Exploring Molecular Contacts of MUC1 at CIN85 Binding Interface to Address Future Drug Design Efforts

The modulation of protein-protein interactions (PPIs) by small molecules represents a valuable strategy for pharmacological intervention in several human diseases. In this context, computer-aided drug discovery techniques offer useful resources to predict the network of interactions governing the recognition process between protein partners, thus furnishing relevant information for the design of novel PPI modulators. In this work, we focused our attention on the MUC1-CIN85 complex as a crucial PPI controlling cancer progression and metastasis. MUC1 is a transmembrane glycoprotein whose extracellular domain contains a variable number of tandem repeats (VNTRs) regions that are highly glycosylated in normal cells and under-glycosylated in cancer. The hypo-glycosylation fosters the exposure of the backbone to new interactions with other proteins, such as CIN85, that alter the intracellular signalling in tumour cells. Herein, different computational approaches were combined to investigate the molecular recognition pattern of MUC1-CIN85 PPI thus unveiling new structural information useful for the design of MUC1-CIN85 PPI inhibitors as potential anti-metastatic agents.     

Domain reversal and current transport property in BiFeO3 films

The electrical properties and domain reversal in BiFeO₃ ferroelectric films were studied using sandwiched heterostructures and piezoresponse force microscopy. A robust polarization state was observed, combined with a switchable domain pattern and a remanent polarization of approximately 100 μC cm^?2. In addition, domain reversal was explored using scanning probe microscopy. The results show that dipoles could be reversed along the direction of the electric field under a negative tip bias, leading to carrier gathering near the domain walls. The enhanced conductivity near the domain walls was owing to the discontinuous polarization boundary conditions. In addition, typical diode-like current transport properties are sensitive to various temperature conditions, which is attributed to the Schottky barriers at the contact interface. These findings extend the current understanding of domain texture reversal in ferroelectric films and shed light on their potential applications for future ferroelectric random-access memory operations over a wide temperature range.     

Experimental Study on Inducement and Development of Flow Instabilities in a Centrifugal Compressor with Different Diffuser Types

A centrifugal compressor is a typical compressed air energy storage device. In order to ensure the safety of the compressed energy storage process in the compressor, the internal unsteady flow phenomena need to be closely monitored, especially some serious ones like stall and surge. It is necessary to explore the mechanism of flow instabilities under different conditions. A centrifugal air compressor was tested with a vaneless diffuser and a variable vaned diffuser with five different vane setting angles, respectively. Various diffuser types resulted in various modes of flow instabilities prior to surge. The vaneless region between the impeller and the diffuser was focused on. Multiple high-speed sensors were arranged along the circumferential direction. The pressure signals at all these positions were being measured and collected in real time as the compressor was slowly throttled into surge. This paper emphasizes on the influence of matching between the impeller and the diffuser on the flow instability. The experimental results showed that the diffuser vane setting angle affected the stall characteristics. Due to the asymmetry of the volute, the circumferential pressure distribution was always severely distorted prior to surge. A high-pressure region appeared near the volute tongue, and a low-pressure region was formed away from the volute tongue. In the case of the vaned diffuser with non-design installation angle and the vaneless diffuser, the rotating stall signal was originated in the low-pressure region and propagated circumferentially. However, in the case of the vaned diffuser with the design installation angle, the circumferential high-pressure region became the most sensitive region for the generation of stall, and another form of instability occurred there. Both the inducement and development of these flow instabilities have been studied. The dynamic experimental research on the compressor matching different types of diffusers could be a good case supplement.     

非分裂完全匹配层边界存储时间域全波形反演

正演波场的储存或重建是制约时间域全波形反演的关键问题，以计算代替存储的常规分裂完全匹配层（PML）边界存储策略可有效减少存储量。但常规分裂PML边界条件所需变量个数多、计算存储量大以及编程复杂。为此，采用非分裂复频移完全匹配层（CFS-NPML）有效边界存储策略重建正演波场实现时间域全波形反演。研究表明：CFS-NPML所需变量个数少，在边界吸收层网格点较少时吸收效果优于常规PML边界条件，波场重建过程中所需存储量少于常规PML边界条件。数值试验表明，该存储策略得到的重建波场与正向传播波场几乎无差别，其全波形反演结果与常规保存波场反演法一致；正演过程中引入并行计算技术未显著增加波场重建导致的额外正演时间。     

重庆下古生界页岩顺层滑脱变形域的形成及其地质意义

在野外露头和岩心观察基础上，通过力学分析，对重庆下古生界页岩中顺层滑脱变形域的类型、特征及其形成进行了研究，并结合页岩气勘探实践，对其地质意义进行了探讨。顺层滑脱变形域包括挤压型和重力型两类。挤压型顺层滑脱变形域形成时水平挤压构造应力占主导地位，岩层发生“逆断层”运动；重力型顺层滑脱变形域形成时上覆地层压力占主导地位，岩层发生"正断层"运动。挤压型顺层滑脱变形域地层变形相对较强，影响范围相对较大。埋藏深度和岩层倾角是控制同一地区同一页岩层中顺层滑脱变形域形成的关键地质要素。页岩埋深越大，形成挤压型顺层滑脱变形域时的临界岩层倾角越大，而形成重力型顺层滑脱变形域的临界岩层倾角则越小。重力型顺层滑脱变形域破坏页岩气保存条件。背斜构造部位挤压型顺层滑脱变形域所形成的顺层破碎带和网状裂缝系统是页岩气重要的运移通道和储集空间，向斜构造部位挤压型顺层滑脱变形域所形成的顺层破碎带和网状裂缝系统成为页岩气向临近背斜构造部位运移或向地表散失的重要通道。     

