ANiN(A=Li,Na,Mg,Ca)的结构、热力学、弹性和电子性质的第一性原理研究

三元过渡金属氮化物ANiN(A=Li,Na,Mg,Ca)是潜在的可充放电池的电极材料.物理性质,比如热稳定性、电子能隙以及弹性稳定性等,对于这些材料的电池应用都是非常重要的.本文使用第一原理方法,对比研究了 ANiN这些材料的结构、动力学、弹性和电子结构性质.对状态方程和声子谱的计算被用来确定体系的稳定结构.对最稳定结...     

Y掺杂空位石墨烯对NO及CO气体表面吸附的第一性原理研究

摘　要：基于第一性原理的计算方法,建立了本征石墨烯、空位石墨烯及钇( Y)掺杂空位石墨烯模型,并计算了CO、NO在三类石墨烯表面的吸附过程. 从表面能、吸附结构、吸附能和态密度四个方面进行分析讨论,研究掺杂Y对CO、NO气体吸附性能的影响. 结果表明：CO、NO与本征石墨烯之间的吸附为弱的物理吸附,掺杂Y后增强了材料表面对CO、NO的吸附效果,最大吸附能分别为7.414eV、6.702eV,属于化学吸附;掺杂Y使空位石墨烯费米能级附近有了更多的活跃电子,其吸附NO后体系由半金属转变为金属特性,该特性能为开发更加优良的石墨烯气敏材料提供理论支持.     

页岩矿物不同润湿性表征与吸附微观机理

无机矿物作为页岩气吸附的重要载体,其表面性质对甲烷吸附能力有着重要影响,而润湿性作为固体重要表面性质之一,对矿物气体吸附能力的影响不可忽视.文章以蒙脱石和石英作为研究对象,通过对矿物表面甲基化(-CH₃)和羟基化(-OH)处理来改变其润湿性,以探究无机矿物表面润湿性对甲烷吸附能力的影响.采用分子动力学方法研究矿物体系的润湿性,用接触角对润湿性进行定量表征,并构建纳米狭缝,结合巨正则蒙特卡罗方法模拟润湿性改变前后,CH₄在矿物中的吸附变化.研究结果表明,水滴在羟基化矿物表面迅速破裂并铺展在矿物表面,而在甲基化表面铺展程度较小,普遍呈半球形.羟基化蒙脱石和石英表面的润湿接触角分别为12.7°和26.5°,均小于其甲基化表面接触角62.5°和85.7°.甲基化矿物甲烷吸附量均高于其羟基化,气体几乎大都以吸附状态位于孔隙壁面,随着矿物亲水性的减弱,其对甲烷吸附能力增强.     

单原子Al修饰空位缺陷V2C（MXene）对H2气体表面吸附的第一性原理研究

基于第一性原理计算方法,对含空位缺陷的V₂C(MXene)在不同位点修饰单原子Al的相关性能进行系统研究.研究表明,几何优化后得到含空位缺陷的V₂C稳定结构表面能为-3075.53 J/m²,单原子Al修饰本征V₂C单原子的吸附能为1.5511eV、单原子Al修饰空位缺陷V₂C的吸附能为-2.0763 eV,这表明含空位缺陷的V₂C,由于单原子Al的修饰可以明显改善晶体结构稳定性.进一步从态密度、分波态密度、吸氢能力研究发现,各体系态密度和分波态密度均出现分波越过费米能级的现象,表现出较强的金属性;V₂C吸附H₂气体分子吸附能为-7.5867 eV,而空位缺陷V₂C和单原子Al修饰空位缺陷V₂C两个体系对H₂气体分子的吸附能仅为-0.9851 eV、-2.7130 eV,均未能进一步改善V₂C对H₂气体分...     

荧光猝灭法研究山豆根碱与人血清白蛋白间的相互作用

利用荧光光谱法研究了中药有效成分山豆根碱与人血清白蛋白(HSA)间的非共价结合特性。在37℃和47℃两个作用温度下,山豆根碱与HSA间的结合常数K分别为1.5671×103L.mol-1和2.4923×103L.mol-1,结合位点数n分别为0.8309和0.8630,表明温度升高有利于两者的结合。计算了热力学参数,表明该药物与蛋白的相互作用是一个熵增加和吉布斯自由能降低的自发过程,并由此推断山豆根碱与HSA之间的作用力是以疏水相互作用为主,为研究山豆根碱的药理作用和生物学效应,以及山豆根碱对蛋白质构像的影响等提供了重要信息。     

High-performance all-solid-state electrolyte for sodium batteries enabled by the interaction between the anion in salt and Na3SbS4

All-solid-state sodium batteries with poly(ethylene oxide) (PEO)-based electrolytes have shown great promise for large-scale energy storage applications. However, the reported PEO-based electrolytes still suffer from a low Na⁺ transference number and poor ionic conductivity, which mainly result from the simultaneous migration of Na⁺ and anions, the high crystallinity of PEO, and the low concentration of free Na⁺. Here, we report a high-performance PEO-based all-solid-state electrolyte for sodium batteries by introducing Na₃SbS₄ to interact with the TFSI⁻ anion in the salt and decrease the crystallinity of PEO. The optimal PEO/NaTFSI/Na₃SbS₄ electrolyte exhibits a remarkably enhanced Na⁺ transference number (0.49) and a high ionic conductivity of 1.33 × 10⁻⁴ S cm⁻¹ at 45 °C. Moreover, we found that the electrolyte can largely alleviate Na⁺ depletion near the electrode surface in symmetric cells and, thus, contributes to stable and dendrite-free Na plating/stripping for 500 h. Furthermore, all-solid-state Na batteries with a 3,4,9,10-perylenetetracarboxylic dianhydride cathode exhibit a high capacity retention of 84% after 200 cycles and superior rate performance (up to 10C). Our work develops an effective way to realize a high-performance all-solid-state electrolyte for sodium batteries.

