敬告读者——《光谱学与光谱分析》已全文上网

从2008年第7期开始在《光谱学与光谱分析》网站(www.gpxygpfx.com)“在线期刊”栏内发布《光谱学与光谱分析》期刊全文,读者可方便地免费下载摘要和PDF全文,欢迎浏览、检索本刊当期的全部内容;并陆续刊出自2004年以后出版的各期摘要和PDF全文内容。2009年起《光谱学与光谱分析》每期出版日期改为每月1日。     

含硫氨基酸与本征及缺陷石墨烯表面的相互作用

半胱氨酸及蛋氨酸是人体的两种含硫氨基酸,在生物活性中发挥着巨大的作用.本研究采用密度泛函理论方法对以上两种氨基酸在本征及缺陷石墨烯表面的吸附机理进行了详细研究.主要考虑了两种吸附体系:半胱氨酸及蛋氨酸平躺在两种石墨烯表面;两种氨基酸垂直地放置于两种石墨烯表面,且含硫的基团靠近表面.研究结果表明,半胱氨酸及蛋氨酸初始构型对它们之间的相互作用有一定的影响.两种氨基酸平躺时有较大的吸附能.此外,吸附能的结果显示两种氨基酸可以更好的与缺陷石墨烯表面紧密结合.同时,蛋氨酸与本征及缺陷石墨烯相互作用均大于半胱氨酸与本征及缺陷石墨烯相互作用.模拟结果有望为含硫氨基酸的石墨烯传感器提供有用的指导.     

振型归一化对梁结构柔度曲率损伤指标的影响

结构柔度矩阵需由质量矩阵归一化振型获得,而质量矩阵归一化振型难以直接测得,限制了柔度曲率类损伤指标的应用。为分析振型归一化方法对梁结构柔度曲率类损伤指标的影响,根据梁结构的刚度、弯矩和位移曲率的关系,建立了均布荷载作用下结构损伤前后位移曲率与损伤程度的理论表达式,实现定量分析均匀荷载面曲率结构损伤程度。提出P-范数振型归一化方法,通过均匀荷载面曲率指标推导了振型质量矩阵归一化系数差x_α与损伤程度的关系。以三跨连续梁算例对理论进行了验证,结果表明,损伤程度定量指标效果良好,不同P-范数振型归一化方法下,损伤程度的偏差可由2x_α估算;2-范数振型归一化方法的损伤识别结果与质量矩阵振型归一化结果最接近,故当无法获得质量矩阵归一化振型时,可采用2-范数归一化振型代替。     

Mass and isotopic concentrations of water-insoluble refractory carbon in total suspended particulates at Mt.Waliguan Observatory(China)

Mass concentration and isotopic values δ¹³C and ¹⁴C are presented for the water-insoluble refractory carbon（WIRC） component of total suspended particulates（TSP）,collected weekly during 2003,as well as from October 2005 to May 2006 at the WMO-GAW Mt.Waliguan（WLG） site.The overall average WIRC mass concentration was（1183±120）ng/m³（n = 79）,while seasonal averages were 2081 ±1707（spring）,454±205（summer）,650±411（autumn）,and 1019±703（winter） ng/m3.Seasonal variations in WIRC mass concentrations were consistent with black carbon measurements from an aethalometer,although WIRC concentrations were typically higher,especially in winter and spring.The δ¹³C PDB value（-25.3 ± 0.8）%.determined for WIRC suggests that its sources are C₃ biomass or fossil fuel combustion.No seasonal change in δ¹³C PDB was evident.The average percent Modern Carbon（pMC） for ¹⁴C in WIRC for winter and spring was（67.2 ± 7.7）%（n = 29）.Lower pMC values were associated with air masses transported from the area east of WLG,while higher pMC values were associated with air masses from the Tibetan Plateau,southwest of WLG.Elevated pMC values with abnormally high mass concentrations of TSP and WIRC were measured during a dust storm event.     

Isolation and Crystal Structure of Ent-kaurane Diterpenes from Rubus corchorifolius L. f.

In this study, ent-Kaurane-3β,16β,17-triol(1) and ent-kaurane-2α,16β,17-triol(2), were isolated from the leaves of Rubus corchorifolius L. f. Their structures were elucidated based on extensive spectroscopic analysis. NMR experiments identified the two compounds and X-ray crystallographic analysis confirmed their crystal structures. The crystal of 1 belongs to monoclinic with space group P21 and a = 10.7641(3), b = 7.2789(3), c = 11.7862(4) , β = 95.275(3)°, V = 919.55(6) 3, Z = 2, C20H34O4, Mr = 322.49 g/mol, Dc = 1.230 g/m3, F(000) = 376, λ = 1.54178 , μ = 0.661 mm-1, R = 0.0319, and wR = 0.0811 for 10889 observed reflections(Ⅰ 2σ(Ⅰ)). The crystal of 2 is classified as orthorhombic with space group P212121 and a = 10.7641(3), b = 12.72224(19), c = 21.3929(3) , V = 1748.94(4) 3, Z = 4, C20H34O4, Mr = 322.47, Dc = 1.225 Mg/m3 F(000) = 712, λ = 1.54184 , μ = 0.625 mm-1, R = 0.0303 and w R = 0.0759 for 10470 observed reflections(Ⅰ 2σ(Ⅰ)). Meanwhile, the compound revealed low inhibitory activities toward Hep G2, MCF-7, and SCG-7901 cells.     

