RbNiCl_3晶体的局域结构、吸收光谱和顺磁g因子的统一解释

利用完全对角化方法和强场耦合方案,采用半自洽场(semi-SCF)自由Ni2 的d轨道模型,点电荷—偶极子模型和Ni2 -6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型研究,建立了含有过渡族金属离子的晶体的局域结构与吸收光谱和顺磁g因子之间的定量关系,对RbNiCl3晶体的局域结构,吸收光谱和顺磁g因子作出了统一解释,所得理论计算结果与实验值符合得很好.这对进一步研究掺杂顺磁离子晶体的结构,光学,磁学,热学,电子顺磁共振参量,高压,精细结构等性质和了解晶体的结构信息提供了一种可行的方法.     

ICP-AES法测定玉米秸秆中的微量元素含量

采用高压硝化罐处理样品,以ICP-AES法测定了我国山西、北京、新疆、山东、内蒙、甘肃、陕西、吉林、云南、江苏10个不同省区不同品种玉米秸秆中Zn,Mg,Mn,Sr,Fe,Co,Ni和Se八种微量元素的含量。实验确定加入5 mL硝酸、3 mL高氯酸以及3 mL氢氟酸,将硝化罐置于130 ℃油浴中4 h,即可将样品完全消解。此方法测定各地区玉米秸秆中Zn的回收率在96.5％～103.8％之间,Mg的回收率在98.0％～102.5％之间,Mn的回收率在95.7％～104.1％之间,Sr的回收率在97.1％～103.2％之间,Fe的回收率在95.1％～101.3％之间,Co的回收率在95.1％～104.5％之间,Ni的回收率在97.0％～103.5％之间以及Se的回收率在95.9%～104.6％之间。所有元素测定结果的相对标准偏差均小于5.00%。方法简便、快速、灵敏度高、准确性好、可多元素同时测定,且对环境污染小。     

Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations

The thermal stability of Ti@Al core/shell nanoparticles with different sizes and components during continuous heating and cooling processes is examined by a molecular dynamics simulation with embedded atom method. The thermodynamic properties and structure evolution during continuous heating and cooling processes are investigated through the characterization of the potential energy, specific heat distribution, and radial distribution function(RDF). Our study shows that, for fixed Ti core size, the melting temperature decreases with Al shell thickness, while the crystallizing temperature and glass formation temperature increase with Al shell thickness. Diverse melting mechanisms have been discovered for different Ti core sized with fixed Al shell thickness nanoparticles. The melting temperature increases with the Ti core radius. The trend agrees well with the theoretical phase diagram of bimetallic nanoparticles. In addition, the glass phase formation of Al–Ti nanoparticles for the fast cooling rate of 12 K/ps, and the crystal phase formation for the low cooling rate of 0.15 K/ps. The icosahedron structure is formed in the frozen 4366 Al–Ti atoms for the low cooling rate.