Citation: LI Yong-Kang, YOU Jing-Lin, WANG Jian, WANG Min, MA Nan, WEI Guang-Chao. Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model[J]. Acta Physico-Chimica Sinica, ;2016, 32(3): 631-637. doi: 10.3866/PKU.WHXB201512281 shu

Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model

1.
State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China

Corresponding author: YOU Jing-Lin,
Received Date: 28 September 2015
Available Online: 28 December 2015
Fund Project: 国家自然科学基金重点项目(50932005) (50932005)国家自然科学基金(20973107,40973046) (20973107,40973046)上海科学技术委员会(12520709200) (12520709200)

Based on the cluster model of molten ternary silicates, the thermodynamic properties, including entropy, enthalpy, and heat capacity of Na₂O-Al₂O₃-SiO₂ at 1473, 1873, and 2000 K were calculated by the modified neglect of differential overlap (MNDO/d) semi-empirical method based on the primitive assumption of clusters in the melt. The mixing free energies of the Na₂O-Al₂O₃-SiO₂ ternary system were derived. The mixing free energy of the Na₂O-Al₂O₃-SiO₂ ternary system is the sum of all the cluster units that exist according to the Boltzmann distribution law. The thermodynamic properties of this ternary silicate melt depend on its microstructure.
- Na₂O-Al₂O₃-SiO₂,
- Cluster model,
- Melt,
- Molar mixing free energy
1. [1]
  (1)Ma, X. C.; Yu, C. M.; Cheng, G. G. Journal of Iron and Steel Research 2011, 5, 3. [马小春, 于春梅, 成国光. 钢铁研究学报, 2011, 5, 3.] doi: 10.3969/j.issn.1001-7208.2011.02.010
2. [2]
  (2) Zhang, J. Journal of Beijing University of Iron and Steel Technology 1988, 10, 412. [张鉴. 北京钢铁学院学报, 1988, 10, 412.] doi: 10.13374/j.issn1001-053x.1988.04.023
3. [3]
  (3) Lü, N. N.; Yu, J. K.; Su, C.; Wang, H. Z. Journal of Northeastern University Natural Science 2013, 34 (12), 1743.[吕宁宁, 于景坤, 苏畅, 王洪章. 东北大学学报(自然科学版), 2013, 34 (12), 1743.]
4. [4]
  (4) Mysen, B. O.; Lucier, A.; Cody, G. D. American Mineralogist2003, 88 (11-12), 1668. doi: 10.2138/am-2003-11-1206
5. [5]
  (5) Lin, P.; Pelton, A. Metallurgical Transactions B 1979, 10 (4), 667. doi: 10.1007/BF02662569
6. [6]
  (6) Masson, C. Journal of the American Ceramic Society 1968, 51(3), 134. doi: 10.1111/jace.1968.51.issue-3
7. [7]
  (7) Ottonello, G. Journal of Non-Crystalline Solids 2001, 282 (1), 72. doi: 10.1016/S0022-3093(01)00330-1
8. [8]
  (8) Zaitsev, A. I.; Arutyunyan, N. A.; Shaposhnikov, N. G.; Zaitseva, N. E.; Burtsev, V. T. Russ. J. Phys. Chem. 2006, 80(3), 335. doi: 10.1134/S0036024406030058
9. [9]
  (9) Glibin, V. P.; King, P. L. Calphad-Comput. Coupling Ph. Diagrams Thermochem. 2015, 49, 19. doi: 10.1016/j.calphad.2015.02.001
10. [10]
  (10) Neuville, D. R.; Cormier, L.; Massiot, D. Chemical Geology2006, 229 (1), 173. doi: 10.1016/j.chemgeo.2006.01.019
11. [11]
  (11) Yang, X. Y.; Vantomme, A.; Xiao, F. S.; Su, B. L.Catalysis Today 2007, 128 (3), 123. doi: 10.1016/j.cattod.2007.07.017
12. [12]
  (12) Liu, Q.; You, J. L.; Wang, Y. Y.; Wang, C. Y.; Wang, J.; Liu, X.W. Spectroscopy and Spectral Analysis 2013, 10, 31. [刘钦, 尤静林, 王媛媛, 王晨阳, 王静, 刘晓伟. 光谱学与光谱分析, 2013, 10, 31.] doi: 10.3964/j.issn.1000-0593(2013)10-2705-06
13. [13]
  (13) Wang, Y. Y.; You, J. L.; Jiang, G. C. Chinese Journal of Inorganic Chemistry 2008, 24 (5), 765. [王媛媛, 尤静林, 蒋国昌. 无机化学学报, 2008, 24 (5), 765.]
14. [14]
  (14) Wang, J.; You, J. L.; Wang, Y. Y. Journal of Synthetic Crystals2013, 3, 4. [王静, 尤静林, 王媛媛. 人工晶体学报, 2013, 3, 4.]
15. [15]
  (15) Wu, J.; Stebbins, J. F. Journal of Non-Crystalline Solids 2010, 356 (41), 2097. doi: 10.1016/j.jnoncrysol.2010.08.015
