Molecular Dynamic Regulation of Na and Mg Ions on Lithium Carbonate Crystallisation in Salt Lakes

Abstract

Lithium carbonate (Li₂CO₃) was synthesised by adding sodium (Na) and magnesium (Mg) ions into a lithium chloride solution at different concentrations, followed by the addition of an appropriate sodium carbonate solution. Then, the morphology, purity and particle size of Li₂CO₃ crystals were investigated. The Na and Mg ions had negligible and remarkable effects, respectively, on the product purity; however they both greatly influenced its morphology. Their effects on the nucleation and growth rates, the radial distribution function and the diffusion behaviour of the synthesised Li₂CO₃ were investigated via molecular dynamics methods; the Na ions slowed down the crystal nucleation and growth rates, while the Mg ions accelerated them. Moreover, the Mg ions rendered the system short-range ordered and long-range disordered and also increased the diffusion coefficient. The results of this study showed that Mg ions are one of the most important factors influencing the purity and yield of Li₂CO₃.

Keywords

sodium / magnesium / purity / particle size / diffusion coefficient / analytical kinetics

References

[1] Hao Y, Zhang Q, Li G, et al. Synergistic Lithium Extraction from Mixed Brines of Jiezechaka and Longmucuo Salt Lakes in Tibet[J]. Inorganic Chemicals Industry, 2013, 45(6): 27-31.

[2] Duan S, Sun Y, Song X. Study on Preparation of Lithium Carbonate Via Reactive Crystallization from Old Salt Brine[J]. Shandong Chemical Industry, 2018, 47(3): 5-13.

[3] Nie Z, Bu L, Wang Y, et al. Industrial Technology for Separation of Lithium from Magnesium Rich Salt Lake Brines[J]. Inorganic Chemicals Industry, 2013, 45(5): 1-4.

[4] SONG P-S, LI W, SUN B, et al. Recent Development on Comprehensive Utilization of Salt Lake Resources[J]. Chinese Journal of Inorganic Chemistry, 2011, 27(5): 801-805.

[5] YU J, ZHENG M, WU Q. Research Progress of Lithium Extraction Process in Lithium-containing Salt Lake[J]. Chemical Industry and Engineering Progress, 2013, 32(1): 13-21.

[6] Song P-S. Comprehensive Utilization of Salt Lake and Related Resources[J]. Journal of Salt Lake Research, 2000, 8(2): 33-36.

[7] Wang J, Gao S, Xu K, et al. Study on the Technoligieal Method for Extraetion Li₂SO₄ from Brine[J]. Journal of Salt Lake Research, 1994, 2(4): 31-34.

[8] ZHAO C, SUN Z, ZHENG X, et al. Research Progress of Lithium Carbonate Preparation and Purification Process[J]. The Chinese Journal of Process Engineering, 2017, 18(4): 8-14.

[9] Kenta O, Yoji M, Akinari S, et al. Modelling of Column Cithium Desorption from Li⁺ -loaded Adsorbent Obtained by Adsorption from Salt Brin[J]. e, Hydrometallurgy, 2017, 169: 31-40.

[10] Huaiyou W, Yuan Z, Baoqiang D, et al. Recovery of Both Magnesium and Lithium from High Mg/Li Ratio Brines Using a Novel Process[J]. Hydrometallurgy, 2018, 175: 102-108.

[11] Jeon Woong An, Dong Jun Kang, Khuyen Thi Tran, et al. Recovery of Lithium from Uyuni Salar Brine[J]. Hydrometallurgy, 2012(117–118): 64–70

[12] King H E, Salisbury A, Huijsmans J, et al. Influence of Inorganic Solution Components on Lithium Carbonate Crystal Growth[J]. Cryst. Growth Des., 2019, 19: 6 994-7 006.

[13] FengHai Liu, WenYan Tian, XiaoQing Yang, et al. Hydrogen-bonding and Dielectric Response of N, N-dimethylacetamide Aqueous Solutions Under E/M Fields Using Molecular Dynamics[J]. Journal of Molecular Liquids, 2014(197): 100–105

[14] Jianchuan Liu, Guozhu Jia, Zhou Lu. Dielectric Properties of Pyridine Derivative-Water Clusters: Molecular Dynamics Simulation[J]. Journal of Molecular Liquids, 2017(241): 984–991

[15] Wang J, Wolf R M, Caldwell J W, et al. Development and Testing of a General AMBER force Field[J]. Journal of Computational Chemistry, 2004(25): 1 157–1 174

[16] Jorgensen W L, Chandrasekhar J, Madura J D, et al. Comparison of Simple Potential Functions for Simulating Liquid Water[J]. J. Chem. Phys., 1983, 79(2): 926-935.

[17] Humphrey W, Dalke A, Schulten K. VMD — Visual Molecular Dynamics[J]. Molec. Graphics, 1996, 14: 33-38.

[18] Mohammad Sheikh Hassani, Gholamreza Asadollahfardi, Seyed Fazlolah Saghravani, et al. The Difference in Chloride Ion Diffusion Coefficient of Concrete Made with Drinking Water and Wastewater[J]. Construction and Building Materials, 2020(231): 117 182

[19] Andrey O Doroshenko, Alexander V Kyrychenko, Oksana M Valyashko, et al. 4′-Methoxy-3-Hydroxyflavone Excited State Intramolecular Proton Transfer Reaction in Alcoholic Solutions: Intermolecular Versus Intramolecular Hydrogen Bonding Effect[J]. Journal of Photochemistry & Photobiology A: Chemistry, 2019(383): 111 964

[20] Li Wen, Wang Wensen, Zhang Yingnan, et al. Highly Efficient Water Desalination in Carbon Nanocones[J]. Carbon, 2018(129): 374–379

[21] Zhang Peng, Hou Dongshuai, Liu Qing, et al. Water and Chloride Ions Migration in Porous Cementitious Materials: An Experimental and Molecular Dynamics Investigation[J]. Cement and Concrete Research, 2017(102): 161–174

[22] Dorota Swiatla-Wojcik,Joanna Szala-Bilnik. High Temperature Aqueous Solvent Effect on Translational and Hydrogen Bond Dynamics of the Hydroxyl Radical -MD Simulation Study[J]. The Journal of Supercritical Fluids, 2019(145): 103–110

[23] Liu X, Chen X, He L, et al. Study on Extraction of Lithium from Salt Lake Brine by Membrane Electrolysis[J]. Desalination, 2015, 376: 35-40.

[24] FengHai Liu, WenYan Tian, XiaoQing Yang, et al. Hydrogen-bonding and Dielectric Response of N,N-dimethylacetamide Aqueous Solutions Under E/M Fields Using Molecular Dynamics[J]. Journal of Molecular Liquids, 2014(197): 100–105

[25] Chen Xia, Wang Yan, Wu Lianying, et al. A New Model in Correlating and Calculating the Diffusion-coefficient of Electrolyte Aqueous Solutions[J]. Fluid Phase Equilibria, 2019(485): 120–125

[26] Xu B, Liu C, Zhou D-M, et al. Molecular Dynamics Simulation of Metal Ion-lipid Bilayer Interactions[J]. Journal of Agro-Environment Science, 2019, 38(7): 1 482-1 489.

[27] Yang W, Chen R-P, Kang X. Application of Molecular Dynamics Simulation Method in Micro-properties of Clay Minerals[J]. Chinese Journal of Geotechnical Engineering, 2019, 41(1): 181-184.