V2CN2负载过渡金属双原子电催化固氮的第一性原理研究

电催化剂固氮能够在温和条件下催化氮气还原制氨.本工作基于第一性原理计算,系统地探究了分散在二维V₂CN₂上过渡金属二聚体(Fe, Mo, Ru)形成的双原子催化剂用于电催化固氮的可行性.双原子的协同作用使氮气得到较好的活化.吉布斯自由能计算表明,在V₂CN₂负载双铁原子(Fe₂@V₂CN₂)体系进行的催化反应过电位最低,仅为0.25 eV.进一步的分子动力学计算表明Fe₂@V₂CN₂具有较好的结构稳定性,并且该体系能很好的抑制HER反应的发生.通过与Mo₂@V₂CN₂,Ru₂@V₂CN₂体系的比较可知,氮气分子的吸附构型以及HER反应的竞争对催化剂的选择影响很大.我们的计算能够为双原子催化剂的设计提供更多的依据.     

The Pathophysiology of Long COVID throughout the Renin-Angiotensin System

COVID-19 has expanded across the world since its discovery in Wuhan (China) and has had a significant impact on people’s lives and health. Long COVID is a term coined by the World Health Organization (WHO) to describe a variety of persistent symptoms after acute SARS-CoV-2 infection. Long COVID has been demonstrated to affect various SARS-CoV-2-infected persons, independently of the acute disease severity. The symptoms of long COVID, like acute COVID-19, consist in the set of damage to various organs and systems such as the respiratory, cardiovascular, neurological, endocrine, urinary, and immune systems. Fatigue, dyspnea, cardiac abnormalities, cognitive and attention impairments, sleep disturbances, post-traumatic stress disorder, muscle pain, concentration problems, and headache were all reported as symptoms of long COVID. At the molecular level, the renin-angiotensin system (RAS) is heavily involved in the pathogenesis of this illness, much as it is in the acute phase of the viral infection. In this review, we summarize the impact of long COVID on several organs and tissues, with a special focus on the significance of the RAS in the disease pathogenesis. Long COVID risk factors and potential therapy approaches are also explored.     

关于量子体系的高效相干能量转移的最优初始化的研究

For an energy transfer network, the irreversible depletion of excited electron energy occurs through either an efficient flow into an outer energy sink or an inefficient decay. With a small decay rate, the energy transfer efficiency is quantitatively reflected by the average life time of excitation energy before being trapped in the sink where the decay process is omitted. In the weak dissipation regime, the trapping time is analyzed within the exciton population subspace based on the secular Redfield equation. The requirement of the noise-enhanced energy transfer is obtained, where the trapping time follows an exact or approximate 1/Γ-scaling of the dissipation strength Γ. On the opposite side, optimal initial system states are conceptually constructed to suppress the 1/Γ-scaling of the trapping time and maximize the coherent transfer efficiency. Our theory is numerically testified in four models, including a biased two-site system, a symmetric three-site branching system, a homogeneous onedimensional chain, and an 8-chromophore FMO protein complex.     

加强型Bi-2212超导股线有限元拉伸性能分析

为探究加强型Bi-2212超导股线的力学性能以及不锈钢包带对超导股线力学性能的影响,运用Ansys软件建立加强型Bi-2212超导股线的三维模型,采用有限元分析方法,对其机械结构进行仿真,模拟高温高压热处理后轴向受拉形变量和应力应变分布情况。仿真结果显示,在同样施加100 N拉力的情况下,与超导原线（Bi-2212超导线）相比,密绕Ni₈₀Cr₂₀包带后的加强型Bi-2212超导股线轴向受拉形变程度减小,约10%;应力应变均降低,约30%。采用Ni₈₀Cr₂₀作为外包带制成的加强型Bi-2212超导股线力学性能显著,是未来超导线发展方向之一。     

