腐植酸
化学
水溶液
分子动力学
溶解度
动态光散射
傅里叶变换红外光谱
溶剂
化学工程
分析化学(期刊)
物理化学
计算化学
色谱法
有机化学
纳米颗粒
工程类
肥料
作者
Tu Lan,Peng Wu,Ziyi Liu,Martin Stroet,Jiali Liao,Zhifang Chai,Alan E. Mark,Ning Liu,Dongqi Wang
标识
DOI:10.1021/acs.est.1c05938
摘要
Molecular dynamics (MD) simulations were performed to investigate the dynamics of humic acid (HA) in an aqueous solution and the influence of pH, temperature, and HA concentration. The HA model employed in MD simulations was chosen and validated using experimental chemical composition data and Fourier transform infrared (FTIR) spectra. The simulations showed that the HA molecule has a strong propensity to adopt a compact conformation in water independent of pH, while the aggregation of HA was found to be pH-dependent. At high pH, the ionized HAs assembled into a thread-like structure, maximizing contact with water. At low pH, the neutral HAs formed a droplet-like aggregate, minimizing contact with the solvent. The simulation results are consistent with experimental data from dynamic light scattering (DLS) measurements and transmission electron microscopy (TEM) imaging. This work provides new insight into the folding and aggregation of HA as a function of pH and a molecular-level understanding of the relationship between the acidity and the structure, solubility, and aggregation of HA, with direct implications for HA-based remediation strategies of contaminated sites.
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