Solubility of methane in octane + ethanol at temperatures from 303.15 K to 333.15 K and pressures up to 12.01 MPa

Solubility of methane in octane + ethanol was measured at temperatures ranging from 303.15 K to 333.15 K and pressures ranging from 2.60 MPa to 12.01 MPa. Experimental data were analyzed using the Soave-Redlich-Kwong equation of state with three types of mixing rules, and the estimated average deviation from the experimental solubility data was less than 3.5 %.     

Relativistic Mean Field Study of the Z=117 Isotopic Chain

The properties of the Z = 117 isotopic chain are studied within the framework of the axially deformed relativistic mean field theory （RMFT） in the blocked BCS approximation. The ground-state properties, such as hinging energies, deformations as well as the possible α decay energies and lifetimes are calculated with the parameter set of NL-Z2 and compared with results from the finite range droplet model. The analysis by RMFT shows that the isotopes in the range of mass number A =291 ~ 300 exhibit higher stability, which suggests that they may be promising nuclei to be hopefully synthesized in the lab among the nuclei Z = 117.     

Unified fission model for proton emission

The unified fission model (UFM) combining with the phenomenological assault frequency has been carried out to investigate the proton-radioactivity half-lives of spherical proton emitters. The results are in good agreement with the experimental data and other theoretical values, and newly observed spherical proton emitters have been analyzed. Finally, the effect of angular momentum transfer on half-life of proton emission has been discussed in detail and a formula can be used to describe this relationship.     

壳聚糖与N-异丙基丙烯酰胺接枝共聚

壳聚糖与N-异丙基丙烯酰胺接枝共聚;温敏性     

First total synthesis of isoquinolinone alkaloid marinamide and its methyl ester

The first total synthesis of isoquinolinone alkaloid marinamide 1 and its methyl ester 2 was described. The key steps involved a regioselective Frieclel-Crafts reaction of 1-benzyl-1H-pyrrole to form the intermediate 8.     

电场和应力作用下氮钝化扶手型氧化锌纳米带的电子结构和磁特性

采用密度泛函理论(DFT)方法,在LDA+U水平下详细研究了电场和应力作用下氮钝化扶手型氧化锌纳米带(NA8-ZnONRs)的电子结构和磁特性。对体系的电子结构和磁性进行详细的计算,结果表明：本征扶手型氧化锌纳米带(A8-ZnONRs)是无磁性P型半导体。氮钝化后NA8-ZnONRs具有铁磁金属性,其磁性主要来源于N2p轨道(2.56μ_B)和O2p轨道(0.69μ_B)电子的自旋极化,总磁矩为3.21μ_B。NA8-ZnONRs体系对X方向电场有较强的响应,通过调节X方向电场的幅度,可以有效调节体系的磁矩。在X方向电场作用下体系仍具有铁磁金属性,磁性也主要来源于N2p和O2p轨道电子的自旋极化。施加X方向应力作用后,体系仍表现为铁磁金属性。与NA8-ZnONRs纳米带磁矩相比,体系的总磁矩均发生了较大幅度的增长,表明体系对应力作用具有较明显的相应。但随着应力幅度的调节,总磁矩的变化较平坦。表明施加应力可以有效调节体系的磁矩,但在较小应力范围内,体系对应力变化的相应不明显。     

Mn掺杂LiFePO4的第一性原理研究

采用基于密度泛函理论的第一性原理方法, 计算了不同Mn掺杂浓度LiFe_1-xMn_xPO₄ (x=0,0.25,0.50,0.75) 的电子结构. 同时采用流变相辅助高温固相碳热还原法制备了LiFe_1-xMn_xPO₄ (x= 0,0.25,0.50,0.75) 材料. 理论计算表明: LiFePO₄具有E_g = 0.725 eV的带隙宽度, 为半导体材料. 通过Fe位掺杂25%的Mn离子可最大程度地 减小材料带隙宽度、降低Fe---O键及Li---O键键能, 进而提高材料的电子电导率及锂离子扩散速率. 实验结果亦表明, 当Mn掺杂量x=0.25时, 材料具有最优的电化学性能, 其具有约为158 mAh· g^-1的放电比容量以及551 Wh· kg^-1的能量密度. 理论计算与实验结果非常符合.     

Study on CYCIAE-100 radiation field and residual radioactivity

The accelerators should be properly designed to make the radiation field produced by beam loss satisfy the dose limits. The radiation field for high intensity H- cyclotron includes prompt radiation and residual radiation field. The induced radioactivity in accelerator components is the dominant source of occupational radiation exposure if the accelerator is well shielded. The source of radiation is the beam loss when cyclotron is operating. In this paper, the radiation field for CYCIAE-100 is calculated using Monte Carlo method and the radioactive contamination near stripping foil is studied. A method to reduce the dose equivalent rate of maintenance staff is also given.     

Pt_nAl(n=1—8)小团簇的密度泛函理论研究

采用密度泛函理论方法,在BPW91/LANL2DZ水平下详细研究了Pt n Al(n=1—8)团簇的几何结构、稳定性和电子性质.同时,分析了团簇的结构演化规律、平均结合能、二阶能量差分、能隙、磁性、Mulliken电荷和电极化率.结果表明:除Pt2Al外,所有Pt n Al(n=1—8)团簇的基态几何结构都可以用Al原子替换Pt n+1基态构型中的Pt原子得到,且Al原子位于较高的配位点上.二阶能量差分、能隙的分析结果表明,PtAl和Pt4Al团簇相对其他团簇具有较高的稳定性.Mulliken电荷分析表明,Al原子所带的电荷转移到Pt原子上,Al原子是电荷的捐赠者.磁性的分析说明,单个Al原子的加入对Pt n团簇的平均每原子磁矩随尺寸的变化趋势没有影响,但总体上降低了Pt n团簇的平均磁矩.极化率的研究表明,富Pt团簇的非线形光学效应强,容易被外场极化.     

Pdn(n=1~9)团簇的结构及磁性的第一性原理计算简

采用密度泛函理论中的广义梯度近似泛函BPW91和三参数杂化密度泛函B3LYP对Pdn(n=1~9)团簇的结构、稳定性和磁性进行了详细的计算.两种泛函得到了相同的稳定结构,除n=3、4外,两种方法得到的基态结构是完全一致的,但在n=3、4时用三参数杂化密度泛函B3LYP得到的基态结构与文献[8,9,23]的相同.两种方法得到的平均配位数和平均键长有相似的变化规律,总体上随团簇尺寸的增大而增大,n=2~5时,增幅较大,n=5~9时,增幅较小.两种方法得到团簇能量的二阶差分、分裂能在n=4时均有较大的值,说明相对应的团簇具有较高的稳定性、较低的化学活性.两种方法得到团簇的平均每原子磁矩随团簇尺寸的增大有逐渐减小的趋势,个别团簇有振荡.结果表明两种泛函都可以描述团簇结构、稳定性和磁性的演变规律,但B3LYP泛函可以更加精确地描述Pdn团簇的结构演化.