Mechanism of relaxation enhancement of spin labels in membranes by paramagnetic ion salts: dependence on 3d and 4f ions and on the anions

Progressive saturation EPR measurements and EPR linewidth determinations have been performed on spin-labeled lipids in fluid phospholipid bilayer membranes to elucidate the mechanisms of relaxation enhancement by different paramagnetic ion salts. Such paramagnetic relaxation agents are widely used for structural EPR studies in biological systems, particularly with membranes. Metal ions of the 3d and 4f series were used as their chloride, sulfate, and perchlorate salts. For a given anion, the efficiency of relaxation enhancement is in the order Mn(2+) > or = Cu(2+) > Ni(2+) > Co(2+) approximately Dy(3+). A pronounced dependence of the paramagnetic relaxation enhancement on the anion is found in the order ClO(-)(4) > Cl(-) > SO(2-)(4). This is in the order of the octanol partition coefficients multiplied by spin exchange rate constants that were determined for the different paramagnetic salts in methanol. Detailed studies coupled with theoretical estimates reveal that, for the chlorides and perchlorates of Ni(2+) (and Co(2+)), the relaxation enhancements are dominated by Heisenberg spin exchange interactions with paramagnetic ions dissolved in fluid membranes. The dependence on membrane composition of the relaxation enhancement by intramembrane Heisenberg exchange indicates that the diffusion of the ions within the membrane takes place via water-filled defects. For the corresponding Cu(2+) salts, additional relaxation enhancements arise from dipolar interactions with ions within the membrane. For the case of Mn(2+) salts, static dipolar interactions with paramagnetic ions in the aqueous phase also make a further appreciable contribution to the spin-label relaxation enhancement. On this basis, different paramagnetic agents may be chosen to optimize sensitivity to different structurally correlated interactions. These results therefore will aid further spin-label EPR studies in structural biology.     

X-ray photoemission spectra measurements of CeNi2Sb2 and CeCu2Sb2

X-ray photoemission spectra, resistivity and susceptibility of CeNi₂Sb₂ and CeCu₂Sb₂ were measured and are discussed. The results indicate that these alloys are Kondo systems. For comparison of the valence band properties, the spectra of the isostructural alloys of RT₂X₂-type with R = La, Gd, T = Cu, Ni and X = Sn, Sb were investigated, too.     

Convergence of local atomistic stress based on periodic lattice

Local stress in an atomic system, which provides an average stress measurement within a spatial volume containing a collection of atoms, is essential for determining the mechanical properties of a nanoscale structure as well as developing a proper multiscale modeling technique. Theoretically, the smaller averaging volume where a local stress can converge, the closer this atomistic stress definition can approach the ideal continuum stress. As a result, the more accurate stress concentration can be evaluated for the inhomogeneous case. With reference to the previous studies focusing on the spherical averaging volume, dependent on the type of crystals, the convergent radius of the virial stress or Hardy stress usually spans the size of several lattice constants. In this paper, we find that, once the averaging volume is periodic, the convergence of the virial stress and Hardy stress can be accomplished within one single lattice, which is much smaller than what is required by other non-periodic volumes such as a sphere. In the final section, a cracked sodium chloride crystal is considered to demonstrate that the crack opening stress described by the periodic lattices captures the stress concentration near the crack tip.     

LBE simulation of coherent vortex motion and heat transfer in jets of cross flow

Lattice Boltzmann equation method is used to simulate the coherent vortex motions and interactions and the heat transfer characteristics of jets in cross flow (JICFs) via TD2G9 model. After validation, the characteristics of cross flow under different Reynolds numbers are illustrated, including the mean profiles, the Reynolds stress tensor, the vortex and temperature fields, the temperature gradients near the walls, and the coherent correlation of vortex motions. The results show that the velocity profiles in JICF can be characterized by three basic regions, which are mainly caused by the mergence of JICF with the main flow. The temperature gradient near the walls can also be categorized by four basic regions, which are caused mainly by the impulse of JICFs too. Coherent vortex motions are found in JICF for Re = 3000, which are proved by strong periodic correlation of flow variables over a fixed area.     

Extracting the low-energy constant ${L}_{0}^{r}$ at three flavors from pion-kaon scattering

Based on our analysis of the contributions from the connected and disconnected contraction diagrams to the pion-kaon scattering amplitude, we provide the first determination of the only free low-energy constant at ${ \mathcal O }({p}^{4})$, known as ${L}_{0}^{r}$, in SU (4∣1) Partially-Quenched Chiral Perturbation theory using the data from the Extended Twisted Mass collaboration, ${L}_{0}^{r}(\mu ={M}_{\rho })=0.77(20)(25)(7)(7)(2)\cdot {10}^{-3}$. The theory uncertainties originate from the unphysical scattering length, the physical low-energy constants, the higher-order chiral corrections, the (lattice) meson masses and the pion decay constant, respectively.     

