THEORETICAL CALCULATION ON THE PAIR POTENTIALS BETWEEN LIGHT RARE-EARTH METALLIC ATOMS

In order to calculate the pair potentials between light rare-earth metallic atoms with double hexagonal close-packed (dhcp) crystal structure, a M?bius inversion transform formula for the dhcp structure is proposed. The pair potentials for the light rare-earth atoms are calculated by this formula. These pair potentials are fitted to the analytic Morse-type potential expressions.     

纳米晶交换耦合稀土永磁体α－Fe／Nd_2Fe_(14)B的居里温度及磁性能随温度变化关系研究

从铁磁体材料原子中电子间静电交换相互作用出发,结合Ｈｅｉｓｅｎｂｅｒｇ铁磁性理论,从原子分子设计的角度,针对ＮｄＦｅＢ基稀土永磁材料的晶体结构及原子占位特征,提出了提高居里温度ＴＣ的三条途径,在此基础上,利用熔体快淬工艺合成了具有高ＴＣ和磁性能的高温度稳定性的纳米晶稀土永磁体材料,并对其微结构及磁性能分别进行了表征和振动样品磁强计（ＶＳＭ）的测试与讨论。     

磁流变智能液场致微结构变化的Monte Carlo模拟

从磁流变液中存在的各种相互作用势出发，对Ｎ＝１００个球形羰基铁颗粒均匀分布于一正方形二维体系之中的物理模型，利用ＭｏｎｔｅＣａｒｌｏ方法和Ｍｅｔｒｏｐｌｉｓ算法着重计算了磁流变智能液的场致微结构变化。计算结果表明，磁流变液（ＭＲＦ）的流变效应在外磁场中的变化是由于其ＭＲＦ中磁性颗粒的成链团簇有序化所致。这与磁流变液在外磁场中熵的下降和对ＭＲＦ的光学显微镜观察结果是一致的。     

官能团及修饰位点对金属有机骨架化合物（MOFs）CO2/CH4分离性能的影响：蒙特卡洛模拟研究

In order to explore the in uence of modification sites of functional groups on landfill gas (CO₂/CH₄) separation performance of metal-organic frameworks (MOFs), six types of organic linkers and three types of functional groups (i.e. -F, -NH₂, -CH₃) were used to construct 36 MOFs of pcu topology based on copper paddlewheel. Grand canonical Monte Carlo simulations were performed in this work to evaluate the separation performance of MOFs at low (vacuum swing adsorption) and high (pressure swing adsorption) pressures, respectively. Simulation results demonstrated that CO₂ working capacity of the unfunctionalized MOFs generally exhibits pore-size dependence at 1 bar, which increases with the decrease in pore sizes. It was also found that -NH₂ functionalized MOFs exhibit the highest CO₂ uptake due to the enhanced Coulombic interactions between the polar -NH₂ groups and the quadrupole moment of CO₂ molecules, which is followed by -CH₃ and -F functionalized ones. Moreover, positioning the functional groups -NH₂ and -CH₃ at sites far from the metal node (site b) exhibits more significant enhancement on CO₂/CH₄ separation performance compared to that adjacent to the metal node (site a).