Citation: ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie. Nucleation and Growth of Na₂CO₃ Clusters in Supercritical Water Using Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1691-1700. doi: 10.3866/PKU.WHXB201205032 shu

Nucleation and Growth of Na₂CO₃ Clusters in Supercritical Water Using Molecular Dynamics Simulation

1.
1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China;
2. Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, P. R. China;
3. State Key Laboratory of Coal-Based Low Carbon Energy, ENN Group, Langfang 065001, Hebei Province, P. R. China

Received Date: 28 March 2012
Available Online: 3 May 2012
Fund Project: 国家高技术研究发展计划项目(863) (2011AA05A201) (863) (2011AA05A201) 国家自然科学基金(21106094, 20836005) (21106094, 20836005)国家重点基础研究发展规划项目(973) (2010CB736202)资助 (973) (2010CB736202)

The nucleation and growth of Na₂CO₃ particles in supercritical water were investigated using molecular dynamics simulation. The clustering process of Na₂CO₃ was studied for 1 ns at a series of state points, across temperature and pressure ranges of 700 to 1100 K and 23 to 30 MPa, respectively. The binding energy and radial distribution function analysis showed that the electrostatic interaction was the main factor affecting the whole Na₂CO₃ nucleation process. Under supercritical conditions, the electrostatic interaction of water molecules with Na⁺ and CO₃^2- ions rapidly decreased, allowing Na⁺ and CO₃^2- ions to readily collide with each other to form small Na₂CO₃ clusters. During the initial Na₂CO₃ nucleation process, all the single-ion collisions were complete within 50 ps and the ionic collision rates appeared to be of the order of 1030 cm^-3·s^-1. Furthermore, the effect of temperature was found to be more important than that of the pressure at the nucleation stage and a higher temperature led to an enhanced collision rate and the formation of more initial Na₂CO₃ particles. The further growth of the Na₂CO₃ particles was more dependent on the pressure.
- Supercritical water,
- Sodium carbonate,
- Binding energy,
- Collision rate,
- Molecular dynamics
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Nucleation and Growth of Na₂CO₃ Clusters in Supercritical Water Using Molecular Dynamics Simulation