Continuum electrostatic approach for evaluating positions and interactions of proteins in a bilayer membrane

Orientations of proteins in the membranes are crucial to their function and stability. Unfortunately the exact positions of these proteins in the lipid bilayer are mostly undetermined. Here, the spatial orientation of membrane proteins within the lipid membrane was evaluated using a Poisson–Boltzmann solvent continuum approach to calculate the electrostatic free energy of the protein solvation at various orientations in an implicit bilayer. The solvation energy was obtained by computing the difference in electrostatic energies of the protein in water and in lipid/water environments, treating each as an implicit solvent model. The optimal position of transmembrane proteins (TMP) in a lipid bilayer is identified by the minimum in the “downhill” pathway of the solvation energy landscape. The energy landscape pattern was considerably conserved in various TMP classes. Evaluation of the position of 1060 membrane proteins from the orientations of proteins in membranes (OPM) database revealed that most of the polytopic and β-barrel proteins were in good agreement with those of the OPM database. The study provides a useful scheme for estimating the membrane solvation energy made by lipid-exposed amino acids in membrane proteins. In addition, our results tested with the bacterial potassium channel model demonstrated the potential usefulness of the approach in assessing the quality of membrane protein models. The present approach should be applicable for constructing transmembrane proteins–lipid configuration suitable for membrane protein simulations and will have utility for the structural modeling of membrane proteins.     

全防水复合衬砌隧洞结构设计

本文介绍了一种有压输水隧洞复合衬砌结构与高密度聚乙烯(HDPE)自粘胶膜防水卷材结合技术,即:采用自粘型防水卷材作为主要防水层,配以混凝土自防水的复合衬砌防水体系。该技术适用于具有防水要求的双层衬砌结构输水隧洞。采用这种双层衬砌防水技术,可以将防水层从以往的径向防渗增强为径向、轴向、环向防渗,解决了输水隧洞因为外衬或内衬局部渗水而导致衬砌间窜水的现象,增加了结构耐久性。这种结构便于运行期间进行检修、排查渗漏点。该技术已成功地在北京市南水北调配套工程东干渠工程中大规模应用。     

反渗透处理高含盐废水的实验研究与膜污染分析

试验以经过混凝-超滤预处理后的高含盐废水为研究对象,考察了一级两段反渗透处理工艺对CODcr、TDS等的去除效果以及操作压力、温度、pH等因素对反渗透去除效果的影响。研究表明:在最佳工艺条件下,CODcr的去除率大于90%,TDS的去除率大于99%。反渗透处理后出水达到工业循环冷却水水质要求(GB50330-2002)。膜受污染后采用化学清洗和水力清洗相结合的方法可使膜的透水量恢复97.53%。     

脱水过程中无核白葡萄转录组测序及膜脂降解代谢中关键基因的筛选

该研究以吐鲁番地区无核白葡萄为试验材料,在25 ℃常温和30 ℃热风干燥后,取失水25%、50%时褐变和未褐变的样品。利用转录组测序技术筛选出膜脂降解代谢相关的关键基因,并利用实时荧光定量PCR技术对其进行验证,研究结果显示,转录组测序共获得了11.63亿的clean data,当无核白失水50%时未褐变与褐变的相比,在快速脱水组筛选出718个差异表达基因,慢速脱水组2 259个。将上述基因进行GO功能富集和KEGG富集分析后,筛选出43个膜脂代谢相关的差异基因,归类于5种代谢途径。从已获得的差异基因中最终筛选出乙醛脱氢酶7B4（Aldehyde Dehydrogenase7B4,ALDH7B4）、双半乳糖甘油二酯合成酶1（Digalactose Diglycerol Synthetase1,DGD1）、脂氧合酶（Lipoxygenase,LOX）、磷脂磷酸水解酶2（Lipid Phosphate Phosphatase2,LPP2）、二酰基甘油激酶5（Diacylglycerol Kinase5,DGK5）、非特异性磷脂酶C4（Non-specific Phospholipase C4,NPC4）、磷脂酶Dα1（Phospholipase Dα1,PLDα1）7个膜脂代谢相关的关键基因,经qRT-PCR验证,基因表达趋势与转录组测序结果基本一致。结果表明,膜脂降解代谢相关基因表达量变化对无核白脱水褐变有一定影响。     

Interfacial Proton Supply/Filtration Regulates the Dynamics of Electrocatalytic Nitrogen Reduction Reaction: A Perspective

As a promising energy carrier, ammonia synthesis by electrocatalytic nitrogen reduction reaction (eNRR) is a promising green and low-carbon ammonia synthesis strategy that can replace the traditional Haber–Bosch process. However, the development of eNRR processes is mainly severely constrained by competitive hydrogen evolution reaction (HER), and the corresponding strategies to inhibit this adverse side reaction to obtain high eNRR selectivity are still limited. In addition, for this complex reaction involving gas–liquid–solid three-phase interface and proton/electron transfer, it is great significance to analyze and summarize the existing inhibition HER strategies from the viewpoint of dynamics. In view of this, this work reviews proton supply/filtration regulation strategy in catalytic system, allowing a systematic survey of the literature focusing on interface membrane regulation (inorganic membrane and organic membrane), electrolyte regulation (metal-mediated strategy and electrolyte ion regulation strategy) and system device design (electrode structure design and electrolytic cell device design). Constructive catalytic system design guidance is also suggested to inhibit hydrogen evolution and improve NH₃ selectivity, aiming for scalable and economically feasible applications.     

