Facet-dependent antibacterial activity of Au nanocrystals

Engineered nanomaterials have attracted significantly attention as one of the most promising antimicrobial agents for against multidrug resistant infections. The toxicological responses of nanomaterials are closely related to their physicochemical properties, and establishment of a structure-activity relationship for nanomaterials at the nano-bio interface is of great significance for deep understanding antibacterial toxicity mechanisms of nanomaterials and designing safer antibacterial nanomaterials. In this study, the antibacterial behaviors of well-defined crystallographic facets of a series of Au nanocrystals, including {100}-facet cubes, {110}-facet rhombic dodecahedra, {111}-facet octahedra, {221}-facet trisoctahedra and {720}-facet concave cubes, was investigated, using the model bacteria Staphylococcus aureus. We find that Au nanocrystals display substantial facet-dependent antibacterial activities. The low-index facets of cubes, octahedra, and rhombic dodecahedra show considerable antibacterial activity, whereas the high-index facets of trisoctahedra and concave cubes remained inert under biological conditions. This result is in stark contrast to the previous paradigm that the high-index facets were considered to have higher bioactivity as compared with low-index facets. The antibacterial mechanism studies have shown that the facet-dependent antibacterial behaviors of Au nanocrystals are mainly caused by differential bacterial membrane damage as well as inhibition of cellular enzymatic activity and energy metabolism. The faceted Au nanocrystals are unique in that they do not induce generation of reactive oxygen species, as validated for most antibiotics and antimicrobial nanostructures. Our findings may provide a deeper understanding of facet-dependent toxicological responses and suggest the complexities of the nanomaterial-cell interactions, shedding some light on the development of high performance Au nanomaterials-based antibacterial therapeutics.     

Direct Synthesis, Crystal Structure and Thermal Kinetics of Supramolecular Complex [Co（H2O）6]·（Hnip）2·（H2nip）2·（DMA）2·（H2O）8 （nip=5-nitroisophthalate, DMA=CH3NHCH3）

The crystal of [Co（H2O）6]·（Hnip）2·（H2nip）2·（OMA）2·（H2O）8 has been cultured using direct method and characterized by X-ray single crystal diffractometry, elemental analysis and FTIR spectroscopy. It crystallizes in triclinic system, P-1 space group with the cell parameters of a=0.7012（1） nm, b=1.1378（2） nm, c=1.6612（3） nm, α= 84.92（3）°, β=85.19（3）°, γ=85.91（3）°, V= 1.3128（5） nm^3, Z=1, Dc= 1.573 g·cm^-3. Final R indices [1〉2σ（I）] are： R1 =0.0279, wR2=0.0765 while R indices for all data are： R1 =0.0327, wR2=0.0806. The Co coordination octahadra are each surrounded by two Hnip, two H2nip, two DMA and eight water molecules that are linked by hydrogen bonds and π-π stacking interactions. Thermal analyses of DSC and TG-DTG have been performed on the complex to predict its thermal decomposition mechanism and determine the most probable kinetic model function using Kissinger, Ozawa, integral and differential methods.     

A Quantum Chemical Study of N14 Cluster

Ab initio molecular orbital theory and density functional theory have been employed to study N₁₄ cluster with low spin at the HF/6-31G*, B3LYP/6-31G*, B3PW91/6-31G*, BP86/6-31G*, and BHLYP/6-31G* levels of theory. Twelve isomers were studied, including one previously investigated cage molecule. The most stable isomer of N₁₄ is a C _2h -symmetric molecule that contains two separated five-membered nitrogen rings connected by a —N=N—N=N— bridge. The second, third, and fifth most stable isomers each have one five-membered nitrogen ring. The theoretical results suggest that the five-membered nitrogen ring gives rise to a particularly stable structural unit, and the more side chains that the five-membered nitrogen ring links with, the less stable the structure will become.     

全氟代金刚烷及其自由基的理论研究

采用密度泛函理论(DFT)方法:BHLYP、B3LYP、BP86、BLYP,在全电子的双ζ基组加极化函数和弥散函数(DZP＋)基组下,计算了全氟代金刚烷(C10F16)及其自由基(C10F15)的总能量、优化几何构型、电子亲和势和谐振频率.在B3LYP水平上所得到的可靠绝热电子亲和势(EAad)分别为: C10F16, 1.06 eV; C10F15, 4.11和 3.03 eV.     

一维链状配位聚合物{[Cu(H2bttc)(H2O)3]·3H2O}n的非等温反应动力学和晶体结构

为研究配位聚合物{[Cu(H₂bttc)(H₂O)₃]·3H₂O}_n(H₂bttc=1，2，4，5-benzenetetracarboxylate)的热分解机理和非等温反应动力学进行了DSC和TG-DTG热分析。由热分析结果和FTIR光谱推测了其热分解机理；将Kissinger法、Ozawa法、积分法和微分法得到的动力学参数进行比较确定了第一个失重过程最可能的动力学模型函数。配位聚合物的X射线单晶结构分析表明它由 [Cu(H₂bttc)(H₂O)₃]_n分子链组成，并有客体水分子通过分子间氢键附着在分子链上。这一结构特点与热分析结果相一致。还有一种氢键将分子链连接起来形成二维框架，这一框架在失去配位水和结晶水后到553 K开始分解。     