烟气CO2捕集热能梯级利用节能工艺耦合优化

醇胺法捕集CO₂技术是一种较成熟的CO₂捕集技术，具有吸收速度快、脱除效果好等显著优点，但其操作费用高、解吸能耗大。本文以降低醇胺法捕集烟气中CO₂系统再生能耗为出发点，对常规醇胺法捕集CO₂工艺统进行了节能优化研究。在常规工艺流程基础上引入压缩式热泵节能技术，并利用Aspen Plus软件建立了基于压缩式热泵技术的CO₂捕集工艺流程模型。研究了压缩式热泵与机械蒸汽压缩回收（MVR）热泵、分流解吸、分布式换热、级间冷却4种节能工艺耦合，通过模拟计算与优化，结果说明了最佳节能工艺组合为“解吸塔压缩式热泵+贫液MVR热泵+分流解吸+级间冷却”耦合的CO₂捕集工艺流程，当解吸塔顶气体分流比为0.25∶0.75、冷富液分流比为0.05∶0.95、级间冷却器位于吸收塔17块塔板位置、吸收塔输入冷量为-3.0GJ/h时，系统再生能耗最低，为2.533 GJ/tCO₂，相比常规有机胺工艺（再生能耗4.204GJ/tCO₂）节能率39.748%。     

相似系数阈值滤波的数据驱动控制束偏移

高斯束偏移不仅具有接近波动方程偏移的精度，而且具有Kirchhoff偏移灵活、高效的特点。然而当实际地震采集数据中含有较强噪声时，易产生偏移假象而影响成像质量。为此，在传统高斯束偏移的基础上，根据有效信号和干扰信号在τ-p域中的相干性差异，发展了一种基于相似系数阈值滤波的数据驱动控制束偏移方法。采用数据驱动策略，在高斯束偏移成像过程中，先计算τ-p道集的相似系数，再通过设定相似系数阈值控制干扰信号，从而降低偏移剖面中的随机噪声；控制束偏移可以直接提取角度域共成像点道集，无需复杂的角度映射变换且具有更高信噪比。模型测试及实际资料处理结果表明：对于低信噪比数据，控制束偏移剖面的信噪比明显高于常规高斯束偏移，但会损失相对振幅的可靠性；尽管控制束偏移在τ-p道集的滤波过程增加了一定的计算量，但总体与常规高斯束偏移方法的计算效率相当；相似系数阈值参数选取十分关键，阈值较小时偏移噪声较强，但过大阈值也可能压制部分有效信息或产生偏移假象，选取合适的阈值参数才能得到较理想的偏移剖面。     

基于稀疏反演的高效混采数据分离方法

混叠采集技术能极大地提高地震采集效率，但是由于连续激发，混采数据中存在严重的邻炮干扰噪声，而且混采数据规模巨大，这要求后续的信噪分离算法精确、稳定、快速，为此提出一种基于稀疏反演的高效混采数据分离方法。在三维共检波点道集上，首先通过三维快速傅里叶变换，将时空域数据变换到频率-波数-波数域（FKK）；然后采用硬阈值函数提取相干信号，利用相干信号预测混叠噪声；最后以数据残差为驱动，不断收缩阈值，迭代更新模型，实现高效混采数据分离。模拟数据和实际数据应用结果表明，本文方法能够精确、稳定、快速地分离高混叠度的地震数据。     

Room-temperature multiferroic characteristics and unique vortex domain structures of h-Yb1−xInxFeO3 solid solutions

Hexagonal rare-earth ferrites (h-RFeO₃) have attracted much scientific attention due to their room-temperature multiferroicity. However, it is still a hard job to obtain h-RFeO₃ bulk materials because of the meta-stability of such hexagonal phase, and the evaluation of room-temperature ferroelectric and magnetoelectric characteristics in such materials is also a challengeable issue. In the present work, Yb_1−xIn_xFeO₃ ceramics with the stable hexagonal structure were obtained by introducing chemical pressure, where the unique ferroelectric domain structures of sixfold vortex combined with tenfold vortex with a typical size of ~400 nm were determined. Symmetry of the present system evolved from centrosymmetric orthorhombic Pbnm (x = 0–0.4) to non-centrosymmetric hexagonal P6₃cm (x = 0.5 and 0.6) with a ferroelectric polarization up to 3.2 μC/cm², and finally to centrosymmetric hexagonal P6₃/mmc (x = 0.7 and 0.8). The Curie point decreased monotonically from 723 K to a temperature below room temperature with increasing x, and the antiferromagnetic phase transition above room temperature was determined for all compositions. Meanwhile, a large linear magnetoelectric coefficient (α_ME) up to 0.96 mV/cm Oe was obtained at room temperature, and this indicated the great application potential for magnetoelectric devices.