分光光度法研究在氯化钠-四丁基溴化铵体系中Au(Ⅲ)与U(Ⅵ)、Ce(Ⅲ)、Mg(Ⅱ)和Cu(Ⅱ)的浮选分离

用分光光度法研究了氯化钠和四丁基溴化铵浮选分离金的行为及与一些金属离子分离的条件。结果表明,当溶液中氯化钠和四丁基溴化铵的浓度分别为2.5×10-3mol/L和4.0×10-4mol/L,pH3.0时,Au(Ⅲ)可与U(Ⅵ)、Ce(Ⅲ)、Mg(Ⅱ)和Cu(Ⅱ)离子定量分离,对合成水样中Au(Ⅲ)的分离和测定,结果满意。     

理论研究F2BN3多聚体的结构特色和热力学稳定性

在密度泛函理论（DFT）B3LYP/6-311+G*水平上计算研究了叠氮二氟硼多聚体(F2BN3)n (n=1-4),获得了它们的结构和热力学性质,讨论了几何参数随聚合度的变化趋势。多聚体(F2BN3)2-4的优化构型均为由不同子体系的叠氮基α−N和B原子相连形成的环状结构。三聚体的船扭式构象比椅式构象的结合能低10.54 kJ•mol-1;四个新获得的四聚体的结合能差异较大,大小为3.1~45.65 kJ•mol-1。由焓变可知,单体形成二聚体在热力学上是不利的,而形成三聚体和四聚体在高达1200 K的温度下是有利的,同时分析比较了后续反应的热力学参数。     

可逆加成-断裂链转移自由基聚合法合成梳型磺化聚醚醚酮

以带双硫酯取代基聚醚醚酮为大分子链转移剂, 采用可逆加成-断裂链转移自由基聚合(RAFT)法合成不同接枝率的磺化聚醚醚酮(g-SPEEK), 并对其结构进行表征. 在单体/链转移剂/引发剂的投料比(摩尔比)为50:4:1, 温度为70 ℃, 反应24 h, 得到聚合物膜的离子交换容量和吸水率分别为1.312 mmol/g和43.51%, 其溶胀率为5.05%, 低于Nafion膜的11.50%. 热重分析(TGA)结果表明该梳型g-SPEEK具有较好的热力学稳定性, 且该聚合物膜具有与Nafion膜相当的抗氧化性. 在相同的离子交换容量下, 梳型g-SPEEK比主链型SPEEK具有更好的H⁺离子透过性能.     

新型多巴胺D3受体抑制剂的发现

根据最新解析的多巴胺D3受体的晶体结构进行活性位点分析, 建立了基于受体的药效团模型, 并对Asinex Gold Collection 数据库进行筛选, 选择7个化合物进行生物活性测试, 得到了高活性新型多巴胺受体抑制剂(04932482), 它对多巴胺D3受体抑制率达85.45%, 其Ki值为(806.75±34.58) nmol/L. 进一步对活性化合物进行结构分析, 研究了其与受体相互作用的模式, 并以此为指导提出以04932482为先导化合物进行结构改造的方向.     

High accuracy calculation of the hydrogen negative ion in strong magnetic fields

Using a full configuration-interaction method with Hylleraas-Gaussian basis function, this paper investigates the 1¹0⁺, 1¹(–1)⁺ and 1¹(–2)⁺ states of the hydrogen negative ion in strong magnetic fields. The total energies, electron detachment energies and derivatives of the total energy with respect to the magnetic field are presented as functions of magnetic field over a wide range of field strengths. Compared with the available theoretical data, the accuracy for the energies is enhanced significantly. The field regimes 3 < γ < 4 and 0.02 < γ < 0.05, in which the 1¹(–1)⁺ and 1¹(–2)⁺ states start to become bound, respectively, are also determined based on the calculated electron detachment energies.     

强磁场中氢负离子的基态与低激发态

在球坐标系下采用组态相互作用方法,计算了磁场中氢负离子基态与低激发态的能量和结合能.在径向采用高阶B-spline基组,有效地处理了电子关联;角向采用超球谐函数基组,简化了矩阵元角度部分的计算,使计算效率得到了大幅度的提高.用上述方法计算的磁场中氢负离子基态与低激发态能量的高精度结果与已有理论和计算数据作了详细的比较.结果表明,此方法适用于磁场为β=0.000 1~1.0（此处β=1.0时,对应磁场为4.710 8×105T）范围内的精确计算.     

The isolated critical value phenomenon in local－global riddling bifurcation

A chaotic synchronized system of two coupled skew tent maps is discussed in this paper. The locally and globally riddled basins of the chaotic synchronized attractor are studied. It is found that there is a novel phenomenon in the local－global riddling bifurcation of the attractive basin of the chaotic synchronized attractor in some specific coupling intervals. The coupling parameter corresponding to the locally riddled basin has a single value which is embedded in the coupling parameter interval corresponding to the globally riddled basin, just like a breakpoint. Also, there is no relation between this phenomenon and the form of the chaotic synchronized attractor. This phenomenon is found analytically. We also try to explain it in a physical sense. It may be that the chaotic synchronized attractor is in the critical state, as it is infinitely close to the boundary of its attractive basin. We conjecture that this isolated critical value phenomenon will be common in a system with a chaotic attractor in the critical state, in spite of the system being discrete or differential.     

测度熵计算中映射不变分布的应用

构造计算测度熵(MetricEntropy)的马尔可夫划分(MarkovPartition)时,对于非线性映射采取等似然假设,影响精度。提出用计算映射的不变分布来进行改进;对逻辑映射导出映射不变分布的算式及迭代格式,进行了测度熵的计算;计算表明,迭代次数不多时即能得出较好结果。     

An alternating periodic－chaotic ISI sequence of HH neuron under external sinusoidal stimulus

A study of Hodgkin－Huxley (HH) neuron under external sinusoidal excited stimulus is presented in this paper. As is well known, the stimulus frequency is to be considered as a bifurcate parameter, and numerous phenomena, such as synchronization, period, and chaos appear alternatively with the changing of the stimulus frequency. For the stimulus frequency less than 2f_B (f_B being the base frequency in this paper), the simulation results demonstrate that the single HH neuron could completely convey the sinusoidal signal in anti-phase into interspike interval (ISI) sequences. We also report, perhaps for the first time, another kind of phenomenon, the beat phenomenon, which exists in the phase dynamics of the ISI sequences of the HH neuron stimulated by a sinusoidal current. It is shown furthermore that intermittent transition results in the general route to chaos.     

(S)-(+)-姜黄烯的立体选择性全合成

利用不对称双羟化反应和Raney镍的原位还原,高对映选择性和高产率地实现了(S)-(+)-α-姜黄烯(1)的立体选择性合成.用MsCl保护化合物7a和7b时,发现了有趣的消除和重排反应,得到对应的二烯化合物8.