摘要
作为一门新兴的交叉学科,材料化学工程科学内涵的进一步凝练和方法论的建立显得十分重要和迫切。介观尺度下界面流体的研究对于材料化学工程具有重要意义,材料化学工程的科学内涵在于通过认识介观尺度下界面处流体行为来'认知'材料,以期建立材料结构、性能(应用)与制备(生产)三者之间的关系。其中,弄清介观尺度下复杂作用和复杂结构对界面流体行为的影响,是'认知'材料的关键。分子模拟技术作为单因素遴选介观尺度各影响因素的有效手段,在实际应用中存在两大难点:如何同时获得界面流体反应和传递两个方面的信息;如何实现分子层面认识在材料应用层面的转化。基于此,初步讨论了材料化学工程研究方法的发展趋势。
As an emerging inter-discipline,it is urgent to study the scientific connotation and research method of material-oriented chemical engineering（MCE）.Advanced materials with novel nanostructure and larger surface area are developed to solve the critical problems in resource,energy and environment.The unique behavior of confined interfacial fluids is recognized to be important to the performance of these advanced materials.We first illustrated the significance of the confined interfacial fluid behavior on mesoscale and preliminary discussed the scientific connotation of MCE.The scientific connotation was to ＂understand＂ materials through the interfacial fluid behavior,and then to establish the relationship among material structure,performance（applications）and preparation（production）.The complex structures and interactions on mesoscale made the interfacial fluid behavior very complicated,and the key to understanding materials was evaluation of the influence of complex inter-actions and complex structures on interfacial fluid behavior.Furthermore,molecular simulation could be an effective tool for the analysis of factors that influence interfacial fluid behavior.There were two difficulties in the present study.One was how to simultaneously simulate transport behavior and chemical reactions.The other was how to translate molecular information on mesoscale into advanced material application on macroscale.Based on the two key points,the trend of research method was discussed.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2013年第1期148-154,共7页
CIESC Journal
基金
国家重点基础研究发展计划项目(2013CB733500)
国家自然科学基金重点项目(20736002)
国家自然科学基金项目(20706029
20736002
20706019
20876073
21206070)
中国博士后科学基金项目(20110491407)~~
关键词
介观尺度
界面
受限流体
材料化学工程
分子模拟
mesoscale
interface
confined fluids
material-oriented chemical engineering
molecular simulation
