SiO2气凝胶分子动力学模拟研究进展

摘要/Abstract

摘要： 二氧化硅(SiO₂)气凝胶是一种拥有三维骨架网络结构的纳米多孔材料,具有高孔隙率、低密度和低热导率等许多独特的性能。但是由于二氧化硅气凝胶本身的脆性及高温稳定性差等原因,限制了其大规模应用。二氧化硅气凝胶的热力学性能与其内部的三维骨架和孔结构紧密相关,掌握二氧化硅气凝胶内部微结构演化规律与宏观性能的关联,是改善其热力学性能的前提。分子动力学模拟可以从原子层面分析和探索气凝胶的结构并预测其热力学性能。本文对分子动力学模拟下二氧化硅气凝胶势函数、多孔结构建模、结构表征、力学性能和热性能方面进行了详细总结,有助于从原子层面解释二氧化硅气凝胶结构与性能之间的关系,为从成分和结构方面设计气凝胶提供一种理论指导方法。

关键词: SiO₂气凝胶, 分子动力学, 微结构, 力学性能, 热性能

Abstract: Silica aerogels are nanoporous materials with three-dimensional framework network structure. Silica aerogels have many unique properties such as high porosity, low density, low thermal conductivity and acoustical insulation properties. However, due to the poor mechanical performance of silica aerogels such as brittleness and high temperature instability, the large-scale commercial application of silica aerogels is limited. The thermodynamic properties of silica aerogels are related to their three-dimensional ligament network and pore structure. Exploring the relationship between microstructure evolution and macroscopic properties of silica aerogels is essential for improving their thermodynamic properties. Molecular dynamics (MD) simulations are an appropriate tool for the study of mechanical properties from the atomistic level. Based on the accurate potential, MD simulations have correctly predicted the power law that relates thermal conductivity and density. MD simulations also analyze aerogel structure from the atomistic level and predict their thermodynamic performance. The interatomic potential, pore structure generation, structural characterization, mechanical properties and thermal conductivity of the silica aerogels from the aspect of MD simulations are summarized. This work contributes to explaining the relationship between the structure and properties of silica aerogels from the atomistic level, which can provide a theoretical guidance for designing silica aerogels in terms of composition and structure.

Key words: SiO₂ aerogel, molecular dynamic, microstructure, mechanical property, thermal property

中图分类号:

TQ427

杨云, 史新月, 吴红亚, 秦胜建, 张光磊. SiO₂气凝胶分子动力学模拟研究进展[J]. 人工晶体学报, 2021, 50(2): 397-406.

YANG Yun, SHI Xinyue, WU Hongya, QIN Shengjian, ZHANG Guanglei. Research Progress in Molecular Dynamics Simulation of SiO₂ Aerogels[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 397-406.

