Volumetric, ultrasonic and viscometric studies of binary mixtures of dimethyl sulphoxide with chloro and nitro substituted aromatic hydrocarbons at T = 303.15 K

Excess volumes (V^E) ultrasonic sound velocities (u), isentropic compressibilities (K_s) and viscosities (η) have been measured for the binary mixtures of dimethylsulphoxide (DMSO) with 1,2-dichlorobenzene, 1,3-dichlorobenzene, 1,2,4-trichlorobenzene, o-chlorotoluene, m-chlorotoluene, p-chlorotoluene, o-nitrotoluene and m-nitrotoluene at T = 303.15 K. The measured V^E values were positive over the entire composition range in all the binary mixtures. Isentropic compressibilities (K_s) have been computed for the same systems from precise sound velocity and density data. Further, deviation in isentropic compressibility (ΔK_s) from ideal behaviour was also calculated. The viscosity data are analysed on the basis of corresponding states approach. Deviation in viscosities are positive over the entire composition range. The measured data is explained on the basis of intermolecular interactions between unlike molecules.     

基于药效团模型的DHODH抑制剂构效关系研究

利用药效团模型研究二氢乳清酸脱氢酶(Dihydroorotate dehydrogenase,DHODH)抑制剂的构效关系,为DHODH抑制剂的虚拟筛选提供新的方法.以31个具有DHODH抑制活性的化合物为训练集化合物,半数抑制浓度(IC50)范围为7~63000 nmol/L,利用Catalyst/HypoGen算法构建DHODH抑制剂药效团模型,通过对训练集化合物多个构象进行叠合,提取药效团特征及三维空间限制构建药效团模型.利用基于CatScramble的交叉验证方法及评价模型对已知活性化合物的活性预测能力,确定较优药效团模型.模型包含1个氢键受体、3个疏水中心,表征了受体配体相互作用时可能发生的氢键相互作用、疏水相互作用和π-π相互作用,4个药效特征在三维空间的排列概括了DHODH抑制剂产生活性的结构特点.所得较优模型对训练集化合物及测试集化合物的计算活性值与实验活性值的相关系数分别为0.8405和0.8788.利用药效团模型对来源于微生物的系列化合物进行虚拟筛选,筛选出59个预测活性较好的化合物,可作为进一步药物研发的候选化合物.     

Schrödinger药物虚拟筛选流程模块在大学生物和化学信息学教学中的应用

介绍了Schr?dinger药物虚拟筛选的基本原理和流程,结合大学生物和化学信息学课程的相关教学内容,分别描述了蛋白受体的预处理、类药性五原则、毒药物动力学(ADME)、泛筛选干扰化合物(PAINS)、高通量虚拟筛选、标准精度筛选、高精度筛选和MM/GBSA的打分排序原理和使用方法。该软件可以在大学生物和化学信息学的教学中演示,有助于提高学生对蛋白结构、分子构象、药物虚拟筛选和计算机辅助分子设计的理解,该软件有很好的图形界面,可以给学生直观的体验,大大丰富了大学课堂的教学内容。此外,该软件在药物设计领域里面也有很好的应用价值,大大节约了药物筛选的成本,提高了药物发现的效率。     

基于虚拟仪器技术和网络的综合实验控制系统设计

为实现大型物理实验现场复杂多样的仪器控制,分析了物理实验的特点、过程、环境及仪器控制功能需求,利用虚拟仪器技术、计算机网络技术和数据库技术,建立了一套集成硬件和软件的综合控制管理信息系统,实现记录系统中示波器状态远程批量设置及波形数据自动采集、控制探测系统的高压电源并发加压或退压、保障各测试项目间测试仪器之间时间关联、监控UPS电量和远端现场图片或视频状态。给出了系统的关键的设计思路,列举了某型示波器控制的通用控制代码。结果表明,系统达到了一人总控或多人分权控制实验过程中多种多台仪器的目标,方便快捷地实现不同品牌不同类型示波器的相同功能。     

