智能材料研究进展及其在高分子领域的应用

本文介绍了智能材料的发展史,设计原理、合成方法及几种最新型的智能材料,并着重了智能化在高分子材料领域的最新应用。     

节能高分子材料在建筑领域的应用研究进展

介绍了节能高分子材料在建筑领域的应用研究进展。发泡聚苯乙烯板的制备过程中加入改性二氧化硅凝胶、膨润土与氯化聚乙烯可以得到密度较低、泡孔稳定的高抗压发泡聚苯乙烯板。由聚酯多元醇与聚醚多元醇并添加阻燃剂等助剂配制的组合聚醚多元醇与多苯基多亚甲基多异氰酸酯反应可以制备高阻燃低温发泡门窗穿条用聚氨酯泡沫。采用三聚氰胺异氰酸酯对热固性酚醛树脂进行化学改性可以改善酚醛泡沫的保温性能和阻燃性能。采用冠醚二醛对酚醛树脂进行改性可以提高酚醛树脂凝胶材料的耐热性能。粉末状石蜡、粉末状高密度聚乙烯中添加纳米级可膨胀石墨、氢氧化镁和氢氧化铝粉末可以制备建筑外墙用阻燃定形相变材料。     

分子模拟技术在高分子领域的应用

对分子模拟技术及其应用领域进行了论述,重点阐明了分子模拟技术在高分子领域的应用,并提出了加强在科研开发中应用分子模拟技术的力度     

高分子在医药领域的应用

较为详细地论述了高分子材料在药用辅料、生物制药、药物载体、基因载体中的应用现状，展望了新医用高分子材料对医药高新技术发展的推动。     

阻燃高分子材料的研究进展及其在工程领域的应用

综述了阻燃高分子材料的制备方法以及在建筑、汽车等工程领域中的应用。本征型阻燃高分子材料通常采用分子设计的方法制备,以小分子单体为结构单元直接引入到聚合物主链或侧链中;添加型阻燃高分子材料利用阻燃剂与聚合物母料共混,从而赋予高分子材料优异的阻燃特性;在众多阻燃剂中,复合型阻燃剂各组分之间的协同作用使其具有优异的阻燃性能,所制高分子材料的阻燃性能也得到有效改善。通过对高分子材料改性,可制备出难燃或不燃的高分子材料,从而实现在建筑、汽车等领域中的应用。     

阻燃高分子材料的研究进展及其在工程领域的应用

高分子材料具有生产成本较低且吸水性能较好等优势,常被用于建筑工程施工过程中,且其应用越来越广泛。但高分子材料的阻燃性能,受到学界和业界的广泛重视。以阻燃高分子材料为主要的研究对象,探讨其目前在国内建筑工程领域的应用,并针对其分类进行详细的描述与分析。     

阻燃高分子材料研究进展及其在建筑工程领域中的应用

介绍了阻燃高分子材料在建筑工程领域的应用,并对近年来阻燃高分子材料的研究进展进行了综述。应用在建筑工程领域的高分子材料主要有通用塑料和工程塑料两大类。其中,通用塑料以聚烯烃为主,其阻燃改性的主要手段为掺杂改性;工程塑料种类繁多,包括聚氨酯、环氧树脂、聚酯等,这类阻燃高分子材料主要是以本征改性为主。无论是掺杂改性,还是本征改性,高分子材料在有机或无机阻燃元素或阻燃剂的作用下,其阻燃性能均可得到明显改善。     

受阻酚类抗氧剂在高分子领域的研究进展

综述了受阻酚类抗氧剂的种类及其抗氧化作用机理、抗氧化效率的影响因素,并展望了受阻酚类抗氧剂的发展趋势。目前,受阻酚类抗氧剂主要向高稳定性、高抗氧化效率及环境友好的目标发展。提高硫代受阻酚类抗氧剂的相对分子质量及合成反应型硫代受阻酚类抗氧剂将成为研究重点。单酚类抗氧剂与超细粉体接枝将成为重点研究方向。改变抗氧剂骨架结构,简化合成工艺,降低成本,提高与基体的相容性及抗氧化效率将成为多酚类抗氧剂的研究重点。     

高分子材料在生物医学领域的应用

从人体功能替代或修复用高分子材料，药用高分子材料，高分子医疗器材及制品三个方面，详细阐述了高分子材料在生物医学领域的应用，同时对我国生物医用高分子材料未来的发展趋势进行了展望。     

高分子材料在家居设计领域的应用

现代的家居设计中,有创造性的成果往往与材料的发展密切相关,高分子材料如玻璃钢,芳纶,聚甲基丙烯酸甲酯,聚氯乙烯,聚碳酸酯,聚乙烯在这一领域有着广泛的应用。同时高分子材料具有可塑性,色彩丰富绚丽,成本低廉,可仿制其他材料的性能,防水防锈,大多可回收,可再生等优点。本文通过分析上述高分子材料在家居设计领域的应用优势,更好地研究家居设计领域的新材料性能。     

