新型杯[4]芳烃衍生物的合成及其对镧系金属离子的识别研究

超分子化学是与材料化学、信息科学和生命科学等学科紧密相关的一门交叉学科, 近年来得到了人们越来越多的关注. 分子识别是超分子化学的核心研究内容之一, 也是生命体系中普遍存在的现象. 目前分子识别的主体化合物有3代: 冠醚、 环糊精和杯芳烃. 杯芳烃因具有空腔大小可调、构象可变换、易于化学修饰和既是离子受体又是分子受体等特点, 而成为近年来的研究热点.     

《理论计算电化学》专辑序言

电化学是一门古老的科学,有着悠久、光辉的历史. 近年来,能源、环境等问题在世界范围内被大众广泛认识且越来越受到各国政府的重视,很多重要的能源体系和过程,如能量转化和存储、太阳能利用等,都是属于电化学所研究的范畴. 因此,电化学这门学科在近年来迸发出新兴的活力.     

探索介尺度科学:从新角度审视老问题

本文介绍了国家自然科学基金委员会重大研究计划"多相反应中的介尺度机制及调控"的立项背景、聚焦的科学问题,以及该计划对化学工程的发展和介尺度科学的形成可能产生的影响.研究认为,介于分子/原子和宏观材料之间的物相或表界面结构及介于颗粒(气泡、液滴)和单元化工设备之间的非均匀结构是实现物质转化工艺过程定量设计、放大、优化和调控的瓶颈问题.这两个介尺度问题及其跨层次的关联是当代化学工程科学的核心,这些问题的解决将大大促进化学工程及相关学科由经验向量化过渡,并为逐步形成具有学科交叉特色的介尺度科学作出贡献.     

Fc@DWNTs修饰电极对多巴胺的电催化研究

生物纳米电分析是当今电分析科学领域研究的前沿及发展方向.碳纳米管豆荚结合了被填充的分子和碳纳米管两者的优势,其电化学性质及在传感器构筑方面的研究引起了电化学家们的广泛关注.     

手性催化与合成中的一些凝聚态化学问题

凝聚态化学作为一门研究化学反应中凝聚态物质的科学,最近引起了化学界的广泛关注。从手性化学角度出发,本文列举了近年来手性催化与合成中的一些凝聚态化学现象,分类介绍了不对称催化反应中不同类型的凝聚态物质,并通过列举实例分析讨论了凝聚态物质的具体组成、层次结构等因素对反应的催化活性、对映及区域选择性控制影响,以望能引起业界对凝聚态科学的关注,启发更多学者从凝聚态化学角度思考有机化学反应本质并解决相关问题,完善凝聚态科学体系。     

冰雪中有机污染物的环境光化学行为

冰雪是一类重要且普遍的环境介质,冰雪环境光化学是一门新兴的学科,相关研究方兴未艾.冰雪中有机污染物的光化学行为被广泛关注,其转化动力学、影响因素、转化产物等研究水平持续提升,模型化合物的种类数量和复杂程度也在增加.本文通过总结冰雪环境光化学最新进展,介绍了冰雪中典型有机污染物的光化学转化动力学与反应路径,评述了溶解性物...     

对中学化学实验教学的实证探索和理性思考

"化学是一门以实验为基础的学科",这历来是化学同仁们信奉的经典;"理论为本,实践为源",这同样是没有争议的治学之道.著名化学家门捷列夫讲过:"科学的威力和力量在于无数的事实中;而科学的目的在于概括这些事实,并把它们提高到原理的高度".     

化学化工中结构的多层次和多尺度研究方法

多尺度的术语现在被广泛地使用 ,例如Ｖｉｌｌｅｍａｕｘ[1] 提出计算化学工程的多尺度应用 ,Ｌｅｒｏｕ[2 ] 和Ｎｇ的文章“化学反应工程 ,研究多目标任务的多尺度方法”等 ,但不同学者所认同的“尺度”的含义可能并不相同。对于从事化学和化工的人来说 ,传统上最重视的是结构、性能和制备的关系。因此 ,我们最关注的应是结构的尺度 ,或具有一定有序结构的单元的尺度。有序结构具有多层次 ,可按尺度大致区分为以下几种。　　 ( 1 )微观结构 (前纳米 ) :例如分子结构、晶胞结构。图 1是维生素Ｃ的分子结构 ,图中所标尺度是 0 .1ｎｍ ,维生素…     

