RDX分子内振动能量重分配的动力学研究

基于从头算分子动力学(Born-oppenheimer molecular dynamics, BOMD)模拟, 构建了环硝胺六氢-1,3,5-三硝基-1,3,5-三嗪(RDX)单分子不同振动模式之间的耦合矩阵, 并计算了在不同加载能量下从低频振动模式到高频振动模式的最优能量传输路径. 结果表明, RDX单分子中—NNO₂基团更有利于能量局域化, 振动模式v₃和v₄在从低频振动模式到高频振动模式的能量传输过程中扮演着重要角色. 通过对v₃和v₄两个振动模式的进一步分析发现, 加载能量的不同会导致RDX单分子能量传输路径的不同. 当加载能量较低时, RDX单分子倾向于从低频振动模式到中频振动模式再到高频振动模式的能量传输路径; 当加载能量较高时, 能量更倾向于从低频振动模式直接传输到高频振动模式上. 揭示了RDX分子内振动耦合能量转移的微观机制, 为进一步探索RDX将“机械能”转化为“化学能”的微观过程提供了理论基础.     

Amorphous Carbon Film with Self-modified Carbon Nanoparticles Synthesized by Low Temperature Carbonization of Phenolic Resin for Simultaneous Sensing of Dopamine and Uric Acid

A self-modified film electrode consisting of homogeneous snowflake-shaped nanoparticles on the amorphous carbon substrate (HNAC) was prepared by low temperature carbonization of phenolic resin. Such a unique structure was beneficial to enhance the electroanalysis signal responds. Simultaneous detection of DA and UA was performed on the HNAC using differential pulse voltammetry (DPV) at pH 8 phosphate buffer. The well-defined oxidation peak potential separation reached 260 mV between DA and UA. Meanwhile, the detection limit of HNAC were 0.401 μM (DA) and 2.800 μM (UA).     

Recent Advances in Synergistic Antitumor Effects Exploited from the Inhibition of Ataxia Telangiectasia and RAD3-Related Protein Kinase (ATR)

As one of the key phosphatidylinositol 3-kinase-related kinases (PIKKs) family members, ataxia telangiectasia and RAD3-related protein kinase (ATR) is crucial in maintaining mammalian cell genomic integrity in DNA damage response (DDR) and repair pathways. Dysregulation of ATR has been found across different cancer types. In recent years, the inhibition of ATR has been proven to be effective in cancer therapy in preclinical and clinical studies. Importantly, tumor-specific alterations such as ATM loss and Cyclin E1 (CCNE1) amplification are more sensitive to ATR inhibition and are being exploited in synthetic lethality (SL) strategy. Besides SL, synergistic anticancer effects involving ATRi have been reported in an increasing number in recent years. This review focuses on the recent advances in different forms of synergistic antitumor effects, summarizes the pharmacological benefits and ongoing clinical trials behind the biological mechanism, and provides perspectives for future challenges and opportunities. The hope is to draw awareness to the community that targeting ATR should have great potential in developing effective anticancer medicines.     

导体表面电荷不均匀分布的数值计算

用积分法分析了被屏蔽导体表面的电荷分布,提出了一种具有特殊场域的求解电场 方法,为了求解在奇异点的积分,提出了一系列解析公式,可以避免复杂的数学处理,还分析了一个具体实例的临近效应,讨论了积分法的计算精度 。     

聚合物试剂的研究——Ⅱ.应用聚合物试剂合成桃柱螟性信息素——反-10-十六碳烯-1-醛

以二甲亚砜钠盐和四氢呋喃作为碱和溶剂,应用聚合物 Wittig 试剂合成顺-10-十六碳烯-1-醇5,产率31%,选择性可达90%。5经异构化得反式-10-十六碳烯-1-醇6,6的异构体比例达到生物活性要求。6氧化后得到桃柱螟性信息素——反-10-十六碳烯-1-醛7。产物结构均经 IR、NMR、MS 和元素分析等得到证实。     

Differential polynomials sharing one value

In this paper, we investigate uniqueness problems of differential polynomials of meromorphic functions. Let a, b be non-zero constants and let n, k be positive integers satisfying n ≥ 3k+12. If fⁿ + af^(k) and gⁿ + ag^(k) share b CM and the b-points of fⁿ + af^(k) are not the zeros of f and g, then f and g are either equal or closely related.     

各向异性复合材料尖劈和接头的奇性应力指数研究

提出了一个新的、基于位移的、求解三维尖劈端部奇性应力指数问题的非协调元特征分析法。该方法假定尖劈端部邻域内的位移场没有采用奇异变换技术，导出虚功方程的出发点不同于过去原有求解裂纹尖端近似场的有限元特征分析法，在有限元离散时采用的单元形式为非协调元。文中运用该方法给出了若干求解各向异性复合材料尖劈／接头端部奇性应力指数的算例。所有的计算结果表明，本文方法能够求解复杂尖劈／接头的全部奇性应力指数，使用的单元少而且精度高。     

类时曲线上矢量场的时空转动

详细讨论了弯曲时空中类时曲线上矢量场的转动，以弥补有关专著的不足。     

一种双段多层长周期光纤光栅光谱特性研究

长周期光纤光栅(LPFG)传感器具有非常广泛的应用价值,而有效解决物理量交叉敏感问题是其实用化的关键。基于LPFG对包层外介质折射率和厚度的敏感性,提出一种双段多层折射率横向分布结构的新型LPFG传感器的设计,并利用耦合模理论和传输矩阵方法分析了镀膜材料折射率、膜层厚度和镀层长度对新型LPFG传感器光谱特性的影响。软件仿真结果证明,这种LPFG由于结构设计上的特殊性,将使LPFG的谐振峰发生分裂,即一个透射峰分裂为两个。由于两个分裂峰对应力和温度的灵敏度不同,利用该结构的LPFG作为传感器,可以实现温度、应力等物理量的同步测量,从而解决LPFG传感器的交叉敏感问题。     

双金属合金团簇M12Ni(M=Pt,Sn,Cu)催化甲烷干法重整反应的理论研究

利用密度泛函理论(DFT)研究了M₁₂Ni(M=Pt, Sn, Cu) 3种双金属合金团簇的电子活性和结构稳定性, 并探讨了甲烷干法重整反应(DRM)在M₁₂Ni双金属团簇表面的反应能量变化情况. 经比较发现甲烷脱氢和二氧化碳活化过程在Pt₁₂Ni团簇表面进行需克服的活化能垒最低, 反应最易进行. Sn₁₂Ni团簇上生成碳需要较高的活化能, 说明Sn₁₂Ni团簇能够有效抑制焦碳的生成, 一定程度上克服了碳沉积导致的催化剂失活现象, 并且Sn₁₂Ni团簇在C ^*和CH ^*氧化过程中表现出最佳的催化活性. Cu₁₂Ni团簇仅在甲烷脱氢过程中表现出较为优异的催化活性.