溶剂对分子印迹聚合物分子识别能力的影响：实验研究与计算量子化学分析

以茶碱为印迹分子，甲基丙烯酸为功能单体，二甲基丙烯酸乙二醇酯为交联剂，以氯仿、二甲基亚砜和四氢呋喃为溶剂，合成了分子印迹聚合物并测定了其对茶碱分子的识别能力，实验结果显示，在氯仿中合成的MIPs的分子识别性能最佳.综合Scatchard分析吸附行为、¹H NMR测定氢键以及量子化学中的密度泛函计算印迹分子和单体分子的溶剂化能等方法，研究聚合反应的溶剂体系对于印迹聚合物分子识别能力的影响及其作用机制.计算结果显示：采用与印迹分子和单体相互作用力较弱的溶剂体系所合成的印迹聚合物具有较高的分子识别性能.这与¹H NMR分析结果和吸附测定实验结果具有一致性.上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用.     

超分子化学与环糊精

超分子化学是上世纪八十年代末兴起的一门新兴边缘学科,它的发展为各个学科的研究和新技术、新材料的研发开拓了一个崭新的领域。环糊精是超分子化学的重要研究内容之一。本文对环糊精的来源和分子结构特点作了简单介绍,论述了环糊精及其衍生物任超分子化学领域中的地位和作用,显示出超分子化学及环糊精研究和应用的无限潜力。     

分子模拟技术在壳聚糖功能材料开发和应用中的研究进展

壳聚糖因其优良的生物相容性、可再生性、生物降解性以及絮凝、吸附性而被广泛应用于医药、能源、环保等领域。随着统计力学和计算机科学的快速发展,应用分子模拟研究壳聚糖材料的开发和应用已成为热点。本文综述了近年来分子模拟技术在该领域的研究进展,归纳了分子模拟的基本方法及特点,详述了以量子化学为基础的分子模拟软件Materials Studio在壳聚糖研究中的常用模块以及应用。在此基础上,介绍了利用分子模拟对壳聚糖分子结构、微观反应机理、相容性的分析与预测,以及壳聚糖在生物医用材料、燃料电池、缓蚀剂、水处理应用领域的分子模拟研究进展,总结分析了分子模拟方法在壳聚糖功能材料开发和应用中的优势以及在微观机理探索方面的不足,提出了采用多尺度模拟、与机器学习相结合等提高模拟结果准确性和计算速度的研究方法,为未来设计开发新型壳聚糖材料提供新的思路。     

新的分子热力学模型及其应用(Ⅰ)——一种新的分子径向分布函数表达式的提出及其检验

根据液体的性质、实验现象及统计力学原理,根据总相关函数h(r)与阻尼振动之间存在的相似性,经过分析和数学处理得到了非电解质溶液径向分布函数表达式.应用该式于LJ流体、液态氩以及二元混合溶液体系,计算结果与文验、计算机模拟结果吻合较好.     

单体对分子印迹聚合物分子识别能力的影响：量子化学计算与实验研究

采用密度泛函方法计算功能单体与印迹分子的结合能,以与目标分子结合能最大的单体分子来合成分子印迹聚合物.为此,以茶碱为印迹分子,氯仿为溶剂,首先计算了茶碱与甲基丙烯酸、丙烯酰胺和三氟甲基丙烯酸的结合能,其强度顺序为：三氟甲基丙烯酸 > 甲基丙烯酸 > 丙烯酰胺.然后以茶碱为印迹分子、氯仿为溶剂、二甲基丙烯酸乙二醇酯为交联剂,分别采用上述3种单体合成分子印迹聚合物并测定了其分子识别能力,实验结果和量子化学计算结果具有一致性.最后,采用1H NMR考察了茶碱和上述3种单体之间的氢键作用,揭示出二者相互作用的内在机制.研究结果表明量子计算方法可以应用于合成分子印迹聚合物时单体的选择.     

分子模拟与化学工程

从分子水平来研究化工过程及产品的开发和设计是21世纪化学工程的一个重要方向.综述了计算机分子模拟中的MonteCarlo分子模拟和分子动力学模拟两种方法及其在化工中的应用,涉及分子模拟在建立状态方程和研究分子微观结构、相界面、扩散性质等方面的应用进展.指出分子模拟对化学工程的基础研究、工艺过程以及新产品开发将发挥巨大作用.     

应用分子模拟求取流体化学势的新途径

提出了分子模拟中求取流体化学势的新途径——参考试验粒子方法、通过适当选择参考试验粒子,避免了试验粒子的插入操作和计算,同时解决了移出粒子方法在Metropolis取样构型中难以得到正确结果的缺陷.应用该方法对ρσ~3=0.5和 0.65的硬球流体以及kT/ε=1.2时ρσ~3=0.65、0.70、0.80、0.90的Lennard-Jones流体的研究结果表明,该方法具有收敛快、计算量小和精度高的优点.     

