Comment on “Extending Hirshfeld‐I to bulk and periodic materials”

In recent years, several methods have been developed that partition the electron density among atoms using spherically symmetric atomic weights. D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (J. Comput. Chem. 2012, doi: 10.1002/jcc.23088) recently reported a periodic implementation of the Hirshfeld‐I method that uses a combination of Becke‐style and uniform integration grids and modified atomic reference densities to compute net atomic charges in periodic materials. Herein, this method is discussed in the context of earlier periodic implementations of the Hirshfeld‐I method, the Iterated Stockholder Atoms method, and the density derived electrostatic and chemical method.     

Properties of Rice-Based Beverages Fermented with Lactic Acid Bacteria and Propionibacterium

In recent times, consumers have shown increasing interest in plant substitutes for fermented dairy products. This study aimed to investigate the properties of yogurt-type rice-based beverages fermented with lactic acid bacteria and Propionibacterium. The changes in pH, viable population of bacteria, physical properties, and carbohydrate content of these beverages were tested. Fermentation using only Propionibacterium was insufficient to obtain a product with an acidity level similar to that of milk-based yogurt (pH < 4.5). After fermentation, the tested beverages had a high number of Lactobacillus sp. (7.42–8.23 log10 CFU/mL), Streptococcus thermophilus (8.01–8.65 log10 CFU/mL), and Bifidobacterium animalis subsp. lactis (8.28–8.50 log10 CFU/mL). The hardness (2.90–10.40 N) and adhesiveness (13.79–42.16 mJ) of the samples after 14 days of storage at 6 °C varied depending on the starter culture used. The syneresis of all samples ranged between 29% and 31%, which was lower or close to that of milk-based yogurts. The content of individual sugars in the samples also varied depending on the starter culture used for fermentation. The results suggest that the combination of lactic and propionic fermentation helps in the production of rice-based yogurt-type milk substitutes.     

三硝基苯-对位取代苯酚负离子荷移复合物从头算研究

运用G94W量子化学程序,在HF/3-21G基组水平上对三硝基苯-对位取代苯酚(取代基:CH~3O-,CH~3-,Cl-)负离子的电荷转移复合物进行从头计算。把电荷转移复合物看成一个超分子,研究该系列复合物的稳定性、电荷转移及几何构型等规律。计算结果表明,苯酚负离子供电中心O沿一倾角指向三硝基苯中的任意相邻两个硝基之间的C位置上,复合物的稳定性按对位取代苯酚取代基CH~3O-,CH~3-,Cl-的次序减小,与实验规律相一致。计算结果还表明,形成该系列复合物具有明显的电荷转移,其稳定性与电荷转移量有关等。     

具扩散的年龄结构脉冲随机时滞种群方程的均方稳定性(英文)

本文考虑一类具扩散的年龄结构脉冲随机时滞种群方程.主要目的是研究具扩散的年龄结构脉冲随机时滞种群平凡解的均方稳定性,给定两个使平凡解均方稳定的充分条件.     

具扰动项的L—R型迁移方程的谱问题

本文在Lp（1≤P〈＋∞）空间上,研究了种群细胞增生中一类具扰动项的L—R模型,证明了这类模型相应的迁移算子生成半群的Dyson—Phillips展式的9阶余项R9（t）在L1空间上是弱紧和在Lp（1〈P〈＋∞）空间上是紧的,从而获得了该迁移算子的谱在右半平面上仅由有限个具有限代数重数的离散本征值组成及该迁移方程解的渐近稳定性等结果．     

基于发射光谱的DF激光器光腔温度与粒子数分布

 建立了谱线增益系数与温度、粒子数分布之间及谱线增益系数与谱线强度之间的关系式,对一台燃烧驱动DF激光器的发射光谱进行了测量,利用发射光谱数据计算得到光腔温度为381.4 K,分布在振动态能级1与0,振动能级2与1,振动能级3与2的粒子数之比分别为0.60～0.62, 0.676 4, 0.71～0.74。     

双能级系统中的光场驱动吸收特性和粒子布居调控

摘要：原子系统中的相干效应一直是当前科学研究的热点。本文在典型的双能级系统中引入光场激发能级之间粒子的相干跃迁,通过讨论光场开启后直到系统达到稳定的量子相干过程,分析系统从瞬态到达稳态的吸收特性和粒子布居特性,并进一步讨论通过改变光场强度对其特性进行的调控。     

Investigation of the (√3 × √3)R30°-Cu2Si/Cu(1 1 1) surface alloy using DFT

The electronic structure of the FCC, HCP and 2-fold bridge phases of the (√3 × √3)R30°-Cu₂Si/Cu(1 1 1) surface alloy have been investigated using LCAO-DFT. Analysis of the total electron density, partial density-of-states (PDOS) and crystal orbital overlap population (COOP) curves for the system have shown a surprising similarity between the intra- and inter-layer Si-Cu bond for each phase. Low hybridization between the Si 3s and 3p orbitals results in a low directionality of the Si-Cu bond within each of phase. The Si 3s orbitals are shown to form covalent bonds with their surrounding Cu atoms whereas the Si 3p and 3d orbitals are shown to form combinations of covalent and metallic bonds. The Si-Cu interaction is shown clearly to extend to the second layer of the alloy in deference to previous studies of Si/Cu alloys.     

Spreading–vanishing dichotomy in a diffusive logistic model with a free boundary, II

We study the diffusive logistic equation with a free boundary in higher space dimensions and heterogeneous environment. Such a model may be used to describe the spreading of a new or invasive species, with the free boundary representing the expanding front. For simplicity, we assume that the environment and the solution are radially symmetric. In the special case of one space dimension and homogeneous environment, this free boundary problem was investigated in Du and Lin (2010) [10]. We prove that the spreading-vanishing dichotomy established in Du and Lin (2010) [10] still holds in the more general and ecologically realistic setting considered here. Moreover, when spreading occurs, we obtain best possible upper and lower bounds for the spreading speed of the expanding front. When the environment is asymptotically homogeneous at infinity, these two bounds coincide. Our results indicate that the asymptotic spreading speed determined by this model does not depend on the spatial dimension.