材料化学工程科学内涵及方法初探:从介观尺度界面流体行为出发认知材料

doi:10.3969/j.issn.0438-1157.2013.01.017

化工学报 ›› 2013, Vol. 64 ›› Issue (1): 148-154.DOI: 10.3969/j.issn.0438-1157.2013.01.017

材料化学工程科学内涵及方法初探:从介观尺度界面流体行为出发认知材料

朱育丹, 陆小华, 郭晓静, 吕玲红

南京工业大学材料化学工程国家重点实验室,江苏南京210009

收稿日期:2012-06-19 修回日期:2012-10-18 出版日期:2013-01-05 发布日期:2013-01-05
通讯作者: 陆小华
作者简介:朱育丹(1982—),女,博士。
基金资助:
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)。

Preliminary discussion on scientific connotation and research method of aterial-oriented chemical engineering:understanding materials based on confined interfacial fluid behavior on mesoscale

ZHU Yudan, LU Xiaohua, GUO Xiaojing, LV Linghong

State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing University of Technology, Nanjing 210009, Jiangsu, China

Received:2012-06-19 Revised:2012-10-18 Online:2013-01-05 Published:2013-01-05
Supported by:
supported by the National Basic Research Program of China (2013CB733500),the Key Project of National Natural Science Foundation of China (20736002), the National Natural Science Foundation of China (20706029,20736002,20706019,20876073,21206070) and China Postdoctoral Science Foundation (20110491407).

摘要/Abstract

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。

关键词: 介观尺度, 界面, 受限流体, 材料化学工程, 分子模拟

Abstract: 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.

Key words: mesoscale, interface, confined fluids, material-oriented chemical engineering, molecular simulation

中图分类号:

TQ02

朱育丹, 陆小华, 郭晓静, 吕玲红. 材料化学工程科学内涵及方法初探:从介观尺度界面流体行为出发认知材料[J]. 化工学报, 2013, 64(1): 148-154.

ZHU Yudan, LU Xiaohua, GUO Xiaojing, LV Linghong. Preliminary discussion on scientific connotation and research method of aterial-oriented chemical engineering:understanding materials based on confined interfacial fluid behavior on mesoscale[J]. CIESC Journal, 2013, 64(1): 148-154.