环境纳米材料及其生态风险

21世纪前后,近代生物分子学与纳米技术的进展推动着环境科学与技术向超微层次发展,形成环境分子科学与环境纳米技术两个新的研究领域,集中在分子和纳米尺度探讨环境污染的社会影响与生态、健康效应。纳米技术生产出形形色色的新产品已遍布各种现代工业和社会生活,它们的应用材料和废弃物不断进入自然和人居环境,据统计目前仅在日常生活用品中的纳米材料制品就已有500余种。     

网上仪器展隆重推出“新品发布”栏目

科学仪器近些年的发展无论是在全球还是在中国均可以称得上是日新月易，一日千里。一方面，随着应用领域的不断拓展，仪器已从最初单纯地为工业控制和科学研究服务发展到与普通百姓的生活息息相关；而像生命科学、纳米科学、超分子科学等前沿学科发展的客观需求又进一步促使前人传统的仪器理论不断为后人所突破。与仪器相关的新工艺、新技术、新材料大量涌现；另一方面，随着仪器市场的进一步细分，行业专用仪器、在线仪器也已成为仪器新产品中的一道亮丽风景。     

欢迎订阅《现代科学仪器》双月刊

科学仪器近些年的发展无论是在全球还是在中国均可以称得上是日新月易，一日千里。一方面，随着应用领域的不断拓展，仪器已从最初单纯地为工业控制和科学研究服务发展到与普通百姓的生活息息相关；而像生命科学、纳米科学、超分子科学等前沿学科发展的客观需求又进一步促使前人传统的仪器理论不断为后人所突破。与仪器相关的新工艺、新技术、新材料大量涌现；另一方面，随着仪器市场的进一步细分，行业专用仪器、在线仪器也已成为仪器新产品中的一道亮丽风景。     

生物矿化及仿生矿化中的信息传递和转化

牙齿、骨骼、贝壳等生物矿物具有多级有序的结构和优异的力学性能,是生物矿化过程调控下的矿化结晶产物。生物矿化中的矿物与生物有机基质之间的界面分子识别和结晶调控策略为深入理解化学工程中的“信息传递和转化”范式提供了良好的学习素材。以生物矿化典型无机矿物磷酸钙和碳酸钙体系为例,从生物矿物-溶液界面结构、生物分子与矿物晶面的分子识别、矿物结晶调控三个层面综述了生物矿化的化学调控原理,并从信息传递和转化的化学工程范式出发,分析了生物矿化中分子工程和结晶调控策略。绿色高效的生物矿化过程调控策略有望应用于未来化学工程以解决目前面临的需求倍增和资源短缺的全球性问题。     

The triplet “molecular processes–product–process” engineering: the future of chemical engineering ?

Today chemical engineering has to answer to the changing needs of the chemical and related process industries and to meet the market demands. Being a key to survival in globalization of trade and competition, the evolution of chemical engineering is thus necessary. Its ability to cope with the scientific and technological problems encountered will be appraised in this paper. To satisfy both the markets requirements for specific end-use properties of products and the social and environmental constraints of the industrial-scale processes, it is shown that a necessary progress is coming via a multidisciplinary and a time and length multiscale approach. This will be obtained due to breakthroughs in molecular modelling, scientific instrumentation and related signal processing and powerful computational tools. For the future of chemical engineering four main objectives are concerned: (a) to increase productivity and selectivity through intelligent operations via intensification and multiscale control of processes; (b) to design novel equipment based on scientific principles and new methods of production: process intensification; (c) to extend chemical engineering methodology to product focussed engineering, i.e. manufacturing and synthesizing end-use properties required by the customer, which needs a triplet “molecular processes–product–process” engineering; (d) to implement multiscale application of computational chemical engineering modelling and simulation to real-life situations, from the molecular scale to the overall complex production scale.     

