疏水表面的动力学模拟研究现状
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摘要
本文在简要介绍疏水表面动力学模拟理论的基础上,总结了分子动力学模拟方法在疏水表面研究的应用进展,主要概述了疏水表面接触角、疏水表面多肽自组装和疏水表面动态润湿行为三个方面的模拟进展,并对动力学模拟在疏水表面的应用进行展望。
The traditional experimental research mainly focuses on the phenomenon observation and lacks the mathematical model, while molecular dynamic simulation can reflect macroscopic properties from microscopic states which have been widely used in materials, chemistry, biology and other disciplines. The simulation results provide a theoretical basis for experimental research. In this review, the research progress of molecular dynamics simulation applied in the field of hydrophobic surface contact angle, self-assembly and dynamic wetting behavior were summarized in details. The future research on hydrophobic surfaces was prospected.
The traditional experimental research mainly focuses on the phenomenon observation and lacks the mathematical model, while molecular dynamic simulation can reflect macroscopic properties from microscopic states which have been widely used in materials, chemistry, biology and other disciplines. The simulation results provide a theoretical basis for experimental research. In this review, the research progress of molecular dynamics simulation applied in the field of hydrophobic surface contact angle, self-assembly and dynamic wetting behavior were summarized in details. The future research on hydrophobic surfaces was prospected.
引文
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[2]Han J T,Kim B K,Woo J S,et al.Bioinspired multifunctional superhydrophobic surfaces with carbon-nanotube-based conducting pastes by facile and scalable printing[J].ACS Appl Mater Inter,2017,9(8):7780-7786.
[3]Zhang Y,Wu J,Yu X,et al.Low-cost one-step fabrication of superhydrophobic surface on Al alloy[J].Appl Surf Sci,2011,257(18):7928-7931.
[4]杨萍,孙益民.分子动力学模拟方法及其应用[J].安徽师范大学学报(自然科学版),2009,32(1):51-54.
[5]崔树稳,朱如曾,魏久安,等.纳观接触角的确定方法[J].物理学报,2015,64(11):345-353.
[6]Wang J Y,Betelu S.Line tension approaching a first-order wetting transition:experimental results from contact angle measurements[J].Phys Rev E,2001,63(3):031601(1-11).
[7]Hautman J,Klein M L.Microscopic wetting phenomena[J].Phys Rev Lett,1991,67(13):1763-1766.
[8]Chai J,Liu S,Yang X.Molecular dynamics simulation of wetting on modified amorphous silica surface[J].Appl Surf Sci,2009,255(22):9078-9084.
[9]Sresht V,Govind Rajan A,Bordes E,et al.Quantitative modeling of Mo S2-solvent interfaces:predicting contact angles and exfoliation performance using molecular dynamics[J].J Phys Chem C,2017,121(16):9022-9031.
[10]邢程.Ti O2表面纳结构对其疏水性能影响的分子动力学模拟研究[D].哈尔滨工业大学,哈尔滨,2011.
[11]Yan J,Liu G,Wang T,et al.Analysis of superhydrophobic material performance based on molecular dynamics simulations[J].Surf Eng,2016,32(2):147-156.
[12]Li R,Shu C,Wang W,et al.Encapsulation of 10hydroxy camptothecin in supramolecular hydrogel as an injectable drug delivery system[J].J Pharm Sci-US,2015,104(7):2266-2275.
[13]Liu S,Liu F,Jia H,et al.A glutathione S-transferase gene associated with antioxidant properties isolated from Apis cerana cerana[J].Sci Nat,2016,103(5-6):43(1-12).
[14]Bowerman C J,Liyanage W,Federation A J,et al.Tuningβ-sheet peptide self-assembly and hydrogelation behavior by modification of sequence hydrophobicity and aromaticity[J].Biomacromolecules,2011,12(7):2735-2745.
[15]Nikolic A,Baud S,Rauscher S,et al.Molecular mechanism ofβ-sheet self-organization at waterhydrophobic interfaces[J].Proteins-Structure Function and Bioinformatics,2011,79(1):1-22.
[16]唐斌卿.不同长度的多肽链在疏水表面上自组装的分子动力学模拟[D].华南理工大学,广州,2013.
[17]张大林,杨曦,昂海松.过冷水滴撞击结冰表面的数值模拟[J].航空动力学报,2003,18(1):87-91.
[18]何强.固体壁面水滴撞击结冰行为研究[D].西北工业大学,西安,2016.
[19]Yan J,Yang K,Zhang X,et al.Analysis of impact phenomenon on superhydrophobic surfaces based on molecular dynamics simulation[J].Comp Mater Sci,2017,134:8-16.