16. [16]
  (16) You, J.; Jiang, G.; Hou, H. Isomorphic Representations ofHyperfine Structure of Binary Silicates by Interior Stress, VibrationalWavenumber and Special Fractional Dimension. InJournal of Physics: Conference Series; IOP Publishing Ltd.: Singapore 2006; p 25.
17. [17]
  (17) You, J. L.; Jiang, G. C.; Hou, H. Y. Journal of Raman Spectroscopy 2005, 36 (3), 237. doi: 10.1002/jrs.1287
18. [18]
  (18) Wang, W.; You, J. L. Thermodynamic Calculation for LiO₂-SiO₂ and Na₂O-SiO₂ Binary Melt Based on Cluster StructureModel of Molten Silicates. Shanghai University, Shanghai, 2009. [王威, 尤静林. 基于团簇结构模型的Li₂O-SiO₂、Na₂O-SiO₂二元系熔体的热力学性质计算[D]. 上海: 上海大学, 2009.]
19. [19]
  (19) Park, S. Y.; Lee, S. K. Geochimica Et Cosmochimica Acta2014, 147, 26. doi: 10.1016/j.gca.2014.10.019
20. [20]
  (20) Neuville, D.; Cormier, L.; Ligny, D. American Mineralogist2008, 93 (1), 228. doi: 10.2138/am.2008.2646
21. [21]
  (21) You, J. L.; Wang, Y. Y.; Jiang, G. C.; Xie, J.; Yu, X. H.; Mo, X.X. Quantum Chemistry ab initio Calculation Study ofStructure and Raman Spectra of Aluminosilicates. In Xxii International Conference on Raman Spectroscopy, Proceedings of the AIP Conference, Boston, America, Aug 8-13, 2010; Champion, P. M., Ziegler, L. D. Eds.; Elsevier: USA, 2010.
22. [22]
  (22) Segall, M.; Linda, P.; Probert, M. Materials Studio, Version5.5; Accelrys: American, 2010.
23. [23]
  (23) Thiel, W.; Voityuk, A. A. Theoretica Chimica Acta 1992, 81(6), 391. doi: 10.1007/BF01134863
24. [24]
  (24) Thiel, W.; Voityuk, A. A. The Journal of Physical Chemistry1996, 100 (2), 616. doi: 10.1021/jp952148o
25. [25]
  (25) Farnan, I.; Stebbins, J. Journal of the American Chemical Society 1990, 112 (1), 32. doi: 10.1021/ja00157a008
26. [26]
  (26) Rui, L. Physical Chemistry of Inorganic Materials; ChineseConstruction Industry Press: Beijing, 1986; p 194. [瑞伦. 无机材料物理化学. 北京: 中国建筑工业出版社, 1986: 194.]
27. [27]
  (27) Roine, A. HSC Chemistry, Ver 6.1; OutokumpuOy: Finland, 2002.
1. [1]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
2. [2]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
3. [3]
  Danqing Wu , Jiajun Liu , Tianyu Li , Dazhen Xu , Zhiwei Miao . Research Progress on the Simultaneous Construction of C—O and C—X Bonds via 1,2-Difunctionalization of Olefins through Radical Pathways. University Chemistry, 2024, 39(11): 146-157. doi: 10.12461/PKU.DXHX202403087
4. [4]
  Hongyi LI , Aimin WU , Liuyang ZHAO , Xinpeng LIU , Fengqin CHEN , Aikui LI , Hao HUANG . Effect of Y(PO₃)₃ double-coating modification on the electrochemical properties of Li[Ni_0.8Co_0.15Al_0.05]O₂. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1320-1328. doi: 10.11862/CJIC.20230480
5. [5]
  Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
6. [6]
  Juan Guo , Mingyuan Fang , Qingsong Liu , Xiao Ren , Yongqiang Qiao , Mingju Chao , Erjun Liang , Qilong Gao . Zero thermal expansion in Cs₂W₃O₁₀. Chinese Chemical Letters, 2024, 35(7): 108957-. doi: 10.1016/j.cclet.2023.108957
7. [7]
  Haojie Duan , Hejingying Niu , Lina Gan , Xiaodi Duan , Shuo Shi , Li Li . Reinterpret the heterogeneous reaction of α-Fe₂O₃ and NO₂ with 2D-COS: The role of SDS, UV and SO₂. Chinese Chemical Letters, 2024, 35(6): 109038-. doi: 10.1016/j.cclet.2023.109038
8. [8]
  Wenlong LI , Xinyu JIA , Jie LING , Mengdan MA , Anning ZHOU . Photothermal catalytic CO₂ hydrogenation over a Mg-doped In₂O_3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421
9. [9]