Stereoselective interactions of chiral dipeptides on amylose based chiral stationary phases

Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-(3,5-dimethylphenylcarbamate) chiral stationary phase(CSP) is the best and most-widely-used CSP in chiral separations, but experimental data of enantiomeric separation of dipeptides on this CSP is lacking. Simulation studies were conducted to determine the order of elution and the chiral recognition mechanism of didpetides on this CSP. Results indicated that the docking energy of SR-enantiomers were higher than SS-antipodes. The range of docking energies for SR-enantiomers was -7.44 to -5.92 kcal/mol with CSP, but -7.15 to -5.87 kcal/mol for SS-stereoisomers. Therefore it is predicted that SS-enantiomer will elute first, followed by SR-antipode. Furthermore, hydrogen bondings, van der Waal’s interactions and electrostatic interactions were observed among SR- and SSenantiomers and chiral grooves of CSP. The number of hydrogen bonds was one in each enantiomer binding except S-Ala-R-Tyr, which contained two hydrogen bonds. No hydrogen bond was found in S-Ala-R-Trp, S-Leu-S-Trp, and S-Leu-S-Tyr dipeptides bindings. The chiral recognition mechanisms dictate different strengths of stereoselective bindings of the enantiomers on CSP.     

计算富勒烯结构的新方法:曲率定理*

介绍了利用曲率定理计算富勒烯结构的方法,证明了富勒烯结构中五元环数恒为12,与传统的欧拉定理法进行了对比,凸显了曲率定理法在研究多面体结构时直观形象的特点,强调了数学方法对解决化学问题和认识化学模型的重要性。     

磁性非对称双链长表面活性剂囊泡凝胶

合成了一系列含磁性反离子的非对称双疏水链长的阳离子表面活性剂,其中三氯一溴铁合十六烷基戊基二甲基铵(C_(16)C_5DMA~+[FeCl_3Br]-~)与偶氮羧酸钠盐(AzoNa_4)在酸性条件水溶液中形成磁性囊泡凝胶。运用cryo-透射电镜(TEM)、冷冻蚀刻TEM(FF-TEM)、流变仪、傅里叶变换红外光谱(FT-IR)和超导量子干涉(SQUID)等表征技术对囊泡凝胶进行了结构和性质研究,结果发现:凝胶含有曲率多变的融合性的双层囊泡,这些双分子层结构模构了自然界中各种物象的结构轮廓,展现了不可预测的多变曲率和良好柔性。聚集体双分子层膜内由长短不对称烷基链采取交错相扣的双分子层排列模式,这种构建模式结构稳定,短烷基链可游离出囊泡双分子层并伸向外部水相介质。两个相邻囊泡间的短链在疏水相互作用下形成非共价的囊泡"补丁",疏水的囊泡"补丁"克服相邻囊泡之间的斥力而融合。磁性反离子[FeCl_3Br]~-不仅赋予囊泡磁性,且在囊泡的形成过程中调控烷基链的组装。这种多形态融合性囊泡为揭示膜曲率的调节机制和构建人工细胞提供实验数据和理论参考。     

具有蛋白酶抑制剂治疗的HIV病毒的传染病模型分析

建立了T细胞以胸腺和自身有丝分裂进行增殖且具有蛋白酶抑制剂治疗的HIV传染病模型.通过分析该传染病模型,得到蛋白酶抑制剂失效的临界阈值σ和平衡点存在的条件,证明了在不同参数范围内的稳定性.通过对模型的理论分析和数值模拟,发现当σσ,无病平衡点是全局渐近稳定的,即疾病消失.当σσ,正平衡点是全局渐近稳定的,即HIV病毒流行.且得到σ的值越低,基本再生数R_0的值也越低,即当蛋白酶抑制剂的有效率越高,使得艾滋病患者的免疫功能提高.降低被感染T细胞的死亡率,也使病毒的输入率降低,从而更有利的控制病毒的传播.     

一类分数阶椭圆系统解的先验估计及渐近特性（英文）

在本文中,首先对有界光滑区域上的一类分数阶椭圆系统的解做了一致先验界估计.其次,研究了在R³上预定积分下,解的渐近特性.