|Table of Contents|

Adsorption and Aggregation of Soil Organic Matter at the Quartz-water Interface: Insights from Molecular Dynamics Simulations(PDF)

《地球科学与环境学报》[ISSN:1672-6561/CN:61-1423/P]

Issue:
2025年第06期
Page:
1057-1069
Research Field:
环境与可持续发展
Publishing date:

Info

Title:
Adsorption and Aggregation of Soil Organic Matter at the Quartz-water Interface: Insights from Molecular Dynamics Simulations
Author(s):
ZHANG Chi1*;  MA Hao-zhe1;  LU Wei-li1;  DU Shao-xi2;  REN Rui2;  ZHOU Zhi-yu1;  JIA Han-zhong1
(1. College of Natural Resources and Environment, Northwest A&F University, Yangling 712100, Shaanxi, China; 2. Shaanxi Hydrogeology Engineering Environment Geology Survey Center, Xi'an 710068, Shaanxi, China)
Keywords:
soil organic matter;  mineral-water interface;  molecular dynamics;  quartz;  nanopore;  adsorption;  aggregation
PACS:
S153.6
DOI:
10.19814/j.jese.2025.05028
Abstract:
As the most abundant primary mineral in soil, the interfacial behavior of soil organic matter(SOM)on quartz is a key geochemical process controlling the cycling and stability of soil organic carbon. Molecular dynamics simulations were employed to investigate the key molecular mechanisms, including the interfacial microstructure, aggregation-migration behavior, and conformational dynamics of SOM within nanopores of distinct quartz crystal surfaces((100)-α,(100)-β,(001), and(101)), and to elucidate the regulatory effects of ion types on SOM stability. The simulations were conducted using the CLAYFF force field for quartz and the Amber99SB force field for SOM and ions, with Ca2+ and Mg2+ concentrations of 0.06 mol·L-1 and a duration of 300 ns. The results show that although van der Waals interactions contribute to the adsorption and deposition of SOM on quartz surfaces, they are simultaneously affected by unstable hydrogen bonding and electrostatic repulsion effects. Furthermore, Ca2+ forms dense and stable aggregates through inner-sphere coordination, significantly inhibiting the diffusion of SOM; whereas Mg2+ forms loose aggregate structures through outer-sphere coordination, thereby resulting in higher migration capacity for SOM. This study provides molecular-level insights into the stabilization mechanisms of SOM in quartz nanopores and offers a theoretical basis for regulating the stability of soil carbon pools.

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Last Update: 2025-12-10