参考文献

[1] KISTLER S S. Coherent expanded aerogels and jellies[J]. Nature, 1931, 127(3211): 741.
[2] KISTLER S S. Coherent expanded-aerogels[J]. The Journal of Physical Chemistry, 1932, 36(1): 52-64.
[3] CANTIN M, CASSE M, KOCH L, et al. Silica aerogels used as Cherenkov radiators[J]. Nuclear Instruments and Methods, 1974, 118(1): 177-182.
[4] HRUBESH L W. Aerogel applications[J]. Journal of Non-Crystalline Solids, 1998, 225: 335-342.
[5] JONES S M. Aerogel: Space exploration applications[J]. Journal of Sol-Gel Science and Technology, 2006, 40(2/3): 351-357.
[6] BURCHELL M J, GRAHAM G, KEARSLEY A. Cosmic dust collection in aerogel[J]. Annual Review of Earth and Planetary Sciences, 2006, 34(1): 385-418.
[7] TABATA M, IMAI E, YANO H, et al. Design of a silica-aerogel-based cosmic dust collector for the tanpopo mission aboard the international space station[J]. Transactions of the Japan Society for Aeronautical and Space Sciences, Aerospace Technology Japan, 2014, 12(ists29): Pk_29-Pk_34.
[8] GOETZBERGER A, WITTWER V. Translucent insulation for passive solar energy utilization in buildings[C]//Aerogels, 1986. DOI:10.1007/978-3-642-93313-4_10.
[9] RUBIN M, LAMPERT C M. Transparent silica aerogels for window insulation[J]. Solar Energy Materials, 1983, 7(4): 393-400.
[10] FESMIRE J E. Aerogel insulation systems for space launch applications[J]. Cryogenics, 2006, 46(2/3): 111-117.
[11] NG T Y, YEO J J, LIU Z S. A molecular dynamics study of the thermal conductivity of nanoporous silica aerogel, obtained through negative pressure rupturing[J]. Journal of Non-Crystalline Solids, 2012, 358(11): 1350-1355.
[12] YEO J J, LIU Z S, NG T Y. Enhanced thermal characterization of silica aerogels through molecular dynamics simulation[J]. Modelling and Simulation in Materials Science and Engineering, 2013, 21(7): 075004.
[13] RIVAS MURILLO J S, BACHLECHNER M E, CAMPO F A, et al. Structure and mechanical properties of silica aerogels and xerogels modeled by molecular dynamics simulation[J]. Journal of Non-Crystalline Solids, 2010, 356(25/26/27): 1325-1331.
[14] LEI J C, LIU Z S, YEO J, et al. Determination of the Young′s modulus of silica aerogels-an analytical-numerical approach[J]. Soft Matter, 2013, 9(47): 11367.
[15] FERREIRO-RANGEL C A, GELB L D. Computational study of uniaxial deformations in silica aerogel using a coarse-grained model[J]. The Journal of Physical Chemistry B, 2015, 119(27): 8640-8650.
[16] PATIL S. Nanoindentation of graphene-reinforced silica aerogel: a molecular dynamics study[J]. Molecules, 2019, 24(7): 1336.
[17] TILLOTSON T M, HRUBESH L W. Transparent ultralow-density silica aerogels prepared by a two-step Sol-gel process[J]. Journal of Non-Crystalline Solids, 1992, 145: 44-50.
[18] CROSS J, GOSWIN R, GERLACH R, et al. Mechanical properties of SiO₂ - aerogels[J]. Le Journal De Physique Colloques, 1989, 24(C4): C4-185-C4-190.
[19] LEMAY J D, TILLOTSON T M, HRUBESH L W, et al. Microstructural dependence of aerogel mechanical properties[J]. MRS Proceedings, 1990, 180: 321.
[20] WOIGNIER T, PELOUS J, PHALIPPOU J, et al. Elastic properties of silica aerogels[J]. Journal of Non-Crystalline Solids, 1987, 95/96: 1197-1202.
[21] WEI G S, LIU Y S, DU X Z, et al. Gaseous conductivity study on silica aerogel and its composite insulation materials[J]. Journal of Heat Transfer, 2012, 134(4): 041301.
[22] EBERT H P. Thermal properties of aerogels[M]//Aerogels Handbook. New York: Springer New York, 2011: 537-564.
[23] FRICKE J. Aerogels: highly tenuous solids with fascinating properties[J]. Journal of Non-Crystalline Solids, 1988, 100(1/2/3): 169-173.
[24] VAN BEEST B W, KRAMER G J, VAN SANTEN R A. Force fields for silicas and aluminophosphates based on ab initio calculations[J]. Physical Review Letters, 1990, 64(16): 1955-1958.
[25] KRAMER G J, FARRAGHER N P, VAN BEEST B W, et al. Interatomic force fields for silicas, aluminophosphates, and zeolites: derivation based on ab initio calculations[J]. Phys Rev B Condens Matter, 1991, 43(6): 5068-5080.
[26] TSUNEYUKI S, TSUKADA M, AOKI H, et al. First-principles interatomic potential of silica applied to molecular dynamics[J]. Physical Review Letters, 1988, 61(7): 869-872.
[27] GUISSANI Y, GUILLOT B. A numerical investigation of the liquid-vapor coexistence curve of silica[J]. The Journal of Chemical Physics, 1996, 104(19): 7633-7644.
[28] CARRÉ A, BERTHIER L, HORBACH J, et al. Amorphous silica modeled with truncated and screened Coulomb interactions: a molecular dynamics simulation study[J]. The Journal of Chemical Physics, 2007, 127(11): 114512.
[29] VASHISHTA P, KALIA R K, RINO J P, et al. Interaction potential for SiO₂: a molecular-dynamics study of structural correlations[J]. Phys Rev B Condens Matter, 1990, 41(17): 12197-12209.
[30] NAKANO A, BI L, KALIA R K, et al. Structural correlations in porous silica: molecular dynamics simulation on a parallel computer[J]. Physical Review Letters, 1993, 71(1): 85-88.
