β-环糊精修饰Ni/SFCC强化C9石油树脂催化加氢性能

以废弃的流化催化裂化催化剂（简称SFCC）为载体、β-环糊精为金属络合剂、硝酸镍为镍源，采用湿法浸渍法制备β-环糊精修饰的Ni/SFCC催化剂（简称Ni/SFCC-CD催化剂），考察其对C9石油树脂的催化加氢性能。通过BET比表面积测试、H2程序升温还原、X射线光电子能谱等手段对催化剂的物相结构进行表征，研究β-环糊精的作用机理及其对催化剂加氢性能的影响。研究结果表明：在反应温度为260 ℃、反应压力为7 MPa、反应时间为2.0 h的最优条件下，采用Ni/SFCC-CD催化C9石油树脂加氢，可制得溴值为1.45 gBr/（100 g）、色号（加纳德）小于1的水白色氢化C9石油树脂，催化剂循环使用4次后仍保持良好活性；β-环糊精的作用机理是：β-环糊精与硝酸镍产生络合作用，抑制硝酸镍的分解、控制NiO的结晶过程和增强活性组分Ni与载体之间的相互作用力，从而提高了Ni/SFCC-CD的催化活性和稳定性。     

耦合效应下压力型锚索锚固机理的近似理论分析

为了更加精确地研究压力型锚索的锚固机理,基于锚索预应力与岩土体蠕变的耦合效应推导了锚索预应力方程。在此基础上根据Mindlin问题解,推导了耦合效应作用下锚索砂浆体的压应力和剪应力近似解,并考虑锚索预应力与岩土体蠕变之间的耦合效应进行了案例分析。研究结果表明:锚索预应力和砂浆体受到的应力峰值均按反幂函数随时间逐渐衰减并稳定;承压板的长宽比与压应力峰值之间存在正相关关系,与剪应力峰值之间存在负相关关系;岩土体的泊松比与应力峰值之间存在正相关关系。该成果丰富了压力型锚索锚固机理的理论研究,可为边坡锚固设计提供一定的理论依据。     

Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

Effects of Synthesis Conditions on the Formation of Si-Substituted Alpha Tricalcium Phosphates

Powders of α-TCP containing various amounts of silicon were synthesized by two different methods: Wet chemical precipitation and solid-state synthesis. The obtained powders were then physico–chemically studied using different methods: Scanning and transmission electron microscopy (TEM and SEM), energy-dispersive X-ray spectroscopy (EDS), powder X-ray diffractometry (PXRD), infrared and Raman spectroscopies (FT-IR and R), and solid-state nuclear magnetic resonance (ssNMR). The study showed that the method of synthesis affects the morphology of the obtained particles, the homogeneity of crystalline phase and the efficiency of Si substitution. Solid-state synthesis leads to particles with a low tendency to agglomerate compared to the precipitation method. However, the powders obtained by the solid-state method are less homogeneous and contain a significant amount of other crystalline phase, silicocarnotite (up to 7.33%). Moreover, the microcrystals from this method are more disordered. This might be caused by more efficient substitution of silicate ions: The silicon content of the samples obtained by the solid-state method is almost equal to the nominal values.     

The effect of traffic data source on deterioration rates of heavy-duty flexible pavements

The purpose of this study is to assess the effect of traffic data source (estimated vs. actual) on predicted progression rates of roughness and rutting for heavy-duty flexible pavements of rural freeways. Progression rates are predicted using calibrated HDM-4 models. The assessment is performed in terms of variations in maintenance intervention timing associated with the variations in progression rates. Time series pavement condition data (covering 3–5 years) have been collected for 7 sections of rural freeways for use in calibrating HDM-4 deterioration models. They range in length from 10 to 60.8 km and cover different traffic volumes, climate zones and subgrade soil types. For these sections, estimated annual average daily traffic (AADT), growth factors and assumed loading have been extracted from relevant database. Only six segments of these sections have Weigh-in-Motion (WIM) sites so relevant actual AADT, growth factors and axle load distributions have been extracted from WIM reports. The results of running the calibrated HDM-4 deterioration models using different traffic data show that actual traffic data from WIM sites result in higher rates of deterioration to that of estimated data for four sites, resulting in earlier intervention timing and higher present value agency cost. The other two sites have lower rates with actual data due to lower traffic loading than estimated.     

