甘氨酸和丙氨酸二肽、三肽中N-H…O=C分子内氢键键能的理论研究

提出一种计算多肽中N-H…O=C分子内氢键键能的新方法.并将新方法应用于计算甘氨酸和丙氨酸二肽、三肽中N-H…O=C分子内氢键键能.利用密度泛函理论B3LYP/6-31G(d)方法优化几何构型和计算频率.对全部结构计算MP2/6-311 G(3df,2p)水平上的单点能量.结果表明:在甘氨酸二肽中氢键键能为-6.38 kcal/mol,在丙氨酸二肽中氢键键能为-7.09-、6.25 kcal/mol;在甘氨酸三肽中氢键键能为-5.62 kcal/mol,在丙氨酸三肽中氢键键能为-5.37,-5.74 kcal/mol.     

烃类化合物碳氢键解离焓的密度泛函理论研究

通过比较10种密度泛函方法对烃类化合物碳氢键解离焓的计算精度, 发现新型密度泛函BMK方法具有最高的计算精度. 利用该方法计算了包含饱和链烃,、不饱和链烃、脂环烃和芳香烃在内的172个烃类化合物的碳氢键解离焓,计算均方根误差仅为7.95 kJ•mol^－1, 线性拟合常数为0.985. 通过自然键轨道法分析发现, 烃类物质的碳氢键解离焓与母体的碳氢键杂化轨道成分p%, 自由基奇电子轨道杂化成分p%及自由基的自旋密度三个参数之间存在较好的定量关系. 此外, 饱和链烷烃及不饱和链烃的碳氢键解离焓与碳氢键键长之间也存在较好的线性关系.     

系数密集间断边值问题并行计算分析

研究系数密集间断的边值问题，采用降维方法，使得在数值计算上可实现并行计算，并且收敛性的证明变得很简洁．     

四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

一种跨中带直线段的水平圆弧梁内力计算

介绍一种特殊对称的跨中带直线段的圆弧梁,在4种常用荷载作用下的内力计算方法,导出了一套内力计算公式,可供设计时直接查用.     

多孔介质中相互作用的Brinkman方程组与Darcy方程组解的收敛性

研究了在R^{\mathrm{3}}有界区域内多孔介质中相互作用的Brinkman流体方程组与Darcy流体方程组解的收敛性。假设在{\mathrm{\Omega }}_{\mathrm{1}}中,流体速度较慢满足Brinkman方程组,而在{\mathrm{\Omega }}_{\mathrm{2}}中,饱和流体满足Darcy方程组,借助温度T的最大值以及其他界,构造了能量表达式,得到了满足该能量表达式的微分不等式和Brinkman-Darcy流体方程组的解对边界系数的收敛性结果。     

Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

协变密度泛函理论中的张量力效应

张量力是核子-核子相互作用的重要成分,被认为是理解奇特原子核中壳结构演化规律的关键要素。然而,目前对于核介质中的张量力及其效应的定量认识,仍存在很多亟待解决的关键问题。着重梳理了在原子核密度泛函理论框架下,研究有效相互作用中的张量力成分以及相应的张量力效应的相关工作,重点包括:基于相对论Hartree-Fock理论,以同位素链中的质子幻数壳演化为例,定量提取与分析其中的张量力效应;以及基于第一性原理的相对论Brueckner-Hartree-Fock理论,以中子滴单粒子能谱中的自旋-轨道劈裂演化为例,提出与张量力效应相关联的"准实验数据"。最后,展望原子核密度泛函理论今后可能的发展策略。Tensor force is one of the most important components of the nucleon-nucleon interaction. It plays a critical role in understanding the shell evolution in exotic nuclei. However, there are still several puzzles concerning the tensor force and its effects in the nuclear medium. In this paper, we mainly focus on the studies of tensor force in the effective interactions and its effects in finite nuclear systems within the scheme of nuclear density functional theory. In particular, we highlight the recent developments, including the quantitative analysis of tensor effects in the relativistic Hartree-Fock theory by taking the evolution of proton magic shells in the isotopic chains as an example, and the "meta-data" of tensor effects provided by the ab initio relativistic Brueckner-Hartree-Fock theory by taking the evolution of spin-orbit splitting in the single-particle spectra of neutron drops as an example. Perspectives are focused on the possible strategies for the future developments of nuclear density functional theory.     

Recent advances of ultrasonic testing of cement based materials at early ages

To summarize some of the most important findings in the field of ultrasonic (US) testing of early age hydration and formation of structure of different cement based materials (CBMs), a review of literature with focus on US P-wave transmission and S-wave reflection methods is presented in this paper. The review shows a great ability of both US techniques to observe setting phenomena and to determine different milestones during the early age formation of CBM’s microstructure. Clear physical basis, high accuracy, and non-destructive nature of the method indicate that US methods could become standardized in the near future.     

强壮前沟藻的后向散射特性研究

基于2012年7月藻类培养实验期间的实测生物-光学数据,分析了强壮前沟藻的后向散射特性及其影响因素。结果表明,强壮前沟藻的后向散射系数值具有光谱变化性,并随叶绿素浓度的升高而增大,两者之间呈很好的幂函数关系,相关系数R2最小值可达0.96;此外,由于色素的吸收作用,使得其光谱形状会随叶绿素的变化而变化;同时获得的后向散射比率620 nm处的变化范围在0.006 4～0.011 6之间;总体上,各波段颗粒物后向散射比率也呈现随叶绿素浓度增加而增大的趋势,但在高叶绿素浓度下,这种变化规律并不明显,并且就其光谱形状而言,无论叶绿素浓度高低,其光谱形状始终保持一致;颗粒密度是影响后向散射比率的主要因素之一,两者之间呈幂函数关系,相关系数r在620 nm处高达0.98。