The effect of charge on the dihydrogen storage capacity of Sc2–C6H6

The effect of charge on the dihydrogen storage capacity of Sc₂–C₆H₆ has been investigated at B3LYP-D3/6-311G(d,p) level. The neutral system Sc₂–C₆H₆ can store 8H₂ with gravimetric density of 8.76 wt %, and one H₂ dissociates and bonds atomically on the scandium atom. The adsorption of 8H₂ on Sc₂–C₆H₆ is energetically favorable below 155 K. The atom-centered density matrix propagation (ADMP) molecular dynamics simulations show that Sc₂–C₆H₆ can adsorb 3H₂ within 1000 fs at 300K. Compared with Sc₂–C₆H₆, the charged systems can adsorb more hydrogen molecules with higher gravimetric density, and all the H₂ are adsorbed in the molecular form. The gravimetric densities of Sc₂–C₆H₆⁺ and Sc₂–C₆H₆²⁺ are 9.75 and 10.71 wt%. Moreover, the maximum adsorption of charged systems are favorable in wider temperature range. Most importantly, the ADMP-MD simulations indicate that Sc₂–C₆H₆²⁺ can adsorb 6 hydrogen molecules within 1000 fs at 300K. It can be found that the gravimetric density (6.72 wt%) of Sc₂–C₆H₆²⁺ still exceeds the target of US Department of Energy (DOE) under ambient conditions.     

Flame characteristics of premixed H2-air mixtures explosion venting in a spherical container through a duct

The explosion venting duct can effectively reduce the hazard degree of a gas explosion and conduct the venting energy to the safe area. To investigate the flame quantitative propagation law of explosion venting with a duct, the effects of hydrogen fraction and explosion venting duct length on jet flame propagation characteristics of premixed H₂-air mixtures were analyzed through experiment and simulation. The experiment results under initial conditions of room temperature and 1 atm show that when hydrogen fraction was high enough, part of the unburned hydrogen was mixed with air again to reach an ignitable concentration, resulting in the secondary combustion was easier produced and the duration of the secondary flame increased. With the increase of venting duct length, the flame front distance and propagation velocity increased. Meanwhile, the spatial distribution of pressure field and temperature field, and the propagation process and mechanism of the flame venting with a duct were analyzed using FLUENT software. The variation of the pressure wave and the pressure reflection oscillation law in the explosion venting duct was captured. Therefore, in the industrial explosion venting design with a duct, the hazard caused by the coupling of venting pressure and venting flame under different fractions should be considered comprehensively.     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

Functional Dysregulations in CA1 Hippocampal Networks of a 3-Hit Mouse Model of Schizophrenia

For a better translation from treatment designs of schizophrenia to clinical efficiency, there is a crucial need to refine preclinical animal models. In order to consider the multifactorial nature of the disorder, a new mouse model associating three factors (genetic susceptibility—partial deletion of the MAP6 gene, early-life stress—maternal separation, and pharmacological treatment—chronic Δ-9-tetrahydrocannabinol during adolescence) has recently been described. While this model depicts a schizophrenia-like phenotype, the neurobiological correlates remain unknown. Synaptic transmission and functional plasticity of the CA1 hippocampal region of male and female 3-hit mice were therefore investigated using electrophysiological recordings on the hippocampus slice. While basal excitatory transmission remained unaffected, NMDA receptor (NMDAr)-mediated long-term potentiation (LTP) triggered by theta-burst (TBS) but not by high-frequency (HFS) stimulation was impaired in 3-hit mice. Isolated NMDAr activation was not affected or even increased in female 3-hit mice, revealing a sexual dimorphism. Considering that the regulation of LTP is more prone to inhibitory tone if triggered by TBS than by HFS, the weaker potentiation in 3-hit mice suggests a deficiency of intrinsic GABA regulatory mechanisms. Indeed, NMDAr activation was increased by GABA_A receptor blockade in wild-type but not in 3-hit mice. This electrophysiological study highlights dysregulations of functional properties and plasticity in hippocampal networks of 3-hit mice, one of the mechanisms suspected to contribute to the pathophysiology of schizophrenia. It also shows differences between males and females, supporting the sexual dimorphism observed in the disorder. Combined with the previously reported study, the present data reinforce the face validity of the 3-hit model that will help to consider new therapeutic strategies for psychosis.     