MAX相Nb2SnC和Nb2SnN的力学和热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理,在广义梯度近似下研究了MAX相Nb₂SnC和Nb₂SnN的力学、晶格动力学、电子以及热力学性质.通过弹性常数和声子的计算,研究了Nb₂SnC和Nb₂SnN两种结构的力学稳定性和动力学稳定性;通过对Nb₂SnC和Nb₂SnN的力学性质计算,证明了它们均具有较高的体积模量和剪切性,并且说明了Nb₂SnC和Nb₂SnN是具有弹性各向异性的韧性材料.此外,通过计算电子能带结构和态密度,研究了Nb₂SnC和Nb₂SnN的电子性质和成键性质,结果表明,两个化合物均具有金属导电性和较强的共价键,而且Nb₂SnN比Nb₂SnC具有更强的金属导电性.最后利用声子色散曲线预测了热容、自由能、焓和熵等热力学性质,结果标明,计算出的熵、焓和自由能值变化符合热力学第三定律.     

晶格均匀体形变对闪锌矿结构CaC和 SrC半金属性和磁性的影响

采用基于第一性原理的全势能线性缀加平面波方法计算闪锌矿结构CaC和SrC的电子结构.计算结果表明,锌矿结构CaC和SrC是自旋向上电子为非金属性的半金属,其半金属隙分别为0.83 eV和0.81 eV.磁性的计算分析表明,CaC和SrC的晶胞总磁矩都为2.00μ_B,C的原子磁矩较强,Ca和Sr的原子磁矩较弱.使晶格均匀体形变△a/a₀限于±15%,在此范围内计算CaC和SrC的电子结构.计算研究表明,当闪锌矿结构CaC和SrC的晶格常数分别为0.490 nm—0.661 nm和0.539 nm—0.707 nm时,它们的半金属性不变,晶胞总磁矩仍然为2.00μ_B.     

改进型FCC晶格材料设计与吸能特性

基于金属微观晶体结构,设计了一种改进型面心立方(FCC)晶格材料。利用ABAQUS有限元软件,对体心立方(BCC)及FCC晶格材料进行了准静态与速度为10~100 m/s的动态加载数值模拟,定量分析了两种晶格材料的能量吸收性能,给出了动态加载下晶格材料压缩平台应力及塑性能量耗散的半经验公式。结果表明:在准静态压缩载荷下,相同相对密度的FCC晶格比BCC晶格具有更优异的能量吸收性能,当相对密度为10.5%~10.6%时,FCC晶格材料的归一化比吸能是BCC晶格材料的2.6倍。此外,与常见负泊松比材料及大部分桁架晶格材料相比,相同相对密度的FCC晶格材料具有更高的比刚度、能量吸收效率及压缩力效率。     

三维曲面腔顶盖驱动流的MRT-LBM研究

采用多松弛时间格子玻尔兹曼方法(MRT-LBM)的D3Q15模型分别对长方体腔、圆柱腔、半圆柱腔、旋转双曲面腔、旋转椭球面腔、半球腔以及两种组合腔体的三维顶盖驱动腔流进行数值模拟, 比较分析各腔体内流线分布、流速等值线分布和涡心的发展, 对于典型腔体模拟不同雷诺数下的流动情况。结果表明: 在同一雷诺数下, 曲面边界不仅能消除从边界产生的次涡, 还会导致腔内主涡的分离, 增大中心纵剖面纵向回流速度; “上长方体+下半圆柱”腔内流函数分布与边界贴合度最高。当雷诺数不断增大时, 半圆柱腔内主涡逐渐分离成两个同向涡, “上圆柱+下半球”腔内始终保持着圆柱腔与半球腔内的基本流动特征; 而长方体腔内主涡涡心保持在同一高度, 次涡逐渐增强, “上长方体+下半圆柱”腔内流动愈加规则, 主涡逐渐下沉, 流速等值线分布逐渐趋于中心小、四周大。     

Superconductivity in octagraphene

This article reviews the basic theoretical aspects of octagraphene, an one-atom-thick allotrope of carbon, with unusual two-dimensional(2 D) Fermi nesting, hoping to contribute to the new family of quantum materials. Octagraphene has an almost strongest sp²hybrid bond similar to graphene, and has the similar electronic band structure as iron-based superconductors, which makes it possible to realize high-temperature superconductivity. We have compared various possible mechanisms of superconductivity, including the unconventional s;superconductivity driven by spin fluctuation and conventional superconductivity based on electron–phonon coupling. Theoretical studies have shown that octagraphene has relatively high structural stability. Although many 2 D carbon materials with C;carbon ring and C;carbon ring structures have been reported, it is still challenging to realize the octagraphene with pure square-octagon structure experimentally.This material holds hope to realize new 2 D high-temperature superconductivity.