碳酸镁结晶过程离子团簇与扩散成核机制

doi:10.19964/j.issn.1006-4990.2021-0344

Abstract

Abstract:

Understanding the nucleation mechanism of ion cluster evolution can better regulate the crystallization process.The effect of crystallization temperature zone and concentration on the nucleation and growth process of solution crystallization was studied based on molecular dynamics simulation,and the evolution of solute ion clusters was discussed.The results showed that the diffusion rate of solute ions was related to the material structure and intermolecular forces,and interacted with cluster evolution during nucleation or grain boundary growth.Within the scope of this study,at the certain solute ion concen-tration（1.71 mol/L）,the system had the strongest nucleation and growth ability at 388 K,which was the best temperature for the grain boundary to guide the growth of AMC and interfere with the combination of Mg²⁺ and H₂O,and the ratio of solute ions adsorbed on the grain boundary was 28.33%.At the certain temperature（298 K）,the ion concentration of 3.99 mol/L was the most conducive to crystal growth.Under this concentration,the ratio of solute ions adsorbed on the grain boundary was 32.14%,and it had the best dehydration effect,which was beneficial to formate anhydrous magnesium carbonate.It provided theoretical basis and guidance for the technological process of obtaining anhydrous magnesium carbonate with good crystallization and uniform morphology.

Key words: cluster evolution, nucleation and growth, molecular dynamics simulation, magnesium carbonate solution, crystal surface

CLC Number:

TQ174

REN Wenzhi,QIANG Weili,LIAN Shijun,LAN Zhong. Ionic clusters and diffusion nucleation mechanism during crystallization of magnesium carbonate[J]. Inorganic Chemicals Industry, 2022, 54(3): 51-58.

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c（MgCO₃）/ （mol·L^-1）	离子数/个		密度/ （g·cm^-3）
c（MgCO₃）/ （mol·L^-1）	CO₃^2-	Mg²⁺	密度/ （g·cm^-3）
0.057	1	1	1.030
0.57	10	10	1.073
1.14	20	20	1.121
1.71	30	30	1.170
2.28	40	40	1.217
2.85	50	50	1.265
3.42	60	60	1.313
3.99	70	70	1.361
4.56	80	80	1.409

项目	原子类型	力场类型	电荷/C
CO₃^2-	C	c3i	+0.395 1
CO₃^2-	O	o1-	-0.798 4
Mg²⁺	Mg	mg+2	+2.000 0
H₂O	H	h1o	+0.410 0
H₂O	O	o2*	-0.820 0

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Inorganic Acid-Base-Salt Committee of CIESC

Ionic clusters and diffusion nucleation mechanism during crystallization of magnesium carbonate

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