Intrinsic Defect Limit to the Growth of Orthorhombic HfO2 and (Hf,Zr)O2 with Strong Ferroelectricity: First-Principles Insights

It is believed that promoting the fraction of ferroelectric orthorhombic phase (o-phase) through O-poor growth conditions can increase the spontaneous polarization of HfO₂ and (Hf,Zr)O₂ thin films. However, the first-principles calculations show that the growth may be limited by the easy formation of point defects in the orthorhombic and tetragonal phases of HfO₂, ZrO₂, and (Hf,Zr)O₂. Their dominant defects, O interstitial (O_i) under O-rich conditions and O vacancy (V_O) under O-poor condition, have low formation energies and quite high density (10¹⁶–10¹⁹ cm⁻³ for 800–1400 K growth temperature). Especially, O_i has negative formation energy in tetragonal HfO₂ under O-rich condition, causing non-stoichiometry and limiting the crystalline-seed formation during o-phase growth. High-density defects can cause disordering of dipole moments and increase leakage current, both diminishing the polarization. These results explain the experimental puzzle that the measured polarization is much lower than the ideal value even in O-poor thin films and highlight that controlling defects is as important as promoting the o-phase fraction for enhancing ferroelectricity. The O-intermediate condition (average of O-rich and O-poor conditions) and low growth temperature are proposed for fabricating HfO₂ and (Hf,Zr)O₂ with fewer defects, lower leakage current, and stronger ferroelectricity, which challenges the belief that O-poor condition is optimal.     

Interleukin-1β Modulation of the Mechanobiology of Primary Human Pulmonary Fibroblasts: Potential Implications in Lung Repair

Pro-inflammatory cytokines like interleukin-1β (IL-1β) are upregulated during early responses to tissue damage and are expected to transiently compromise the mechanical microenvironment. Fibroblasts are key regulators of tissue mechanics in the lungs and other organs. However, the effects of IL-1β on fibroblast mechanics and functions remain unclear. Here we treated human pulmonary fibroblasts from control donors with IL-1β and used Atomic Force Microscopy to unveil that IL-1β significantly reduces the stiffness of fibroblasts concomitantly with a downregulation of filamentous actin (F-actin) and alpha-smooth muscle (α-SMA). Likewise, COL1A1 mRNA was reduced, whereas that of collagenases MMP1 and MMP2 were upregulated, favoring a reduction of type-I collagen. These mechanobiology changes were functionally associated with reduced proliferation and enhanced migration upon IL-1β stimulation, which could facilitate lung repair by drawing fibroblasts to sites of tissue damage. Our observations reveal that IL-1β may reduce local tissue rigidity by acting both intracellularly and extracellularly through the downregulation of fibroblast contractility and type I collagen deposition, respectively. These IL-1β-dependent mechanical effects may enhance lung repair further by locally increasing pulmonary tissue compliance to preserve normal lung distension and function. Moreover, our results support that IL-1β provides innate anti-fibrotic protection that may be relevant during the early stages of lung repair.     

大数据环境下基于K中心点优化算法的Web服务组合

在当前Web服务海量增加、现有Web服务选择算法低效、用户匹配度差的基础上，针对K中心点算法存在的质点偏移、准确率低和容易发生畸变等问题，提出一种大数据环境下基于K中心点优化算法的Web服务组合方法。该方法是在大数据环境下，根据不同用户需求满意度及Web服务QoS参数，对基于优化初始聚类中心的K中心点算法的Web服务选择及最优Web服务组合进行研究。同时针对不同的选择方法对服务动态选择及组合的准确度、迭代更新次数、候选集选择时间及选择总时间进行实验分析，验证了本文研究方法的有效性和可靠性。     

