Interaction and protection mechanism between Li@C(60) and nucleic acid bases (NABs): performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60

To discuss the protection mechanism of DNA from radiation as well as assess the performance of PM6-DH2 on noncovalent interactions, the interaction of four nucleic acid bases (NABs) such as adenine (A), cytosine (C), guanine (G), and thymine (T), with Li@C(60) was extensively investigated with the-state-of-art theoretical methods describing noncovalent systems, like M06-2x, PBE-D, and PM6-DH2 methods. In the gas phase, the binding strength of NABs to Li@C(60) from M06-2x decreases in the sequence, G>C>A>T. As dispersion was explicitly included, PBE-D relatively enhances the binding of A and T and corrects the sequence to, G>A>C～T. PM6-DH2 predicted similar binding energies to those from PBE-D within 0.5 kcal/mol and the same binding sequence, suggesting that the PM6-DH2 method is promising for nano-scale systems. In the aqueous solution, binding of NABs-Li@C(60) is considerably decreased, and the M06-2X and PM6-D methods yield a different sequence from the gas phase, G>A>T>C. The encapsulation of Li atom results in a lower IP for Li@C(60) than those of NABs, and the dominant localization of single-occupied molecular orbital on Li@C(60) moiety of the complexes NABs-Li@C(60) further indicates that an electron would be ejected from Li@C(60) upon radiation and Li@C(60) is therefore able to protect DNA bases from radiation. In addition, it was revealed that Li prefers coordination with the hexagonal ring at Li@C(60) , which clarifies the existing controversy in this respect. Finally, Yang's reduced density gradient approach clearly shows that the weak and strong noncovalent interaction regions in the complexes, NABs-Li@C(60) and (NABs-Li@C(60) )(+).     

The Refined Analysis on the Convergence Behavior of Harmonic Map Sequence from Cylinders

In this paper, we are concerned with the convergence behavior of a sequence of harmonic maps from long cylinders with uniformly bounded energy. If the bubbling phenomenon does not occur, we give the length formula of the limit map (i.e., geodesic in the target manifold). Furthermore, we provide a geometric explanation of the energy identity for a sequence of harmonic maps from degenerating Riemann surfaces with uniformly bounded energy, proved by M. Zhu.     

碎裂结构边坡变形机理及治理对策研究

碎裂结构边坡稳定性受多组相交结构面控制,且受降雨、地震等多因素影响强烈,具有一定的特殊性。本文以某花岗岩碎裂结构边坡为例,在边坡的地质条件和岩体结构研究的基础上,结合施工及监测反馈信息,深入分析了边坡变形破坏模式,并根据稳定性计算结果,提出锚索、钢筋桩与排水相结合的支护方案。研究结果表明：坡体内部陡倾卸荷裂缝发育形成后缘切割面,中下部滑面追踪陡缓两组结构面发展;支护措施实施后,边坡经历“5•12”地震及雨季,多点位移计监测结果表明,地震和降雨对边坡稳定性影响较大,支护措施较好地控制了边坡变形。     

高陡岩质边坡稳定性三维离散元分析

某高陡岩质边坡地质条件复杂、软弱结构面发育、开挖高度大、坡度陡、临空面多,为边坡变形提供了有利的空间,边坡多处出现失稳破坏迹象。通过对边坡工程地质条件调查,岩体结构特征和边坡开挖等影响因素的分析,认为边坡变形主要发生在强风化强卸荷岩体内,受软弱结构面的控制比较明显,表现为结构面组合控制的块体变形失稳破坏模式。采用3DEC数值模拟软件,模拟了边坡开挖后坡体变形特征,数值模拟结果表明,边坡浅表层块体以及控制性块体稳定性差,可能导致边坡产生整体失稳。     

高陡岩质料场边坡稳定性与支护设计研究

水电站料场高边坡具有高度大、坡度陡、卸荷速度快等特点,因多按临时边坡进行设计,故施工期变形破坏事例频发。基于这一现状,依托瀑布沟水电站两岩质料场边坡,通过两年多跟踪施工过程的支护设计工作,总结出一套操作性强的料场高边坡稳定性及支护设计方法。针对料场边坡存在的受软弱结构面控制的边坡整体稳定性、浅表层块体稳定性、碎裂岩体稳定性三种工程地质问题,在跟踪施工过程开展岩体结构调查的基础上,按照先整体后局部的稳定性评价思路,开展高边坡稳定性评价。施工期动态支护设计按照“保证整体稳定,控制局部变形,顾全潜在失稳区域”的理念,通过定性评价确定不稳定区域并优先设计提交施工;针对施工中最易出现的块体变形和碎裂岩体变形,建立了合理的支护设计原则和严格的施工规定;对稳定性差、施工风险高、支护造价大的潜在不稳定区域,应及时地调整开挖方案,减少工程造价。实践表明,这套方法保证了料场高边坡的快速施工安全,减少了工程投资。     