Improved crystal quality of GaN film with the in-plane lattice-matched Ino.17Alo.s3N interlayer grown on sapphire substrate using pulsed metal-organic chemical vapor deposition

We report on an improvement in the crystal quality of GaN film with an Ino.17Alo.83N interlayer grown by pulsed metal-organic chemical vapor deposition, which is in-plane lattice-matched to GaN films. The indium composition of about 17% and the reductions of both screw and edge threading dislocations （TDs） in GaN film with the InA1N interlayer are estimated by high resolution X-ray diffraction. Transmission electron microscopy （TEM） measurements are employed to understand the mechanism of reduction in TD density. Raman and photoluminescence measurements indicate that the InA1N interlayer can improve the crystal quality of GaN film, and verify that there is no additional residual stress induced into the GaN film with InA1N interlayer. Atomic force microscopy measurement shows that the InA1N interlayer brings in a smooth surface morphology of GaN film. All the results show that the insertion of the InA1N interlayer is a convenient method to achieve excellent crystal quality in GaN epitaxy.     

Variational principles for two kinds of extended Korteweg—de Vries equations

Variational principles are constructed using the semi-inverse method for two kinds of extended Korteweg—de Vries (KdV) equations, which can be regarded as simple models of the nonlinear oceanic internal waves and atmospheric long waves, respectively. The obtained variational principles have also been proved to be correct.     

72Ge40的低激发态能级研究

用低本底反康谱仪(HpGe–NaI)和HpGe–HpGe的三参数符合γ–γ–T系统,对72Ga的衰变γ单谱、符合谱进行了研究,实验共获得2.3×10⁷个符合事件.根据实验结果建立了含有26个能级、87条γ射线的72Ga的衰变能级纲图,其中包含首次测到7条γ射线225.92、826.97、1349.71、1475.32、1667.91、2105.28、2247.39keV和4个能级3248.01、3396.27、3806.10、3864.56keVS并为2939.83keV能级和112.59、937.97、2402.25、2939.95keV4条γ射线的存在提供了证据;实验没有发现113.5、1155.7、1192.4keVγ射线和能级3307.1keV存在的证据。并把317.72keVγ射线的跃迁,由原来的能级3757.26keV跃迁到3439.51keV能级,改为3565.85keV到3248.01keV能级跃迁.     

Thermodynamic Resolution of Pharmaceutical Precursor Modafinil Acid on the Basis of Chiral-at-Metal Strategy

Main observation and conclusion Chiral-at-metal strategy was developed to resolve the essential sulfoxide pharmaceutical intermediates R-modafinil acid and its ...     

纵磁作用下真空电弧单阴极斑点等离子体射流三维混合模拟

真空电弧的特性直接受到从阴极斑点喷射出的等离子体射流的影响,对等离子体射流进行数值仿真有助于我们深入了解真空电弧的内部物理机制.然而,磁流体动力学和粒子云网格仿真方法受限于计算精度和计算效率的原因,无法有效地应用于真空电弧等离子体射流仿真模拟.本文开发了一套三维等离子体混合模拟算法,并在此基础上建立了真空电弧单阴极斑点...     

13CH4分子v3振动带空气和氮气加宽系数温度依赖性研究

采用中红外波段连续可调谐二极管激光器和自行研制的低温吸收池, 测量了温度为296 K, 252 K, 213 K, 173 K时, 3.38 μm附近¹³CH₄分子的四条跃迁谱线的氮气和空气加宽光谱; 首次通过实验获得空气和氮气对¹³CH₄分子的碰撞加宽系数, 以及谱线加宽系数的温度依赖系数. 实验过程中, 利用Voigt线型对所测量的光谱进行拟合. 实验结果表明, 氮气和空气对¹³CH₄分子的碰撞诱导加宽系数随温度的降低而增大; 相同温度下, 氮气对¹³CH₄分子的碰撞加宽系数普遍大于空气加宽系数. 实验数据为地球和外星体大气遥感探测提供了依据.