Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

We present a simple and fast algorithm to test the thermodynamic stability and determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the constituent elements. If the material is found to be stable, the region of stability, in terms of the constituent elemental chemical potentials, is determined from the intersection points of hypersurfaces in an (n−1)$(n-1)$-dimensional chemical potential space, where n$n$ is the number of atomic species in the material. The input required is the free energy of formation of the material itself, and that of all competing phases. Output consists of the result of the test of stability, the intersection points in the chemical potential space and the competing phase to which they relate, and, for two- and three-dimensional spaces, a file which may be used for visualization of the stability region. We specify the use of the program by applying it both to a ternary system and to a quaternary system. The algorithm automates essential analysis of the thermodynamic stability of a material. This analysis consists of a process which is lengthy for ternary materials, and becomes much more complicated when studying materials of four or more constituent elements, which have become of increased interest in recent years for technological applications such as energy harvesting and optoelectronics. The algorithm will therefore be of great benefit to the theoretical and computational study of such materials.     

电沉积锌钴磷合金时阴极行为的研究

用动电位扫描法研究了在氯化物镀液中电沉积Ｚｎ－Ｃｏ－Ｐ合金时的阴极行为。认为在镀液中加入配体柠檬酸钠可以提高阴极极化。加入次磷酸钠有利于合金镀层的形成。     

Molecular association complex of urea with polyethylene: 3. Structural studies of the complex

The crystal structure of urea-polyethylene complex in the hexagonal form, obtained by one of our preparation methods, is analysed by X-ray power diffractometry. In this analysis, the fixed molecular parameters of urea are used, and three models with respect to rotational disorder of the guest polyethylene molecule are assumed. It is shown that the host lattice structure constructed by urea molecules is essentially the same as that of urea-n-paraffin complex. Effects of the disorder structure of the guest on X-ray scattering of the complex are presented. However, there is a difficulty in identifying the disorder structure by X-ray analysis. With the aid of a potential energy calculation between the hexagonal urea tunnel and the guest molecule, a rotational disorder model is preferred.     

2,6-萘二甲酸二甲酯与一些二甲基萘所形成的激基复合物

2,6-萘二甲酸二甲酯与一些二甲基萘可以形成激基复合物。本文通过稳态和动态荧光光谱研究了这类激基复合物的形成与分子结构的关系。结果表明,尽管这些二甲基萘的电离能基本相同,但因取代基位置不同使分子中电荷分布不同,从而影响了激基复合物的形成能力。     

Calmodulin Supports TRPA1 Channel Association with Opioid Receptors and Glutamate NMDA Receptors in the Nervous Tissue

Transient receptor potential ankyrin member 1 (TRPA1) belongs to the family of thermo TRP cation channels that detect harmful temperatures, acids and numerous chemical pollutants. TRPA1 is expressed in nervous tissue, where it participates in the genesis of nociceptive signals in response to noxious stimuli and mediates mechanical hyperalgesia and allodynia associated with different neuropathies. The glutamate N-methyl-d-aspartate receptor (NMDAR), which plays a relevant role in allodynia to mechanical stimuli, is connected via histidine triad nucleotide-binding protein 1 (HINT1) and type 1 sigma receptor (σ1R) to mu-opioid receptors (MORs), which mediate the most potent pain relief. Notably, neuropathic pain causes a reduction in MOR antinociceptive efficacy, which can be reversed by blocking spinal NMDARs and TRPA1 channels. Thus, we studied whether TRPA1 channels form complexes with MORs and NMDARs that may be implicated in the aforementioned nociceptive signals. Our data suggest that TRPA1 channels functionally associate with MORs, delta opioid receptors and NMDARs in the dorsal root ganglia, the spinal cord and brain areas. These associations were altered in response to pharmacological interventions and the induction of inflammatory and also neuropathic pain. The MOR-TRPA1 and NMDAR-TRPA1 associations do not require HINT1 or σ1R but appear to be mediated by calcium-activated calmodulin. Thus, TRPA1 channels may associate with NMDARs to promote ascending acute and chronic pain signals and to control MOR antinociception.     

Effect of steel microfibers on corrosion of steel reinforcing bars

Steel microfiber reinforcement was previously found to be successful in mitigating alkali silica reaction in concrete, an expansive phenomenon. The use of steel microfibers to mitigate rebar corrosion, another expansive reaction, was investigated. Mortar specimens with and without steel microfiber reinforcement were exposed to a corrosive environment. All specimens were prepared with water/cement ratios of both 0.40 and 0.55, cured for 28 days, and then submerged in aerated 3.5% NaCl solution. The corrosion behavior of the specimens was monitored via electrochemical measurements. Three types of electrochemical tests were performed: corrosion potential measurements, potentiodynamic polarization, and electrochemical impedance spectroscopy. Chloride concentration measurements and microscopic analysis were performed as well. The polarization curves, Tafel, and polarization resistance measurements indicate that the steel rebar in the microfiber-reinforced mortars are more resistant to corrosion than the rebar in the control mortars, despite higher chloride concentrations. Furthermore, the steel microfiber-reinforced cement based materials have a lower electrolytic resistance. This is not indicative of a higher corrosion rate, which would be the case if it had been observed in standard mortar specimens.     

外加电流阴极保护在海水冷却槽中的应用

论述了金属的电化学腐蚀和外加电流阴极保护原理。说明对以海水为介质的冷却、冷凝设备,采用外加电流阴极保护是防止设备腐蚀的有效方法。举例说明了应用效果。     

南水北调中线总干渠水质变化趋势及污染源分析

为了解和掌握南水北调中线总干渠水质状况,依据总干渠26个常规水质断面监测数据,分析了总干渠沿程水质变化趋势。结果表明,主要污染指标(CODMn、氨氮、总氮和总磷)呈现出沿程增加趋势。根据影响总干渠水质的潜在影响因素,分析了7类污染源(直接水污染、大气粉尘沉降、桥面雨水污染、底泥污染、周边垃圾场淋溶液污染、雨洪污染、受污染地下水)及其可能对干渠水质产生的影响程度,并针对不同污染源提出了防控对策,供管理部门决策参考。     

影响氟改性硅丙乳液聚合及其聚合物膜表面特性的因素

采用种子乳液聚合方法制备了阴、阳离子型氟改性硅丙乳液,用红外光谱对聚合物进行了表征,考察了聚合温度、氟改性单体和种子乳液的用量、乳化剂用量和pH值等因素对转化率和聚合物膜与水之间接触角的影响。结果表明,该聚合物中含有聚硅氧烷链段和CF2基团;聚合温度对转化率的影响较显著;在阳离子乳化体系中,当聚硅氧烷种子乳液、含氟丙烯酸酯单体和乳化剂的用量分别为10%、10%和1.1%时,转化率可以达到90%左右,接触角达到104°以上;随着体系pH值的逐渐增大,阳离子型氟改性硅丙乳液的Zeta电位明显降低,但阴离子型乳液的Zeta电位变化较小。     

卤素离子对铝合金阳极的活化作用

镓锡合金沉积子铝阳极表面，形成活化点，是含镓、锡铝合金阳极活化的根本原因。溶液中的卤素离子在氧化膜上的吸附及在其中的扩散也促进了铝电极的阳极溶解。合金元素及溶液中的阴离子通过改变铝电极表面的零电荷，影响着合金元素在铝电极表面的沉积的难易程度，从而影响着铝合金阳极的活化性能。