低密度SiO2气凝胶的结构与吸附特性研究

 低密度SiO₂气凝胶是一种新型纳米多孔材料,它不仅可作为惯性约束聚变的低温冷冻靶,还可作为HTO蒸汽的吸附剂用于放射性物质的环境监测。用SEM、TEM、BET、孔径分布等测试方法对低密度SiO₂气凝胶的微结构进行了研究;分别以水和苯作为吸附介质, 用吸附天平对其吸附特性进行了测试,并用BET吸附理论对其吸附结果进行了解释。     

吸附式空调的性能研究

1引言近年来固体吸附式制冷或热泵得到了制冷工程研究领域的普遍关注,已有各种吸附式制冷机／热泵被开发研制的报导,其中大多数是活性炭一甲醇、分子筛一水、硅胶一水、氯化钙一氨以及金属氢化物一氢等。其中比较典型的有太阳能热利用的间隙式制冷机［‘］、回热型循环制冷机［‘］和复叠式制冷系统［’］。新的热力循环,如热波型制冷循环l‘］和对流热波型制冷循环问也在不断研究探索之中。对吸附式制冷的研究兴趣主要在于这种制冷方式没有CFCS方面的问题、其价格效用比高、结构简单、与吸收式制冷系统比不需溶液泵或分馏装置,另外它…     

矿物流场冲击与极性吸附作用产物的红外光谱研究

 在马赫数M≥3冲击作用下和偶极矩大于或等于2.0极性分子的表面吸附作用条件下,对比了7种重要矿物微粒的红外吸收光谱特征及其变化,分析了7种矿物微粒的力学-结构效应以及表面基团的转化过程。     

天冬氨酸在Cu(001)表面吸附的扫描隧道显微镜研究

用扫描隧道显微镜(STM)研究了室温下天冬氨酸在Cu(001)表面的吸附行为.实验发现,在较 低的覆盖度下,天冬氨酸分子在Cu(001)表面存在两种吸附状态.从STM数据估算出两种吸附 状态下天冬氨酸分子在Cu(001)表面的扩散激活能分别为079±001eV,088±005eV. 随着覆盖度的提高,天冬氨酸分子最终在Cu(001)表面形成一均匀衬度的吸附层,但并不形 成有序吸附结构,也不能使台阶发生小面化.天冬氨酸分子的这些吸附特点是迄今研究过的 所有氨基酸在Cu(001)表面吸附时不具有的. 关键词： 表面吸附 扫描隧道显微镜 氨基酸     

Comparison of density-functional approaches and Monte Carlo simulations for free planar films of liquid

Density functionals proposed in the literature for describing the behaviour of liquid helium at T =0 K are examined. In so doing, several properties of the ground states of free films of superfluid ⁴ He are calculated by using zero- and finite-range density functional theories and these results are compared to that computed with Monte Carlo simulations. We mainly focus the attention on the energy per particle of the slabs, the surface tension and the width of the liquid-vacuum interfaces, all as a function of the inverse of coverage. The largest differences are found in the case of the surface widths. Received 26 July 1999     

N2H4在NiFe(111)合金表面吸附稳定性和电子结构的第一性原理研究

采用基于色散校正的密度泛函理论进行了第一性原理研究, 详细分析了肼(N₂H₄)在Ni₈Fe₈/Ni(111)合金表面稳定吸附构型的吸附稳定性和电子结构及成键性质. 通过比较发现, 肼分子以桥接方式吸附在表面的两个Fe原子上是最稳定的吸附构型, 其吸附能为-1.578 eV/N₂H₄. 同时发现, 肼分子在这一表面上吸附稳定性的趋势为: 桥位比顶位吸附更有利, 且在Fe原子上比在Ni原子上的吸附作用更强. 进一步分析了不同吸附位点上稳定吸附构型的电子结构、电荷密度转移以及电子局域化情况. 结果发现: 相同吸附位点的电子态密度图基本一致, 并且N原子的p轨道和与之相互作用的表面原子的d轨道之间存在态密度上的重叠; 吸附后电荷密度则主要从肼分子转移到表面原子之上; 在电子局域化函数切面图中也发现吸附后电子被局域到肼分子的N原子和相邻的表面原子之间. 这些电子结构的表征都充分说明肼分子与表面原子之间通过电荷转移形成了强烈的配位共价作用.     