封面说明

<正>化学工程学科是一门工具性学科.其从根本上解决物质转化过程的量化、设计、放大和调控等瓶颈问题,建立物质组成-结构-性质关系的系统关联,设计、合成各种功能的产品,拓展过程工业的产业链,推进过程工业的基础科学向分子层次、介观层次和生态系统层次扩展.随着传统化学工业产业结构的调整和以生物、纳米、信息和材料为代表的高新技术产业的迅速发展,以"三传一反"为核心基础的化学工程科学正在向更为宏观的过程生态系统和更为微观的原子/分子和纳微尺度延伸,并致力于建立跨尺度的统一理论体系和方法,已取得重大创新和突破.这是化学工程     

前言

放射化学是研究放射性物质及其辐射效应的一门化学分支学科。现代放射化学主要包括核能放射化学、环境放射化学、放射性药物化学、放射分析化学、放射性元素化学及核化学等。 放射化学是19世纪末随着放射性和放射性核素的发现而诞生的一门学科。正由于核化学和放射化学的贡献, 发现了核裂变现象,从而开创了核科学时代的到来。近年来,核化学和放射化学的发展已经为国家安全、 社会和经济进步、 能源需求、人类健康、环境保护以及科学发展等做出了巨大贡献。例如在基础科学方面,与核物理学家合作将元素周期表扩展了近1/3,提出了锕系理论等。全世界现有能源的1/6来自核能, 全球具有一定规模的医院都设有核医。放射化学的特点表明,它不仅是一种重要的和不可取代的核方法,而且是一门极具生命力的前沿科学。放射化学的三大推动力是：国家需求, 基础研究, 学科交叉。它不仅蕴含着大量既有重要科学意义、又能满足国家重大需求的科学问题,而且与其他学科交叉,产生了许多新的学科生长点。     

Multiscale modeling of solvent extraction and the choice of reference state: Mesoscopic modeling as a bridge between nanoscale and chemical engineering

This article highlights current paradigms and challenges in modeling of lanthanides and actinides solvent extraction by lipophilic extractants. Within the multiscale approach, complex phenomena that occur in solvent systems can be rationalized at different length scales. Strengths and drawbacks of quantum and classical simulations, as well as mesoscopic modeling, are presented. In the multiscale modeling, the definition of standard states is of paramount importance because it dictates the amount of collective effects included within calculations. Mesoscopic modeling of the transfer and the aggregation free energies can be used to successfully predict properties of extraction systems at phenomenological scale and to assist chemical engineering of separation industry.     

Multiscale and megavariate monitoring of the process networked structure: M2NET

We present a process monitoring scheme aimed at detecting changes in the networked structure of process data that is able to handle, simultaneously, three pervasive aspects of industrial systems: (i) their multivariate nature, with strong cross‐correlations linking the variables; (ii) the dynamic behavior of processes, as a consequence of the presence of inertial elements coupled with the high sampling rates of industrial acquisition systems; and (iii) the multiscale nature of systems, resulting from the superposition of multiple phenomena spanning different regions of the time‐frequency domain. Contrary to current approaches, the multivariate structure will be described through a local measure of association, the partial correlation, in order to improve the diagnosis features without compromising detection speed. It will also be used to infer the relevant causal structure active at each scale, providing a fine map for the complex behavior of the system. The scale‐dependent causal networks will be incorporated in multiscale monitoring through data‐driven sensitivity enhancing transformations (SETs). The results obtained demonstrate that the use of SET is a major factor in detecting process upsets. In fact, it was observed that even single‐scale monitoring methodologies can achieve comparable detection capabilities as their multiscale counterparts as long as a proper SET is employed. However, the multiscale approach still proved to be useful because it led to good results using a much simpler SET model of the system. Therefore, the application of wavelet transforms is advantageous for systems that are difficult to model, providing a good compromise between modeling complexity and monitoring performance. Copyright © 2015 John Wiley & Sons, Ltd.     

