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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.
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Keywords:
- mesoporous material /
- alumina /
- molecular dynamics /
- thermal conductivity
[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 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 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
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[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 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 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
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