Investigation of locally resonant absorption and factors affecting the absorption band of a phononic glass

We experimentally and theoretically investigated the mechanisms of acoustic absorption in phononic glass to optimize its properties. First, we experimentally studied its locally resonant absorption mechanism. From these results, we attributed its strong sound attenuation to its locally resonant units and its broadband absorption to its networked structure. These experiments also indicated that the porosity and thickness of the phononic glass must be tuned to achieve the best sound absorption at given frequencies. Then, using lumped-mass methods, we studied how the absorption bandgaps of the phononic glass were affected by various factors, including the porosity and the properties of the coating materials. These calculations gave optimal ranges for selecting the porosity, modulus of the coating material, and ratio of the compliant coating to the stiff matrix to achieve absorption bandgaps in the range of 6–30 kHz. This paper provides guidelines for designing phononic glasses with proper structures and component materials to work in specific frequency ranges.     

Propagation of a pre-existing turbulent fluid fracture

The propagation of rough and smooth wall pre-existing turbulent fluid fractures is investigated. The laminar fluid fracture is included as a special case for comparison. Lubrication theory is assumed to apply in the fracture and turbulence is introduced through the wall shear stress. The Perkins–Kern–Nordgren approximation is made in which the fluid pressure is proportional to the half-width of the fracture. The fracture half-width satisfies a non-linear diffusion equation. By using a linear combination of the Lie point symmetries of the non-linear diffusion equation a group invariant solution for the fracture length, volume and half-width is derived. The evolution of the length, half-width and mean flow velocity is analysed for a range of working conditions at the fracture entry. It is found that the mean flow velocity increases approximately linearly along the fracture.     

预点火湍流对正戊烷云雾爆炸参数的影响

以正戊烷云雾为研究对象，进行预点火湍流对云雾爆炸参数影响规律的实验研究。首先通过不同气动压力进行喷雾，获得平均特征直径（SMD）分别为 21.21、14.51 和 8.64 μm 的正戊烷云雾，并得到不同气动压力预点火的湍流均方根速度；随后在 20 L 云雾爆炸参数测量系统中实验获得预点火湍流对正戊烷云雾蒸发速率、爆炸超压峰值、压力上升速率和火焰传播延迟时间的影响。结果表明:(1) 对于圆柱形罐体对称式双喷头分散系统，流场环境可近似认定为零平均速率湍流场；在0.4、0.6和0.8 MPa的气动压力喷雾50 ms的分散作用下，在100～250 ms内，湍流均方根速度在1.0～6.2 m/s范围内，平均湍流积分尺度在40～72 mm范围内，湍流最大湍流尺度的雷诺数在8 000～15 000范围内，柯尔莫哥洛夫微尺度在0.03～0.1 mm范围内；(2) 对于较小的液滴群，随湍流强度的增加，液滴群的蒸发速率有更为明显的提升；(3) 对比云雾三种SMD，粒径8.64 μm的超压峰值与最大压力上升速率随湍流强度增长趋势更显著，并发生爆炸强度显著提升现象，即存在“转变区域”（transition range）现象；(4) 对于SMD在8～22 μm范围内，湍流均方根速度处于1.0～4.0 m/s时为火焰传播延迟时间的低增长阶段，湍流均方根速度处于4.0～6.2 m/s时为火焰传播延迟时间的高增长阶段，湍流强度与火焰传播延迟时间在相应的两个湍流强度阶段范围内呈线性增长。     

钙质砂的准一维应变压缩试验研究

利用?100 mm的Hopkinson压杆研究了不同预压力条件下,受侧限约束的钙质砂在500～800 s~(-1)应变率范围、0～200 MPa压力范围内的动态力学特性,并利用HUT106D万能材料试验机研究了相同条件钙质砂在2×10~(-3) s~(-1)应变率、0～120 MPa压力范围内的静态力学特性。研究发现,当再次加载超过一定值后,预压力对钙质砂力学特性的影响不大;Tait物态方程可以描述钙质砂的静态容变关系及高压下的动态容变关系;钙质砂的体积压缩过程存在应变率效应。     

弹体高速侵彻钢筋混凝土的实验与数值模拟研究

为了得到钢筋混凝土目标在动能弹高速冲击作用下的破坏数据，基于大口径发射平台进行了100 mm口径卵形弹体高速侵彻钢筋混凝土靶体的实验，弹体质量为5.4 kg，靶体尺寸分为2 m × 2 m × 1.25 m 和 2 m × 2 m × 1.50 m两种，混凝土抗压强度为50 MPa，弹体侵彻速度为1 345～1 384 m/s，实验获得了弹体的侵彻深度及钢筋混凝土靶体的破坏数据。通过“钢筋混凝土全体单元分离式共节点建模方法”建立钢筋混凝土靶体模型，结合Riedel-Hiermaier-Thoma本构模型对实验工况进行计算。数值模拟给出了侵彻过程中钢筋的拉压力变化和分布规律，很好地模拟出贴近迎弹面钢筋在弹体高速冲击作用下伴随混凝土反向飞溅而产生的反向拉伸现象及靶体背面钢筋在混凝土崩落作用下发生的拉伸现象；数值模拟得到的弹体侵深数据、现象与实验结果吻合良好，实验验证了“钢筋混凝土全体单元分离式共节点建模方法”的可靠性。