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Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory

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Science China Chemistry 2009年第11期52卷 1973-1979页

作者： YANG YuHong huang xuri SUN ChiaChung State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchun 130023China

The reaction mechanism of CN radicals with ClO radicals has been studied theoretically using ab initio and density functional theory(DFT).The result shows that the main reaction path is the O atom in radical ClO attacks the C atom in radical CN to compose the intermediate 1 *** thermodynamically accessible prodncts,P1(CO+ClN),P3(NO+CCl),and P4(ClNCO),were obtained from intermediate 1 through isomerization and decomposition reactions.P4 is the primary product,and P1 and P3 are the secondary *** with the singlet potential energy surface,the contribution of the triplet potential energy surface can be ignored.

关键词： ab initio density functional theory(DFT) ClO+CN reaction mechanism

MicroRNA-16-5p和血管内皮生长因子与糖尿病微血管病变的相关性研究

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福建医药杂志 2024年第3期46卷 9-14页

作者：陈端英何孙本黄旭日苏辰夕陈敏宋玲郑建国福建省福州市第一总医院口腔专科院区检验科福州350001 福建省福州市第一总医院口腔专科院区内分泌科福州350001

目的探讨血清MicroRNA-16-5p(miR-16-5p)和血管内皮生长因子(VEGF)与糖尿病微血管病变(DMVC)的相关性.方法选取2021年6月至2023年6月收治的2型糖尿病(T2DM)患者作为研究对象,根据是否合并微血管病变分为单纯糖尿病(DM)的DM组(n=20)和发... 详细信息

目的探讨血清MicroRNA-16-5p(miR-16-5p)和血管内皮生长因子(VEGF)与糖尿病微血管病变(DMVC)的相关性.方法选取2021年6月至2023年6月收治的2型糖尿病(T2DM)患者作为研究对象,根据是否合并微血管病变分为单纯糖尿病(DM)的DM组(n=20)和发生微血管病变的DMVC组(n=51).同时选取同期健康体检者作为阴性对照(NC)组(n=20).统计临床资料,比较各组生化指标,qRT-PCR检测各组血清miR-16-5p的表达以及ELISA试剂盒检测各组血清VEGF的表达.分析糖尿病患者发生微血管病变的危险因素.结果DM组和DMVC组的DBP、FBG、LDL-C和HbA1c水平高于NC组(P<0.05),DMVC组的BMI、SBP和TG水平高于NC组(P<0.05).DMVC组血清miR-16-5p水平低于NC和DM组,血清VEGF水平高于NC和DM组,差异有统计学意义(P<0.05).Pearson相关分析显示血清miR-16-5p表达与VEGF呈负相关(P<0.05).logistic回归分析显示VEGF和miR-16-5p表达是糖尿病患者发生微血管病变的影响因素,ROC曲线分析显示血清miR-16-5p、VEGF及两者联合预测糖尿病患者发生微血管病变的曲线下面积(AUC)分别为0.841、0.702和0.837.结论血清miR-16-5p表达降低与糖尿病的发生发展有关,是发生微血管病变的危险因素,miR-16-5p和VEGF可作为预测糖尿病患者发生微血管病变的潜在生物学标志物.

关键词： MicroRNA-16-5p 血管内皮生长因子糖尿病糖尿病微血管病变

Structures and Nonlinear Optical Properties of Lithium-adsorbed Polycyclic π-Conjugated Pentacene Systems

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Chemical Research in Chinese Universities 2015年第2期31卷 261-269页

作者： LI Shaochen YU Guangtao CHEN Wei huang xuri State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China

Structures and nonlinear optical（NLO） properties of eleven new Lin-Pm（n=1-5） species were investigated in detail with the help of ab initio computation, in which one to the maximum five Li atoms are doped over the polycyclic π-conjugated pentacene. These Li-doped pentacene systems exhibit large adsorption energies（ca. 107.0--141.3 kJ/mol） and considerable first hyperpolarizabilities（even up to 4.1×10^4 a.u.）, where the number of Li atoms, the doping site, and the distance between the neighboring Li atoms have important impacts on the flo value. In the doped pentacene systems with less Li atoms（one or two）, the improvement of β10 value can be attributed to the simple transfer of the charge from Li atom to pentacene. Differently, doped more Li atoms（three to five） can cause not only charge transfer but also excess electron, and this cooperation can endow the doped systems with the much larger first hyperpolarizabilities. These fascinating findings are advantageous for the design of new NLO materials based on the intriguing polycyclic π-conjugated systems.

