Speciation of copper in high chloride concentrations,in the context of corrosion of copper canisters

Canisters with a cast iron insert for mechanical strength and a 50-mm thick copper shell as corrosion protection are planned to be used for disposal of spent nuclear fuel in Sweden and Finland. Chloride can be considered “beneficial”, as it promotes active dissolution of copper rather than passivation (which might result in pitting), but a high concentration of chloride in solution would increase the driving force for corrosion through the formation of soluble copper chloro complexes. Thermodynamic calculations are performed in this study with the PHREEQC software and three of its accompanying databases, and a comparison with experimental data is performed to select the database to be used when evaluating repository performance. The activity coefficient models are given special attention. For the assessment of chloride-assisted corrosion of a KBS-3 canister, chloride concentrations pessimistically up to 5 mol/kg are used (in Finland and Sweden, the groundwater and bentonite porewater chloride concentrations are not expected to exceed 1 mol/kg). The resulting copper solubilities are then considered in different mass transport cases.     

Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

基于GA-BP的汽车风振噪声声品质预测模型

目前对于汽车风振噪声的优化研究主要以声压级（Sound pressure level，SPL）作为单一评价指标，既不能全面反映噪声的物理属性，也无法考虑人耳对噪声的主观认知过程。为准确评价风振噪声，引入声品质，运用大涡模拟（Large eddy simulation，LES）对风振噪声进行数值仿真，根据实车道路试验判断仿真的准确性；对仿真结果进行声品质客观评价与主观评价，综合声品质客观评价参数与声品质主观评价试验结果建立BP神经网络预测模型；利用遗传算法（Genetic algorithm，GA），进一步对BP神经网络的结构参数进行优化，建立GA-BP声品质预测模型。研究结果表明，GA-BP声品质预测模型在训练速度和预测精度上都优于BP神经网络预测模型。预测模型基于声品质主客观评价结果，其预测值可以代替传统的声压级评价指标，为风振噪声提供更为准确合理的评价。     

Preliminary Structural Data Revealed That the SARS-CoV-2 B.1.617 Variant's RBD Binds to ACE2 Receptor Stronger Than the Wild Type to Enhance the Infectivity

The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding domain (RBD) spike glycoprotein, i. e. L452R-E484Q, may play a different role in the B.1.617 (also known as G/452R.V3) variant's pathogenicity and better survival compared to the wild type. Therefore, a thorough analysis is needed to understand the impact of these mutations on binding with host receptor (RBD) and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to explore the impact of specific mutations (L452R-E484Q) in the B.1.617 variant on the binding of RBD to the host receptor ACE2. Our analysis revealed that the B.1.617 variant possesses different dynamic behaviours by altering dynamic-stability, residual flexibility and structural compactness. Moreover, the new variant had altered the bonding network and structural-dynamics properties significantly. MM/GBSA technique was used, which further established the binding differences between the wild type and B.1.617 variant. In conclusion, this study provides a strong impetus to develop novel drugs against the new SARS-CoV-2 variants.     

5A06-O aluminium–magnesium alloy sheet warm hydroforming and optimization of process parameters

The uniaxial tensile test of the 5A06-O aluminium–magnesium (Al–Mg) alloy sheet was performed in the temperature range of 20–300 °C to obtain the true stress–true strain curves at different temperatures and strain rates. The constitutive model of 5A06-O Al–Mg alloy sheet with the temperature range from 150 to 300°C was established. Based on the test results, a unique finite element simulation platform for warm hydroforming of 5A06-O Al–Mg alloy was set up using the general finite element software MSC.Marc to simulate warm hydroforming of classic specimen, and a coupled thermo-mechanical finite element model for warm hydroforming of cylindrical cup was built up. Combined with the experiment, the influence of the temperature field distribution and loading conditions on the sheet formability was studied. The results show that the non-isothermal temperature distribution conditions can significantly improve the forming performance of the material. As the temperature increases, the impact of the punching speed on the forming becomes particularly obvious; the optimal values of the fluid pressure and blank holder force required for forming are reduced.     

