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Variable charge molecular dynamics simulations of vitreous silica have been performed based on the iterative fluctuation charge model. The vitreous silica was formed using the standard melt-quench process. The pair distribution function, angle distribution and frequency spectrum were then obtained. The results are in good agreement with experimental data. More importantly, our results show that the atomic charge in vitreous silica is significantly different from those in the crystalline silica, and larger fluctuations are observed.
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Keywords:
- molecular dynamics /
- variable charge /
- vitreous silica
[1] Zhou Z X, Wang H L, Shen Y Q, Liu D J, Liu H, He S Y, Yang D Z 2008 Acta Phys. Sin. 57 592 (in Chinese)[周忠祥、 王宏利、 申艳青、 刘大军、 刘 海、 何世禹、 杨德庄 2008 物理学报 57 592]
[2] Yan F P, Wang L, Wei H, Fu Y J, Jian W, Zheng K, Mao X Q, Li J, Liu L S, Peng J, Jian S S 2009 Acta Phys. Sin. 58 1793 (in Chinese) [延凤平、 王 琳、 魏 淮、 傅永军、 简 伟、 郑 凯、 毛向桥、 李 坚、 刘利松、 彭 健、 简水生 2009 物理学报 58 1793]
[3] Jia W Y, Pei L W 1984 Acta Phys. Sin. 33 1092 (in Chinese) [贾惟义、 裴力伟 1984 物理学报 33 1092]
[4] Gao S J, Ouyang S X 2003 Acta Phys. Sin. 52 1292 (in Chinese) [高祀建、 欧阳世翕 2003 物理学报 52 1292]
[5] Wang J F, Li H L, Tang R M, Cha J X, He S A 1982 Acta Phys. Sin. 31 1423 (in Chinese) [王积方、 李华丽、 唐汝明、 查济璇、 何寿安 1982 物理学报 31 1423]
[6] Liu F, Garofalini S H, King-Smith D, Vanderbilt D 1993 Phys. Rev. B 49 12528
[7] Ma Y, Garofalini S H 2006 Phys. Rev. B 73 174109
[8] Feuston B P, Garofalini S H 1988 J. Chem. Phys. 89 5818
[9] Feuston B P, Garofalini S H 1989 J. Chem. Phys. 91 564
[10] Garofalini S H 1982 J. Chem. Phys. 76 3189
[11] Mortier W J, Ghosh S K, Shankar S 1986 J. Am. Chem. Soc. 108 4315
[12] Ma Y, Garofalini S H 2008 J. Chem. Phys. 128 084505
[13] Nakano A 1997 Comp. Phys. Commun. 104 59
[14] Rappe A K, Goddard W A 1991 J. Phys. Chem. 95 3358
[15] Rick S W, Stuart S J, Berne B J 1994 J. Chem. Phys. 101 6141
[16] Ma Y, Garofalini S H 2006 J. Chem. Phys. 124 234102
[17] Louwen J N, Vogt E T C 1998 J. Mol. Catal. A 134 63
[18] Ma Y, Chen S D, Xie G F 2009 Acta Phys. Sin. 58 7792 (in Chinese) [马 颖、 陈尚达、 谢国锋 2009 物理学报 58 7792]
[19] Tsuneyuki S, Tsukada M, Aoki H, Matsui Y 1988 Phys. Rev. Lett. 61 869
[20] van Beest W H, Kramer G, Santen R A 1990 Phys. Rev. Lett. 64 1955
[21] Nose S 1984 Mol. Phys. 52 255
[22] Hoover W G 1985 Phys. Rev. A 31 1695
[23] Parrinello M, Rahman A 1980 Phys. Rev. Lett. 45 1196
[24] Soules T F 1979 J. Chem. Phys. 71 4570
[25] Mozzi R L, Warren B E 1969 J. Appl. Crystallogr. 2 164
[26] Narten A H 1972 J. Chem. Phys. 56 1905
[27] Guillot B, Guissani Y 2001 J. Chem. Phys. 114 6720
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[1] Zhou Z X, Wang H L, Shen Y Q, Liu D J, Liu H, He S Y, Yang D Z 2008 Acta Phys. Sin. 57 592 (in Chinese)[周忠祥、 王宏利、 申艳青、 刘大军、 刘 海、 何世禹、 杨德庄 2008 物理学报 57 592]
[2] Yan F P, Wang L, Wei H, Fu Y J, Jian W, Zheng K, Mao X Q, Li J, Liu L S, Peng J, Jian S S 2009 Acta Phys. Sin. 58 1793 (in Chinese) [延凤平、 王 琳、 魏 淮、 傅永军、 简 伟、 郑 凯、 毛向桥、 李 坚、 刘利松、 彭 健、 简水生 2009 物理学报 58 1793]
[3] Jia W Y, Pei L W 1984 Acta Phys. Sin. 33 1092 (in Chinese) [贾惟义、 裴力伟 1984 物理学报 33 1092]
[4] Gao S J, Ouyang S X 2003 Acta Phys. Sin. 52 1292 (in Chinese) [高祀建、 欧阳世翕 2003 物理学报 52 1292]
[5] Wang J F, Li H L, Tang R M, Cha J X, He S A 1982 Acta Phys. Sin. 31 1423 (in Chinese) [王积方、 李华丽、 唐汝明、 查济璇、 何寿安 1982 物理学报 31 1423]
[6] Liu F, Garofalini S H, King-Smith D, Vanderbilt D 1993 Phys. Rev. B 49 12528
[7] Ma Y, Garofalini S H 2006 Phys. Rev. B 73 174109
[8] Feuston B P, Garofalini S H 1988 J. Chem. Phys. 89 5818
[9] Feuston B P, Garofalini S H 1989 J. Chem. Phys. 91 564
[10] Garofalini S H 1982 J. Chem. Phys. 76 3189
[11] Mortier W J, Ghosh S K, Shankar S 1986 J. Am. Chem. Soc. 108 4315
[12] Ma Y, Garofalini S H 2008 J. Chem. Phys. 128 084505
[13] Nakano A 1997 Comp. Phys. Commun. 104 59
[14] Rappe A K, Goddard W A 1991 J. Phys. Chem. 95 3358
[15] Rick S W, Stuart S J, Berne B J 1994 J. Chem. Phys. 101 6141
[16] Ma Y, Garofalini S H 2006 J. Chem. Phys. 124 234102
[17] Louwen J N, Vogt E T C 1998 J. Mol. Catal. A 134 63
[18] Ma Y, Chen S D, Xie G F 2009 Acta Phys. Sin. 58 7792 (in Chinese) [马 颖、 陈尚达、 谢国锋 2009 物理学报 58 7792]
[19] Tsuneyuki S, Tsukada M, Aoki H, Matsui Y 1988 Phys. Rev. Lett. 61 869
[20] van Beest W H, Kramer G, Santen R A 1990 Phys. Rev. Lett. 64 1955
[21] Nose S 1984 Mol. Phys. 52 255
[22] Hoover W G 1985 Phys. Rev. A 31 1695
[23] Parrinello M, Rahman A 1980 Phys. Rev. Lett. 45 1196
[24] Soules T F 1979 J. Chem. Phys. 71 4570
[25] Mozzi R L, Warren B E 1969 J. Appl. Crystallogr. 2 164
[26] Narten A H 1972 J. Chem. Phys. 56 1905
[27] Guillot B, Guissani Y 2001 J. Chem. Phys. 114 6720
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