The control of paracetamol particle size and surface morphology through crystallisation in a spray dryer

The parameters governing the crystallisation of paracetamol using various conventional techniques has been extensively studied, however the factors influencing the drug crystallisation using spray drying is not as well understood. The aim of this work was to investigate the crystallisation of an active pharmaceutical ingredient through evaporative crystallisation using a spray dryer to study the physicochemical properties of the drug and to use semi-empirical equations to gain insight into the morphology and particle size of the dried powder. Paracetamol solutions were spray dried at various inlet temperatures ranging from 60 °C to 120 °C and also from a series of inlet feed solvent compositions ranging from 50/50% v/v ethanol/water to 100% ethanol and solid-state characterisation was done. The size and morphology of the dried materials were altered with a change in spray drying parameters, with an increase in inlet temperature leading to an increase in particle Sauter mean diameter (from 3.0 to 4.4 µm) and a decrease in the particle size with an increase in ethanol concentration in the feed (from 4.6 to 4.4 µm) as a result of changes in particle density and atomised droplet size. The morphology of the dried particles consisted of agglomerates of individual crystallites bound together into larger semi-spherical agglomerates with a higher tendency for particles having crystalline ridges to form at higher ethanol concentrations of the feed.     

Lewis acid-oxygen vacancy interfacial synergistic catalysis over SO42−/Ce0.84Zr0.16O2–WO3–ZrO2 for N,N-diethylation of aniline with ethanol

Herein, a new mechanism involving Lewis acid-oxygen vacancy interfacial synergistic catalysis for aniline N,N-diethylation with ethanol was proposed, and the SO₄²⁻/Ce_0.84Zr_0.16O₂–WO₃–ZrO₂ catalyst (SCWZ) with both Lewis acid sites and oxygen vacancies was synthesized by the hydrothermal method, which shows better catalytic activity than the reported solid acidic catalysts. Besides, the SO₄²⁻/ZrO₂ (SZ) and SO₄²⁻/WO₃–ZrO₂ (SWZ) catalysts were also prepared and compared with SCWZ to investigate the synergistic effect of each component. The SO₄²⁻ and WO₃ mainly generate Lewis acid by bonding with ZrO₂, which is beneficial for the fracture of the N–H bond in aniline. The Ce_0.84Zr_0.16O₂ solid solution mainly plays a vital role in generating the oxygen vacancies as the interface active species, which can participate in stripping –OH from ethanol, then the carbocation will also be released, which only needs 1.3805 kcal/mol energy, calculated by density functional theory (DFT), to be input. In comparison, the traditional reaction mechanism needs the Brønsted acidic sites to promote the protonation of ethanol, then dehydration and subsequent formation of carbocation followed, and 108.6846 kcal/mol energy needs to be input, which is far higher than that of the new mechanism. The apparent activation energy (E_a) over SCWZ was measured by experiment to be 34.09 kJ/mol, which is much lower than that of SWZ (47.10 kJ/mol) and SZ (54.37 kJ/mol), illustrating comparatively preferable kinetics for SCWZ than that of SWZ and SZ. Besides, the conversion of aniline and selectivity to N,N-diethylaniline over SCWZ reach almost 100% and 73%, respectively. The SCWZ can be renewed for 4 times without rapid deactivation, and the longevity of SCWZ is longer than that of SWZ and SZ, as the loaded SO₄²⁻ and tetragonal ZrO₂ are stabilized by Ce_0.84Zr_0.16O₂ and WO₃, respectively.     

紫金山东南矿段成矿期次、阶段浅析

通过对紫金山东南矿段铜钼(金)矿床地质矿化特征分析,指出铜钼矿化带主要赋存于花岗闪长斑岩的内外接触带,处于似斑状花岗闪长斑岩的上部,金矿化带赋存在表生氧化带的英安玢岩、隐爆角砾岩中。经过对矿石的组构特征、矿物生成顺序等特征分析,将矿床的成矿演化过程分为斑岩热液期、高硫化浅成低温热液期、表生氧化期三个主要矿化期次,进一步将斑岩热液期分为黑云母-钾长石化阶段、石英-绢云母化阶段、碳酸盐化阶段三个阶段;高硫化浅成低温热液期分为地开石化阶段、明矾石化阶段、硅化阶段三个阶段。研究结果为进一步研究矿床成因提供了依据。