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Volume 14
Issue 10
10.3390/pr14101576
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Atomic-Scale Insights into the Regulatory Mechanisms of Impurity Ions on the Stability and Growth Pathways of CaCO3 Pre-Nucleation Clusters in Tunnel Drainage Systems

by
Donghui Xiao
1,2,
Jianliang Xie
2,
Shiyang Liu
1,4,*,
Dinglue Wu
2,
Yucai Zhang
3,
Yibo Tan
3 and
Benhua Liu
2
1
School of Civil Engineering, Chongqing Jiaotong University, Chongqing 400074, China
2
POLY Changda Engineering Co., Ltd., Guangzhou 541000, China
3
Guilin Outer Ring Expressway, Guilin 511431, China
4
Institute of Future Civil Engineering Science and Technology, Chongqing Jiaotong University, Chongqing 400074, China
*
Author to whom correspondence should be addressed.
Processes 2026, 14(10), 1576; https://doi.org/10.3390/pr14101576
Submission received: 14 April 2026 / Revised: 7 May 2026 / Accepted: 11 May 2026 / Published: 13 May 2026
(This article belongs to the Section Chemical Processes and Systems)
Versions Notes

Abstract

Crystallization and blockage in tunnel drainage systems represent a major challenge in the operation and maintenance of tunnels in karst regions. This study focuses on a tunnel in Guilin, Guangxi, employing a combined approach of field investigation, laboratory characterization, and molecular dynamics (MD) simulations to explore the atomic-scale mechanism of CaCO3 crystallization within the drainage system. Field investigations reveal that the groundwater is dominated by Ca2+ and HCO3− ions, and the crystalline products consist primarily of high-crystallinity single-phase calcite, characterized by typical rhombohedral geometric structures and heterogeneous stacking. Molecular dynamics simulations indicate that the CaCO3 nucleation process is accompanied by the desolvation of Ca2+, while background electrolyte ions exert distinct regulatory effects on the nucleation kinetics. SO42− participates in cluster construction through strong coordination, inducing the formation of loose, chain-like aggregates; conversely, Cl− delays cluster coalescence primarily through charge shielding and steric hindrance effects. Additionally, Na+ influences the overall solution dynamics and the stability of pre-nucleation clusters by constructing stable hydration shells and providing charge neutralization. This research reveals the formation mechanism of tunnel crystallization from a microscopic perspective, providing theoretical support for the prevention and control of crystallization in tunnel drainage systems.
Keywords: tunnel engineering; karst; CaCO3; molecular dynamics; clusters tunnel engineering; karst; CaCO3; molecular dynamics; clusters

Share and Cite

MDPI and ACS Style

Xiao, D.; Xie, J.; Liu, S.; Wu, D.; Zhang, Y.; Tan, Y.; Liu, B. Atomic-Scale Insights into the Regulatory Mechanisms of Impurity Ions on the Stability and Growth Pathways of CaCO3 Pre-Nucleation Clusters in Tunnel Drainage Systems. Processes 2026, 14, 1576. https://doi.org/10.3390/pr14101576

AMA Style

Xiao D, Xie J, Liu S, Wu D, Zhang Y, Tan Y, Liu B. Atomic-Scale Insights into the Regulatory Mechanisms of Impurity Ions on the Stability and Growth Pathways of CaCO3 Pre-Nucleation Clusters in Tunnel Drainage Systems. Processes. 2026; 14(10):1576. https://doi.org/10.3390/pr14101576

Chicago/Turabian Style

Xiao, Donghui, Jianliang Xie, Shiyang Liu, Dinglue Wu, Yucai Zhang, Yibo Tan, and Benhua Liu. 2026. "Atomic-Scale Insights into the Regulatory Mechanisms of Impurity Ions on the Stability and Growth Pathways of CaCO3 Pre-Nucleation Clusters in Tunnel Drainage Systems" Processes 14, no. 10: 1576. https://doi.org/10.3390/pr14101576

APA Style

Xiao, D., Xie, J., Liu, S., Wu, D., Zhang, Y., Tan, Y., & Liu, B. (2026). Atomic-Scale Insights into the Regulatory Mechanisms of Impurity Ions on the Stability and Growth Pathways of CaCO3 Pre-Nucleation Clusters in Tunnel Drainage Systems. Processes, 14(10), 1576. https://doi.org/10.3390/pr14101576

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