消色差的1/4波长延迟器的几何光学设计

在许多光谱学测量和实验研究中,常需要一个消色差1/4波长延迟器来满足各种实验测量条件.这可以通过一个在工作波长范围内折射率变化较小的菱型棱镜来实现.为了使用方便,在光学系统中可设计一个具有三个全内反射面的V型棱镜,其总的相位延迟达90°,同时可避免光路偏差.在实际应用中,需对棱镜的尺寸和通光孔径进行优化设计,以达到最佳效果.在本文中,我们给出了具有这种结构的几何设计例子,还结合不同参量成功地设计研制了一个消色差的1/4波长延迟器,并应用于磁光材料的克尔效应测量中.文中给出了详细计算和误差修正,所给出的计算公式可用于其他尺寸的消色差1/4波长器的设计和研制.     

Theoretical sstudy on the Co2+OH2+/Co3+OH2+ electron transfer reactivity

This paper presents a contact distance dependence analysis scheme and an abinitio calculation application for the electron transfer (ET) reactivity of Co²⁺OH₂/Co³⁺OH² reacting pair. The applicability of these schemes and the corresponding models has been discussed. The contact distance (R _CoCo) dependence of the relevant quantities has been analyzed. The results indicate that the activation energy from the accurate PES method agrees well with that from the anharmonic potential method, and they are obviously better than that from the harmonic potential method. The pair distribution function varies from 10^?2 to 10^?5 along withR _CoCo changing from 1.20 to 0.35 nm. The coupling matrix element exponentially decays along with the increase ofR _CoCo, and the effective electronic coupling requiresR _CoCo smaller than 0.75 nm. In the range from 0.50 to 0.75 nm forR _CoCo, the corresponding electronic transmission coefficient falls within 1.0—10^?6. The local ET rate also exponentially decays along with the increase ofR _CoCo due to the electronic factor. Since the contribution from the pair distribution function to the total ET rate is an inverse measure of that from the electronic factor, the variation of the spherically averaged local ET rate along withR _CoCo exhibits a parabola with a maximum at 0.50 nm ofR _CoCo. This maximum is close to the overall observed ET rate value. For this mono-hydrated transition metal ionic system, the ET rate generally is about 10⁶ L·mol^?1·s^?1 in gaseous process. Further, since it is impossible to experimentally determine the structures and their PESs of these hydrated systems, especially for the unstable intermediate species,ab initio calculations can play an effective auxiliary role in discussing the ET reactivities of these kinds of reacting systems.     

Acoustic Field Excited by Single Force with Arbitrary Direction in Semi-Infinite Elastic Space

Acoustical Physics - In this paper, the acoustic field excited by a single force with arbitrary direction in a semi-infinite elastic space is studied and its mathematical expressions are obtained....     

Development of an LC–MS/MS method for quantifying two main metabolites of abivertinib in human plasma

Abivertinib represents a highly selective irreversible epidermal growth factor receptor tyrosine kinase inhibitor. Two major metabolites of abivertinib, M7 and MII-6, were detected in human plasma, which are recommended to be monitored for safety reasons in clinical trial. A high-throughput quantification method utilizing liquid chromatography–tandem mass spectrometry was designed and verified to quantify abivertinib's primary metabolites in human plasma. Solid-phase extraction was used to process the plasma, and then the analytes underwent a gradient elution separation in an Aquity UPLC BEH C₁₈ column (1.7 μm, 2.1 × 50 mm) with mobile phase A (10 mm ammonium acetate containing 0.1% formic acid) and mobile phase B (methanol–acetonitrile, 2:8, v/v, with 0.1% formic acid). Ion transitions of M7 (m/z 490.2 → 405.1) and MII-6 (m/z 476.2 → 391.1) were monitored under multiple reaction monitoring mode and electrospray ionization in positive ion mode. This simultaneous determination method was found to have acceptable precision, accuracy and linearity in the 0.5–500 ng/mL range for M7 and the 0.5–500 ng/mL range for MII-6, accompanied by a mild matrix effect but high recovery. Further stability assessments indicated that both analytes remained stable throughout the entire experimental process from harvesting whole blood to plasma extraction and analysis.