Use of kinetic plots for relative assessment of reactor throughput and energy consumption

The progress of high temperature processes is generally described in terms of variation of the degree of conversion () with time (t). The present paper outlines a procedure for making use of-t plots for comparative assessment of productivity and energy requirements for a test system with respect to a reference, on the basis of some simplifying assumptions. It is assumed that the throughput is inversely proportional to reaction time as in the case of batch reactors and plug flow reactors. It is also assumed that the energy requirement is a simple function of process temperature. The principles outlined is illustrated with reference to some laboratory data for reduction of iron oxide by coal.The authors wish to thank Prof. P. R. Rao, Director National Metallurgical Laboratory, Jamshedpur, India, for providing facilities for experimental work and for according permission to publish this work.     

Validation of an empirical RNA-ligand scoring function for fast flexible docking using RiboDock®

We report the design and validation of a fast empirical function for scoring RNA-ligand interactions, and describe its implementation within RiboDock, a virtual screening system for automated flexible docking. Building on well-known protein-ligand scoring function foundations, features were added to describe the interactions of common RNA-binding functional groups that were not handled adequately by conventional terms, to disfavour non-complementary polar contacts, and to control non-specific charged interactions. The results of validation experiments against known structures of RNA-ligand complexes compare favourably with previously reported methods. Binding modes were well predicted in most cases and good discrimination was achieved between native and non-native ligands for each binding site, and between native and non-native binding sites for each ligand. Further evidence of the ability of the method to identify true RNA binders is provided by compound selection ('enrichment factor') experiments based around a series of HIV-1 TAR RNA-binding ligands. Significant enrichment in true binders was achieved amongst high scoring docking hits, even when selection was from a library of structurally related, positively charged molecules. Coupled with a semi-automated cavity detection algorithm for identification of putative ligand binding sites, also described here, the method is suitable for the screening of very large databases of molecules against RNA and RNA-protein interfaces, such as those presented by the bacterial ribosome.     

Multicomponent synthesis of epoxy-tetrahydronaphthyridine and structural diversification by subsequent fragmentation

Three-component reaction of an α-isocyanoacetamide 7, an homoallylamine 8 and an aldehyde 9 in methanol at room temperature provides oxa-bridged tricycle 4 in good to excellent yield as a mixture of two separable diastereoisomers. In this one-pot multicomponent process, one C-N, one C-O and three C-C bonds are formed with concomitant creation of five asymmetric centers and three rings. Fragmentation of epoxy-tetrahydronaphthyridine 4 affords differentially substituted 5,6,7,8-tetrahydro-1,7-naphthyridine (5, 6) depending on the reaction conditions, providing thus additional structural diversity. A one-pot three-component synthesis of 5,6,7,8-tetrahydro-1,7-naphthyridine (6) from 7, 8 and 9 is also documented.     

High-Throughput Preparation and Machine Learning Screening of a Blue-Phase Liquid Crystal Based on Inkjet Printing

Blue-phase liquid crystal (BPLC) is considered as the next-generation liquid crystal display material, but its practical application is seriously affected by a narrow temperature range and a long research period. In this paper, we used inkjet printing technology to prepare BPLC materials with high throughput, and try to use machine vision technology to test BPLC with high throughput. The “standard curve method” for establishing each printing channel and the “vector matching method” for searching the chromaticity value of the minimum distance were proposed to improve the accuracy of inkjet printing BPLC materials. For a large number of sample-phase images, we propose a machine learning method to identify the liquid crystal phase. In this paper, for the first time, the high-throughput preparation and high-throughput detection of 1080 BPLC samples with five common components by a comprehensive experimental method has been successfully realized. The results are helpful to improve the research efficiency of blue-phase materials and provide a theoretical basis and practical guidance for rapid screening of multi-component BPLC materials.     

修正二面角散射模型的改进四分量分解

提出了一种面向极化合成孔径雷达数据的改进四分量分解方法.针对极化分解中体散射过高估计问题,改进极化分解使用分布二面角散射模型替代四分量分解原相干偶次散射模型,并引入归一化圆相关系数以实现分解.将改进极化分解运用到奥伯法芬霍芬(Oberpfaffenhofen)地区的实验合成孔径雷达(Experimental Synthetic Aperture Radar,ESAR)的全极化机载L波段数据和北京地区的先进陆地观测卫星L波段相控阵合成孔径雷达(the Phased Array Lband SAR sensor of Advanced Land Observing Satellite,ALOS PALSAR)的全极化星载数据,通过负功率像素、地物散射分量的对比,以及分解结果和光学图像的比对三个方面说明了改进极化分解的有效性.改进极化分解能够有效降低体散射分量,减少负功率像素个数,以及正确获得45°建筑的散射机制.     

认知无线电网络中次用户平均吞吐量的优化

协作频谱感知的认知无线电网络中,已有研究表明增加参与协作频谱感知的次用户数量能够提高感知性能,进而提高信道吞吐量。然而,由于信道容量的限制,不断增加参与协作感知的次用户数量并不会使信道吞吐量无限提高,反而会使次用户平均可获得的吞吐量不断降低。针对上述问题,该文以次用户平均吞吐量为优化目标,证明多信道条件下,对于任意给定的融合参数,次用户的平均吞吐量是感知时间的凸函数,并提出交叉迭代算法进行2维优化。仿真结果表明,当信噪比为-10 dB时,次用户使用交叉迭代算法获得的平均吞吐量较已有算法可提高20%以上。     

方势阱中束缚态粒子能级的数值方法和波函数的图示

用数值方法求出了一维有限深不对称方势阱中束缚态粒子的能级和归一化波函数及其图示,所得结果在势阱深度趋于无穷大时与无限深势阱的结果一致.     

无线Mesh网络中网络编码的文件共享模型

网络编码的基本思想是网络节点不仅参与数据转发,还参与数据处理,可大幅提高网络性能。传统文件传输系统存在文件分发时间的"瓶颈"问题,为此,提出一种在无线Mesh网络中网络编码的简化文件共享模型,采用理论分析和实验仿真的方法,研究节点间的4种合作机制。结果表明,在总分发时间上,基于网络编码转发机制比无网络编码的转发机制平均减少11.67%,显著地降低了文件传输系统的分发时间,从而提高了网络的吞吐量。     

基于微流控技术的细胞水平高通量药物筛选系统的研究进展

药物筛选是新药研发的关键步骤,创新药物的发现需要采用适当的药物作用靶点对大量化合物样品进行筛选.高通量筛选系统能够实现数千个反应同时测试和分析,大大提高了药物筛选的实验规模和效率.其中基于细胞水平的高通量药物筛选系统因为更加接近人体生理条件,成为主要的筛选模式.而目前发展成熟的高通量细胞筛选系统主要基于多孔板,存在细胞...     

stk: A python toolkit for supramolecular assembly

A tool for the automated assembly, molecular optimization and property calculation of supramolecular materials is presented. stk is a modular, extensible and open‐source Python library that provides a simple Python API and integration with third party computational codes. stk currently supports the construction of linear polymers, small linear oligomers, organic cages in multiple topologies and covalent organic frameworks (COFs) in multiple framework topologies, but is designed to be easy to extend to new, unrelated, supramolecules or new topologies. Extension to metal–organic frameworks (MOFs), metallocycles or supramolecules, such as catenanes, would be straightforward. Through integration with third party codes, stk offers the user the opportunity to explore the potential energy landscape of the assembled supramolecule and then calculate the supramolecule's structural features and properties. stk provides support for high‐throughput screening of large batches of supramolecules at a time. The source code of the program can be found at https://github.com/supramolecular-toolkit/stk . © 2018 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.