参考文献 26

[1]	Jin Wanqin(金万勤), Lu Xiaohua(陆小华),Xu Nanping(徐南平).Advances in Materials-oriented Chemical Engineering(材料化学工程进展)[M].Beijing:Chemical Industry Press, 2007:1-8
[2]	Xu Nanping(徐南平), Shi Jun(时钧).Progress in material-oriented chemical engineering of china[J].Journal of Chemical Industry and Engineering(China)(化工学报), 2003,54(4):423-426
[3]	Lu Xiaohua(陆小华).Thermodynamics and Molecular Simulation in Materials-oriented Chemical Engineering(材料化学工程中的热力学与分子模拟研究)[M].Beijing:Science Press, 2011:256
[4]	Li Hongzhong(李洪钟).Focus attention on structure, interface and multi-scale issues to open up new mileage of chemical engineering[J].The Chinese Journal of Process Engineering(过程工程学报), 2006,6(6):991-996
[5]	Sparreboom W, van den Berg A, Eijkel J C T.Transport in nanofluidic systems:a review of theory and applications[J].New J.Phys., 2010,12:015004
[6]	Bocquet L, Charlaix E.Nanofluidics, from bulk to interfaces[J].Chem.Soc.Rev., 2010,39(3):1073-1095
[7]	Batchelor G K.An Introduction to Fluid Dynamics[M].New York:Cambridge University Press, 1967:10
[8]	Huang L L, Shao Q, Lu L H, Lu X H, Zhang L Z, Wang J, Jiang S Y.Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes[J].Phys.Chem.Chem.Phys., 2006,8(33):3836-3844
[9]	Bhatia S K, Nicholson D.Hydrodynamic origin of diffusion in nanopores[J].Phys.Rev.Lett., 2003,90:016105
[10]	Hummer G, Rasaiah J C, Noworyta J P.Water conduction through the hydrophobic channel of a carbon nanotube[J].Nature, 2001,414(6860):188-190
[11]	Noskov S Y, Roux B.Importance of hydration and dynamics on the selectivity of the KcsA and NaK channels[J].J.Gen.Physiol., 2007,129(2):135-143
[12]	Kou R Q, Xu Z K, Deng H T, Liu Z M, Seta P, Xu Y Y.Surface modification of microporous polypropylene membranes by plasma-induced graft polymerization of alpha-allyl glucoside[J].Langmuir, 2003,19(17):6869-6875
[13]	Yu H Y, Hu M X, Xu Z K.Improvement of surface properties of poly(propylene)hollow fiber microporous membranes by plasma-induced tethering of sugar moieties[J].Plasma Process.Polym., 2005,2(8):627-632
[14]	Li Jinghai(李静海).Perspectives on chemical engineering in the 21st century[J].Journal of Chemical Industry and Engineering(China)(化工学报), 2008,59(8):1879-1882
[15]	Turner C H, Johnson J K, Gubbins K E Effect of confinement on chemical reaction equilibria: the reactions 2NO=(NO)2 and N2+3H2=2NH3[J]. J. Chem. Phys., 2001, 114(4): 1851-1859
[16]	Brutchey R L, Ruddy D A, Andersen L K, Tilley T D.Influence of surface modification of Ti-SBA15 catalysts on the epoxidation mechanism for cyclohexene with aqueous hydrogen peroxide[J].Langmuir, 2005,21(21):9576-9583
[17]	Chen C, Xu J, Zhang Q H, Ma H, Miao H, Zhou L P.Direct synthesis of bifunctionalized hexagonal mesoporous silicas and its catalytic performance for aerobic oxidation of cyclohexane[J].J.Phys.Chem.C, 2009,113(7):2855-2860
[18]	Ostuni E, Chapman R G, Holmlin R E, Takayama S, Whitesides G M.A survey of structure-property relationships of surfaces that resist the adsorption of protein[J].Langmuir, 2001,17(18):5605-5620
[19]	Calzolari A, Cicero G, Cavazzoni C, Di Felice R, Catellani A, Corni S.Hydroxyl-Rich beta-sheet adhesion to the gold surface in water by First-Principle simulations[J].J.Am.Chem.Soc., 2010,132(13):4790-4795
[20]	Wang D W, Li F, Fang H T, Liu M, Lu G Q, Cheng H M.Effect of pore packing defects in 2-D ordered mesoporous carbons on ionic transport[J].J.Phys.Chem.B, 2006,110(17):8570-8575
[21]	Wang D W, Li F, Liu M, Lu G Q, Cheng H M.3D aperiodic hierarchical porous graphitic carbon material for high-rate electrochemical capacitive energy storage[J].Angew.Chem.-Int.Edit., 2008,47(2):373-376
[22]	Simon P, Gogotsi Y.Materials for electrochemical capacitors[J].Nat.Mater., 2008,7(11):845-854
[23]	Ohba T, Kojima N, Kanoh H, Kaneko K.Unique hydrogen-bonded structure of water around Ca ions confined in carbon slit pores[J].J.Phys.Chem.C, 2009,113(29):12622-12624
[24]	van Duin A C T, Dasgupta S, Lorant F, Goddard W A. ReaxFF:a reactive force field for hydrocarbons[J].J.Phys.Chem.A, 2001,105(41):9396-9409
[25]	Holt J K, Park H G, Wang Y, Stadermann M, Artyukhin A B, Grigoropoulos C P, Noy A, Bakajin O.Fast mass transport through sub-2-nanometer carbon nanotubes[J].Science, 2006,312(5776):1034-1037
[26]	Cambré S, Schoeters B, Luyckx S, Goovaerts E, Wenseleers W.Experimental observation of single-file water filling of thin single-wall carbon nanotubes down to chiral index(5,3)[J].Phys.Rev.Lett., 2010,104(20):207401

