Electronegativity Scale of Elements Calculated by Density Functional Theory and Related Methods

In chemistry and many related fields, electronegativity (EN) is an important fundamental concept and its scale is a useful physcochemical parameter. Here, calculations of both ionization potentials and electron affinities are extended toward 107 elements and done by density functional theory at the local density approximation(LDA) level and the LDB level, i.e., the local density approximation level with further non-local corrections for exchange and correlation included self-consistently as well as the modified Slater transition-state method. The definite-differentiation method is employed into calculations of the electronegativity scale and the related parameters of 107 elements with very good results due to the consideration of relativistic effects. The calculation presented is to examine both the LDA and LDB approximations in calculations for the ionization potential and electron affinity of the elements with an improved or modified Slater transition-state method, and relativistic effects have also been taken into account for 107 elements compared with 103, 86 or less in the previous report under a spin polarized density function theory with some approximations to the exchange-correlation function. The calculation results for the various quantities represent an obviously improvement over some previous calculations. It is shown that the results calculated by the extended technique and the improved Slater transition-state method in general agree well with experimental values presented by Pearson, and are better than the reported values in many previous literatures. The developed new electronegativity scale will widely be applicable in many fields such as molecular structural parameterization expression, chemobiological activity optimization prediction, structure-activity quantitation modeling, functional chemical adaptization designing, and so on.     

Cultivar differences in gaseous 1-methylcyclopropene accumulation in whole and fresh-cut apple fruit

A number of studies have shown that responses of apple fruit to 1-methylcyclopropene (1-MCP) vary considerably among cultivars. This study was designed to determine if cultivars show differences in accumulation of gaseous 1-MCP. Apple fruit were placed in 1.76 L jars that were sealed and injected with 20 μL L⁻¹ 1-MCP. After 12 h, samples of intercellular atmosphere were removed and analyzed for 1-MCP concentration. Accumulation of internal gaseous 1-MCP varied markedly among cultivars, ranging from 0.14 ± 0.06, 0.22 ± 0.03, and 0.77 ± 0.30 in ‘Redcort’, ‘McIntosh’, and ‘Empire’, respectively, to 2.10 ± 0.28, 3.33 ± 0.13, and 6.93 ± 0.35 μL L⁻¹ in ‘Gala’, ‘Cameo’, and ‘Honeycrisp’, respectively. Accumulation of gaseous 1-MCP was reduced an average of 51% in fruit treated with Sta-Fresh 8711 fruit wax. The role of the epidermis in modulating 1-MCP ingress was determined by measuring gaseous 1-MCP accumulation in fresh-cut tissue. Fresh-cut cortical tissue rapidly depleted headspace 1-MCP (>95%) over a 1-h exposure yet accumulated negligible quantities of internal gaseous 1-MCP. By contrast, cortical tissue treated with ascorbic acid or hypotaurine, or aged for several hours prior to exposure to 1-MCP, showed reduced consumption of headspace 1-MCP and high accumulation of internal gaseous 1-MCP. Levels of internal 1-MCP in cortical tissue from the cultivars generally paralleled those for intact fruit, ranging from 0.23 ± 0.07, 0.37 ± 0.18 and 1.09 ± 0.14 μL L⁻¹ in ‘Empire’, ‘McIntosh’ and ‘Redcort’, respectively, to 2.40 ± 0.71, 4.55 ± 0.15, and 6.24 ± 0.85 in Gala’, ‘Cameo’, and ‘Honeycrisp’, respectively. Although commercial fruit wax influences gaseous 1-MCP accumulation, the comparable accumulation patterns in unwaxed whole and fresh-cut apple fruit suggest that epidermal tissue/native waxes alone do not account for cultivar differences.     

Balance Order and Interpolatory Property of M-band Multiwavelets

The p order balance and interpolatory property is introduced to M band multiwavelets. Balance conditions for M band multiwavelets are investigated in time domain and frequency domain respectively. The balanced order is equal to its approximation order for M band interpolatory multiwavelet.     

The non-recoverable phosphorus following sorption onto a Brazilian Ultisol

Phosphorus (P) immobilization in soil involves geochemical (e.g., sorption, precipitation, and diffusion) and microbiological (microbial uptake) processes. Using a Brazilian Ultisol, relative contributions of both processes to the total immobilization of applied P over 14 days were investigated. The P immobilized by microbes as interpreted by microbial suppression (achieved by mercury sterilization) was 17, 50, 54, and 56% (of the total immobilized P) on days 3, 7, 10, and 14 after fertilization, respectively. In the short-term (1 to 3 days), microbes played less of a role than did the physical effect of shaking the soil, but became the major factor by days 7 to 14. Geochemical process that might be considered short-term ageing caused only 13–16% of the total immobilization in the same time period above. Calculations supported the interpretation that measurable diffusion occurred across water films on the soil particles.     

