深凹露天矿高陡边坡稳定性分析与设计优化

以首钢水厂铁矿为依托工程,在系统的边坡工程地质勘查、岩体结构、水文地质调查与渗流场分析、矿区地应力场测量和矿岩物理力学特性测试的基础上,采用固-流耦合的有限差分法、离散单元法和极限平衡分析法相结合的方法,进行了水厂铁矿高陡边坡稳定性的系统分析研究和边坡优化设计,使水厂铁矿各分区的总体边坡角提高了1～6°.     

退火温度对KDP晶体光学均匀性的影响研究

 研究了磷酸二氢钾（KDP）晶体热退火前后光学均匀性的变化，发现适当温度下退火可以降低KDP晶体的内应力，提高晶体的消光比，从而提高晶体的光学均匀性。实验证明，50℃下退火即可消除部分内应力，110℃下退火可以消除生长鬼影和鬼线。但是,退火温度太高（如170℃）,也可能使晶体的均匀性降低。     

Synthesis and Characterization of a Ruthenium(II) Complex for Photovoltaic Cells

We have designed and synthesized a new ruthenium complex, [(5‐amino‐1,10‐phenanthroline)bis(4,4′‐dicarboxylic acid‐2,2′‐bipyridine)]ruthenium(II) by introducing two types of ligands, 5‐amino‐1,10‐phenanthroline and 4,4′‐dicarboxylic acid‐2,2′‐bipyridine. We investigated the electronic, spectroscopic, electrochemical, and photovoltaic properties of the Ru(II) complex. The short‐circuit current density and overall solar‐to‐electric energy conversion efficiency of photovoltaic cells made with this Ru(II) complex were found to be 8.9 mA/cm² and 2.1%, respectively. A series of analogous Ru(II) complexes have also been synthesized and investigated to compare the effects of functional groups on various ligands. HOMO‐LUMO energies and molecular orbital surfaces have been investigated using semiempirical quantum chemical methods.     

Novel tri-carbazole modified fluorene host material for highly efficient solution-processed blue and green electrophosphorescent devices

A series of novel solution-processable small-molecule host materials: 2DPF-TCz, 2SBF-TCz, 27DPF-TCz, and 27SBF-TCz comprising a fluorene monomer as the rigid core and tri-carbazole as the periphery have been designed and synthesized, and their optical, electrochemical, and thermal properties have been fully characterized. The host materials exhibit high glass-transition temperatures (231–310 °C) and high triplet energy levels (2.61–2.73 eV). High-quality amorphous thin films can be obtained by spin-coating the host materials from solutions. It is found that the HOMO level of the host materials can be tuned by linking the tri-carbazole unit to the 2,7 positions of the fluorine core, resulting in appropriate HOMO energy levels (−5.36 to −5.23 eV) for improved hole-injection in the device. Solution-processed blue and green electrophosphorescent devices bases on the developed host materials exhibit high efficiencies of 21.2 and 34.8 cd A⁻¹, respectively.     

G-Protein-Coupled Receptor–Membrane Interactions Depend on the Receptor Activation State

G-protein-coupled receptors (GPCRs) are the largest family of human membrane proteins and serve as primary targets of approximately one-third of currently marketed drugs. In particular, adenosine A₁ receptor (A₁AR) is an important therapeutic target for treating cardiac ischemia–reperfusion injuries, neuropathic pain, and renal diseases. As a prototypical GPCR, the A₁AR is located within a phospholipid membrane bilayer and transmits cellular signals by changing between different conformational states. It is important to elucidate the lipid–protein interactions in order to understand the functional mechanism of GPCRs. Here, all-atom simulations using a robust Gaussian accelerated molecular dynamics (GaMD) method were performed on both the inactive (antagonist bound) and active (agonist and G-protein bound) A₁AR, which was embedded in a 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC) lipid bilayer. In the GaMD simulations, the membrane lipids played a key role in stabilizing different conformational states of the A₁AR. Our simulations further identified important regions of the receptor that interacted distinctly with the lipids in highly correlated manner. Activation of the A₁AR led to differential dynamics in the upper and lower leaflets of the lipid bilayer. In summary, GaMD enhanced simulations have revealed strongly coupled dynamics of the GPCR and lipids that depend on the receptor activation state. © 2019 Wiley Periodicals, Inc.     

Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge

A major challenge in computer-aided drug design is the accurate estimation of ligand binding affinity. Here, a new approach that combines the adaptive steered molecular dynamics (ASMD) and partial atomic charges calculated by semi-empirical quantum mechanics (SQMPC), namely ASMD-SQMPC, is suggested to predict the ligand binding affinities, with 24 HIV-1 protease inhibitors as testing examples. In the ASMD-SQMPC, the relative binding free energy (ΔG) is reflected by the average maximum potential of mean force (<PMF>_max) between bound and unbound states. The correlation coefficient (R²) between the <PMF>_max and experimentally determined ΔG is 0.86, showing a significant improvement compared with the conventional ASMD (R² = 0.52). Therefore, this study provides an efficient approach to predict the relative ΔG and reveals the significance of precise partial atomic charges in the theoretical simulations.     

二溴硝基偶氮胂光度法测定矿物岩石中微量镁

研究了新显色剂二溴硝基偶氮胂与Mg~( )的显色反应及其影响因素,其表观摩尔吸光系数为2.3×10~4Mg~(2 )量在0～20μg/25ml范围内符合比耳定律,可用于矿物岩石中镁的测定,操作简便,结果满意.     

紧束缚模型方法及其在DNA分子中的应用

近年来,紧束缚模型方法被广泛应用于计算生物大分子体系.本文从第一性原理出发,根据紧束缚近似的思想,推导出生物大分子体系中的单电子运动方程.在此基础上给出了紧束缚模型方法中所涉及参数(在位能和迁移积分)的计算公式,在理论上完善了紧束缚模型方法.我们将所提出的参数化方法应用于理想B型DNA分子,给出了各种序列组合下的在位能和迁移积分.此外,我们还计算了周期性DNA分子poly(A)-poly(T)和poly(G)-poly(C)中空穴在位能和迁移积分随格点间距离的变化,为改进现有的SSH极化子模型提供了新的思路,有助于DNA中电荷输运的极化子机理的研究.     

金属Zn液态结构变化的研究

利用ＴＢ模型给出的原子间相互作用势详细计算了不同温度下Ｚｎ的双体分布函数ｇ（ｒ），结果发现随着温度的不断降低，液态金属Ｚｎ的ｇ（ｒ）第一峰变得高而尖，第二峰由弱变强，说明了液态金属Ｚｎ的有序度随温度降低而不断增强；利用键对分析技术统计了液态金属Ｚｎ在不同温度下的键取向序参数、键对数。键取向序参数及键对数随温度的变化，进一步证明了低温液态的有序度高于高温液态，从而充分说明液态金属在不同温度下有不同的结构形式，而不像人们想象得那样杂乱无章。