炭分子筛表征现状

综述了国内外评价炭分子筛的主要方法,分析了炭分子筛的孔隙结构及表面化学性质对吸附分离性能的影响规律,讨论了不同吸附理论模型在表征炭分子筛性能方面的优势与不足,展望了利用CO2,N2等探针分子的吸附等温线表征炭分子筛结构的可行性。     

Surface modification of cellulose nanocrystals towards new materials development

Cellulose nanocrystals (CNCs) are a kind of sustainable nanoparticle from biomass, which are widely used as reinforcing filler and assembly building block for high-performance composites and function materials including biomaterial, optics, and so forth. Here, their unique advantages in material applications were reviewed based on their rod-like morphology, crystalline structure, dimension-related effects, and multi-level order structure. Then, we focused on the molecular engineering of CNCs, including the structure and physicochemical properties of their surface, along with surface modification methods and steric effects. We further discussed the performance-improvement and functionalization methods based on multi-component complex systems, together with the effects of surface molecular engineering on the performance and functions. Meanwhile, methods of optimizing orientation in uniaxial arrays were discussed along with those of enhancing photoluminescence efficiency via surface chemical modification and substance coordination. In the end, we prospected the design, development, and construction methods of new CNCs materials.     

Olechemie – Chemieprodukte auf der Basis nachwachsender Rohstoffe

Oleochemistry – Chemical Products Based On Renewable Raw Materials . Because of the increasing demand of consumers and industry for “green” products, the importance of the oleochemistry will grow in the future. This paper shows that the modern oleochemistry has developed from ?soapboiling”? to a part of the chemical industry which requires all elements of chemical engineering. A wide and pretentious area of activities concerning unit operations and reaction technology is offered to the chemical engineer. The thermal sensitivity of raw materials and products results in high demands in the production process.     

Computer-aided evaluation and exploration of chemical spaces constrained by reaction pathways

The processes of molecular design and synthetic route selection are necessarily intertwined during discovery. Computational tools have been developed to facilitate synthesis planning, but in a discovery setting, finding a single route to a single molecule of interest may be less important than finding a route that enables rapid access to a library of analogs. Here, we demonstrate how we can estimate route “diversifiability” and use it as a criterion during route selection. We illustrate how the chemical space of synthetically accessible analogs is influenced by properties of alternative starting materials or constraints on their cost. Finally, we integrate these analyses with a synthesizability-constrained hit expansion workflow in a virtual screening pipeline for focused library expansion around putative hits to support molecular optimization. As medicinal chemistry and adjacent fields shift toward more autonomous design and synthesis of new molecules, it will be increasingly important to embed considerations of synthesizability into molecular design to ensure that computational recommendations are actionable.     

Product Design and Engineering in Chemical Engineering: Past,Present State,and Future

Product design and engineering (PDE), originally heralded as a new paradigm of chemical engineering, aims to define new and/or improved products based on customer needs and/or new technologies. A comprehensive discussion of PDE as a building block for chemical engineering education, research, and practice is still lacking, preventing a broader impact on academic and industry realities more and more concerned with the “knowledge economy”. The purpose of the present paper was to contribute to the mitigation of this gap by presenting the results of the EFCE Section Group PDE survey based on PDE academia and industry expert and practitioner feedback as well as on a literature review. Status and challenges of PDE are discussed and academic and industry perspectives are mapped.     

Among the trends for a modern chemical engineering,the third paradigm: The time and length multiscale approach as an efficient tool for process intensification and product design and engineering

To respond to the changing needs of the chemical and related industries in order both to meet today's economy demands and to remain competitive in global trade, a modern chemical engineering is vital to satisfy both the market requirements for specific nano and microscale end-use properties of products, and the social and environmental constraints of industrial meso and macroscale processes. Thus an integrated system approach of complex multidisciplinary, non-linear, non-equilibrium processes and phenomena occurring on different length and time scales of the supply chain is required. That is, a good understanding of how phenomena at a smaller length-scale relates to properties and behaviour at a longer length-scale is necessary (from the molecular-scale to the production-scales). This has been defined as the triplet “molecular Processes-Product-Process (3PE)” integrated multiscale approach of chemical engineering. Indeed a modern chemical engineering can be summarized by four main objectives: (1) Increase productivity and selectivity through intensification of intelligent operations and a multiscale approach to processes control: nano and micro-tailoring of materials with controlled structure. (2) Design novel equipment based on scientific principles and new production methods: process intensification using multifunctional reactors and micro-engineering for micro structured equipment. (3) Manufacturing end-use properties to synthesize structured products, combining several functions required by the customer with a special emphasis on complex fluids and solid technology, necessating molecular modeling, polymorph prediction and sensor development. (4) Implement multiscale application of computational chemical engineering modeling and simulation to real-life situations from the molecular-scale to the production-scale, e.g., in order to understand how phenomena at a smaller length-scale relate to properties and behaviour at a longer length-scale. The presentation will emphasize the 3PE multiscale approach of chemical engineering for investigations in the previous objectives and on its success due to the today's considerable progress in the use of scientific instrumentation, in modeling, simulation and computer-aided tools, and in the systematic design methods.