A high-performance all-solid-state PEO/NaTFSI/Na₃SbS₄ electrolyte for sodium batteries is realized owing to the electrostatic interaction between TFSI⁻ in the salt and Na₃SbS₄, which immobilizes TFSI⁻ anions and promotes the dissociation of NaTFSI.     

低浓度含铅细颗粒物暴露大鼠体内生物转运研究

食品接触性塑料制品、可再生资源、汽车尾气中含有低浓度铅.铅等重金属体内蓄积严重影响机体健康,但机体长期暴露于铅环境的代谢依然未知.以低剂量含铅细颗粒物暴露为场景,探讨其在大鼠体内的生物转运及体内分布.通过比较每日吸入染毒(7.05±0.83)μg/m3及经口染毒0.42μg/d,连续染毒28 d.结果显示含铅细颗粒物入...     

An Edge Server Placement Method Based on Reinforcement Learning

In mobile edge computing systems, the edge server placement problem is mainly tackled as a multi-objective optimization problem and solved with mixed integer programming, heuristic or meta-heuristic algorithms, etc. These methods, however, have profound defect implications such as poor scalability, local optimal solutions, and parameter tuning difficulties. To overcome these defects, we propose a novel edge server placement algorithm based on deep q-network and reinforcement learning, dubbed DQN-ESPA, which can achieve optimal placements without relying on previous placement experience. In DQN-ESPA, the edge server placement problem is modeled as a Markov decision process, which is formalized with the state space, action space and reward function, and it is subsequently solved using a reinforcement learning algorithm. Experimental results using real datasets from Shanghai Telecom show that DQN-ESPA outperforms state-of-the-art algorithms such as simulated annealing placement algorithm (SAPA), Top-K placement algorithm (TKPA), K-Means placement algorithm (KMPA), and random placement algorithm (RPA). In particular, with a comprehensive consideration of access delay and workload balance, DQN-ESPA achieves up to 13.40% and 15.54% better placement performance for 100 and 300 edge servers respectively.     

Reduction in Allergenicity and Induction of Oral Tolerance of Glycated Tropomyosin from Crab

Tropomyosin (TM) is an important crustacean (Scylla paramamosain) allergen. This study aimed to assess Maillard-reacted TM (TM-G) induction of allergenic responses with cell and mouse models. We analyzed the difference of sensitization and the ability to induce immune tolerance between TM and TM-G by in vitro and in vivo models, then we compared the relationship between glycation sites of TM-G and epitopes of TM. In the in vitro assay, we discovered that the sensitization of TM-G was lower than TM, and the ability to stimulate mast cell degranulation decreased from 55.07 ± 4.23% to 27.86 ± 3.21%. In the serum of sensitized Balb/c mice, the level of specific IgE produced by TM-G sensitized mice was significantly lower than TM, and the levels of interleukins 4 and interleukins 13 produced by Th2 cells in spleen lymphocytes decreased by 82.35 ± 5.88% and 83.64 ± 9.09%, respectively. In the oral tolerance model, the ratio of Th2/Th1 decreased from 4.05 ± 0.38 to 1.69 ± 0.19. Maillard reaction masked the B cell epitopes of TM and retained some T cell epitopes. Potentially, Maillard reaction products (MRPs) can be used as tolerance inducers for allergen-specific immunotherapy.     

Sizes,Components, Crystalline Structure,and Thermal Properties of Starches from Sweet Potato Varieties Originating from Different Countries

Sweet potato is a root tuber crop and an important starch source. There are hundreds of sweet potato varieties planted widely in the world. Starches from varieties with different genotype types and originating from different countries have not been compared for their physicochemical properties. In the research, starches from 44 sweet potato varieties originating from 15 countries but planted in the same growing conditions were investigated for their physicochemical properties to reveal the similarities and differences in varieties. The results showed that the 44 starches had granule size (D[4,3]) from 8.01 to 15.30 μm. Starches had different iodine absorption properties with OD680 from 0.259 to 0.382 and OD620/550 from 1.142 to 1.237. The 44 starches had apparent amylose content from 19.2% to 29.2% and true amylose content from 14.2% to 20.2%. The starches exhibited A-, C_A-, C_C-, or C_B-type X-ray diffraction patterns. The thermograms of 44 starches exhibited one-, two-, or three-peak curves, leading to a significantly different gelatinization temperature range from 13.1 to 29.2 °C. The significantly different starch properties divide the 44 sweet potato varieties into different groups due to their different genotype backgrounds. The research offers references for the utilization of sweet potato germplasm.