上喷式矿井排风热回收装置内液滴运动模型及其优化计算

为了减小常见下喷式装置风吹水损失大的问题,设计了上喷式矿井排风热回收装置.通过液滴受力及运动分析,将上喷式液滴的运动划分为2个阶段.根据牛顿第二定律,建立了简化的液滴动量方程;在该方程的基础上,结合运动阶段划分,得到临界条件下的力平衡关系式;利用该式,在10个不同相对速度下,得到了上喷式与下喷式的保证液滴不被吹飞的临界直径.应用变量替换,将液滴动量方程变换为液滴运动距离的微分式;继而,根据液滴及空气之间的雷诺数组合,导出了液滴最大上升高度的5个积分计算式.应用这些积分式,数值计算了不同迎面风速、液滴粒径及液滴初速度下,上喷式中液滴最大上升高度、下喷式中液滴最大下降高度.对比计算结果,相比下喷式,上喷式具有节水、液滴选择范围宽和低耗高效的优势.     

基于半经验模型对大面积染料敏化太阳电池性能影响因素的研究

以影响大面积染料敏化太阳电池性能的几个物理参量和几何参量为切入点,分析了内部电阻对电池性能的影响,针对几种构型不同的大面积电池,建立了效率的半经验模型.根据并联、串联、和各单元独立式串并联的大面积电池的相关物理参量和几何参量,对电池效率进行了计算.通过比较计算值与测试值的偏差,分析了半经验模型的适用性.在半经验模型的基础上,分析了相关物理参量和几何参量对电池性能的影响.结果表明,在实际应用中,通过半经验模型分析物理参量和几何参量的影响,可以优化大面积电池的性能.     

桐油水解制备咪唑啉缓蚀剂及其量子化学研究

目的 开发原料价廉易得、能实际应用的缓蚀剂。方法 以桐油为原料,水解后得到桐油酸,然后与二乙烯三胺经过酰胺化和环化反应,生成桐油咪唑啉缓蚀剂。在模拟现场环境的条件下对所合成的桐油咪唑啉缓蚀剂进行电化学测试和高温高压性能评价。利用量子化学计算对桐油咪唑啉缓蚀剂的分子动力学进行模拟,探讨其在Fe表面的吸附作用。结果 红外光谱显示,桐油水解后可生成桐油酸,最终合成物为桐油咪唑啉。电化学测试表明,随着桐油咪唑啉缓蚀剂添加量的增大,20#测试钢片的自腐蚀电位逐渐提高,腐蚀电流降低。高温高压模拟实验显示,加入油酸咪唑啉后,腐蚀速率明显降低,由0.3181 mm/a降到了0.0392 mm/a。量子化学计算表明,桐油咪唑啉分子中的咪唑啉环会平行吸附于铁表面,形成一层缓蚀剂膜。结论 价廉易得的桐油经水解后可得桐油酸,再与二乙烯三胺经过酰胺化和环化反应最终合成了桐油咪唑啉缓蚀剂。该缓蚀剂添加量越大,对20#钢片的缓蚀效果越好,呈现出了较好的缓蚀效果,其分子结构中的咪唑环能平行吸附于铁表面,属于抑制阳极型缓蚀剂。     

一种高架复合路补充安装声屏障车流条件确定方法

某一地面高架复合公路,通车初期由于车流量很小,相对沿线大型保护目标高架部分暂未安装噪声屏障,但相对原有设计增加了提高护栏、采用较低噪声路面、绿化带等有利于减小噪声影响的措施,现欲确定必须补充安装隔声屏障的车流条件。该后评价计算目标的确定,完全可以通过盲的试算确定,但由此需要的工作量将是极为繁重和庞大的。为了提高效率,本文提出一种半理论半经验的方法予以简化。     

The internal barriers of rotation for the 209 polychlorinated biphenyls

The internal barrier of rotation (Erot) was calculated for all 209 polychlorinated biphenyls (PCBs) by using a semi-empirical method, viz. the Austin Model 1 (AMI) Hamiltonian. The difference in total energy between a forced planar state and an optimised twisted structure was defined as Erot. The Erot values were in the range of 8.33 to 483 kj/mol, and were significantly influenced by the number of chlorine atoms inortho position. An additional structural characteristic of the PCBs influencing Erot ofortho substituted congeners was substitution by chlorine atoms in vicinalmeta positions, which is assumed to prevent outward bending ofortho substituents. This so-called buttressing effect contributed with 4 to 31 kj/mol per added chlorine atom. In conclusion, the internal barrier of rotation, calculated for all 209 PCBs, provides an important structure dependent physico-chemical parameter for multivariate modelling of future quantitative structure-activity and structure-property relationships (QSARs/QSPRs).     