基于WebGL的舰船模拟训练虚拟三维技术应用

由于目前国内的舰船模拟训练系统大多均为岸基模拟器,和半实物半仿真的应用模式,受制于该传统方式下系统通用性、可扩展性差,成本高等局限性;提出一种基于WebGL的舰船模拟训练虚拟三维环境,采用其应用框架Three.js图形引擎库在网页中绘制3D虚拟交互界面,可直接通过浏览器登录系统,从而给出了可跨平台免插件高效的舰船模拟训练界面;结果表明该方法在人机交互界面的友好性、监控的直观性、训练操作的便捷性、较强的沉浸性等方面具有优势,亦可推广应用于其他模拟训练领域。     

基于Unity 3D的船舶压缩空气系统的虚拟设计

针对目前船舶空气压缩仿真训练系统大多采用半物理仿真与二维软件界面仿真相结合方式训练效果不佳的问题,将虚拟现实技术引入到船舶压缩空气系统的仿真设计;设计一套基于Unity 3D的船舶压缩空气系统,实现虚拟仿真程序和三维虚拟场景的实时交互,生成一个逼真的三维视觉、听觉、触觉的感官世界,加强培训人员的沉浸感,从而获得一种置身于真实环境中的感受;系统可供学员无限制反复训练,节省系统的维护费用,规避实物操作设备中可能出现的各种风险,提高训练效果。     

Prediction of the acoustic behavior of a parallel assembly of hollow cylinders

In this paper, an approach to predict the sound absorption coefficient and sound transmission loss of a parallel assembly of hollow cylinders is presented. This approach is based on image processing and the Parallel Transfer Matrix Method (PTMM) using four Johnson–Champoux–Allard effective fluids. First, effective parameters of each fluid are identified using geometrical considerations and numerical simulations. Then, the approach is validated for a stack of uniform plastic straws, and used to model a natural stack of non-uniform switchgrass straws. Finally, two parametric studies are conducted to evaluate the effects of the geometric parameters of the straws on the acoustic behavior of their stack. It is shown that there are optimal parameters that maximize the acoustic behavior at specific frequencies.     

The effect of sound level on perception of reproduced soundscapes

The aim of this work was to investigate the perception of soundscape reproduced by an ambisonic reproduction system on a horizontal plane, how the experience of space affected the perception of soundscape reproduction, and how the sound level adjustment on soundscape reproduction affected the perception of soundscape compared with actual conditions. There were three experiments conducted: a soundwalk in situ in Manchester (United Kingdom) city centre, listening tests in Salford (United Kingdom), and listening tests in Bandung (Indonesia). The listening tests used material recorded from four locations on the soundwalk route in Manchester. The Salford listening tests were performed at the in-situ measured sound level, and the participants were asked to adjust the sound level to the level that represents actual locations. The listening test in Bandung was conducted to understand the effect of participants who never come to the actual location to the perception of soundscape and the sound level adjustment. The listening tests in Bandung were conducted at the in situ sound level, at 9.5 dB below the in situ sound level (based on the preference sound level from the experiment in Salford), and the participants were also requested to adjust the sound level to the level that represents the actual space (to examine the consistency with the experiment in Salford). In each case, soundscape perception was measured on 19 semantic differential scales. Analysis of the semantic differential results showed that the ambisonic reproduction produced a similar subjective experience to the in situ soundwalk when the reproduction sound level was 9.5 dB lower than the actual sound level in situ. Reproduction at the actual sound level in situ produced a different dimensional space. The study shows that the sound level adjustment of soundscape reproduction in laboratory experiment produces more ecologically valid results compared to the reproduction at the actual sound level in situ.     

Investigation studies involving sound absorbing parameters of roadside screen panels subjected to aging in simulated conditions

The paper presents the results of investigation studies involving the impact of atmospheric factors on sound-absorbing parameters of roadside acoustic screen panels. The research studies comprised the aging test consisting of 1000 cycles in simulated conditions, sound absorption measurements and surface morphology tests, using the SEM scanning method. The simulation of aging consisted of 100 or 150 cycles at a time. Then, the panels were investigated in the reverberation chamber to define their sound-absorbing properties. The process was repeated until 1000 cycles were completed. Basing on the carried out tests, a statistical linear model was worked out which was used to estimate the value of a single number sound absorption coefficient after successive aging cycles. The optimality of the model was demonstrated by means of a statistical test confirming normal distribution of random residuals. For the research studies, we employed an innovative structural design of panels for which aging characteristics were obtained. Basing on the obtained results and on the statistical analysis, the prospects to maintain acoustic properties of the panels during their service life was estimated.