面向连续查询的敏感语义位置隐私保护方案

针对连续查询位置服务中构造匿名区域未考虑语义位置信息导致敏感隐私泄露问题，通过设计[(K,θ)]-隐私模型，提出一种路网环境下面向连续查询的敏感语义位置隐私保护方案。该方案利用Voronoi图将城市路网预先划分为独立的Voronoi单元，依据用户的移动路径和移动速度，选择具有相似特性的其他[K-1]个用户，构建匿名用户集；利用匿名用户集用户设定的敏感语义位置类型和语义安全阈值，以及用户所处语义位置的Voronoi单元，构建满足[(K,θ)]-隐私模型的语义安全匿名区域，可以同时防止连续查询追踪攻击和语义推断攻击。实验结果表明，与SCPA算法相比，该方案在隐私保护程度上提升约15%，系统开销上降低约20%。     

高强不锈钢绞线网与ECC黏结-滑移关系模型

高强不锈钢绞线网与ECC的黏结是二者协同工作的基础，且黏结 滑移关系模型是其黏结性能的综合反映，故通过对17组51个高强不锈钢绞网增强ECC薄板试件进行单边拉拔试验，研究横向钢绞线间距、纵向钢绞线直径和相对锚固长度等因素对钢绞线网在ECC中黏结性能的影响规律。试验结果表明，横向钢绞线的设置可使黏结破坏由脆性破坏转变为延性破坏；高强不锈钢绞线网与ECC的黏结滑移曲线可分为5个阶段，分别为上升段、微降段、延性强化段、下降段和残余段。基于试验结果，对钢绞线网在ECC中的黏结破坏特征和黏结 滑移机理进行分析，在相关黏结-滑移关系模型的基础上，提出钢绞线网与ECC的黏结 滑移关系模型，并进行模型参数分析。所提模型及模型参数计算公式与试验结果吻合良好，能较好地反映钢绞线网与ECC的界面黏结滑移特征。     

臭氧氧化-循环喷淋法处理钨钼选矿废水

采用臭氧氧化-循环喷淋法去除钨钼选矿废水中COD,研究了pH值、臭氧流量、循环频率对COD去除效果的影响。结果表明: 废水COD去除率随pH值、臭氧流量、循环频率增大而增加,在pH值为10、臭氧流量3.0 L/min、循环频率4.0次/min条件下,氧化120 min后废水COD含量由131 mg/L降至11.5 mg/L,COD去除率达91.2%,满足《污水综合排放标准》(GB 8978-1996)一级标准。与O₂、NaClO处理废水COD的对比试验结果表明,循环喷淋法结合O₃表现出较好的COD去除效果。     

Cobalt ferrite nanoparticles prepared by microwave hydrothermal synthesis and adsorption efficiency for organic dyes: Isotherms,thermodynamics and kinetic studies

Magnetic nanoferrites (MFe₂O₄, M = Co, Ni) were successfully synthesised through microwave-hydrothermal route, characterised and used for adsorption of Eriochrome Black T (EBT) and Bromophenol Blue (BRB) dyes from their aqueous solution. The powder XRD patterns confirmed the formation of cubic spinel structure for both the ferrites. Under identical conditions, the adsorption efficiency of CoFe₂O₄ was found relatively higher than the corresponding NiFe₂O_4. Further characterisations revealed that CoFe₂O₄ sample was nearly spherical in size (8–9 nm) with narrow size distribution. The sample showed superparamagnetic behaviour with saturation magnetization (M_s) value (66.4 emu/g). BET surface area calculated for the synthesized cobalt ferrite as 70.9 m²/g. Batch adsorption experiments as a function of initial dye concentration, pH, contact time and adsorbent dose showed the adsorption of dyes depends on pH. Equilibrium adsorption data were well explained by both Langmuir and Freundlich isotherm models. The maximum monolayer adsorption capacities (Q_o) were found to be 82.6 and 25.6 mg/g for EBT and BRB dyes, respectively. Kinetics of the adsorption was best described by pseudo-second-order model. Various thermodynamic parameters such as ΔG, ΔH and ΔS derived from adsorption data over the temperature range 20–50 °C, accounted for a favourable, spontaneous, endothermic physisorption process. The materials showed potential for repeated use without significant decrease in adsorption capacity after proper regeneration.     

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.