[31] PATIL S P, REGE A, SAGARDAS, et al. Mechanics of nanostructured porous silica aerogel resulting from molecular dynamics simulations[J]. The Journal of Physical Chemistry B, 2017, 121(22): 5660-5668.
[32] TERSOFF J. New empirical approach for the structure and energy of covalent systems[J]. Phys Rev B Condens Matter, 1988, 37(12): 6991-7000.
[33] NG T Y, JOSHI S C, YEO J, et al. Effects of nanoporosity on the mechanical properties and applications of aerogels in composite structures. Advances in Nanocomposites, 2016. DOI:10.1007/978-3-319-31662-8_4.
[34] PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics[J]. Journal of Computational Physics, 1995, 117(1): 1-19.
[35] KIEFFER J, ANGELL C A. Generation of fractal structures by negative pressure rupturing of SiO₂ glass[J]. Journal of Non-Crystalline Solids, 1988, 106(1/2/3): 336-342.
[36] YEO J J. Modeling and simulation of the structural evolution and thermal properties of ultralight aerogel and 2D materials[D]. Singapore: Nanyang Technological University, 2014. DOI:10.32657/10356/61804
[37] GELB L D. Simulation and modeling of aerogels using atomistic and mesoscale methods aerogels handbook. 2011. DOI:10.1007/978-1-4419-7589-8_24.
[38] VACHER R, WOIGNIER T, PHALIPPOU J, et al. Fractal structure of base catalyzed and densified silica aerogels[J]. Journal of Non-Crystalline Solids, 1988, 106(1/2/3): 161-165.
[39] VACHER R, WOIGNIER T, PELOUS J, et al. Structure and self-similarity of silica aerogels[J]. Phys Rev B Condens Matter, 1988, 37(11): 6500-6503.
[40] GONÇALVES W, MORTHOMAS J, CHANTRENNE P, et al. Elasticity and strength of silica aerogels: a molecular dynamics study on large volumes[J]. Acta Materialia, 2018, 145: 165-174.
[41] WOIGNIER T, PHALIPPOU J, VACHER R, et al. Different kinds of fractal structures in silica aerogels[J]. Journal of Non-Crystalline Solids, 1990, 121(1/2/3): 198-201.
[42] KALLALA M, JULLIEN R, CABANE B. Crossover from gelation to precipitation[J]. Journal De Physique II, 1992, 2(1): 7-25.
[43] EMMERLING A, FRICKE J. Scaling properties and structure of aerogels[J]. Journal of Sol-Gel Science and Technology, 1997, 8(1): 781-788.
[44] NAKAYAMA T, YAKUBO K, ORBACH R L. Dynamical properties of fractal networks: scaling, numerical simulations, and physical realizations[J]. Reviews of Modern Physics, 1994, 66(2): 381.
[45] ZOSIMOV V V, LYAMSHEV L M. Fractals in wave processes[J]. Physics-Uspekhi, 1995, 38(4): 347-384.
[46] BERENDSEN H J C, POSTMA J P M, VAN GUNSTEREN W F, et al. Molecular dynamics with coupling to an external bath[J]. The Journal of Chemical Physics, 1984, 81(8): 3684-3690.
[47] SCHNEIDER T, STOLL E. Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions[J]. Physical Review B, 1978, 17(3): 1302.
[48] WOIGNIER T, REYNES J, HAFIDI ALAOUI A, et al. Different kinds of structure in aerogels: relationships with the mechanical properties[J]. Journal of Non-Crystalline Solids, 1998, 241(1): 45-52.
[49] CAMPBELL T, KALIA R K, NAKANO A, et al. Structural correlations and mechanical behavior in nanophase silica glasses[J]. Physical Review Letters, 1999, 82(20): 4018.
[50] GROΒ J, FRICKE J. Scaling of elastic properties in highly porous nanostructured aerogels[J]. Nanostructured Materials, 1995, 6(5/6/7/8): 905-908.
[51] PATIL S P, REGE A, ITSKOV M, et al. Fracture of silica aerogels: an all-atom simulation study[J]. Journal of Non-Crystalline Solids, 2018, 498: 125-129.
[52] 吴晓栋,崔升,王岭,等.耐高温气凝胶隔热材料的研究进展[J].材料导报,2015,29(9):102-108.
WU X D, CUI S, WANG L, et al. Advance in research of high temperature resistant aerogel used as insulation material[J]. Materials Review, 2015, 29(9): 102-108(in Chinese).
[53] LEE O J, LEE K H, JIN YIM T, et al. Determination of mesopore size of aerogels from thermal conductivity measurements[J]. Journal of Non-Crystalline Solids, 2002, 298(2/3): 287-292.
[54] KUHN J, GLEISSNER T, ARDUINI-SCHUSTER M C, et al. Integration of mineral powders into SiO₂ aerogels[J]. Journal of Non-Crystalline Solids, 1995, 186: 291-295.
[55] RAPAPORT D C. The art of molecular dynamics simulation[M]. Cambridge: Cambridge University Press, 2004.
[56] MÜLLER-PLATHE F, BORDAT P. Reverse non-equilibrium molecular dynamics[M]//Novel Methods in Soft Matter Simulations. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004: 310-326.
[57] JUND P, JULLIEN R. Molecular-dynamics calculation of the thermal conductivity of vitreous silica[J]. Physical Review B, 1999, 59(21): 13707.
[58] COQUIL T, FANG J, PILON L. Molecular dynamics study of the thermal conductivity of amorphous nanoporous silica[J]. International Journal of Heat and Mass Transfer, 2011, 54(21/22): 4540-4548.

SiO₂气凝胶分子动力学模拟研究进展

Research Progress in Molecular Dynamics Simulation of SiO₂ Aerogels

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