摘要Molecular dynamics simulations are performed for water confined in carbon nanotubes with various diameters (11.0--13.8AA). The simulations under an isobaric pressure (one atmosphere) by lowering temperatures from 300K to 190K are carried out. Water molecules within variously sized tubes tend to transform from disorder to order with different configurations (four-water-molecule ring, six-water-molecule ring and seven-water-molecule ring) at phase transition temperatures, which may be lowered by the increasing tube radius. It is also found that the configurations of water in (10, 10) tube are not unique (seven-molecule ring and seven-molecule ring plus water chain).
Abstract:Molecular dynamics simulations are performed for water confined in carbon nanotubes with various diameters (11.0--13.8AA). The simulations under an isobaric pressure (one atmosphere) by lowering temperatures from 300K to 190K are carried out. Water molecules within variously sized tubes tend to transform from disorder to order with different configurations (four-water-molecule ring, six-water-molecule ring and seven-water-molecule ring) at phase transition temperatures, which may be lowered by the increasing tube radius. It is also found that the configurations of water in (10, 10) tube are not unique (seven-molecule ring and seven-molecule ring plus water chain).
WANG Yan;YUAN Hong-Jun. Molecular Dynamics Simulation of Water Confined in Carbon Nanotubes[J]. 中国物理快报, 2007, 24(11): 3276-3279.
WANG Yan, YUAN Hong-Jun. Molecular Dynamics Simulation of Water Confined in Carbon Nanotubes. Chin. Phys. Lett., 2007, 24(11): 3276-3279.
[1] Iijima S 1991 Nature 354 56 [2] Dresselhaus M S, Dresselhaus G and Eklund P C 1996 Science ofFullerenes and Carbon Nanotubes (San Diego: Academic) p 757 [3] Fan X et al 2000 Phys. Rev. Lett. 84 4621 [4] Franks F 1972 Water: A Comprehensive Treatise (New York:Plenum) vol 1 [5] Tsang S C, Chen Y K, Harris P J F and Green M L H 1994 Nature 372 159 [6] Lobban C, Finney J L and Kuhs W F 2000 J. Chem. Phys. 112 7169 [7] Hamada N, Sawada S O and Shiyama A 1992 Phys. Rev. Lett. 68 1579 [8] Neria E, Fischer S and Karplus M 1996 J. Chem. Phys. 105 1902 [9] Dong S L, Kolesnikov A I and Li J C 1999 Physica B 263-264 429 [10] Humphrey W, Dalke A and Schulten K 1996 J. Molec. Graphics: VMD-Visual Molecular Dynamics 14.1 33 [11] Pauling L 1932 J. Am. Chem. Soc. 54 3570 [12] Kenichiro K, Gao G T, Tanaka H and Zeng X C 2001 Nature 414 188 Kenichiro K, Gao G T, Tanaka H and Zeng X C 2001 Nature 412802 [13] Durell S R and Wallqvist A 1996 J Biophys. 71 1695 Frank H S and Evans M W 1945 J. Chem. Phys. 13 478 [14] Wang Y and Dong S L 2003 Phys. Rev. B 68 172201 [15] William H N, Kevin D A, Richard E S and Ma J P 2002 Chem.Phys. Lett. 355 445