Multiscale Lagrangian fluid dynamics simulation for polymeric fluid

We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the multiscale simulation approach incorporating Lagrangian particle fluid dynamics technique (the modified smoothed particle hydrodynamics) with stochastic coarse‐grained polymer simulators (the dumbbell model). We have confirmed that our approach is well in agreement with the macroscopic results obtained by a constitutive equation corresponding to the dumbbell model, and observed that microscopic thermal fluctuation appears in macroscopic fluid dynamics as dispersion phenomena. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 48: 886–893, 2010     

高温熔体表面张力测量方法的进展

高温熔体表面现象在冶金、化工、熔盐和材料科学等领域十分普遍。测量高温熔体表面张力有着重要的意义。本文评述了高温熔体表面张力的测量原理和方法。并简述了当前关于高温熔体表面现象以及相关的微重力科学的研究进展。     

Applications of electrokinetic phenomena in materials science

The discovery of electrokinetic phenomena by Reuss in 1808 and further investigations that gave rise to the concept of the electrical double layer have played an important role in the understanding of colloidal stability. Electrokinetic phenomena are a family of effects in which a liquid moves tangentially to a charged surface. Well-known phenomena of this kind are electrophoresis, electro-osmosis, streaming potential, and sedimentation potential. A review of parameters involved in the electrochemistry of suspensions is made. The practical applications of these phenomena have become widespread in a broad range of research fields such as biomaterials, biofilms, electrokinetic waste remediation, membranes, nuclear and fossil-fired power plants, adhesive and sealant science, and concrete science. The purpose of this paper is to provide an overview of electrokinetic phenomena and their application to surface modification and characterization in a large number of research fields such as corrosion and protection processes, environmental remediation (soil and sediments, transport processes, inorganic pollutants, solid particle surfaces, filter membranes, and biosorption phenomena), cement-based systems, and biological systems.     

Multiscale description of polymeric foam behavior: A new approach based on discrete element modeling

The mechanical behavior of polymeric foams depends on several parameters, such as temperature, material density, and strain rate. The studied foams are multiscale materials; agglomerated beads (bead scale is millimetric) are composed of microscopic closed cells (a few tens of microns). The response of the material to dynamic loading consists of three regions: an elastic phase, a plastic phase, and densification. The first part of this work has been the identification of the behavior of these multiscale foams in terms of density and strain rate. Some results are presented in this paper. From these first dynamic results, the second step has been the observation and the analysis of the physical phenomena initiated during the yield plateau. Buckling of the bead and cell wall and strong damage localization were studied with several devices and techniques such as high-speed camera, SEM, and microtomography. The final objective is the development of a model adapted to the multiscale structure of the foam. The first step of this numerical approach consists in the modeling of the microstructure. Due to the microscopic discrete aspect of the foam, a Discrete Element Model has been developed to study the relationship between microscopic properties and the macroscopic behavior of foam. Published in Russian in Vysokomolekulyarnye Soedineniya, Ser. A, 2008, Vol. 50, No. 6, pp. 1037–1050. This article was submitted by the authors in English.     

Superhydrophobic surfaces and emerging applications: Non-adhesion,energy, green engineering

This paper provides a review of superhydrophobicity and related phenomena (superoleophobicity, omniphobicity, self-cleaning) induced by surface micro- and nanostructuring. The classical approaches to superhydrophobicity using the Young, Wenzel, and Cassie–Baxter models for the contact angle (CA) are presented. After that, the issues that are beyond the Wenzel and Cassie–Baxter theories are discussed, such as multiscale effects, 1D vs. 2D interactions, the effects of contact line, size of roughness details, curvature, and CA hysteresis dependence on roughness. New potential applications of superhydrophobicity are reviewed, such as new ways of energy transition, antifouling, and environment-friendly manufacturing.     

Coarse-grained force field for the nucleosome from self-consistent multiscaling

A coarse-grained simulation model for the nucleosome is developed, using a methodology modified from previous work on the ribosome. Protein residues and DNA nucleotides are represented as beads, interacting through harmonic (for neighboring) or Morse (for nonbonded) potentials. Force-field parameters were estimated by Boltzmann inversion of the corresponding radial distribution functions obtained from a 5-ns all-atom molecular dynamics (MD) simulation, and were refined to produce agreement with the all-atom MD simulation. This self-consistent multiscale approach yields a coarse-grained model that is capable of reproducing equilibrium structural properties calculated from a 50-ns all-atom MD simulation. This coarse-grained model speeds up nucleosome simulations by a factor of 10(3) and is expected to be useful in examining biologically relevant dynamical nucleosome phenomena on the microsecond timescale and beyond.