A simulation study of protons heated by left/right-handed Alfvén waves generated by electromagnetic proton-proton instability

Most protons in the solar wind belong to one of two different populations,the less dense beam protons and the denser core protons.The beam protons,with a velocity of(1-2)VA(VA is the local Alfvén speed),always drift relative to the core protons;this kind of distribution is unstable and stimulates several kinds of wave mode.In this study,using a 2D hybrid simulation model,we find that the original right-handed elliptically polarized Alfvén waves become linearly polarized,and eventually become right-handed and circularly polarized.Given that linearly polarized waves are a superposition of left-handed and right-handed waves,cyclotron resonance in the right-handed/left-handed component heats beam/core protons perpendicularly.The resonance between beam protons and right-handed polarized waves is stronger when the beam relative density is lower,resulting in more dramatic perpendicular heating of beam protons,whereas the situation is reversed when the beam relative density is larger.     

建筑工业化发展的多群体演化博弈与仿真研究

新型建筑工业化具有高质量、低消耗、可循环发展等特征，其推广已上升到国家战略层面。利用演化博弈方法，建立“政府-开发商-银行” 的三方动态演化博弈模型，进行各博弈主体策略的演化稳定性分析，并针对初始状态、奖惩力度、借贷风险和开发成本等对演化结果的影响进行动态仿真。在此基础上， 考虑开发商群体的网络拓扑特征对演化真实性的影响，引入复杂网络理论， 以无标度网络为载体描述开发商个体的连接偏好和决策机制，构建政府监管下的建筑工业化扩散模型，并通过仿真深入研究相关因素对扩散深度的影响作用，最后结合仿真结果给出相应对策建议。     

Scaling analysis of hydrogen flow with carbon dioxide cushion gas in subsurface heterogeneous porous media

Subsurface hydrogen (H₂) storage in geological formations is of growing interest for decarbonization. However, there is a knowledge gap in understanding the multiphase flow involved in this process, which can have a significant impact on the recovery performance of H₂. Therefore, a full-compositional modeling study was conducted to analyze potential issues and to understand the fundamental hydrodynamic mechanisms of H₂ storage. We performed a range of 2D vertical simulations at the decametre scale with a very fine cell size (0.1 m) to observe the detailed flow behaviour of H₂ with carbon dioxide (CO₂) as cushion gas in various flow regimes. Issues such as viscous instability, capillary bypassing, gas trapping and gravity segregation are analysed here. To generalize our calculations, we have validated and applied the scaling theory in the context of subsurface H₂ storage. Since this study is focused on the hydrodynamic behaviour, three dimensionless groups, including aspect factor, capillary/viscous ratio and gravity/viscous ratio were identified to correlate recovery performance between various scales in a fixed heterogeneous system. It was found that H₂ could infiltrate the cushion gas in the proximity of the injectors, meaning that CO₂ is not displaced away from the injectors in a piston-like fashion. As a result, the purity of the back produced H₂ is much degraded, particularly in a viscous-dominated scenario. On the other hand, the injected H₂ mostly accumulates at the top forming a highly restricted mixing zone with CO₂ in the gravity-dominated case. The recovery performance is therefore much improved in this case. Although the gas distribution can be significantly altered by capillary forces leading to bypassed zones, the recovery performance of H₂ is hardly influenced. This is because the back-produced H₂ recovery is not dependent on the sweep efficiency of the gas. H₂ can be back produced following the same paths which were formed during injection.     

磨矿动力学研究现状及应用

磨矿动力学是描述被磨物料的磨碎速率与磨矿时间之间关系规律的一种数学模型，对分析物料在磨矿过程中的粒级及能量变化具有重要作用。为充分发挥磨矿动力学在磨矿过程中的作用，论文在分析国内外研究现状的基础上，系统介绍了两种典型的磨矿动力学模型：m阶磨矿动力学模型和磨矿总体平衡动力学模型，分析了模型中各参数的含义；以磨矿总体平衡动力学模型为重点，分析了破碎速率函数和破碎分布函数的求解方式，包括零阶产出率法、奥-勒理论简算法、卡普尔G-H算法以及经验公式法等；从物料性质、磨矿介质及配比、磨矿方式及参数、化学添加剂等几个方面分析了影响磨矿动力学模型的因素；指出了磨矿动力学模型在矿物加工工程领域的应用现状并对其未来的研究方向提出展望。研究表明磨矿动力学在矿物加工领域具有广泛而重要的应用，为进一步改善磨矿工艺提供了理论依据。