  Dong-Xue Jiao , Hui-Li Zhang , Chao He , Si-Yu Chen , Ke Wang , Xiao-Han Zhang , Li Wei , Qi Wei . Layered (C5H6ON)2[Sb2O(C2O4)3] with a large birefringence derived from the uniform arrangement of π-conjugated units. Chinese Journal of Structural Chemistry, 2024, 43(6): 100304-100304. doi: 10.1016/j.cjsc.2024.100304
10. [10]
  Xuanzhu Huo , Yixi Liu , Qiyu Wu , Zhiqiang Dong , Chanzi Ruan , Yanping Ren . Integrated Experiment of “Electrolytic Preparation of Cu₂O and Gasometric Determination of Avogadro’s Constant: Implementation, Results, and Discussion: A Micro-Experiment Recommended for Freshmen in Higher Education at Various Levels Across the Nation. University Chemistry, 2024, 39(3): 302-307. doi: 10.3866/PKU.DXHX202308095
11. [11]
  Xinpeng LIU , Liuyang ZHAO , Hongyi LI , Yatu CHEN , Aimin WU , Aikui LI , Hao HUANG . Ga₂O₃ coated modification and electrochemical performance of Li_1.2Mn_0.54Ni_0.13Co_0.13O₂ cathode material. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1105-1113. doi: 10.11862/CJIC.20230488
12. [12]
  Xiuzheng Deng , Changhai Liu , Xiaotong Yan , Jingshan Fan , Qian Liang , Zhongyu Li . Carbon dots anchored NiAl-LDH@In₂O₃ hierarchical nanotubes for promoting selective CO₂ photoreduction into CH₄. Chinese Chemical Letters, 2024, 35(6): 108942-. doi: 10.1016/j.cclet.2023.108942
13. [13]
  Yubang Li , Xixi Hu , Daiqian Xie . The microscopic formation mechanism of O + H2 products from photodissociation of H2O. Chinese Journal of Structural Chemistry, 2024, 43(5): 100274-100274. doi: 10.1016/j.cjsc.2024.100274
14. [14]
  Cuiwu MO , Gangmin ZHANG , Chao WU , Zhipeng HUANG , Chi ZHANG . A(NH₂SO₃) (A=Li, Na): Two ultraviolet transparent sulfamates exhibiting second harmonic generation response. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1387-1396. doi: 10.11862/CJIC.20240045
15. [15]
  Kunyao Peng , Xianbin Wang , Xingbin Yan . Converting LiNO₃ additive to single nitrogenous component Li₂N₂O₂ SEI layer on Li metal anode in carbonate-based electrolyte. Chinese Chemical Letters, 2024, 35(9): 109274-. doi: 10.1016/j.cclet.2023.109274
16. [16]
  Tong Zhou , Xue Liu , Liang Zhao , Mingtao Qiao , Wanying Lei . Efficient Photocatalytic H₂O₂ Production and Cr(VI) Reduction over a Hierarchical Ti₃C₂/In₄SnS₈ Schottky Junction. Acta Physico-Chimica Sinica, 2024, 40(10): 2309020-. doi: 10.3866/PKU.WHXB202309020
17. [17]
  Jiahong ZHENG , Jingyun YANG . Preparation and electrochemical properties of hollow dodecahedral CoNi₂S₄ supported by MnO₂ nanowires. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1881-1891. doi: 10.11862/CJIC.20240170
18. [18]
  Ping Lu , Baoyin Du , Ke Liu , Ze Luo , Abiduweili Sikandaier , Lipeng Diao , Jin Sun , Luhua Jiang , Yukun Zhu . Heterostructured In2O3/In2S3 hollow fibers enable efficient visible-light driven photocatalytic hydrogen production and 5-hydroxymethylfurfural oxidation. Chinese Journal of Structural Chemistry, 2024, 43(8): 100361-100361. doi: 10.1016/j.cjsc.2024.100361
19. [19]
  Yang Xia , Kangyan Zhang , Heng Yang , Lijuan Shi , Qun Yi . 构建双通道路径增强iCOF/Bi₂O₃ S型异质结在纯水体系中光催化合成H₂O₂性能. Acta Physico-Chimica Sinica, 2024, 40(11): 2407012-. doi: 10.3866/PKU.WHXB202407012
20. [20]
  Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(582)
HTML views(40)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Molar Gibbs Mixing Free Energy Calculation for a Na2O-Al2O3-SiO2 Ternary Melt Based on the Cluster Model

Metrics

通讯作者: 陈斌, bchen63@163.com

Molar Gibbs Mixing Free Energy Calculation for a Na₂O-Al₂O₃-SiO₂ Ternary Melt Based on the Cluster Model