利用Gordon-Kim模型对NaCl物态方程的研究

 本文对孤立离子Hartree-Fock波函数的数值解出发，直接计算了NaCl晶体中各种离子对的相互作用势。结果表明，对不同的离子对，其短程作用势性质不同。对Na⁺-Cl^-离子对，其短程作用势为正，而对Cl^--Cl^-离子对和Na⁺-Na⁺离子对，对物理上感兴趣的大部分距离范围内，其短程作用势为负。在对以上的离子对势进行了解析拟合后，通过晶格动力学的方法计算了晶体的Grüneisen参数和物态方程，其结果与实验符合程度是令人满意的。     

压力对GdoBr:Eu晶场参数的影响

 在室温下测量了GdoBr:Eu的常压和高压荧光谱，光谱范围在13 000~21 500 cm^-1之间，压力至12 GPa。由光谱数据得到了Eu³⁺晶场能级随压力的变化曲线。⁷F_0～5能级随压力的变化规律比较复杂，而⁵D_0~2各能均随压力的升高几乎线性地降低。在基态谱项⁷F的49个状态上进行了晶场拟合计算，所得常压下的5个非零晶场参数分别为：B₀²＝-1 124.0 cm^-1，B₀⁴＝-969.6 cm^-1，B₄⁴＝827.9 cm^-1，B₀⁶＝889.6 cm^-1，B₄⁶＝377.0 cm^-1。高压下的计算结果表明，B₀⁴、B₀⁶这两个晶场参数随压力的增加而增大，B₄⁶随压力的增加而减小，而B₀²、B₄⁴随压力的变化有些起伏。晶场强度在8 GPa以下随压力增加而减小，其后开始变强。     

高温高压下二辉橄榄岩的阻抗谱实验研究

 在1.0～4.0 GPa压力、1 073～1 573 K温度和10^-1～10⁷ Hz频率条件下,利用SARLTON-1260阻抗-增益/相位分析仪,就位测定了二辉橄榄岩的阻抗谱。实验结果表明：二辉橄榄岩的阻抗谱对频率具有很强的依赖性,并从阻抗谱的测试原理（颗粒内部、颗粒边缘、样品与电极间的导电机制）上做出了解释;温度是决定二辉橄榄岩电导率的一个重要物理参数,电导率随着温度的升高而增大,lg σ与1/T之间符合Arrenhius关系式;在高压实验中第一次将压力作为测量二辉橄榄岩电导率重要的约束因素,随着压力的增大,电阻率升高、电导率降低。     

12C离子引起209Bi和238U裂变中质量分布的放射化学研究

在¹²C离子引起的²⁰⁹Bi和²³⁸U的裂变中,用放射化学方法分别测量了15个和17个裂变产物的产额.根据这些数据,用三种电荷分布假设计算了裂变碎片的质量分布.计算表明,等电荷位移假设得到的结果一般和裂变碎片高斯质量分布曲线拟合得最好.比较了²⁰⁹Bi(¹²C,f),²³⁸U(¹²C,f)以及我们较早测量得到的⁽197_Au(¹²C,f)的质量分布曲线,指出当裂变参数Z²/A>37时,质量分布宽度随Z²/A的增加而迅速增加.     

高压对以沸石分子筛基质的Eu（Ⅲ）稀土发光材料荧光光谱影响的研究

 本文研究了高压下无机微孔材料的相转变，并讨论了压力对离子交换的Eu（Ⅲ）NaA和Eu（Ⅲ）NaY两种以沸石分子筛为基质的稀土发光材料发光性质的影响。实验结果表明，对于不同基质材料，压力对Eu（Ⅲ）离子的光谱结构的影响，尤其是对⁵D₀→⁷F₁磁偶极跃迁与⁵D₀→⁷F₂电偶极跃迁强度比（I_m/I_e）的影响十分显著。对于Eu（Ⅲ）NaA样品来说，I_m/I_e值随压力的增加而增加，而对于Eu（Ⅲ）NaY样品，I_m/I_e值随压力的增加而减少。     

冲击压缩下金属的电导率测量

 探索了一种在兆巴压力冲击压缩下测量金属电导率的新方法——四电极垂向引线法，并用刻槽单晶蓝宝石作绝缘腔体，以消除分流效应对测量结果的影响。用二级轻气炮作为加载手段，测量了铁在终态平衡压力为101～208 GPa压力区间内的电导率（电导率从1.45×10⁶ S/m变化到7.65×10⁵ S/m）。将测量铁电导率的压力范围扩展到了200 GPa以上。实验结果表明，关于金属电导率的Bloch-Grüneisen公式在高达200 GPa冲击压力下仍然有效（对于ε-铁）。     

