Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab Initio Molecular Dynamics Simulations

Raman and Raman Optical Activity (ROA) spectra of N-acetyl-L-cysteine (NALC), a flexible chiral molecule, were measured in water and in methanol to evaluate the solvent effects. Two different solvation approaches, that is, the DFT based “clusters-in-a-liquid” solvent model and the ab initio molecular dynamics (AIMD) simulations, were applied to simulate the Raman and ROA spectra. Systematic conformational searches were carried out using a recently developed conformational searching tool, CREST, with the inclusion of polarizable continuum model of water and of methanol. The CREST candidates of NALC and the NALC-solvent complexes were re-optimized and their Raman and ROA simulations were done at the B3LYP−D3BJ/def2-TZVP and the B3LYP-aug-cc-pVDZ//cc-pVTZ levels. Also, AIMD simulations, which includes some anharmonic effects and all intermolecular interactions in solution, were performed. By empirically weighting the computed Raman and ROA spectra of each conformer, good agreements with the experimental data were achieved with both approaches, while AIMD offered some improvements in the carbonyl and in the low wavenumber regions over the static DFT approach. The pros and cons of these two different approaches for accounting the solvent effects on Raman and ROA of this flexible chiral system will also be discussed.     

飞秒激光辐照Tm:YAG晶体的紫外发光研究(英文)

本文报道了室温下飞秒激光辐照Tm∶YAG晶体的紫外光上转换荧光。Tm3+荧光的强度与泵浦光的功率之间的依赖关系揭示了晶体的上转换过程由三光子吸收过程所主导。研究表明上能级粒子的增加来自于Tm3+吸收一个泵浦光子跃迁到3H4能级后再吸收两个泵浦光子,然后离子跃迁至下能级产生上转换荧光。     

农作物冠层光谱信息的施肥管理分区研究

随着地面遥感技术的不断发展,越来越多的农作物冠层光谱检测传感器被应用到了农业生产,其中应用较为广泛的就是Greenseeker植物光谱检测仪,利用Greenseeker植物光谱检测仪可以获取农作物冠层光谱信息归一化植被指数(NDVI)数据,从而能够进行农作物的施肥管理分区的划分,依据划分好的施肥管理分区可以实现有针对性的变量施肥。模糊c-均值(FCM)算法是划分农作物施肥管理分区常用的算法,但是模糊c-均值算法具有一定的局限性,就是在计算过程中随着NDVI数据量的增加会不断进行数据的迭代计算,从而会影响施肥管理分区划分的速度。在模糊c-均值算法的基础上提出一种基于模型的模糊c-均值(MFCM)算法,基于模型的模糊c-均值算法在划分农作物施肥管理分区过程中不必在每获取一组数据时就对全部数据进行迭代计算,可有效提高划分施肥管理分区的速度。通过搭建的农作物冠层光谱信息采集平台获取大豆和玉米的NDVI数据,利用基于模型的模糊c-均值算法划分大豆和玉米的施肥管理分区,使用分区评价指标轮廓系数(SC)和调整兰德指数(ARI)评价划分施肥管理分区的效果。结果表明,随着获取的NDVI数据量的不断增加,...     

基于MODIS数据的2001-2018年黑龙江省林火时空分布

[目的]黑龙江省是中国重要的林业省份之一,也是受林火危害最严重的地区之一.通过遥感数据获取森林火点信息,充分了解近年来黑龙江省林火发生的时空分布格局,探索林火发生规律.[方法]根据黑龙江省2001—2018年MODIS(分辨率成像光谱仪)遥感图像的MCD64A1火烧迹地产品数据集,提取林火火点信息,结合历史火灾记录资料...     

丙烯腈-衣康酸基纳米纤维纱线的热稳定及碳化研究

碳纳米纤维主要以聚丙烯腈(PAN)作为前驱体,通过纺丝、热稳定、碳化等后处理工艺制备而得.但是,PAN基纳米纤维取向度低、致密性差,热稳定后环化度低,碳化后导电性差等缺点阻碍其在高性能碳纳米纤维领域的发展.因此,在PAN分子链中引入衣康酸(IA),通过溶液聚合法合成了P(AN-co-IA)共聚物并通过静电纺丝法制备了P...     

Low-temperature Heat Capacities and Thermodynamic Properties of Hydrated Sodium Cupric Arsenate [ NaCuAsO4·1.5H2O(s)]

Low-temperature heat capacities of the solid compound NaCuAsO4 · 1.5H2O(s) were measured using a precision automated adiabatic calorimeter over a temperature range of T = 78 K to T = 390 K. A dehydration process occurred in the temperature range of T = 368-374 K. The peak temperature of the dehydration was observed to be TD = (371.828±0.146) K by means of the heat-capacity measurement. The molar enthalpy and entropy of the dehyperimental values of heat capacities for the solid(Ⅰ) and the solid-liquid mixture(Ⅱ) were respectively fitted to two polynomial equations by the least square method. The smoothed values of the molar heat capacities and the fundamental thermodynamic functions of the sample relative to the standard reference temperature 298.15 K were tabulated at an interval of 5 K.     

一类两体三参量态的量子纠缠特性

讨论了一类三参量量子态的纠缠特性.计算了2(×)n量子系统该类态的concurrence,讨论了其形成纠缠度的下限.并计算了m(×)n量子系统(2≤m≤n)该类态的负值度,得到了解析表达式.研究表明参量θ=π/4时,该类量子态的纠缠达到最大值,并归结为已有文献研究的一类二参量量子态.对于2(×)n量子系统三参量量子态,其concurrence等于负值度,所有的PPT态都是可分离的,所有的NPT态都是纠缠的.对于高维情形,三参量态就没有类似的结论.     

中国铝业布局现状及影响因素分析

分析了2001-2008年中国铝产业空间布局的离散程度,并提炼出影响布局的三个主要影响因素即矿产资源禀赋、地理区位和市场需求,建立影响布局的模型,分析各个因素的显著程度,从而阐明中国电解铝产业在布局上的依赖因素和产业的变化情况。     

基于主成分的改进雷达图及其在综合评价中的应用

本文从可视化角度出发,在总结传统可视化方法因优点与不足的基础上,将主成分分析、因子分析与雷达图结合,改进了传统的可视化方法。并将新的可视化方法引入到综合评价中,提出了一种基于雷达图面积的综合评价模型,实例验证该种方法切实有效。     

论职业学校学生就业能力和创业能力培养

培养职业学校的合格就业人才和创业人才,就是要把职业学校的学生培养成有科学思维、有开拓精神、有创造性头脑、有丰富基础和专业知识、有敬业思想、有坚强意志和百折不挠精神的人才。只有具备这些条件,才能适应未来社会的需求和挑战。