Hydrogen-bond mediated and concentrate-dependent NaHCO3 crystal morphology in NaHCO3–Na2CO3 aqueous solution: Experiments and computer simulations

Qiaoqiao Liu; Guihong Lin; Jian Zhou; Liangliang Huang; Chang Liu

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Hydrogen-bond mediated and concentrate-dependent NaHCO₃ crystal morphology in NaHCO₃–Na₂CO₃ aqueous solution: Experiments and computer simulations

Full Length Article | Updated：2026-01-06

- Hydrogen-bond mediated and concentrate-dependent NaHCO₃ crystal morphology in NaHCO₃–Na₂CO₃ aqueous solution: Experiments and computer simulations
- Chinese Journal of Chemical Engineering Vol. 55, Issue 3, Pages: 49-58(2023)
- Affiliations：
  
  1. College of Chemical Engineering, Nanjing Tech University,Nanjing,China,210009
  2. Zhangjiagang Institute of Nanjing Tech University,Suzhou,China,215699
  3. Guangdong Provincial Key Laboratory for Green Chemical Product Technology, School of Chemistry and Chemical Engineering, South China University of Technology,Guangzhou,China,510640
  4. School of Chemical, Biological & Materials Engineering, University of Oklahoma,Norman,United States,73019
- Author bio：
- Funds：
- DOI：
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- Published：2023
- Accepted：
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crystal morphology in NaHCO
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crystal morphology in NaHCO DOI：

摘要

Abstract

Adding Na

to the NaHCO

cooling crystallizer

using the common ion effect to promote crystallization and improve product morphology

is a new process recently proposed in the literature. However

the mechanism of the impact of Na

on the crystal morphology is still indeterminate. In this work

the crystallization of NaHCO

in water and Na

–NaHCO

aqueous solution was investigated by experiments and molecular dynamics simulations (MD). The crystallization results demonstrate that the morphology of NaHCO

crystal changed gradually from needle-like to flake structure with the addition of Na

. The simulation results indicate that the layer docking model and the modified attachment energy formula without considering the roughness of crystal surface can obtain the crystal morphology in agreement with the experimental results

but the lower molecules of the crystal layer have to be fixed during MD. Thermodynamic calculation of the NaHCO

crystallization process verifies that the comm

on ion effect from Na

and the ionization equilibrium transformation from CO

2–

jointly promote the precipitation of NaHCO

crystal. The radial distribution function analysis indicates that the oxygen atoms of Na

formed strong hydrogen bonds with the hydrogen atoms of the (0 1 1) face

which weakened the hydration of water molecules at the crystal surface

resulting in a significant change in the attachment energy of this crystal surface. In addition

and CO

2–

are more likely to accumulate on the (0 1 1) face

resulting in the fastest growth rate on this crystal surface

which eventually leads to a change in crystal morphology from needle-like to flake-like.

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