材料化学工程科学内涵及方法初探:从介观尺度界面流体行为出发认知材料

Preliminary discussion on scientific connotation and research method of aterial-oriented chemical engineering:understanding materials based on confined interfacial fluid behavior on mesoscale

PDF (PC)

可视化

被引次数

摘要/Abstract

引用本文

使用本文

参考文献 26

相关文章 15

编辑推荐

Metrics

本文评价

[1]	周晓庆, 李春煜, 杨光, 蔡爱峰, 吴静怡. 液滴撞击不同曲率过冷波纹面结冰动力学行为及机理研究[J]. 化工学报, 2023, 74(S1): 141-153.
[2]	毕丽森, 刘斌, 胡恒祥, 曾涛, 李卓睿, 宋健飞, 吴翰铭. 粗糙界面上纳米液滴蒸发模式的分子动力学研究[J]. 化工学报, 2023, 74(S1): 172-178.
[3]	陆俊凤, 孙怀宇, 王艳磊, 何宏艳. 离子液体界面极化及其调控氢键性质的分子机理[J]. 化工学报, 2023, 74(9): 3665-3680.
[4]	宋明昊, 赵霏, 刘淑晴, 李国选, 杨声, 雷志刚. 离子液体脱除模拟油中挥发酚的多尺度模拟与研究[J]. 化工学报, 2023, 74(9): 3654-3664.
[5]	胡建波, 刘洪超, 胡齐, 黄美英, 宋先雨, 赵双良. 有机笼跨细胞膜易位行为的分子动力学模拟研究[J]. 化工学报, 2023, 74(9): 3756-3765.
[6]	赵佳佳, 田世祥, 李鹏, 谢洪高. SiO₂-H₂O纳米流体强化煤尘润湿性的微观机理研究[J]. 化工学报, 2023, 74(9): 3931-3945.
[7]	林典, 江国梅, 徐秀彬, 赵波, 刘冬梅, 吴旭. 硅基类液防原油黏附涂层的研制及其减阻性能研究[J]. 化工学报, 2023, 74(8): 3438-3445.
[8]	汪林正, 陆俞冰, 张睿智, 罗永浩. 基于分子动力学模拟的VOCs热氧化特性分析[J]. 化工学报, 2023, 74(8): 3242-3255.
[9]	傅予, 刘兴翀, 王瀚雨, 李海敏, 倪亚飞, 邹文静, 雷月, 彭永姗. F₃EACl修饰层对钙钛矿太阳能电池性能提升的研究[J]. 化工学报, 2023, 74(8): 3554-3563.
[10]	陈吉, 洪泽, 雷昭, 凌强, 赵志刚, 彭陈辉, 崔平. 基于分子动力学的焦炭溶损反应及其机理研究[J]. 化工学报, 2023, 74(7): 2935-2946.
[11]	张贲, 王松柏, 魏子亚, 郝婷婷, 马学虎, 温荣福. 超亲水多孔金属结构驱动的毛细液膜冷凝及传热强化[J]. 化工学报, 2023, 74(7): 2824-2835.
[12]	董明, 徐进良, 刘广林. 超临界水非均质特性分子动力学研究[J]. 化工学报, 2023, 74(7): 2836-2847.
[13]	刘远超, 蒋旭浩, 邵钶, 徐一帆, 钟建斌, 李耑. 几何尺寸及缺陷对石墨炔纳米带热输运特性的影响[J]. 化工学报, 2023, 74(6): 2708-2716.
[14]	顾浩, 张福建, 刘珍, 周文轩, 张鹏, 张忠强. 力电耦合作用下多孔石墨烯膜时间维度的脱盐性能及机理研究[J]. 化工学报, 2023, 74(5): 2067-2074.
[15]	李正涛, 袁志杰, 贺高红, 姜晓滨. 疏水界面上的NaCl液滴蒸发过程内环流调控机制研究[J]. 化工学报, 2023, 74(5): 1904-1913.