Aperture-Adjustable and Repairable Metal-Based MOFs Catalysis Membrane for Water Purification

Precise adjustment of the pore size, damage repair, and efficient cleaning is all challenges for the wider application of inorganic membranes. This study reports a simple strategy of combining dry-wet spinning and electrosynthesis to fabricate stainless-steel metal–organic framework composite membranes characterized by customizable pore sizes, targeted reparability, and high catalytic activity for membrane cleaning. The membrane pore size can be precisely customized in the range of 14–212 nm at nanoscale, and damaged membranes can be repaired by targeted treatment in 120 s. In addition, advanced oxidation processes can be used to quickly clean the membrane and achieve 98% flux recovery. The synergistic actions of the membrane matrix and the selective layer increase the adsorption energy of active sites to oxidant, shorten the electron transfer cycle, and enhance the overall catalytic performance. This study can provide a new direction for the development of advanced membranes for water purification and high-efficiency membrane cleaning methods.     

Pre-Activation of CO2 at Cobalt Phthalocyanine-Mg(OH)2 Interface for Enhanced Turnover Rate

Cobalt phthalocyanine (CoPc) anchored on heterogeneous scaffold has drawn great attention as promising electrocatalyst for carbon dioxide reduction reaction (CO₂RR), but the molecule/substrate interaction is still pending for clarification and optimization to maximize the reaction kinetics. Herein, a CO₂RR catalyst is fabricated by affixing CoPc onto the Mg(OH)₂ substrate primed with conductive carbon, demonstrating an ultra-low overpotential of 0.31 ± 0.03 V at 100 mA cm⁻² and high faradaic efficiency of >95% at a wide current density range for CO production, as well as a heavy-duty operation at 100 mA cm⁻² for more than 50 h in a membrane electrode assembly. Mechanistic investigations employing in situ Raman and attenuated total reflection surface-enhanced infrared absorption spectroscopy unravel that Mg(OH)₂ plays a pivotal role to enhance the CO₂RR kinetics by facilitating the first-step electron transfer to form anionic *CO₂⁻ intermediates. DFT calculations further elucidate that introducing Lewis acid sites help to polarize CO₂ molecules absorbed at the metal centers of CoPc and consequently lower the activation barrier. This work signifies the tailoring of catalyst-support interface at molecular level for enhancing the turnover rate of CO₂RR.     

Kinetically Accelerating Elementary Steps via Bridged Ru-H State for the Hydrogen-Evolution in Anion-Exchange Membrane Electrolyzer

Designing hydrogen evolution reaction (HER) electrocatalysts for facilitating its sluggish adsorption kinetics is crucial in generating green hydrogen via sustainable water electrolysis. Herein, a high-performance ultra-low Ruthenium (Ru) catalyst is developed consisting of atomically-layered Ru nanoclusters with adjacent single Ru sites, which executs a bridging-Ru-H activation strategy to kinetically accelerate the HER elementary steps. Owing to its optimal electronic structure and unique adsorption configuration, the hybrid Ru catalyst simultaneously displayed a drastically reduced overpotential of 16 mV at 10 mA cm⁻² as well as a low Tafel slope of 35.2 mV dec⁻¹ in alkaline electrolyte. When further coupled with a commercial IrO₂ anode catalyst, the ensembled anion-exchange membrane water electrolyzer achievs a current density of 1.0 A cm⁻² at a voltage of only 1.70 V_cell. In situ spectroscopic analysis verified that Ru single atom and atomically-layered Ru nanoclusters in the hybrid materials play a critical role in facilitating water dissociation and weakening *H adsorption, respectively. Theoretical calculations further elucidate the underlaying mechanism, suggesting that the dissociated proton at the single atom Ru site orients itself adjacently with Ru nanoclusters in a bridged structure through targeted charge transfer, thus promoting Volmer-Heyrovsky dynamics and boosting the HER activity.     

A particle‐based moving interface method (PMIM) for modeling the large deformation of boundaries in soft matter systems

The mechanics of the interaction between a fluid and a soft interface undergoing large deformations appear in many places, such as in biological systems or industrial processes. We present an Eulerian approach that describes the mechanics of an interface and its interactions with a surrounding fluid via the so‐called Navier boundary condition. The interface is modeled as a curvilinear surface with arbitrary mechanical properties across which discontinuities in pressure and tangential fluid velocity can be accounted for using a modified version of the extended finite element method. The coupling between the interface and the fluid is enforced through the use of Lagrange multipliers. The tracking and evolution of the interface are then handled in a Lagrangian step with the grid‐based particle method. We show that this method is ideal to describe large membrane deformations and Navier boundary conditions on the interface with velocity/pressure discontinuities. The validity of the model is assessed by evaluating the numerical convergence for a axisymmetrical flow past a spherical capsule with various surface properties. We show the effect of slip length on the shear flow past a two‐dimensional capsule and simulate the compression of an elastic membrane lying on a viscous fluid substrate. Copyright © 2015 John Wiley & Sons, Ltd.