Theoretical approaches for predicting the color of rigid dyes in solution

Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time‐dependent density functional theory were used in conjunction with a vibronic coupling scheme for band shape estimate. To predict the perceived color of molecules in solution, a model has been setup linking the UV‐vis spectra predicted at ab initio level to the L *a *b * colorimetric parameters. The results show that a mixed protocol, implying the use of a global hybrid functional for the prediction of adiabatic energy differences and a range separated hybrid for the prediction of potential energy curvature, allows perceived colors to be quantitatively predicted, as demonstrated by the comparison of L *a *b * colorimetric parameters obtained from computed and experimental spectra. © 2017 Wiley Periodicals, Inc.     

Determination of reliable fatigue life predictors for magnetorheological elastomers under dynamic equi-biaxial loading

Fatigue life prediction is of great significance in ensuring magnetorheological elastomer (MRE) based rubber components exhibit reliability and do not compromise safety under complex loading, and this necessitates the development of plausible fatigue life predictors for MREs. In this research, silicone rubber based MREs were fabricated by incorporating soft carbonyl iron magnetic particles. Equi-biaxial fatigue behaviour of the fabricated MREs was investigated by using the bubble inflation method. The relationship between fatigue life and maximum engineering stress, maximum strain and strain energy density were studied. The results showed that maximum engineering stress and stored energy density can be used as reliable fatigue life predictors for SR based MREs when they are subjected to dynamic equi-biaxial loading. General equations based on maximum engineering stress and strain energy density were developed for fatigue life prediction of MREs.     

Creep life evaluation of aluminum conductor composite core utilized in high voltage electric transmission

The creep life of aluminum conductor composite core (ACCC) utilized in high voltage electric transmission was investigated using an experimental method based on the equivalence relationship. First, the time-temperature-stress equivalence relationship was developed using the time-temperature and the time-stress equivalence relationships. Then, tensile creep experiments were conducted under different temperatures and different stress levels to obtain the strain-time curves of the ACCC. Finally, the creep strain master curve was obtained using the experimental data based on the time-temperature-stress equivalence relationship, allowing prediction of ACCC creep life. The results will play an important role in evaluation of the long-term characteristics of the ACCC for engineering applications.     

Microdroplet size prediction in microfluidic systems via artificial neural network modeling for water-in-oil emulsion formulation

In this paper, an experimental study and modeling by artificial neural networks were carried out to predict the generated microdroplet dimensionless size in a microfluidic system in order to formulate a water-in-oil emulsion. The various parameters that affect the size of microdroplets (flow rates, viscosities, surface tensions of both the two phases and the diameter of the microchannel) are studied and further grouped into dimensionless numbers; we used these numbers as input to the neural network and the dimensionless length as output. The better neural network architecture has 10 neurons in the hidden layer with a mean square error of 1.4 10^?6 and a determination’s coefficient near 1 value. The relative importance of inputs on the size of the microdroplets has been determined using the Garson algorithm and the results are in good agreement with other works.     

抗磨可靠性寿命的加速试验与预测

在工程实际中，对新机器零件的抗磨可靠性寿命进行评估或预测非常重要，但是，由于磨损是一种受多因素制约的随机过程，目前在实验室广泛采用的模拟磨损试验，不仅周期较长，而且预测误差也比较大。因此，提出了一种在保持磨损机相似的前提下合理选用高ＰＶ值的抗磨可靠性寿命加速试验的新方法。     

油膜附水滴润滑技术下进给量和进给速度对车削不锈钢的影响

使用油膜附水滴切削液(oil-on-water,OoW)对不锈钢进行连续切削试验。研究不同进给量和进给速度下,工件表面粗糙度和刀具寿命变化规律。对试验数据进行回归分析,建立有关刀具寿命和工件表面粗糙度的经验公式。根据所得到的经验公式针对刀具寿命进行优化。试验结果表明,刀具寿命随着进给量和进给速度的增大而减小,表面粗糙度随着进给量的增大而增大,随着进给速度的增大而减小。     

