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α-Al2O3介孔材料导热特性的模拟

袁思伟 冯妍卉 王鑫 张欣欣

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Citation:

α-Al2O3介孔材料导热特性的模拟

袁思伟, 冯妍卉, 王鑫, 张欣欣

Molecular dynamics simulation of thermal conductivity of mesoporous α-Al2O3

Yuan Si-Wei, Feng Yan-Hui, Wang Xin, Zhang Xin-Xin
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  • 本文针对α-Al2O3有序介孔材料的导热特性开展分子动力学模拟分析. 提出了一种保证电中性的孔道结构构造方法;采用逆非平衡分子动力学方法(muller-plathe法),选取Matsui势为作用势,模拟计算了Al2O3介孔晶体材料在不同环境温度下沿孔道轴向方向的热导率;并借助全面实验分析法,设计了模拟条件,以考察孔径和孔隙率对热导率的影响. 模拟结果显示:介孔Al2O3热导率先随温度的升高呈上升趋势,并在200–400 K之间取得极值;而后在400–1400 K范围内,热导率随温度的升高几乎呈线性下降. 孔隙率一定时,随孔径增大,介孔Al2O3材料比表面积降低,界面散射的抑制作用减弱,使材料热导率略有上升;孔径一定时,随孔隙率上升,孔道壁面声子数减少,材料热导率下降明显;相对于孔径因素,材料孔隙率对声子导热影响更大.
    In this paper, molecular dynamics simulation was performed to predict the thermal conductivities of ordered mesoporous α-Al2O3. A kind of porous structure was proposed to guarantee the electrical neutrality. Based on the Matsui potential, the nonequilibrium molecular dynamics method adapted by Mller-Plathe was used to calculate the lattice thermal conductivity of mesoporous alumina along the axial direction of pore at various temperatures. Effects of pore size and porosity were also investigated. It turns out that with increasing temperature the thermal conductivity of mesoporous α-Al2O3 rises first until the temperature reaches 200–400 K, then decreases almost linearly. In addition, as the pore size gets larger, the specific surface area decreases, and the thermal conductivity increases because the boundary scattering has been weakened. On the other hand, the number of phonons in the pore wall decreases greatly with increasing porosity, thus dramatically reducing the thermal conductivity of the mesoporous material. Range analysis shows that the porosity is more influential than the pore size on the thermal conductivity of mesoporous materials.
    • 基金项目: 国家自然科学基金(批准号:50836001)、国家重点基础研究发展计划(973计划)(批准号:2012CB720404)和中央高校基本科研业务费专项资金(批准号:FRF-AS-12-002;FRF-TP-11-001B)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No.50836001), the National Basic Research Program of China(Grant No.2012CB720404), and the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant Nos. FRF-AS-12-002, FRF-TP-11-001B).
    [1]

    Huang C L, Feng Y H, Zhang X X Wang G Li J 2011 Acta Phys. Sin. 60 114401(in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 王戈, 李静 2011 物理学报 60 114401]

    [2]

    Huang C L, Feng Y H, Zhang X X, Li W, Yang M, Li J, Wang G 2012 Acta Phys. Sin. 61 154402(in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 李威, 杨穆, 李静, 王戈 2012 物理学报 61 154402]

    [3]

    Xu J 2006 MS Thesis (Changchun: Changchun University of Science and Technology) (in Chinese) [许洁2006 硕士学位论文 (长春: 长春理工大学)]

    [4]

    Guo S L, Wang L D, Wang Y M, Wu H J, Shen Z Y 2013 Chin. Phys. B 22 044101.