基于分子动力学的橡胶聚合物计算机辅助设计方法

聚合物分子设计的关键步骤是得到能够满足多种性质要求的重复单元结构。作为化学产品工程中的新型发展手段，计算机辅助分子设计(CAMD)技术可以通过基团贡献法生成满足约束条件的聚合物重复单元结构，分子动力学(MD)技术则可以在微观层面上进行计算机实验模拟系统性质。建立了聚合物的CAMD-MD通用设计方法，并进行轮胎橡胶聚合物的分子设计，首先基于基团贡献法进行重复单元的设计；其次，利用层次分析法确定多性质权重排名，并基于分子动力学方法探究候选结构的性质；最后将方法应用于实际橡胶结构中，模拟得到聚能密度、密度、玻璃化转换温度和热导率性质，验证了方法的可行性。     

A computer-aided molecular design framework for crystallization solvent design

One of the key decisions in designing solution crystallization processes is the selection of solvents. In this paper, we present a computer-aided molecular design (CAMD) framework for the design and selection of solvents and/or anti-solvents for solution crystallization. The CAMD problem is formulated as a mixed integer nonlinear programming (MINLP) model. Although, the model allows any combination of performance objectives and property constraints, in the case studies, potential recovery was considered as the performance objective. The latter, needs to be maximized, while other solvent property requirements such as solubility, crystal morphology, flashpoint, toxicity, viscosity, normal boiling and melting point are posed as constraints. All the properties are estimated using group contribution methods. The MINLP model is then solved using a decomposition approach to obtain optimal solvent molecules. Solvent design and selection for two types of solution crystallization processes namely cooling crystallization and drowning out crystallization are presented. In the first case study, the design of single compound solvent for crystallization of ibuprofen, which is an important pharmaceutical compound, is addressed. One of the important issues namely, the effect of solvent on the shape of ibuprofen crystals is also considered in the MINLP model. The second case study is a mixture design problem where an optimal solvent/anti-solvent mixture is designed for crystallization of ibuprofen by the drowning out technique. For both case studies the performance of the solvents are verified qualitatively through SLE diagrams.     

液晶高分子分子设计及合成方法的研究进展

综述了液晶高分子(LCP)分子设计的一般原则及其合成方法。着重介绍了热致主链型LCP、溶致主链型LCP及侧链LCP的分子设计与合成技术,并列举了国内外各种类型LCP的合成研究先例。     

高分子溶液中分子模拟技术的研究进展

综述了近年来高分子溶液领域的分子模拟研究进展。介绍了国内外研究者基于分子动力学法(MD)和蒙特卡洛(MC)法对高分子溶液的相形为,溶解动力学性质以及流变性质的模拟。同时还介绍了利用分子模拟技术对高分子溶液进行的一些新的研究方向。     

聚合物共混相容性分子模拟进展

从分子模拟角度介绍如何模拟聚合物共混物相容性的方法,引入了溶解度参数和玻璃化温度。概括叙述了用分子模拟方法研究聚合物共混相容性的现状及应用,对分子模拟发展趋势作了展望。     

Challenges and opportunities in computer-aided molecular design

In this paper, the significant development, current challenges and future opportunities in the field of chemical product design using computer-aided molecular design (CAMD) tools are highlighted. With the gaining of focus on the design of novel and improved chemical products, the traditional heuristic based approaches may not be effective in designing optimal products. This leads to the vast development and application of CAMD tools, which are methods that combine property prediction models with computer-assisted search in the design of various chemical products. The introduction and development of different classes of property prediction methods in the overall product design process is discussed. The exploration and application of CAMD tools in numerous single component product designs, mixture design, and later in the integrated process-product design are reviewed in this paper. Difficulties and possible future extension of CAMD are then discussed in detail. The highlighted challenges and opportunities are mainly about the needs for exploration and development of property models, suitable design scale and computational effort as well as sustainable chemical product design framework. In order to produce a chemical product in a sustainable way, the role of each level in a chemical product design enterprise hierarchy is discussed. In addition to process parameters and product quality, environment, health and safety performance are required to be considered in shaping a sustainable chemical product design framework. On top of these, recent developments and opportunities in the design of ionic liquids using molecular design techniques have been discussed.     

Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

聚合离子液体的研究进展

随着对离子液体研究的深入,离子液聚合物IF成为新的研究热点.简单综述了近年来聚合离子液的合成方法,主要包括自由基引发聚合、辐射聚合以及与其他物质共聚等.其中,自由基引发聚合操作简便,易于监测,是目前制备聚合离子液体的常用方法.     

Databases for computer-aided process plant design

The needs of a database system for computer-aided process plant design are matched with anticipated developments in software and hardware. An adaptive, distributed database using a universal data model functioning on a loop network of mini- or midi-computers is proposed.