The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation

被引：50

作者：

Jiang, Chunhe ^{[1
]}

Li, Kejiang ^{[1
]}

Zhang, Jianliang ^{[1
,2
]}

Qin, Qinghua ^{[1
]}

Liu, Zhengjian ^{[1
]}

Liang, Wang ^{[1
]}

Sun, Minmin ^{[1
]}

Wang, Ziming ^{[1
]}

机构：

[1] Univ Sci & Technol, Sch Met & Ecol Engn, Beijing 100083, Peoples R China

[2] Univ Queensland, Sch Chem Engn, St Lucia, Qld 4072, Australia

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2018年 / 268卷

基金：

加拿大创新基金会; 美国国家科学基金会;

关键词：

Aluminosilicate; Metal oxide; MD simulations; Local structure; Transport properties; BLAST-FURNACE SLAG; MOLTEN COKE ASH; VISCOSITY; TEMPERATURE; REDUCTION; BEHAVIOR; DEPHOSPHORIZATION; DIFFRACTION; FLUIDITY; NEUTRON;

D O I：

10.1016/j.molliq.2018.07.123

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

The effect of CaO and MgO on the structure and properties of aluminosilicate systems were simulated by molecular dynamics method. The local structural order, bonding networks, fluidity, free running temperature and potential energy were analyzed. By comparison, the effects of CaO and MgO on the short-range ordering of aluminosilicates are essentially the same at the same mass fraction. However, in terms of network structure, the damage of the aluminosilicate by MgO is obviously stronger than that of CaO. And the degree of polymerization of magnesium aluminosilicate systems is significantly higher than that of calcium aluminosilicate. The diffusion coefficient of each atom is also higher and the corresponding viscosity is lower in the MgO-Al2O3-SiO2 system. With the increase of metal oxide content, the free running temperature of both systems showed a decreasing trend and the potential energy showed an increasing trend. This paper also fits the linear relationship between potential energy and free running temperature. By comprehensive comparison, under the same mass fraction, the effect of MgO on the aluminosilicate system is stronger than that of CaO. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：762 / 769

页数：8

共 37 条

[1]

FactSage thermochemical software and databases, 2010-2016 [J].

Bale, C. W. ;

Belisle, E. ;

Chartrand, P. ;

Decterov, S. A. ;

Eriksson, G. ;

Gheribi, A. E. ;

Hack, K. ;

Jung, I. -H. ;

Kang, Y. -B. ;

Melancon, J. ;

Pelton, A. D. ;

Petersen, S. ;

Robelin, C. ;

Sangster, J. ;

Spencer, P. ;

Van Ende, M-A. .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2016, 54 :35-53

[2]

Environments of Mg and Al in MgO-Al2O3-SiO2 glasses: A study coupling neutron and X-ray diffraction and Reverse Monte Carlo modeling [J].

Guignard, Marie ;

Cormier, Laurent .

CHEMICAL GEOLOGY, 2008, 256 (3-4) :111-118

[3]

Desulphurisation Process in RH Degasser for Soft-killed Ultra-low-carbon Electrical Steels [J].

He, Shengping ;

Zhang, Guoxing ;

Wang, Qian .

ISIJ INTERNATIONAL, 2012, 52 (06) :977-983

[4]

Neutron diffraction of calcium aluminosilicate glasses and melts [J].

Hennet, Louis ;

Drewitt, James W. E. ;

Neuville, Daniel R. ;

Cristiglio, Viviana ;

Kozaily, Jad ;

Brassamin, Severine ;

Zanghi, Didier ;

Fischer, Henry E. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2016, 451 :89-93

[5]

Insight into dynamics and microstructure of aluminum-silicate melts from molecular dynamics simulation [J].

Hung, P. K. ;

Vinh, L. T. ;

To Ba Van ;

Hong, N. V. ;

Yen, N. V. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2017, 462 :1-9

[6]

Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts [J].

Jakse, N. ;

Bouhadja, M. ;

Kozaily, J. ;

Drewitt, J. W. E. ;

Hennet, L. ;

Neuville, D. R. ;

Fischer, H. E. ;

Cristiglio, V. ;

Pasturel, A. .

APPLIED PHYSICS LETTERS, 2012, 101 (20)

[7]

Jiang T., 2016, METALS, V6

[8]

The Effect of MgO on the Viscosity of the CaO-SiO2-20 wt%Al2O3-MgO Slag System [J].

Kim, Hyuk ;

Kim, Wan Ho ;

Sohn, Il ;

Min, Dong Joon .

STEEL RESEARCH INTERNATIONAL, 2010, 81 (04) :261-264

[9]

Kitamura SY, 2008, STEEL RES INT, V79, P586, DOI [10.1002/srin.200806170, 10.2374/SRI08SP003-79-2008-586]

[10]

Le Roux S, 2010, J APPL CRYSTALLOGR, V43, P181, DOI [10.1107/S0021889809051929, 10.1107/S00218898090511929]

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