密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性

采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.     

Momentum and heat transfer of a special case of the unsteady stagnation-point flow

This paper investigates the unsteady stagnation-point flow and heat transfer over a moving plate with mass transfer,which is also an exact solution to the unsteady Navier-Stokes(NS)equations.The boundary layer energy equation is solved with the closed form solutions for prescribed wall temperature and prescribed wall heat flux conditions.The wall temperature and heat flux have power dependence on both time and spatial distance.The solution domain,the velocity distribution,the flow field,and the temperature distribution in the fluids are studied for different controlling parameters.These parameters include the Prandtl number,the mass transfer parameter at the wall,the wall moving parameter,the time power index,and the spatial power index.It is found that two solution branches exist for certain combinations of the controlling parameters for the flow and heat transfer problems.The heat transfer solutions are given by the confluent hypergeometric function of the first kind,which can be simplified into the incomplete gamma functions for special conditions.The wall heat flux and temperature profiles show very complicated variation behaviors.The wall heat flux can have multiple poles under certain given controlling parameters,and the temperature can have significant oscillations with overshoot and negative values in the boundary layers.The relationship between the number of poles in the wall heat flux and the number of zero-crossing points is identified.The difference in the results of the prescribed wall temperature case and the prescribed wall heat flux case is analyzed.Results given in this paper provide a rare closed form analytical solution to the entire unsteady NS equations,which can be used as a benchmark problem for numerical code validation.     

利用电磁法研究HMX与TATB混合钝感炸药的冲击起爆特性

为研究含有少量奥克托金(HMX)且以三氨基三硝基苯(TATB)为基的高能钝感炸药PBX-3的冲击起爆反应增长规律,采用火炮驱动蓝宝石飞片的方法和铝基组合式电磁粒子速度计技术进行了一维平面冲击实验。通过实验测量撞击表面及内部不同深度处的冲击波后粒子速度,得到PBX-3炸药的Hugoniot关系。根据冲击波示踪器所测数据绘制了炸药到爆轰的时间-距离(x-t)图,获得了反映炸药冲击起爆性能的Pop关系。将入射压力为12.964 GPa时达到爆轰的6条速度曲线修整成相同零点,通过读取6条曲线的分离点即反应区末端的C-J点,计算出化学反应区时间和宽度。     

阴离子-π复合物(I-·C6F6)的成键分析

最近Anst?ter, et al. 发表了对阴离子-π复合物(I^-·C₆F₆)的第一个定量谱学测量[J. Am. Chem. Soc. 141, 6132 (2019)]，认为成键作用中相关作用占41%，静电作用占23%，得出相关作用占主导的结论. 本研究表明，该文献的“静电作用”中混入了Pauli排斥作用，后者在数值上抵消了前者的作用. 在复合物I^-·C₆F₆中，发现静电作用是相关作用的两倍多，因而阴离子-π复合物中仍应是静电作用占主导.     

Scale-up of bubbling fluidized beds with continuous particle flow based on particle-residence-time distribution

Few studies have investigated scale-up of the residence-time distribution（RTD） of particles in bubbling fluidized beds（BFBs） with continuous particle flow.Two approaches were investigated in this study:first,using well-known scaling laws that require changes in particle properties and gas velocity;second,using a simple approach keeping the same particles and gas velocity for different beds.Our theoretical analysis indicates it is possible to obtain similar RTDs in different BFBs with scaling laws if the plug-flow residence time(t_plug) is changed as m^0.5,where m is the scaling ratio of the bed;however,neither approach can ensure similar RTDs if t_plugis kept invariant.To investigate RTD variations using two approaches without changing t_plug,we performed experiments in three BFBs.The derivatives d?（θ）/dθ（where E（θ） is the dimensionless RTD density function and θ is the dimensionless time） in the early stage of the RTDs always varied with m-1,which was attributed to the fact that the particle movement in the early stage were mainly subject to dispersion.Using the simple approach,we obtained similar RTDs by separately treating the RTDs in the early and post-stages.This approach guarantees RTD similarity and provides basic rules for designing BFBs.     

现代物理技术在IPM植保中的防控机理及应用研究进展

物理防治突破了作物病虫害防治的传统理念和农业生产模式,减少了化学农药的使用,是保证粮食安全和提高农产品质量的重要举措,对生态环境的良性循环具有重要意义.本文介绍了光、电、磁、声等物理植保技术防治病虫害的机理,综述了光、电、磁、声、温度等现代物理技术在作物病虫害综合防治中的应用研究进展,分析了作物病虫害物理防治的不足,展望了现代物理植保技术在病虫害防治中的应用前景,提出了几点建设性意见,以期为现代物理植保技术在病虫害综合治理(IPM)研究及应用中提供参考,实现农业可持续发展.