SpecPad: device‐independent NMR data visualization and processing based on the novel DART programming language and Html5 Web technology

SpecPad is a new device‐independent software program for the visualization and processing of one‐dimensional and two‐dimensional nuclear magnetic resonance (NMR) time domain (FID) and frequency domain (spectrum) data. It is the result of a project to investigate whether the novel programming language DART, in combination with Html5 Web technology, forms a suitable base to write an NMR data evaluation software which runs on modern computing devices such as Android, iOS, and Windows tablets as well as on Windows, Linux, and Mac OS X desktop PCs and notebooks. Another topic of interest is whether this technique also effectively supports the required sophisticated graphical and computational algorithms. SpecPad is device‐independent because DART's compiled executable code is JavaScript and can, therefore, be run by the browsers of PCs and tablets. Because of Html5 browser cache technology, SpecPad may be operated off‐line. Network access is only required during data import or export, e.g. via a Cloud service, or for software updates. A professional and easy to use graphical user interface consistent across all hardware platforms supports touch screen features on mobile devices for zooming and panning and for NMR‐related interactive operations such as phasing, integration, peak picking, or atom assignment. Copyright © 2017 John Wiley & Sons, Ltd.     

Evaluating impacts of fish stock enhancement and biodiversity conservation actions on the livelihoods of small‐scale fishers on the Beijiang River,China

Inappropriate development and overexploitation have seriously degraded aquatic resources in China. Stakeholders identified three fish stock enhancement and biodiversity conservation scenarios for the Beijiang River: S1, increased fish restocking; S2, no fishing season and habitat conservation; and S3, strict pollution control. Potential impacts of these actions on the livelihoods of fishers were evaluated using applied economic modeling. Baseline costs and benefits came from logbooks from 30 fishers and a survey of 90 households in three villages. The financial net benefit for a household was US$1583 (￥11,160) annually, representing a 142% and 387% return on capital and operating costs, respectively. Larger catches associated with S1 and S2 generated a net benefit of US$1651 and US$1822, respectively. Strict pollution control resulting in higher catches (+20%) and lower operating costs (?20%) would increase the net benefit by 15.9% to US$1835 annually. Pollution control would benefit other resource users and is a prerequisite for ecological restoration. Recommendations for Resource Managers

• Stringent pollution control measures are essential to conserve aquatic biodiversity and enhance the livelihoods of fishers but will require considerable public and private sector investment.
• Enhanced fish stocks in the Beijiang River could benefit poor livelihoods but may not be sufficient to lift households out of poverty, aged fishers require government assistance to diversify their livelihoods, access alternative urban employment, and survive with dignity.
• Adopting the economic modeling approach presented here could enable responsible authorities to simultaneously evaluate fish stock enhancement and biodiversity conservation options.
• Broader application of the approach presented here could help ensure small‐scale inland fisheries are managed sustainably and aquatic ecosystems are restored and protected by 2020, in line with Target 6 of the United Nations’ Convention on Biological Diversity Strategic Plan for Biodiversity.

     

准晶体的研究进展

准晶体是一种介于晶体和非晶体之间的固体。按照其准周期维数的分类方法分为一维、二维、三维准晶体,具有力学性能、电学性能和磁性能。利用其优良的性能特点,可将其应用于表面改性材料和结构材料增强相中。对准晶体的基础研究主要在其原子结构测定、形成因素、成分预测、单质组元的寻找和物理性质的有效调控等方面;而应用研究主要包括其薄膜技术和微纳米化的研究等。     

Hamaker 2: A Toolkit for the Calculation of Particle Interactions and Suspension Stability and its Application to Mullite Synthesis by Colloidal Methods

For modern processing of ceramics at the nanoscale, the influence of interparticle interactions in the suspended state becomes increasingly important. The Hamaker 2 program has been developed for the rapid prediction of these interactions, allowing us to gain important understanding of the often delicate balance of forces in ceramic powder suspensions. This article discusses the theoretical foundation of the implemented models and shows the benefit of this predictive approach applied to mullite production by colloidal methods.     

一种嵌入式软件逻辑覆盖测试方法研究

针对嵌入式软件测试覆盖率低的问题,本文提出了基于软件故障注入的逻辑覆盖测试方法,首先就嵌入式系统常用传感器建立故障模式库,设计了嵌入式软件故障注入系统;其次选取中间层作为故障注入点,研究基于VxWorks653嵌入式操作系统的故障注入实现方式,并通过分析故障信号在软件系统中的传播,提出优化测试用例的方法;最后通过实验验证了该方法可有效提高容错设计功能、冗余设计功能、故障检测功能测试的逻辑覆盖率;有助于提高嵌入式软件的可靠性。     

Integrating open‐source software applications to build molecular dynamics systems

Three open‐source applications, NanoEngineer‐1, packmol, and mis2lmp are integrated using an open‐source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open‐source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol‐a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real‐world research requirements and integrated to create a new capability. © 2014 Wiley Periodicals, Inc.     

吉林大学应用化学学科:理工兼备 特色发展

吉林大学应用化学学科始建于1986年,依托吉林大学化学学科深厚理论基础与学术优势,经过几代应用化学学科人的不懈努力,逐渐形成了“理工兼备”的学科特色。在吉林大学化学学科70华诞之际,回顾了应用化学学科的发展历程,着重介绍了应用化学学科在本科教学与专业特色、科学研究与平台建设、人才培养与社会服务等3个方面取得的成绩,以及今后发展的设想。     

Software tools for green and sustainable chemistry

In this review, we consider green chemistry metrics, related software tools, and the opportunities and challenges for their use in research laboratories. We provide an overview of state-of-the-art software designed both to aid researchers in planning and conducting chemical experiments and to assess sustainability of individual reactions and synthetic routes. The increasing digitalisation of research means that there is great opportunity for more extensive use of computational tools by synthetic chemists and for closer integration of green chemistry principles into the routine work of chemical laboratories. We discuss the scope for using software tools in the laboratory and assisting synthetic chemists in the adoption of green and sustainable chemistry approaches that are suitable for their specific purposes.