Efficient modeling and order reduction of new 3D beam elements with warping via absolute nodal coordinate formulation

Nonlinear Dynamics - To describe the particular mechanical behaviors of beams with both uniform and non-uniform cross sections, such as the bidirectional bending, torsion-bending coupling, the...     

TiO2/CuInS2-sensitized structure for sensitive photoelectrochemical immunoassay of cortisol in saliva

Journal of Solid State Electrochemistry - Cortisol, a steroid hormone, has been confirmed as a kind of biomarker that reflects the stress response of psychobiology and related adverse health...     

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_xC_0.0625(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.     

峨山褐煤的分子结构和分子模拟

作为重要的化石能源，褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型，有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径，进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象，利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法，获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上，借助Gaussian 09计算平台，采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明：峨山褐煤的芳碳率为39.20%，芳香碳结构主要为苯和萘，且芳香桥头碳与周边碳的比值χ_b为0.07；脂碳率为49.51%，脂肪碳结构主要为亚甲基，季碳和氧接脂碳；氧原子主要存在于羟基、醚氧、羰基和羧基结构中；含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析，又经过热重实验消除褐煤中残余水分的影响后，计算出峨山褐煤的分子式为C₁₅₃H₁₃₇O₃₅N₂。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型，采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征，芳香环之间较为分散且在空间中排列不规则，芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接，含氧官能团主要分布在分子边缘，脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱，其与实验红外谱图吻合度良好，证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征，从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时，峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。     

Bandgaps and vibration isolation of local resonance sandwich-like plate with simply supported overhanging beam

Applied Mathematics and Mechanics - The concept of local resonance phononic crystals proposed in recent years provides a new chance for theoretical and technical breakthroughs in the structural...     

Vortex lattices in a spin-orbit coupled binary Bose-Einstein condensates with dipolar interaction

International Journal of Theoretical Physics - We consider the stationary state of a spin-orbit coupled (SOC) binary Bose-Einstein condensates with dipole-dipole interaction (DDI). Our results are...     

白云石制备似立方体状方解石型碳酸钙晶体及其机理研究

以轻烧白云石粉、氯化铵和二氧化碳为原料,在未使用晶型控制剂的情况下,通过蒸氨-沉钙过程制备出了似立方体状碳酸钙。研究了反应温度、溶液中钙离子浓度、通气速率、搅拌速度以及陈化时间对碳酸钙中方解石相含量以及晶体形貌的影响,并探索了沉钙反应的晶型控制机理。结果表明,在反应温度40 ℃、钙离子浓度0.05 mol/L、通碳速率100 mL/min、搅拌速度400 r/min和陈化时间2 h的条件下,制备出形貌规整、粒径分布均匀的似立方体状碳酸钙,平均粒径为5~10 μm。该研究为提升白云石的使用价值、生产高附加价值的碳酸钙产品,以及提高白云石资源的利用率提供理论基础。     

以硅酸盐材料为背景的教学素材开发

针对一线教师在设计硅酸盐材料一课时面对的困难,开发了与陶瓷、玻璃、水泥相对应的石家河红陶杯、洛阳浮法玻璃、白鹤滩大坝等3个教学素材。包含2个原创实验、7个资料、14个原创提问。开发的素材可用于硅酸盐材料高一新授课或以硅酸盐材料为情境的高三复习课中,也可为原创题的命制者提供参考。素材的选择遵循了立德树人的理念,培养了学生的爱国情怀,同时也提升了高级思维能力。