Evaluation of particle packing models by comparing with published test results

The existing particle packing density models each with two or more parameters accounting for certain particle interactions （the loosening effect parameter, wall effect parameter, wedging effect parameter, and compaction index, denoted by a, b, c, and K, respectively） may be classified into the 2-parameter model （with a and b incorporated）, the compressible model （with a, b, and 1（incorporated）, and the 3- parameter model （with a, b, and c incorporated）. This paper evaluates these models by comparing their respective packing density predictions with the test results published in the literature. It was found that their accuracy varies with both the size ratio and volumetric fractions of the binary mix. In general, when the size ratio is larger than 0.65, all the packing models are sufficiently accurate. However, when the size ratio is smaller than 0.65, some of them become inaccurate and the errors tend to be larger at around the volumetric fractions giving maximum packing density. Relatively, the 3-parameter model is the most accurate and widely applicable.     

Correlation of powder flow properties to interparticle interactions at ambient and high temperatures

A combination of a continuum approach and a particle–particle approach to describe the multi-scale nature of the mechanical properties of bulk solids may be beneficial to scientific and engineering applications. In this paper, a procedure is proposed to estimate the interparticle forces beginning with the bulk flow properties as measured with standardized techniques. In particular, the relationship between interparticle forces and bulk solid tensile strength is adopted based on the microscale approaches of Rumpf(1970) and Molerus(1975). The flow properties of fluid cracking catalyst(FCC), corundum and glass bead powders were all characterized with a modified Schulze ring shear cell capable of operating at temperatures up to 500℃. The powder test conditions were selected such that the van der Waals forces were the most significant particle–particle interactions. The model equations describe two cases, in which either elastic or plastic deformation of the contact points is assumed. The results indicate that the model provides the correct order of magnitude for the values of the tensile strength when proper values for the mean curvature radius at the contact points are taken into account. A sensitivity analysis for the main parameters in the model was performed. This analysis indicated that the assumption of plastic deformation at contact surfaces coupled with a decrease in porosity justified an increase of the tensile strength with consolidation stress. Furthermore, the effect of temperature on the measured flow behavior can be explained as a change in the strength of the material.     

C9pPHCNa与C10TABr混合水溶液的表面吸附和胶团形成

羧酸盐Gemini表面活性剂C9pPHCNa与季铵盐表面活性剂十烷基三甲基溴化铵(C10TABr)混合水溶液的胶团生成能力、降低水表面张力的能力和效率均出现明显的增效. 当C9pPHCNa在溶液中的摩尔分数(α1)为0.33时，cmcT(临界胶团总浓度)、γcmc(临界胶团总浓度对应的表面张力)、c20,T(降低20 mN•m^-1水表面张力所需的表面活性剂总浓度)这3个指标均达到最低值，分别为0.60 mmol•L^-1、23.5 mN•m^-1和1.58×10^-5 mol•L^-1. 在所有考察的溶液比例范围内，二组分在混合胶团和表面吸附层中的组成均接近等摩尔比，表现出强烈的分子间相互作用.     

吡啶-BH~3相互作用复合物的理论研究

对吡啶-BH~3复合物分别用MP2/6-31+G^*和B3LYP/6-31+G^*进行理论计算以预测该复合物的构型及解离能，得到四种构型，在MP2优化构型基础上作CCSD/6-31+G^*单点能量计算以验证MP2与B3LYP结果的可靠性，然后用B3LYP作振动频率分析，计算了各构型的垂直电离势，最后用更大基组作单点能量计算和自然键轨道(NBO)分析。结果表明，N-B直接相连的构型最稳定，其解离能为141.50kJ/mol,MP2和B3LYP对N-H接近的构型结果相关较大，另外两种构型稳定性介于二者之间，解离能分别为15.18kJ/mol,14.06kJ/mol(MP2/6-31+G^*)。     