关键词： Alkali atom Pentacene The first hyperpolarizability Charge transfer Excess electron

Confidence Estimation Transformer for Long-Term Renewable Energy Forecasting in Reinforcement Learning-based Power Grid Dispatching

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CSEE Journal of Power and Energy Systems 2024年第4期10卷 1502-1513页

作者： Xinhang Li Nan Yang Zihao Li Yupeng huang Zheng Yuan xuri Song Lei Li Lin Zhang Beijing University of Posts and Telecommunications Beijing 100876China Beijing Key Laboratory of Research and System Evaluation of Power Dispatching Automation Technology

Expansion of renewable energy could help realize the goals of peaking carbon dioxide emissions and carbon *** existing grid dispatching methods integrating short-term renewable energy prediction and reinforcement learning(RL)have been proven to alleviate the adverse impact of energy fluctuations ***,these methods omit long-term output prediction,which leads to stability and security problems on optimal power *** paper proposes a confidence estimation Transformer for long-term renewable energy forecasting in reinforcement learning-based power grid dispatching(Conformer-RLpatching).Conformer-RLpatching predicts long-term active output of each renewable energy generator with an enhanced Transformer to ensure stable operation of the hybrid energy grid and improve the utilization rate of renewable energy,thus boosting dispatching ***,a confidence estimation method is proposed to reduce the prediction error of renewable ***,a dispatching necessity evaluation mechanism is put forward to decide whether the active output of a generator needs to be *** carried out on the SG-126 power grid simulator show that Conformer-RLpatching achieves great improvement over the second best algorithm DDPG in security score by 25.8%and achieves a better total reward compared with the golden medal team in the power grid dispatching competition sponsored by State Grid Corporation of China under the same simulation *** are outsourced in https://***/BUPT-ANTlab/Conformer-RLpatching.

关键词： Conformer-RLpatching optimal power flow reinforcement learning renewable energy prediction

细胞松弛素B对葡萄糖/质子共转运蛋白GlcPSe的抑制机理

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高等学校化学学报 2022年第4期43卷 104-111页

作者：曾晛阳赵熹黄旭日吉林大学理论化学研究所长春130061

通过分子动力学对细胞松弛素B与葡萄糖/质子共转运蛋白的两种质子化状态进行了模拟,发现细胞松弛素B对处于去质子化阶段的葡萄糖转运蛋白具有更好的抑制效果.结果表明,357号色氨酸和117号脯氨酸是葡萄糖转运蛋白结合细胞松弛素B的关键... 详细信息

通过分子动力学对细胞松弛素B与葡萄糖/质子共转运蛋白的两种质子化状态进行了模拟,发现细胞松弛素B对处于去质子化阶段的葡萄糖转运蛋白具有更好的抑制效果.结果表明,357号色氨酸和117号脯氨酸是葡萄糖转运蛋白结合细胞松弛素B的关键氨基酸;并且当抑制剂与受体蛋白结合时,位于第10号跨膜螺旋上的357号色氨酸与细胞松弛素B的相对位置对抑制剂的结合有重要意义.

关键词：葡萄糖/质子共转运蛋白表皮葡萄球菌细胞色素B 分子动力学

Evaporation-induced Morphology Pattern of Triblock Copolymer A5B10C5 in Thin Film： a Multibody DPD Simulation Study

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Chemical Research in Chinese Universities 2014年第1期30卷 144-148页

作者： LI Yang WANG Dequan WANG Wei LI Yanchun huang xuri SUN Chiachung JIN Mingxing State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China Institute of Atomic and Molecular Physics Jilin University Changchun 130012 P. R. China

We used multibody dissipative particle dynamics method,by which the attractive and repulsive interactions can be effectively considered,to investigate the evaporation-induced morphology patterns of triblock copolymer A5B10C5 in thin *** changing attractive interactions between solvent vapor and triblock copolymer that represent various selective solvents,lamellar morphology,sandwich lamellar morphology,spherical morphology and disorder morphology patterns of the thin films were obtained for both coil-coil-coil and rod-coil-coil chain architectures,*** order parameter and the film thickness were calculated during the process for characterizing the film properties,and it was found that the rigid A-block of the triblock copolymer hinders the formation of an ordered structure.