粉煤灰掺量对氯盐环境下高性能混凝土服役寿命的影响

鉴于粉煤灰掺量对混凝土的抗氯离子侵蚀及服役寿命有显著影响,开展了粉煤灰混凝土的氯离子快速扩散实验和解析研究,分析了粉煤灰掺量对混凝土的扩散系数、氯离子结合能力,进而得到对混凝土服役寿命的影响规律。通过建立敏感系数模型,开展了混凝土结构服役寿命对氯离子Freundlich等温结合模型的敏感性分析。据此研究粉煤灰掺量对混凝土服役寿命的影响机理。实验结果表明,粉煤灰掺量为50%时混凝土氯离子扩散系数最小,粉煤灰掺量为30%时氯离子结合能力达到最大。模型计算和分析进一步表明:尽管粉煤灰掺量既可以通过混凝土扩散系数,也可以通过氯离子结合能力对混凝土服役寿命产生影响,但前者的影响更显著。通过对Freundlich等温结合模型的敏感性分析发现,较之于混凝土的初始结合能力,混凝土对氯离子的远期结合能力对混凝土结构服役寿命的影响更大,但随着粉煤灰掺量的增加,该影响会不断下降。     

庐江县顺港地区磁异常特征与靶区预测

安徽省庐江县顺港地区位于长江中下游铁、铜成矿带的中段北缘,区域构造上位于扬子准地台、华北地台及大别山造山带交接部位,成矿条件有利,矿化信息丰富,对比沙溪铜矿区地球物理特征,以寻找"沙溪式"斑岩铜矿为主攻方向,故以此为勘查区开展面积达82Km2的高精度磁法测量工作,数据初步处理结果显示该区存在6个较明显的异常区,整体趋势呈西高东低,与勘查区内航磁异常相吻合。为了更加准确精细地分析解释异常与该区地质情况之间的联系,分别对磁测数据进行化极、延拓、剩余异常求取、梯度计算、解析信号求取等处理,根据处理结果预测了2个成矿靶区并做出合理推断:C1异常由强磁性体或弱黄铜矿化体引起,其西侧成矿条件更为有利;C2异常由闪长斑岩引起;C4异常由小型构造带或埋藏较浅、范围不大的中酸性脉岩引起;C5异常由隐伏中酸性脉岩引起。整体磁异常的走向与郯庐大断层内构造带走向基本一致,推断由郯庐大断层内含矿构造带引起。     

基于断裂力学方法的粉末盘低周疲劳寿命预测

为克服传统寿命预测未能考虑粉末合金夹杂物的缺陷,在某粉末封严盘定寿过程中,使用计算断裂力学方法模拟了夹杂缺陷从初始状态一直增大到可检尺度的扩展过程,并将该过程经历的循环数作为裂纹萌生寿命。在考虑小裂纹扩展速率修正的情况下萌生寿命为1639循环,若不采用修正则为4956循环,说明忽略"小裂纹效应"会得出偏于危险的萌生寿命计算结果。对含裂纹有限元模型的建立、裂纹扩展寿命计算中积分路径的选取等问题进行了讨论。使用断裂力学方法预测裂纹萌生寿命需要重复多次有限元计算及前沿光顺化处理,时间耗费较大,但在精确定量分析方面具有优势,可作为现有方法的有益补充,为发动机限寿件检修周期的确定提供依据。     

Prediction of membrane spanning segments and topology in β‐barrel membrane proteins at better accuracy

Prediction of membrane spanning segments in β‐barrel outer membrane proteins (OMP) and their topology is an important problem in structural and functional genomics. In this work, we propose a method based on radial basis networks for predicting the number of β‐strands in OMPs and identifying their membrane spanning segments. Our method showed a leave‐one‐out cross validation accuracy of 96% in a set of 28 OMPs, which have the range of 8–22 β‐strand segments. The β‐strand segments in OMPs and the residues in membrane spanning segments are correctly predicted with the accuracy of 96% and 87%, respectively. We have developed a web server, TMBETAPRED‐RBF for predicting the transmembrane β‐strands from amino acid sequence and it is available at http://rbf.bioinfo.tw/～sachen/tmrbf.html . We suggest that our method could be an effective tool for predicting the membrane spanning regions and topology of β‐barrel membrane proteins. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010