Photoelectron diffraction study of a catalytically active overlayer: C2H2 on Pd{111}

A quantitative structure determination of a newly discovered (2×2) adsorption phase of acetylene chemisorbed on Pd{111} has been performed by scanned-energy mode photoelectron diffraction: this phase corresponds to the threshold coverage for the catalytic conversion of acetylene to benzene. The carbon atoms in the C₂H₂ molecule are located almost over bridge sites with a C–C bond length of 1.34+0.10 Å, the centre of the molecule being positioned almost over a hollow site. Of the two hollow sites the hcp site (directly above a second layer Pd atom) is favoured, particularly by a subset of the data most sensitive to this aspect of the structure, but the full analysis indicates that the fcc site (above a third layer Pd atom) cannot formally be excluded. The adsorption site adopted by acetylene in the higher coverage phase on Pd{111} is essentially identical. This is the dominant structure in the coverage regime which is catalytically active for the conversion of acetylene to benzene. The implications of these findings for acetylene coupling reactions over Pd{111} are discussed.     

Formation of ordered micro-porous membranes

Regular micro-porous polymeric membranes have recently been discovered by rapidly evaporating a solution of CS₂ containing poly(p-phenylene)-block-polystyrene [#!ref1!#]. 1,2-dichloroethane (a chlorated solvent in which polystyrene gel phase has never been observed) is also found to produce ordered structures, which definitively excludes eventual effect of the gelation process during the membrane formation. The observation of the solution surface during the solvent evaporation reveals the growing of micron-sized water droplets trapped at the surface and forming compact aggregates. The study of the solution/water interface shows that the water droplets profile is in agreement with the pore shape observed in the membranes. Moreover, the copolymer was found to precipitate at the interface, forming a layer encapsulating the droplets and preventing their coalescence. In that way, the final structure results from the droplets stacking under the action of large surface currents. Finally, we argue that the decisive element in the formation of ordered structures is the ability of the polymer to precipitate at the solution/water interface, which seems to be related the star-polymer microstructure. Received: 18 August 1998     

Studies on radon adsorption characteristics of different charcoals used as amplifiers for the track detectors

Ten sorts of charcoals were studied regarding their use as amplifier in the design of a personal dosimeter. It consists of a combination of a Makrofol detector and activated charcoal. The calibration factor for the Makrofol using the charcoals as an amplifier is about ten times higher comparing with an exposure without charcoal. The best results were obtained with Carboxen 563. The background radioactivity of charcoals must also be considered in the dosimeter's design.     

铁原子吸附联苯烯单层电子结构的第一性原理

联苯烯单层由碳原子的四元、六元和八元环组成,具有与石墨烯相似的单原子层结构.2021年5月,Science首次报道了该材料的实验合成,引起了科研工作者的极大关注.基于第一性原理的密度泛函方法,研究了铁原子在联苯烯单层的吸附构型并分析了其电子结构.结构优化、吸附能和分子动力学的计算表明,联苯烯单层的四元环空位是铁原子最稳定的吸附位点,吸附能可达1.56 eV.电子态密度计算表明铁3d电子与碳的2p电子有较强的轨道杂化,同时电荷转移计算显示铁原子向近邻碳原子转移的电荷约为0.73个电子,说明联苯烯单层与吸附的铁原子之间形成了稳定的化学键.另外,铁原子吸附于联苯烯单层后体系显磁性,铁原子上局域磁矩大小约为1.81μB,方向指向面外.因此,本文确认了联苯烯单层是比石墨烯更好的铁原子吸附载体且体系有磁性,这为研究吸附材料的电磁、输运、催化等特性提供了新的平台.