静电场描绘的一种改进方法

本文介绍的是使用算术平均法作出等势线,描绘静电场。与课本中的方法进行比较,结果误差更小,更准确的描绘了静电场的分布。     

POLYFLOW在聚合物熔体压力流动教学中的应用

将Polyflow用于聚合物熔体流动教学,可以更好的解释聚合物熔体流动过程。实现了流动过程中的压力分布、速度分布、剪切速率分布、粘度分布、温度分布数值仿真。     

Modeling and simulation of vibrational breathing-like modes in individual multiwalled carbon nanotubes

We study the collective vibrational breathing modes in the Raman spectrum of multiwalled carbon nanotubes (MCNTs). First, a bond polarization theory and the spectral moment's method (SMM) are used to calculate the non-resonant Raman frequencies of the breathing-like modes (BLMs) and the tangential-like ones (TLMs). Second, the Raman active modes of MCNTs are computed for different diameters and numbers of layers. The obtained low frequency modes in MCNTs can be identified to each single-walled carbon nanotubes. These modes that originate from the radial breathing ones of the individual walls are strongly coupled through the concentric tube–tube van der Waals interaction. The calculated BLMs in the low-frequency region are compared with the experimental Raman data obtained from other studies. Finally, special attention is given to the comparison with Raman data on MCNTs composed of six layers.     

半圆形粗糙元壁面颗粒沉积数值模拟研究

为研究半圆形粗糙元壁面对颗粒沉积的影响,分别采用雷诺应力模型（RSM）和离散相模型（DPM）求解流场与颗粒运动轨迹,并结合临界速度判别颗粒沉积的方法。通过构建不同半圆形粗糙元参数（e/D,p/e）的通风管道计算域,研究了1~10 μm颗粒沉积速度变化及沿气流方向颗粒的沉积趋势,分析了流场所引起的湍流变化对颗粒沉积的影响,与相同参数下的方形粗糙元壁面颗粒沉积特性进行了对比。同时,分析了粗糙元参数对颗粒沉积速度的影响。结果发现,半圆形壁面颗粒沉积速度小于同参数下的方形壁面颗粒沉积速度,这是由于半圆形壁面的回流区相对方形粗糙元更小,捕捉颗粒能力差,半圆形粗糙元流体附壁效应导致半圆形粗糙元拦截效率较低。当e/D=0.02,p/e=3时,颗粒沉积速度变化较大,但在其余参数下变化并不大。半圆形粗糙元壁面的迎风面是颗粒沉积的主要区域。     

In Silico Approach Using Free Software to Optimize the Antiproliferative Activity and Predict the Potential Mechanism of Action of Pyrrolizine-Based Schiff Bases

In the current study, a simple in silico approach using free software was used with the experimental studies to optimize the antiproliferative activity and predict the potential mechanism of action of pyrrolizine-based Schiff bases. A compound library of 288 Schiff bases was designed based on compound 10, and a pharmacophore search was performed. Structural analysis of the top scoring hits and a docking study were used to select the best derivatives for the synthesis. Chemical synthesis and structural elucidation of compounds 16a–h were discussed. The antiproliferative activity of 16a–h was evaluated against three cancer (MCF7, A2780 and HT29, IC₅₀ = 0.01–40.50 μM) and one normal MRC5 (IC₅₀ = 1.27–24.06 μM) cell lines using the MTT assay. The results revealed the highest antiproliferative activity against MCF7 cells for 16g (IC₅₀ = 0.01 μM) with an exceptionally high selectivity index of (SI = 578). Cell cycle analysis of MCF7 cells treated with compound 16g revealed a cell cycle arrest at the G₂/M phase. In addition, compound 16g induced a dose-dependent increase in apoptotic events in MCF7 cells compared to the control. In silico target prediction of compound 16g showed six potential targets that could mediate these activities. Molecular docking analysis of compound 16g revealed high binding affinities toward COX-2, MAP P38α, EGFR, and CDK2. The results of the MD simulation revealed low RMSD values and high negative binding free energies for the two complexes formed between compound 16g with EGFR, and CDK2, while COX-2 was in the third order. These results highlighted a great potentiality for 16g to inhibit both CDK2 and EGFR. Taken together, the results mentioned above highlighted compound 16g as a potential anticancer agent.     

Influence of coding strategies in electric-acoustic hearing: A simulation dedicated to EAS cochlear implant,in the presence of noise

This work deals with electric-acoustic stimulation (EAS), which keeps the low frequency acoustic information and electrically codes the high frequencies of the signal. One of the goals of the coding strategies is to limit the phenomenon of channel interaction, which can occur in CIs. The “N-of-M” strategy, where only a subset of electrode channels is stimulated, may be of advantage. Generally, this processing is associated with a pre-emphasis filter. Two important parameters for the N-of-M strategy are the number of active channels (N) and the updating rate; the latter corresponds to the stimulation rate. M is the number of electrical channels.The goal of this study was to investigate the influence of these parameters on speech intelligibility in EAS. The signal was presented, in simulation, to normal-hearing (NH) subjects in acoustic (A), electric (E) and electric-acoustic conditions. Recognition performance was measured in quiet and in the presence of background noise (cafeteria noise).Signal-to-noise ratios (SNRs) ranged from 0 to +12 dB. Fifteen listeners participated in the experiment. The N values ranged from 2 to 10 (out of 10); M was 10. The frame updating rate was 250 updates per second (ups) and 1000 ups.Results showed that increasing N from 2 to 10 improved speech intelligibility, especially in the presence of the background noise, under E and EAS conditions. In noisy situations, 2/10 coupled with a high-pass pre-emphasis filter led to results similar to the 10/10 condition. Changing the frame rate from 250 ups to 1000 ups did not modify the performance.Future investigations on patients using EAS are now needed to validate the performance seen with NH listeners. Above all, in the strategy 2 out of 10, the number of pulses per second can be divided by 20, and when the pre-emphasis is used only a slight decrease in performance is expected; this is of interest when interaction between the electrodes corrupts the performance.     

Numerical Simulation of Mixing Characteristics in a Vane Extruder

The polymer vane extruder, whose plasticating and conveying theory is based on elongational rheology, is a significant development in plastic processing equipment. As a result of its unique structure, it is desirable to use numerical simulation to study it. The results can be useful to set process parameters and optimize its structure. In this paper, numerical simulation of the mixing characteristics of the vane extruder was performed with the finite element computational fluid dynamics program POLYFLOW. To visualize the mixing process of the melts in a vane extruder based on the calculation of the transient flow, a particle tracking method was applied. By using the statistical post-processor program POLYSTAT, dispersive mixing and distributive mixing characteristics were evaluated in terms of shear rate, stretching rate, mixing index, and time average mixing efficiency. The simulation results showed that strong stretching existed in the vane extruder demonstrating that the vane extruder generated a more appropriate flow than a common twin-screw extruder to break material particles into smaller ones. The probability functions of mixing efficiency showed that the position near the outflow had the highest mixing efficiency. Furthermore, the time average mixing efficiency of most particles in the vane extruder were larger than that in a twin-screw extruder, indicating that in the vane extruder more mechanical energy was used to generate stretching.