    [5]

    Dè orre, H. Hè ubner 1984 Alumina: Processing, Properties, and Applications (Berlin: Springer-Verlag)pp09–20

    [6]

    Gan Z H, Ning G L, Lin Y Cong Y 2007 Mater. Lett. 61 3758

    [7]

    Liu Q, Wang A Q, Wang X D, Zhang T 2007 Micropor. Mesopor. Mat. 100 35

    [8]

    MayM, NavarreteJ, AsomozaM 2007 J. PorousMat. 14 159

    [9]

    Sun Z X, Zheng T T, Bo Q B, Du M Forsing W 2008 J. Colloid Interf. Sci. 319 247

    [10]

    Zhao R H, Guo F, Hu Y Q, Zhao H Q 2006 Micropor. Mesopor. Mat. 93 212

    [11]

    Ray J C, You K S, Ahn J W, Ahn W S 2007 Micropor. Mesopor. Mat. 100 183

    [12]

    Zhang X, Zhang F, Chan K Y 2004 Mater. Lett. 58 2872

    [13]

    Zilková N, Zukal A, Cejka 2006 J. Micropor. Mesopor. Mat. 95 176

    [14]

    Liu Q, Wang A Q, Wang X D, Zhang T 2006 Chem. Mater. 18 5153

    [15]

    Moretti E, Lenarda M, Storaro L, Talon A, Frattini R, Polizzi S, Rodrí guez-Castelló n E, Jimè nez-Ló pez A 2007 Applied Catalysis B 72 149

    [16]

    WangY F, Bryan C, Xu H F, Pohl P, Yang Y, Brinker C 2002 J. Colloid Interf. Sci. 254 23

    [17]

    Ching W Y, Ouyang L Z, Rulis P, Yao H Z 2008 Physic Review B 78 014106

    [18]

    Sun J Z, Stirner T, Matthews A 2007 Surface Science 601 1358

    [19]

    Boettger J C 1997 Physical Review B 55 750

    [20]

    Gutie’rrez G, Belonoshko A B, Ahuja R, Johansson B 2000 Physical Review E 61 2723

    [21]

    Masanori M 1994 Mineral Mag 58 A 571

    [22]

    Muller-Plathe F, Reith D 1999 Computational and Theoretical Polymer Science 9 203

    [23]

    Zhao Y P 2012 Physics Mechanics of Surface and Interface (Beijing: Science Press) pp34–37 (in Chinese) [赵亚溥 2012 表面与界面物理力学 (北京: 科学出版社) 第34–37页]

    [24]

    Clarke R 2003 Surface and Coatings Technology 163-164 67

    [25]

    Dugdale J S, MacDonald D K C 1955 Phys. Rev. 98 1751

    [26]

    Lawson A W 1957 Phys. Chem. Solids 3 155

    [27]

    Ziman J M, 1972 Principles of the Theory of Solids (Cambridge: Cambridge University Press) pp102

    [28]

    Braginsky L, Shklover V, Hofmann H, Bowen P 2004 Physic Review B 70 134201

    [29]

    Liang L H, Li B W, 2006 Physical Review B 73 153303

  • [1]

    Huang C L, Feng Y H, Zhang X X Wang G Li J 2011 Acta Phys. Sin. 60 114401(in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 王戈, 李静 2011 物理学报 60 114401]

    [2]

    Huang C L, Feng Y H, Zhang X X, Li W, Yang M, Li J, Wang G 2012 Acta Phys. Sin. 61 154402(in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 李威, 杨穆, 李静, 王戈 2012 物理学报 61 154402]

    [3]

    Xu J 2006 MS Thesis (Changchun: Changchun University of Science and Technology) (in Chinese) [许洁2006 硕士学位论文 (长春: 长春理工大学)]

    [4]

    Guo S L, Wang L D, Wang Y M, Wu H J, Shen Z Y 2013 Chin. Phys. B 22 044101.

    [5]

    Dè orre, H. Hè ubner 1984 Alumina: Processing, Properties, and Applications (Berlin: Springer-Verlag)pp09–20

    [6]

    Gan Z H, Ning G L, Lin Y Cong Y 2007 Mater. Lett. 61 3758

    [7]

    Liu Q, Wang A Q, Wang X D, Zhang T 2007 Micropor. Mesopor. Mat. 100 35

    [8]

    MayM, NavarreteJ, AsomozaM 2007 J. PorousMat. 14 159

    [9]

    Sun Z X, Zheng T T, Bo Q B, Du M Forsing W 2008 J. Colloid Interf. Sci. 319 247

    [10]

    Zhao R H, Guo F, Hu Y Q, Zhao H Q 2006 Micropor. Mesopor. Mat. 93 212

    [11]

