Optimal design of gears contact interface modification for an objective as minimum impact resistance of initial meshing-in time domain

Meccanica - In gear pair actual alternating meshing process, the comprehensive errors of the transmission system and the thermal elastic deformation of the teeth body cause the gears in the meshing...     

Bromine doped g-C3N4 with enhanced photocatalytic reduction in U(VI)

Research on Chemical Intermediates - In the process of uranium mining and smelting, large quantities of low-concentration uranium-containing wastewater have been produced. It is an ideal solution...     

Chemical Composition and Antimicrobial Activity of Essential Oil from the Rhizomes of Curcuma pambrosima Growing in Vietnam

Chemistry of Natural Compounds -     

Chemical Composition and Antifungal Activity of Essential Oil from the Roots of Tinomiscium petiolare

Chemistry of Natural Compounds -     

Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.     

New Approach to Calculating the Double Coaxial Resonator with a Shortening Capacitance

Russian Physics Journal - The double coaxial resonator with a shortening capacitance is calculated by the partial volume method. The double resonator is represented by two single coaxial resonators...     

新型含吡啶基团二羧酸配体的合成及单晶培养

以1，4-二溴-2，5-二甲基苯和4-吡啶硼酸为原料，经两步合成了一种新颖的含吡啶基团的二羧酸配体。通过核磁共振氢谱及傅里叶变换红外光谱对配体结构进行表征，通过热重分析对配体的热稳定性进行了测试；通过溶剂热法对配体的单晶进行培养，并考察反应温度、时间、pH和溶剂等条件对单晶培养的影响。结果表明：在反应温度为80 ℃，反应时间为12 h、溶剂为蒸馏水、溶液pH=5的条件下可获得高质量单晶。该配体为单斜晶系，属于C2/c空间群，结构中含有4个氧原子和2个氮原子，可为金属离子的配位提供足够的位点，有望应用于配合物的设计或催化、吸附和医药载体等行业。     

Fluorescence imaging of Cu(I) in endoplasmic reticulum of live cells and tissue

Science China Chemistry -     

A longitudinal air–water trans-media dynamic model for slender vehicles under low-speed condition

Nonlinear Dynamics - A trans-media aerial underwater vehicle (TMAUV) could break through the single-medium limitation with the abilities to fly in the air, navigate underwater, and cross the...     

Solidifying framework nucleic acids

正Living organisms have developed their unique strategies during the natural evolution for building hard tissues with minerals, including silica, calcium carbonate, calcium phosphate, and ferric oxide [1]. Such biomineralized materials generally have complex hierarchical structures with excellent mechanical properties. Although bioinspired approaches have led to the creation of well-defined synthetic structural materials ranging from micro to macro scales, the rational design of discrete biomimetic structures at the nanoscale remains a grand challenge.