基于模糊谱聚类的不确定蛋白质相互作用网络功能模块挖掘

针对谱聚类融合模糊C-means（FCM）聚类的蛋白质相互作用（PPI）网络功能模块挖掘方法准确率不高、执行效率较低和易受假阳性影响的问题，提出一种基于模糊谱聚类的不确定PPI网络功能模块挖掘（FSC-FM）方法。首先，构建一个不确定PPI网络模型，使用边聚集系数给每一条蛋白质交互作用赋予一个存在概率测度，克服假阳性对实验结果的影响；第二，利用基于边聚集系数流行距离（FEC）策略改进谱聚类中的相似度计算，解决谱聚类算法对尺度参数敏感的问题，进而利用谱聚类算法对不确定PPI网络数据进行预处理，降低数据的维数，提高聚类的准确率；第三，设计基于密度的概率中心选取策略（DPCS）解决模糊C-means算法对初始聚类中心和聚类数目敏感的问题，并对预处理后的PPI数据进行FCM聚类，提高聚类的执行效率以及灵敏度；最后，采用改进的边期望稠密度（EED）对挖掘出的蛋白质功能模块进行过滤。在酵母菌DIP数据集上运行各个算法可知，FSC-FM与基于不确定图模型的检测蛋白质复合物（DCU）算法相比，F-measure值提高了27.92%，执行效率提高了27.92%；与在动态蛋白质相互作用网络中识别复合物的方法（CDUN）、演化算法（EA）、医学基因或蛋白质预测算法（MGPPA）相比也有更高的F-measure值和执行效率。实验结果表明，在不确定PPI网络中，FSC-FM适合用于功能模块的挖掘。     

Regulation of sensory nerve conduction velocity of human bodies responding to annual temperature variations in natural environments

The extensive research interests in environmental temperature can be linked to human productivity / performance as well as comfort and health; while the mechanisms of physiological indices responding to temperature variations remain incompletely understood. This study adopted a physiological sensory nerve conduction velocity (SCV) as a temperature‐sensitive biomarker to explore the thermoregulatory mechanisms of human responding to annual temperatures. The measurements of subjects’ SCV (over 600 samples) were conducted in a naturally ventilated environment over all four seasons. The results showed a positive correlation between SCV and annual temperatures and a Boltzmann model was adopted to depict the S‐shaped trend of SCV with operative temperatures from 5°C to 40°C. The SCV increased linearly with operative temperatures from 14.28°C to 20.5°C and responded sensitively for 10.19°C‐24.59°C, while tended to be stable beyond that. The subjects’ thermal sensations were linearly related to SCV, elaborating the relation between human physiological regulations and subjective thermal perception variations. The findings reveal the body SCV regulatory characteristics in different operative temperature intervals, thereby giving a deeper insight into human autonomic thermoregulation and benefiting for built environment designs, meantime minimizing the temperature‐invoked risks to human health and well‐being.     

Theoretical study of the structural,elastic and thermodynamic properties of chalcopyrite ZnGeP2

The structural, elastic, and thermodynamic properties of ZnGeP₂ with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP₂ crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₆₆) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP₂ crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP₂ compound and still awaits experimental confirmations.     

Study on wax precipitation characteristics of wax deposit in pipes

Wax deposit properties are a significant concern in pipeline pigging during waxy crude oil transportation. In the present work, the impacts of flow conditions and oil properties on the wax precipitation characteristics of wax deposits are investigated. A flow loop apparatus was developed to conduct wax deposition experiments using four crude oils collected from different field pipes. The differential scanning calorimetry (DSC) technique was employed to observe the wax precipitation characteristics of crude oil and wax deposit. The results show that the wax content and the wax appearance temperature (WAT) of the deposits increase with shear stress and radial temperature gradient, and decrease with radial wax molecule concentration gradient near the pipe wall. The DSC tests on the wax deposits revealed that the deposit wax content is strongly correlated to the oil wax content. Furthermore, an empirical correlation was developed to predict the wax content and the WAT of the wax deposit. Verification of the empirical correlation using the different oils indicated that the average relative error of the wax content prediction and average absolute error of WAT prediction were 13.2% and 3.6°C, respectively.