Molecular Dynamics Simulation Study on the Synergistic Regulation of Early Nucleation Mechanism of Calcium Carbonate by NaCl and Additives

LI Mingxu

doi:10.11949/0438-1157.20260082

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Molecular Dynamics Simulation Study on the Synergistic Regulation of Early Nucleation Mechanism of Calcium Carbonate by NaCl and Additives

更新时间：2026-04-29

- Molecular Dynamics Simulation Study on the Synergistic Regulation of Early Nucleation Mechanism of Calcium Carbonate by NaCl and Additives
- CIESC Journal (2026)
- 作者机构：
  
  河南理工大学资源环境学院，河南省焦作市 454000
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20260082
  CLC： TB383.1
- Received：18 January 2026，
  
  Revised：2026-04-28，
  
  Accepted：29 April 2026，
- 稿件说明：
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LI Mingxu. Molecular Dynamics Simulation Study on the Synergistic Regulation of Early Nucleation Mechanism of Calcium Carbonate by NaCl and Additives[J/OL]. CIESC Journal, 2026.
DOI：

LI Mingxu. Molecular Dynamics Simulation Study on the Synergistic Regulation of Early Nucleation Mechanism of Calcium Carbonate by NaCl and Additives[J/OL]. CIESC Journal, 2026. DOI： 10.11949/0438-1157.20260082.

摘要

溶液化学环境对碳酸钙（CaCO

）的成核与生长具有重要影响，背景电解质与添加剂的协同作用尤为关键。为揭示其调控机制，研究采用分子动力学模拟，系统考察了不同NaCl浓度及添加剂条件下CaCO

前驱体系的离子缔合、微观结构演化与动力学特征，通过吸附构型、径向分布函数、配位数、均方位移、结合能及氢键网络分析，阐明溶液环境对其早期成核过程的影响规律。结果表明，在无添加剂体系中，NaCl浓度对Ca

–CO

2–

结合表现出非单调调控：低至中等浓度削弱溶剂化壳层稳定性，促进接触离子对和初级团簇形成，而高浓度下静电屏蔽及Na

竞争配位削弱离子直接相互作用，使团簇趋于松散。添加剂进一步重构Ca

局域配位环境：十六烷基三甲基溴化铵（CTAB）通过空间约束增强离子直接结合并促进前驱团簇生长，而聚丙烯酸（PAA）中羧基的强络合作用与空间位阻显著抑制Ca²⁺–CO

2–

配位与并聚。研究系统揭示了离子强度与添加剂协同调控CaCO

早期成核行为的内在机制，为实验条件下CaCO

晶型与结构的可控调节提供了重要的理论依据。

Abstract

The chemical environment of the solution plays a significant role in the nucleation and growth of calcium carbonate (CaCO

)

with the synergistic effects of background electrolytes and additives being especially crucial. To elucidate the regulatory mechanisms

this study employs molecular dynamics simulations to systematically investigate the ion association

microstructural evolution

and dynamic characteristics of the CaCO

precursor system under different NaCl concentrations and in the presence of additives. Through the analysis of adsorption configurations

radial distribution functions

coordination numbers

mean square displacements

binding energies

and hydrogen bond networks

the study reveals how the solution environment influences the early-stage nucleation process of CaCO

.The results show that in the absence of additives

NaCl concentration exhibits a non-monotonic regulation on the Ca

–CO

2–

binding behavior: low to moderate concentrations weaken the stability of the solvation shell

promoting the formation of contact ion pairs and primary clusters

while at high concentrations

the electrostatic shielding effect and Na⁺ competitive coordination significantly weaken the direct interaction between Ca

and CO

2–

resulting in a looser cluster structure. The additives further restructure the local coordination environment of Ca

: cetyltrimethylammonium bromide (CTAB) enhances the direct binding of ions and promotes the growth of precursor clusters through spatial constraint effects

while the strong chelation of carboxyl groups in polyacrylic acid (PAA) and spat

ial hindrance significantly suppress the Ca

–CO

2–

coordination and aggregation. This study systematically reveals the intrinsic mechanisms by which ionic strength and additives synergistically regulate the early nucleation behavior of CaCO

offering important theoretical insights for the controlled modulation of the crystal form and structure of CaCO

under experimental conditions.

关键词

Keywords

references

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