Qualitative spectroscopic characterization of the matrix–silane coupling agent interface across metal fibre reinforced ion exchange resin composite membranes

The characterization of novel metal reinforced electro-dialysis ion exchange membranes, for water desalination, by attenuated total reflectance Fourier transform infrared spectroscopy mapping is presented in this paper. The surface of the porous stainless steel fibre meshes was treated in order to enhance the amount of surface oxide groups and increase the material hydrophilicity. Then, the metal membranes were functionalized through a sol–gel reaction with silane coupling agents to enhance the affinity with the ion exchange resins and avoid premature metal oxidation due to redox reactions at the metal–polymer interface. Polished cross sections of the composite membranes embedded into an epoxy resin revealed interfaces between metallic frameworks and the silane layer at the interface with the ion exchange material. The morphology of the metal–polymer interface was investigated with scanning electron microscopy and Fourier transform infrared micro-spectroscopy. Fourier transform infrared mapping of the interfaces was performed using the attenuated total reflectance mode on the polished cross-sections at the Australian Synchrotron. The nature of the interface between the metal framework and the ion exchange resin was shown to be homogeneous and the coating thickness was found to be around 1 μm determined by Fourier transform infrared micro-spectroscopy mapping. The impact of the coating on the properties of the membranes and their potential for water desalination by electro-dialysis are also discussed.     

Quantitative luminescence mapping of Cu(In,Ga)Se2 thin‐film solar cells

We investigate photoluminescence and electroluminescence (PL and EL) emission images from Cu(In,Ga)Se₂‐based solar cells by means of a Hyperspectral Imager. Using the generalized Planck's law, maps of the effective quasi‐Fermi level splitting Δμ_eff in absolute values are obtained. A good agreement is found between the spatially averaged splitting in PL and the global open‐circuit voltage. However, from a local carrier transport discussion, we conclude that the equality does not hold locally. The spatial variations are rather attributed to local depth variations of the quasi‐Fermi level splitting due to material properties spatial fluctuations. By comparing PL and EL emissions, we discuss qualitatively the local effective lifetimes and collection efficiencies. Copyright © 2014 John Wiley & Sons, Ltd.     

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X-ray crystallography to reveal the binding mode of an antagonist series to the A_2A adenosine receptor (AR). Eight A_2AAR binding site mutations from biophysical mapping experiments were initially analyzed with sidechain FEP simulations, performed on alternate binding modes. The results distinctively supported one binding mode, which was subsequently used to design new chromone derivatives. Their affinities for the A_2AAR were experimentally determined and investigated through a cycle of ligand-FEP calculations, validating the binding orientation of the different chemical substituents proposed. Subsequent X-ray crystallography of the A_2AAR with a low and a high affinity chromone derivative confirmed the predicted binding orientation. The new molecules and structures here reported were driven by free energy calculations, and provide new insights on antagonist binding to the A_2AAR, an emerging target in immuno-oncology.     

结合PBL的思维导图法在大学化学“四大平衡”教学中的应用

Taking the chemical equilibria including acid-base equilibrium, complexation equilibrium, precipitation equilibrium and redox equilibrium as an example, the application of the mind mapping combined with problem-based learning in university chemistry teaching is introduced.     

Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface

The SARS-CoV-2 virus is causing COVID-19 resulting in an ongoing pandemic with serious health, social, and economic implications. Much research is focused in repurposing or identifying new small molecules which may interact with viral or host-cell molecular targets. An important SARS-CoV-2 target is the main protease (M^pro), and the peptidomimetic α-ketoamides represent prototypical experimental inhibitors. The protease is characterised by the dimerization of two monomers each which contains the catalytic dyad defined by Cys¹⁴⁵ and His⁴¹ residues (active site). Dimerization yields the functional homodimer. Here, our aim was to investigate small molecules, including lopinavir and ritonavir, α-ketoamide 13b, and ebselen, for their ability to interact with the M^pro. The sirtuin 1 agonist SRT1720 was also used in our analyses. Blind docking to each monomer individually indicated preferential binding of the ligands in the active site. Site-mapping of the dimeric protease indicated a highly reactive pocket in the dimerization region at the domain III apex. Blind docking consistently indicated a strong preference of ligand binding in domain III, away from the active site. Molecular dynamics simulations indicated that ligands docked both to the active site and in the dimerization region at the apex, formed relatively stable interactions. Overall, our findings do not obviate the superior potency with respect to inhibition of protease activity of covalently-linked inhibitors such as α-ketoamide 13b in the M^pro active site. Nevertheless, along with those from others, our findings highlight the importance of further characterisation of the M^pro active site and any potential allosteric sites.     

关于《线性代数》教材改革的几点想法

随着现代科学技术的迅猛发展,尤其是计算机技术的广泛应用,我们应当在工科数学课程的教学内容、教学方法和教学手段上积极改革,与时俱进,以改进教学方法,提高教学质量,使得工科学生能借助于计算机,学好本专业所需的数学知识.在这篇短文中,我们想就《线性代数》的教学内容的改革     

一类压缩型映射的不动点定理

在完备的度量空间中,讨论了一类新型的非线性压缩映射ρ(Tx,Ty)≤a(ρ(x,y))ρ(x,Tx)+b(ρ(x,y))ρ(y,Ty)+c(ρ(x,y))ρ(x,y)通过构造迭代序列,指出该映射的不动点的存在性和唯一性,并给出相应的误差估计式,拓展和改进了有关文献的范围.     

用选择性映射法减小OFDM信号的峰均比及其改进方法

在研究用选择性映射降法降低OFDM系统峰均功率比的基础上,提出了用m序列对SLM方法进行改进.仿真结果表明:改进方法能使系统的峰均功率比大大降低;而且由于m序列的特性,改进方法的SLM-OFDM系统的复杂度避免了大量的IFFT运算,降低了系统实现复杂度.     

基于神经网络的三维宽场显微图像复原研究

提出一种利用BP神经网络进行三维宽场显微图像复原的非线性映射方法,将三维图像转化为二维图像进行处理,利用神经网络的学习能力,通过训练,建立含有散焦信息的二维模糊图像与二维清晰图像之间的映射关系,然后对切片堆叠进行逐幅复原,从而实现显微图像的三维复原.得到的复原图像在视觉上和定量分析上都获得了很好的效果.由于采用小规模神经网络,训练时间短,计算量小,使实时复原成为可能.     

一种大视场相位测量轮廓术系统标定方法

在进行大视场相位测量轮廓术系统参量标定时需要大的标定平面和精密移动台,由于携带不方便,不易进行现场标定。提出了一种用于相位测量轮廓术系统参量的高精度、现场标定方法,采用一块较小的平面标定靶在有效测量体积内不同位置多次摆放,以获取密集的数据点。先标定出摄像机的内参量和外参量,再指定一个全局参考平面和若干辅助参考平面,然后在图像平面上分区计算出每个位置标定靶上每点相对辅助参考平面的高度差和相位差,最后应用极大似然估计法估计出相位高度映射参量。实验中平面高度测量的标准偏差达到0.0433 mm。这种方法只需要较小的平面标定靶,标定过程方便、精度高,完全适合大视场三维测量相位测量轮廓术系统现场标定要求。