等效质量模型中的重子质量谱

在等效质量模型框架下,考虑线性禁闭和一阶微扰相互作用的贡献并通过拟合$ \mathrm{p} $、$ \mathrm{n}$、$\Lambda$和$ \Delta $的质量来得到模型参数。发现,等效质量模型能够较好地给出符合实验的重子质量谱。而禁闭强度$D$、强耦合常数$\alpha_{\rm{s}}$以及夸克质量因子$f$与微扰强度$C$之间都存在关联,并能够很好地用解析公式逼近。除此之外,单胶子交换相互作用的色磁部分在重子质量谱中起着重要作用,从而使自旋$J=1/2$和3/2的重子之间的质量差最高达到300 MeV。为了更好地描述超子质量,对于包含奇异夸克的一对夸克间的相互作用我们进一步采用不同的强耦合常数,其具体的模型参数通过拟合$ \Sigma $和$ \Xi $的质量得到。基于本工作得到的等效质量模型参数组,能够更好地描述$ \mathrm{ud}$夸克物质团、奇异子以及致密星。     

锐钛矿和金红石二氧化钛中光生载流子的超快动力学：电声相互作用研究

本文结合玻尔兹曼输运方程和电声散射速率计算研究锐钛矿和金红石二氧化钛中光生载流子的超快动力学过程. 其中,动力学模拟所需的结构参数均通过第一性原理计算获得. 结果表明,由于存在强Fr?hlich型电声耦合,纵光学声子模对两个晶相的能量弛豫过程均有十分显著的影响,但是两个晶相的弛豫机理却表现出明显的差异. 对于单条导带内的弛豫过程,锐钛矿和金红石的能量弛豫时间分别为24.0 fs和11.8 fs,前者约为后者的二倍. 这一差异来源于两个晶相中不同的电子扩散分布以及不同的声学模散射贡献. 对于涉及多条导带的弛豫过程,预测的锐钛矿和金红石的总体弛豫时间分别为47 fs和57 fs,其相对大小与单条导带的情况相反. 分析表明金红石相弛豫较慢是因为存在多个速率控制步骤. 这些发现为调控电子动力学以及设计高效的二氧化钛器件提供了有价值的信息.     

3,8-二甲基-4'-甲氧基黄酮的合成及其与BSA的相互作用

合成了一种新化合物3,8-二甲基-4'-甲氧基黄酮(DMMOF),通过1H NMR、13C NMR、IR对其进行了表征.在模拟生理条件下,采用原子力显微镜(AFM)、荧光光谱及紫外光谱法研究了DMMOF与牛血清蛋白(BSA)的相互作用.结果表明:DMMOF与BSA粒径大小分别为2.747、2.284 nm,二者混合后为17.705nm; DMMOF对BSA有荧光猝灭作用,通过紫外吸收光谱及Stern-Volmer方程判断其猝灭过程主要为静态猝灭;根据双对数方程计算出不同温度下DMMOF与BSA的结合常数及其相应的结合位点数;由热力学参数方程计算出△H、△S和△G的值分别为-116.86kJ·mol-1、-279.55 J·mol-1·K-1、-32.14 kJ·mol-1,推断两者之间的作用力类型主要为范德华力和氢键;根据F(o)rster非辐射能量转移理论计算出DMMOF与BSA的结合距离为1.22 nm(306 K).同时运用同步荧光光谱研究了DMMOF对BSA构象的影响,结果表明DMMOF的加入并未引起BSA构象的改变,结合紫外吸收光谱推测DMMOF的A环与BSA的134位色氨酸残基及酪氨酸残基发生结合.     

荧光光谱法研究一种噻吩并[2,3-d]嘧啶-4(3H)-酮衍生物与牛血清白蛋白的相互作用

用荧光光谱法研究了在生理条件下,3-对氯苯基-2-(4-叔丁基苯氧基)-3’-氧环己烷并噻吩并[2,3-d]嘧啶-4(3H)-酮(PTP)与牛血清白蛋白(BSA)的相互作用。实验表明,PTP主要以静态猝灭方式使BSA荧光强度显著降低。计算了不同温度下二者的结合常数和结合位点数,并根据热力学参数确定了PTP与BSA之间的作用力主要为氢键或范德华力。根据Frster非辐射能量转移机理,测定了PTP与BSA相互结合时的作用距离,并用同步荧光技术讨论了其衍生物对BSA构象的影响。