    Ray J C, You K S, Ahn J W, Ahn W S 2007 Micropor. Mesopor. Mat. 100 183

    [12]

    Zhang X, Zhang F, Chan K Y 2004 Mater. Lett. 58 2872

    [13]

    Zilková N, Zukal A, Cejka 2006 J. Micropor. Mesopor. Mat. 95 176

    [14]

    Liu Q, Wang A Q, Wang X D, Zhang T 2006 Chem. Mater. 18 5153

    [15]

    Moretti E, Lenarda M, Storaro L, Talon A, Frattini R, Polizzi S, Rodrí guez-Castelló n E, Jimè nez-Ló pez A 2007 Applied Catalysis B 72 149

    [16]

    WangY F, Bryan C, Xu H F, Pohl P, Yang Y, Brinker C 2002 J. Colloid Interf. Sci. 254 23

    [17]

    Ching W Y, Ouyang L Z, Rulis P, Yao H Z 2008 Physic Review B 78 014106

    [18]

    Sun J Z, Stirner T, Matthews A 2007 Surface Science 601 1358

    [19]

    Boettger J C 1997 Physical Review B 55 750

    [20]

    Gutie’rrez G, Belonoshko A B, Ahuja R, Johansson B 2000 Physical Review E 61 2723

    [21]

    Masanori M 1994 Mineral Mag 58 A 571

    [22]

    Muller-Plathe F, Reith D 1999 Computational and Theoretical Polymer Science 9 203

    [23]

    Zhao Y P 2012 Physics Mechanics of Surface and Interface (Beijing: Science Press) pp34–37 (in Chinese) [赵亚溥 2012 表面与界面物理力学 (北京: 科学出版社) 第34–37页]

    [24]

    Clarke R 2003 Surface and Coatings Technology 163-164 67

    [25]

    Dugdale J S, MacDonald D K C 1955 Phys. Rev. 98 1751

    [26]

    Lawson A W 1957 Phys. Chem. Solids 3 155

    [27]

    Ziman J M, 1972 Principles of the Theory of Solids (Cambridge: Cambridge University Press) pp102

    [28]

    Braginsky L, Shklover V, Hofmann H, Bowen P 2004 Physic Review B 70 134201

    [29]

    Liang L H, Li B W, 2006 Physical Review B 73 153303

计量
  • 文章访问数:  2512
  • PDF下载量:  683
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-05-02
  • 修回日期:  2013-10-03
  • 刊出日期:  2014-01-05

α-Al2O3介孔材料导热特性的模拟

  • 1. 北京科技大学机械工程学院, 北京 100083;
  • 2. 北京科技大学冶金工业节能减排北京市重点实验室, 北京 100083;
  • 3. 北京市煤气热力工程设计院有限公司, 北京 100032
    基金项目: 

    国家自然科学基金(批准号:50836001)、国家重点基础研究发展计划(973计划)(批准号:2012CB720404)和中央高校基本科研业务费专项资金(批准号:FRF-AS-12-002

    FRF-TP-11-001B)资助的课题.

摘要: 本文针对α-Al2O3有序介孔材料的导热特性开展分子动力学模拟分析. 提出了一种保证电中性的孔道结构构造方法;采用逆非平衡分子动力学方法(muller-plathe法),选取Matsui势为作用势,模拟计算了Al2O3介孔晶体材料在不同环境温度下沿孔道轴向方向的热导率;并借助全面实验分析法,设计了模拟条件,以考察孔径和孔隙率对热导率的影响. 模拟结果显示:介孔Al2O3热导率先随温度的升高呈上升趋势,并在200–400 K之间取得极值;而后在400–1400 K范围内,热导率随温度的升高几乎呈线性下降. 孔隙率一定时,随孔径增大,介孔Al2O3材料比表面积降低,界面散射的抑制作用减弱,使材料热导率略有上升;孔径一定时,随孔隙率上升,孔道壁面声子数减少,材料热导率下降明显;相对于孔径因素,材料孔隙率对声子导热影响更大.

English Abstract

参考文献 (29)

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