关键词： Multibody dissipative particle dynamics Evaporation-induced Morphology pattern Thin film

稀疏井网地震分辨率以下复合砂体构型地震检测方法及应用

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地球物理学报 2022年第12期65卷 4874-4886页

作者：张栋黄旭日范廷恩尹成丁峰西南石油大学地球科学与技术学院成都610500 油气藏地质及开发工程国家重点实验室西南石油大学成都610500 中海油研究总院有限责任公司北京100028

地震沉积学应用于油藏开发地质研究是其在新领域的发展,是以解释井间单成因砂体特征为目的,面向油藏开发的小尺度研究.以往的地震沉积学解释方法,注重于对沉积构型单元的沉积相进行刻画,少有直接对地震垂向分辨率(λ/4)以下的不连续性(... 详细信息

地震沉积学应用于油藏开发地质研究是其在新领域的发展,是以解释井间单成因砂体特征为目的,面向油藏开发的小尺度研究.以往的地震沉积学解释方法,注重于对沉积构型单元的沉积相进行刻画,少有直接对地震垂向分辨率(λ/4)以下的不连续性(构型边界)进行预测.因此,采用地震正演模拟方法讨论了沉积构型单元的地震可识别尺度,通过地质模式约束来降低解释多解性,利用神经网络方法进行了构型单元的地震构型相预测,并利用地震属性进行了次级构型单元的边界预测.研究表明:相比于传统相干体方法,利用地震沉积学方法预测地震垂向分辨率以下沉积单元内部构型的边界具有更高的准确度,结合地震构型相预测结果可实现薄层沉积单元的内部结构识别.

关键词：地震沉积学储层构型稀疏井网地震分辨率构型边界

Feasibility study using simulation mode for offshore field SZ36-1

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Applied Geophysics 2006年第2期3卷 105-111页

作者： Zhang Jinmiao Zhao Wei huang xuri Wang Guanghai Liu Li Institute of Geology and Geophysics Chinese Academy of Sciences Beijmg 100029 China CNOOC Research Center Beijing 100027 China Golden Eagle International Inc. Beijing 100101 China

绥中36—1作为中海油主力注水生产、疏松砂岩稠油油田,提高采收率成为当前的主要技术方向。时移地震作为提高采收率的主要地球物理手段,使之成为主要的研究方向。本文阐述了我们利用已有的生产数据、油藏认识的可行研究,即利用动态及历... 详细信息

绥中36—1作为中海油主力注水生产、疏松砂岩稠油油田,提高采收率成为当前的主要技术方向。时移地震作为提高采收率的主要地球物理手段,使之成为主要的研究方向。本文阐述了我们利用已有的生产数据、油藏认识的可行研究,即利用动态及历史拟合的油藏模型,分析油藏可能时移地震响应,寻找时移地震响应在时空的分布特征。一方面可以分析在本地区应用时移地震技术的可行性;另一方面对第二次甚至第三次采集时移地震数据的时机进行分析。经过分析认为绥中36—1的时移地震响应除受到疏松储层的影响外,将受油藏脱气的影响。并认为生产10年后采集时移地震数据有相当的可行性。

关键词：海上石油采收率地震勘探地球物理勘探可行性

Pre-stack AVO inversion with adaptive edge preserving smooth filter regularization based on Aki-Richard approximation

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Earthquake Research Advances 2021年第S1期1卷 59-62页

作者： Kai Li xuri huang Weiping Cao Cheng Yin Jing Tang School of Geosciences and Technology Southwest Petroleum UniversityChengduChina

With the development of exploration of oil and gas resources,the requirements for seismic inversion results are getting more *** particular,it is hoped that the distribution patterns of oil and gas reservoirs can be finely characterized,and the seismic inversion results can clearly characterize the location of stratigraphic boundaries and meet the needs of accurate geological ***,for pre-stack AVO inversion,it is required to be able to distinguish smaller geological targets in the depth or time domain,and clearly depict the vertical boundaries of the geological *** response to the above requirements,we introduce the preprocessing regularization of the adaptive edge-preserving smooth filter into the pre-stack AVO elastic parameter inversion to clearly invert the position of layer boundary and improve the accuracy of the inversion results.

关键词： AVO adaptive EPS filter Pre-stack inversion Aki-Richard approximation