Background:There are no clear guidelines for the diagnosis and treatment of malignant retrorectal tumours.The purpose of this study was to increase preoperative diagnostic knowledge and to describe the outcomes of tre... Background:There are no clear guidelines for the diagnosis and treatment of malignant retrorectal tumours.The purpose of this study was to increase preoperative diagnostic knowledge and to describe the outcomes of treatment for these patients.Methods:This retrospective study was conducted on patients who underwent complete retrorectal tumour resection between May 2006 and July 2018,and had confirmed post-operative pathology reports.Demographic and clinical data(including imaging,perioperative,pathological,and prognostic data)were collected and analysed.Results:Malignant lesions were identified in 15(9[60%],female)patients.The median age of the patients was 59 years(range,34–72 years).Primary malignant tumours were identified in seven patients with solid tumours,in which gastrointestinal stromal tumours accounted for 71.4%(five of seven)and the remainder were chordoma or mucinous adenocarcinoma.Malignant transformation of cysts occurred in another eight patients with heterogeneous tumours,while histopathological features were present in 75%(six of eight)of patients with mucinous adenocarcinoma,and the remainder were squamouscell carcinoma or neuroendocrine tumour(Grade 2).The malignant characteristics of the solid portions observed using magnetic resonance imaging(MRI)were as follows:the cyst wall of the tumour was irregularly thickened;the surface was convex or lobed;the solid tumour had no capsule,or the capsule was destroyed;and the surface had a gyrus-like morphology.At a median follow-up time of 52 months(range,13–100 months),the overall recurrence-free survival rate was 40.0%and the survival rate was 46.7%.Conclusion:Some MRI features can be used to distinguish malignant retrorectal tumours from benign retrorectal tumours.The survival rate of patients with malignant retrorectal tumours is poor. 展开更多
关键词 retrorectal tumour malignant transformation clinical features TREATMENT PROGNOSIS
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