Practical aspects of occupational EMF exposure assessment

Electromagnetic fields exposure assessment methodology is briefly presented. The basic problems defined for the practical use of electromagnetic fields measurements and numerical calculations carried out for workers exposure assessment in real occupational situations are discussed. The examples of data from real workplace are presented, focusing: spatial distribution of electromagnetic fields affecting worker’s body, complex characteristics of the frequency content, workers activities/moving in the workplace, field impedance, etc. The situation when the use of calculations is required is discussed. The basic requirements for workers exposure assessment protocols are presented. The possible range of the use of internal and external measures of exposure level is also discussed.     

高含盐污水雾化蒸发塔的设计及流场数值模拟

针对含盐量为7×104mg/L的油田高含盐污水,设计1套处理量为28.8 kg/h的雾化蒸发塔,估算出塔体高度及直径,从而得出适宜的进口空气流速。基于标准k-ε双方程模型和DPM模型,对所设计的雾化蒸发塔内液滴蒸发过程进行数值模拟,得到塔内流场分布特性及蒸发特性,通过随机轨道模型追踪了液滴颗粒运动轨迹及液滴Na Cl浓度变化。在算例工况下,塔内蒸发效率可达58.9%。     

Assessment of explosion risks caused by cone discharges when filling silos and containers with pellets

It is well known that during the filling of silos and containers with bulk material, so-called cone discharges can occur because of electrostatic charges. Whether or not cone discharges occur at all depends on whether the breakdown field strength of air under atmospheric conditions of 3 MV/m is reached at the silo and container inner wall. This in turn depends on the charge to mass ratio of the bulk, the bulk resistivity, the bulk density, the relative permittivity of the bulk material, the silo or container diameter and the filling rate. If cone discharges can't be avoided, the energy of cone discharges can be estimated according to the equation given in the relevant guidelines TRGS 727 (2016) and IEC/TS 60079-32-1 (2013). Therefore, the coarse fraction must be considered. As soon as the energy of the cone discharge is greater than or equal to the minimum ignition energy of the bulk material introduced, there is a risk of dust explosion. Here the fine fraction of the bulk material is relevant.The investigations described are a practical example how computer models can be used to assess the occurrence of cone discharges. It is calculated for which silo and container diameters and filling rates the critical field strength of 3 MV/m is reached. In these calculations the charge relaxation during pneumatic filling with bulk material is taken into account. The results of the computational modelling together with operational boundary conditions serve as a decision basis whether exclusion of incendive ignition sources is an adequate safety measure or whether further explosion protection measures must be considered. Finally, a brief overview of other possible explosion protection measures is given.     

环戊烯臭氧化反应瞬变物种产生机制

大气中烯烃臭氧化反应产物是二次有机气溶胶(SOA)形成的重要前体物. 运用自行组建的低温基质隔离系统研究环戊烯臭氧化反应的瞬变物种产生机制. 采用程序升温方法,将温度从6 K升至115 K,用傅里叶红外光谱仪检测不同温度下生成的活性中间体,并将试验值与理论计算值、文献报道值进行对比,以确定中间体构型. 结果表明:环戊烯臭氧化反应生成的中间体——POZ(初级臭氧化物)、SOZ(二次臭氧化物)和CI(一分子羰基氧化物和一分子醛或酮)被成功检测到. 其中,POZ的特征吸收峰在705和946 cm-1处,对应O—O—O反对称伸缩振动和环变形振动;SOZ特征吸收峰在939 cm-1处,对应C—O伸缩振动;CI的特征吸收峰在1 733和853 cm-1处,分别对应CO伸缩振动和O—O伸缩振动. 据此,环戊烯臭氧化反应遵循Criegee机制. 采用4种量子化学计算方法——B3LYP/6-311++G(d,2p)、B3LYP/6-311++G(3df,3pd)、MP2/aug-cc-pvdz和PW91PW91/6-311++G(3df,3pd),计算POZ、SOZ和CI特征吸收峰的振动频率,其中POZ在705 cm-1处吸收峰的振动频率计算值分别为725、698、703、680 cm-1;SOZ在1 030 cm-1处吸收峰的振动频率计算值分别为1 017、1 018、1 025和993 cm-1;CI在1 733 cm-1处吸收峰的振动频率计算值分别为1 796、1 803、1 732和1 745 cm-1.表明MP2/aug-cc-pvdz计算的特征振动频率与试验值最接近.      

Timber harvest calculations on a National Forest: A case study

Harvest calculations determine sawtimber flows from public lands and are closely scruntinized by a wide spectrum of forest users. This study examines the reliability of harvest calculations on a single national forest in New Mexico Forest Service determinations of an array of variables were reviewed and evaluated. The study revealed a lack of precision in Forest Service adherence to self-imposed procedural standards governing the calculation process. Timber sales have taken place on lands where such standards prohibit harvesting and these lands have been included in annual harvest calculations. Assumptions required by a mathematical model used by the Forest Service in calculating the harvest were not followed in the subsequent implementation of the harvest level. These factors suggest that the Forest Service could have significantly over-stated annual harvest rate for the first decade. Opportunities exist to improve the calculation, and benefits realized may greatly exceed additional costs of implementation