排灌输水隧洞正常水深的简捷算法

为了使标准城门洞形断面正常水深的求解具有简单的显函数计算公式,对标准城门洞形断面正常水深的基本方程进行恒等变形,将水面位于底角圆弧段和顶弧段正常水深的超越方程以及水面位于侧边直线段正常水深的高次方程,变成无量纲化正常水深与已知量综合参数的单变量函数方程.引入准线性函数的概念并将准线性函数作为标准模板,再对正常水深的单变量函数方程应用准线性函数标准模板,在工程常用范围即无量纲化正常水深y∈[0.051,.80]范围内进行优化计算及准线性函数逼近,得到了超越方程和高次方程的替代函数方程,替代函数具有类似于线性函数形式,即正常水深的准线性显函数表达式,并进行误差分析.结果表明,在隧洞底部圆弧段正常水深的最大相对误差小于0.36%,侧边直线段正常水深的最大相对误差小于0.31%,顶弧段正常水深的最大相对误差小于0.39%,说明准线性公式在隧洞有效水深范围内计算的水深准确度较高,可为排灌输水隧洞的断面设计及实现渠道水位控制时确定均匀流水深提供参考.     

基于大系统分解-动态规划聚合法的多块滩涂围垦进度决策优化

为了解决多块滩涂围垦进度决策问题,采用大系统分解-动态规划聚合法对多块滩涂的土地利用进行优化和最优开发。将多块滩涂框围进度最优决策模型分解为若干个单块滩涂土地利用规划线性子模型,采用动态规划逐次逼近法对子系统进行优化,确定各块滩涂在不同投资现值下的多阶段一系列优化结果与收益及费用指标体系,再针对各块滩涂围垦决策子模型采用动态规划法进行动态规划聚合,对多块滩涂进行围垦进度决策。求解方法能够给出多块滩涂框围进度和相应土地利用最优布局和开发进度决策。     

泡桐木材流体渗透性与扩散性的研究

本文论述了泡桐木材流体渗透性,扩散性,吸着水与自由水的吸着与吸收动力学特性,密度和干缩性以及电镜观察结果;阐明了泡桐木材具有流体可渗透及可扩散路径,有着输导流体的天然机制,水、热处理难易一般;泡桐材本身并不具有隔潮耐湿性,但由于它密度低,胀缩小,变形和开裂的可能性亦小,用它干燥后制成的箱盒容器的密封性、隔潮耐湿性较好。     

Migration of methylene bis thiocyanate in wood and its effect on a wood degrading fungus

The mobility and concentrations of methylene bis thiocyanate (MBT) at different depths of wood billets (200 mm long, 40 mm in diameter) of Pinus radiata were determined using NMR spectroscopy and ICP-ASE. Results were then correlated with the effect of wood MBT concentrations on growth of O. floccosum in a bioassay using stereomicroscopy and confocal laser scanning microscopy (CLSM). The ¹³C NMR spectra showed the presence or the absence of MBT in wood but it was unable to detect small concentrations. ICP-ASE, however produced quantitative data across the depth (40 mm) of the wood billets tested. Within 7 days of storage, MBT penetrated from surface to pith but showed significantly higher concentrations of MBT in surface wood compared to pith wood. Present study highlighted the benefit of using CLSM for fungal detection in wood. The information obtained from ICP-ASE and CLSM analysis suggested to inhibit growth of O. floccosum, the MBT concentration needs to be >55 μg/g of dry wood. Due to its high detection capacity, ICP-ASE is identified as an excellent tool for MBT detection and quantification in wood.     

Porous tubing for use in monitoring soil CO2 concentrations

The composition of the soil atmosphere is an indicator of biological processes, and soil CO₂ gradients have been used to estimate CO₂ efflux from the surface. Soil atmosphere samplers, constructed with gas-permeable materials, have been used to quantify soil CO₂ concentrations. The type of material used can influence the perceived real-time concentrations of CO₂ in the soil. Previous works have not directly compared different types of materials under the same conditions. The objective of this study was to determine the diffusion coefficient (D) and time of 95% equilibrium (t_eq) of CO₂ through several materials, and to evaluate the effect of long-term soil burial (183 days) on diffusion characteristics. Materials tested included silicone, expanded Teflon (ePTFE), and ultra high molecular weight polyethylene (PE) tubing. The D of each material was determined using a closed-loop system consisting of a CO₂-enriched (7800 ppm) chamber, a CO₂ analyzer and an inner tube (experimental tubing) placed inside the chamber. Air was re-circulated through the inner tube, and as CO₂ diffused from the chamber into the tubing, the analyzer recorded the increase in concentration. The silicone tubes had values of D ranging from 8.64 to 5.80×10⁻⁶ cm² s⁻¹ with corresponding t_eq between 3.9 and 9.7 h. Diffusion coefficients of the ePTFE (1.25×10⁻⁴ cm² s⁻¹) and PE (7.70×10⁻⁴ cm² s⁻¹) materials were 2 orders of magnitude greater, with t_eq<6 min. Exposure to the soil environment for 183 days did not visibly deteriorate the materials or significantly affect the D or t_eq values. Use of the ePTFE or PE materials, over the silicone materials, may allow for better characterization of dynamic CO₂ concentrations in the soil based on the greater D and lesser t_eq values of these materials.