PDC材料烧结过程中钴在金刚石层中的扩散熔渗迁移机制

 讨论了PDC材料烧结过程中钴在金刚石层中的固相扩散、钴液熔渗、两次钴高浓度峰的“波浪”式迁移过程中的运动规律及其作用机制,并根据实验观测的数据进行了有关计算。结果表明：在5.8 GPa、1 300 ℃条件下,钴的扩散系数D≈1.6×10^-7 cm²/s,是一般常压及相同温度条件下钴固相扩散系数（3×10^-10 cm²/s）和相同压力条件下钴的液相扩散系数（5×10^-5 cm²/s）的中间值;对于粒度W≥10 μm的金刚石烧结体系,钴液熔渗作用时间非常短暂,略大于0.5 s,而对于W≤1 μm的超细金刚石烧结体系而言,钴熔渗作用时间为28 s,比粒度W≥10 μm的金刚石烧结要长得多;两次钴高浓度峰的迁移速度分别约为50 μm/s和100 μm/s。     

铝靶动态激光反射率的数值模拟

 从金属近自由电子模型——Prude/Fresnel理论出发，分析了激光作用下铝靶表面反射率的动态变化规律。通过对铝电导率与温度变化关系的数值模拟，得到了凝聚态、液态、气态反射率的动态变化规律，且与实验结果基本符合。当激光功率密度处于10¹¹~10¹⁵ W/cm^-2范围内时，由等离子体模型和局部热力学平衡（LTE）理论，亦得到了反射率随温度变化的数值模拟结果，与国外的实验结果符合得较好。     

用离子重叠-压缩模型对碱金属氢化物晶体中的H-离子压缩规律的研究

 利用离子重叠-压缩模型以及晶体结合能的变分计算方法，计算了碱金属氢化物LiH、NaH和KH晶体中描述H^-离子状态的参数β及其相对离子半径随压力的变化规律。得到的结果表明，未加外压力时，晶体中的H^-离子相对其孤立状态就已明显被压缩，而且压缩变化规律几乎与具体的晶体结构无关。这两点结论物理上都是合理的，并间接被同时得到的物态方程及结构相变压力的理论值与实验结果符合得非常好这一事实所证实。     

Zn0.83Mn0.17Se和ZnSe/Zn0.84Mn0.16Se超晶格材料中Mn2+的压力光谱研究

 采用压力光谱技术在低温下观测到了Mn²⁺离子的⁴T₁→⁶A₁跃迁,该谱线在Zn_0.83Mn_0.17Se和ZnSe/Zn_0.84Mn_0.16Se超晶格样品中有不同的压力行为,体材料中其压力系数为-42.4 peV/Pa,超晶格中为-29.5 peV/Pa。用晶体场理论计算得到体材料Zn_0.83Mn_0.17Se中Mn²⁺离子⁴T₁→⁶A₁谱线的压力系数为-38.3 peV/Pa,与实验结果基本一致。结合材料中发光峰积分强度随压力的变化关系进行分析,证实Mn²⁺离子的发光性质主要与其近邻的晶体场环境有关。     

A study on the electrochemical behaviour of polypyrrole films in concentrated aqueous alkali halide electrolytes

The electrochemical behaviour of polypyrrole films doped with dodecyl benzene sulfonate (PPy/DBS) in LiCl aqueous electrolytes has been investigated in order to find the electrolyte concentration suitable for the operation of PPy/DBS-based soft actuators. For this investigation, PPy/DBS films deposited on gold-coated quartz crystals by electropolymerization and simultaneous cyclic voltammetry and electrochemical quartz crystal microbalance techniques were used. During the first redox cycle, while large water movement is observed along with the counter ions in dilute electrolytes, such water transport in concentrated electrolytes is found to be very low. In dilute electrolytes, water molecules accompany counter ions as solvated molecules and due to osmotic effect. In concentrated electrolytes, water movement is less due to limited availability of free water as well as a smaller osmotic pressure difference. In highly concentrated aqueous electrolytes, the mass of the PPy/DBS film at the end of each redox cycle is found to drift, which can be controlled by changing the concentration of the electrolyte. The PPy/DBS films were also cycled at different scan rates in various alkali halide aqueous electrolytes of concentrations 0.1 and 1 M to determine the effective diffusion coefficients of alkali ions in the films. The effective diffusion coefficients were found to increase with the concentration of the electrolytes and decrease with the increase in size of cations.     

PRESSURE DEPENDENCE OF ELECTRON DENSITY DISTRIBUTION IN GLOW DISCHARGE

Based on a glow discharge model of analytic form developed recently and by using the available data for the diffusion coefficients and mobilities of electrons and positive ions, the pressure effects on the spatial distribution of the electron density n have been systematically calculated and analyzed, The gas employed in the study was pure argon and the pressure range was from 0.1 to 1Torr. Theoretical results were found to be consistent with the experimental observations.     

用扩展的Enskog理论预测正构烷烃的导热率

1引言在现代工业特别是化学工业和石油工业中，广泛涉及到物质传热过程。因此，作为表征物质热传导强弱的导热率是科研与生产必不可少的重要物性数据之一。作为物质导热率研究的一个方面，液体导热率的研究一直受到人们的关注。现在已有许多液体导热率关联方程发表，但这些方程往往适用范围较窄，是纯经验或半经验的，其理论性不强。只有Enskog公式＊中各参数的物理意义明确，所以此公式的实际应用有待进一步研究。本文用热压代替znsx。g公式中的体系压力，其中热压用un状态方程回来计算，找出正构烷烃分子硬球直径的变化规律，对正构烷烃…     

Dynamical screening and ionic conductivity in water from ab initio simulations

We present a method to calculate ionic conductivities of complex fluids from ab initio simulations. This is achieved by combining density functional theory molecular dynamics simulations with polarization theory. Conductivities are then obtained via a Green-Kubo formula using time-dependent effective charges of electronically screened ions. The method is applied to two different phases of warm dense water. We observe large fluctuations in the effective charges; protons can transport effective charges greater than +e for ultrashort time scales. Furthermore, we compare our results with a simpler model of ionic conductivity in water that is based on diffusion coefficients. Our approach can be directly applied to study ionic conductivities of electronically insulating materials of arbitrary composition, e.g., complex molecular mixtures under such extreme conditions that occur deep inside giant planets.     

Molecular dynamics in aqueous solutions of β-cyclodextrin

Water molecule mobility in ion-containing and nonionic aqueous solutions of β-cyclodextrin was studied by quasielastic neutron scattering (QENS). The total self-diffusion coefficients and their components corresponding to the contributions from collective (Lagrange type) and single-particle (jump diffusion) parts of molecular motions were determined. From the data obtained, one can conclude that the molecular mobility of free water in nonionic aqueous solutions of β-cyclodextrin with guest molecules (2-aminopyridine) proceeds by a single-particle mechanism. The addition of Pb²⁺ ions into the solution leads to increase in self-diffusion coefficients and growth of a bound water fraction.     

Mean distance of closest approach of ions: Lithium salts in aqueous solutions

Numerical values for the mean distance of closest approach of ions, “a”, for lithium salts in aqueous solutions are presented and discussed. These values were obtained from both experimental activity and diffusion coefficients, and estimated by using different theoretical approaches.     

PAN为基凝胶聚合物电解质自扩散系数的NMR研究

利用脉冲梯度场NMR方法直接测量了不同温度下的不同组分的PAN为基凝胶聚合物电解抽PAN-EC/PL-LiClO₄中锂离子的自扩散系数D.结果表明,锂离子的自扩散系数D依赖于锂盐质量分数x％,关且在x从5到20范围内,x=10时D有最大值.这与锂离子跳跃的传输机制及同时受到增塑剂EC与聚合物PAN网络的相互作用有关. 关键词：     

Electrokinetic and hydrodynamic properties of charged-particles systems

Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from nanometer-sized electrolyte ions to micron-sized charge-stabilized colloids. We review recent advances in theoretical methods for the calculation of linear transport coefficients in concentrated particulate systems, with the focus on hydrodynamic interactions and electrokinetic effects. Considered transport properties are the dispersion viscosity, self- and collective diffusion coefficients, sedimentation coefficients, and electrophoretic mobilities and conductivities of ionic particle species in an external electric field. Advances by our group are also discussed, including a novel mode-coupling-theory method for conduction-diffusion and viscoelastic properties of strong electrolyte solutions. Furthermore, results are presented for dispersions of solvent-permeable particles, and particles with non-zero hydrodynamic surface slip. The concentration-dependent swelling of ionic microgels is discussed, as well as a far-reaching dynamic scaling behavior relating colloidal long- to short-time dynamics.     

Oxygen permeability and stability of Ba0.5Sr0.5Co0.8Fe0.2O3−δ as an oxygen-permeable membrane at high pressures

Oxygen permeation fluxes across the dense Ba_0.5Sr_0.5Co_0.8Fe_0.2O_3−δ (BSCFO) membrane disks were measured under an air/helium oxygen partial pressure gradient at high pressures (up to 10 atm) and various temperatures (973–1123 K). The fabricated BSCFO membrane exhibited good oxygen permeability with a high oxygen permeation flux of 2.01 ml min^− 1cm^− 2 (thickness: 1.37 mm) at 1123 K and 10 atm. Oxygen permeation results were analyzed theoretically using the surface exchange current model. The dependences of the oxygen permeation fluxes on the oxygen partial pressure gradient, suggested that the bulk oxygen ionic diffusion was the rate-limiting step for the overall oxygen permeation process across the BSCFO membrane. The ambipolar diffusion coefficients (D_a), the oxygen vacancy diffusion coefficients (D_v) and the oxygen ionic conductivities (σ_i) of the BSCFO material at different temperatures (973–1123 K) were calculated. It was found that BSCFO possessed high oxygen diffusion coefficients and ionic conductivities, which resulted in the good oxygen permeability of BSCFO. In addition, the BSCFO membrane exhibited good stability of oxygen permeation at 1123 K, while the deterioration of oxygen permeation stability was observed at 1098 K due to structural changes occurring at the surface of the BSCFO membrane disk as demonstrated by XRD.