溶液环境对液相纳米颗粒体系分散稳定性的影响

doi:10.11949/0438-1157.20240355

化工学报 ›› 2024, Vol. 75 ›› Issue (10): 3815-3824.DOI: 10.11949/0438-1157.20240355

• 材料化学工程与纳米技术 • 上一篇下一篇

溶液环境对液相纳米颗粒体系分散稳定性的影响

徐娜¹(), 李子璇¹, 刘子璐², 吕耀东³, 张释文⁴

^1.太原理工大学化学工程与技术学院，化学产品工程山西省重点实验室，山西太原 030024
^2.西安交通大学化学工程与技术学院，陕西西安 710049
^3.杭氧集团股份有限公司，浙江杭州 310014
^4.太原科技大学材料科学与工程学院，山西太原 030024

收稿日期:2024-03-29 修回日期:2024-06-11 出版日期:2024-10-25 发布日期:2024-11-04
通讯作者: 徐娜
作者简介:徐娜（1983—），女，副教授，naxu_xjtu@163.com
基金资助:
国家自然科学基金项目(21908152)

Influence of solution environment on the dispersion stability of nanoparticle liquid system

Na XU¹(), Zixuan LI¹, Zilu LIU², Yaodong LYU³, Shiwen ZHANG⁴

^1.Shanxi Key Laboratory of Chemical Product Engineering, College of Chemical Engineering and Technology, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
^2.College of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, China
^3.Hangzhou Oxygen Plant Group Co. , Ltd. , Hangzhou 310014, Zhejiang, China
^4.School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, Shanxi, China

Received:2024-03-29 Revised:2024-06-11 Online:2024-10-25 Published:2024-11-04
Contact: Na XU

摘要/Abstract

摘要：

分散剂对纳米颗粒的分散效果受溶液环境影响显著。借助粗粒化分子动力学模拟方法，研究了酸碱度、温度及分散剂浓度三个溶液环境因素对含有分散剂的液相纳米颗粒体系分散稳定性的影响。发现分散剂对纳米颗粒的分散性能主要取决于分散剂在纳米颗粒表面的吸附以及分散剂之间的聚集这两个因素，通过两个因素的协同作用实现对纳米颗粒的有效分散。在影响纳米颗粒分散的机制上，分散剂浓度影响吸附于纳米颗粒表面及相互连接形成聚集体的分散剂的相对数量；不同酸碱度会诱导分散剂水解为不同带电性质的改性结构体；温度影响分散剂之间以及分散剂与其他个体之间的连接稳定性。研究可为液相纳米颗粒体系分散稳定性控制提供理论依据。

关键词: 纳米粒子, 分散剂, 稳定性, 动力学理论, 粗粒化分子动力学模拟

Abstract:

The effect of dispersant on the nanoparticle (NP) dispersion in liquid is significantly affected by solution environment. This article uses coarse-grained molecular dynamics simulation methods to study the effects of three solution environmental factors, including pH, temperature and dispersant concentration, on the dispersion stability of liquid nanoparticle systems containing dispersants. It was found that the dispersion effect of dispersant on NPs mainly depends on two aspects, i.e., the adsorptions of dispersant molecules on the NP surface and the aggregations between the dispersant molecules. Through the synergistic action of these two aspects, the dispersant can achieve effective dispersion of NPs. In terms of the mechanisms affecting the NPs dispersion, dispersant concentration affects the relative quantity of dispersant molecules adsorbed on the NP surface and connected with each other forming aggregates; different pH induces the dispersant molecules hydrolyze and modify themselves from electroneutral into electriferous structure in different degree; and temperature affects the stability of connections between dispersant molecules, as well as between dispersant molecule and other individuals in liquid. The above results provide theoretical basis for the control on the dispersion stability of NP liquid system.

Key words: nanoparticles, dispersant, stability, kinetic theory, molecular dynamics simulation of coarse-grained

中图分类号:

TE 08

徐娜, 李子璇, 刘子璐, 吕耀东, 张释文. 溶液环境对液相纳米颗粒体系分散稳定性的影响[J]. 化工学报, 2024, 75(10): 3815-3824.

Na XU, Zixuan LI, Zilu LIU, Yaodong LYU, Shiwen ZHANG. Influence of solution environment on the dispersion stability of nanoparticle liquid system[J]. CIESC Journal, 2024, 75(10): 3815-3824.

图/表 12

图1 基于Martini力场体系的纳米颗粒、水、SMA、HSMA、NH4+、防冻水的粗粒化计算模型

Fig.1 CG models for namoparticle, SMA, HSMA, NH4+, and water/antifreeze water molecules based on Martini force field system

图2 不同体系的构型

Fig.2 Configurations of different systems

图3 T = 298 K时不同分散剂体系中纳米颗粒的分散效果

Fig.3 Dispersion effect of nanoparticles in different dispersant systems at T = 298 K

图4 不同比例分散剂体系中纳米颗粒的最佳分散效果

Fig.4 Optimal dispersion of nanoparticles in systems with different proportions of dispersants

图5 不同温度下分散剂对纳米颗粒的分散作用

Fig.5 Dispersing effect of dispersants on particles at different temperatures

图6 不同时刻下两分散剂体系构型和应力-应变曲线

Fig.6 Configurations and stress-strain curves of two-dispersant systems at different times

图7 SMA、HSMA之间的PMF

Fig.7 PMF between SMA, HSMA

图8 不同浓度SMA体系截面图（为视图清晰，进行纳米颗粒珠子直径扩大到2倍的美化处理）

Fig.8 Cross section of SMA system with different concentrations (embellishment to expand diameter of nanoparticle bead to twice diameter was performed for clarity of view)

图9 纯HSMA体系内纳米颗粒周围各粗粒化珠子的径向分布

Fig.9 Radial distribution of coarse-grained beads around nanoparticles in pure HSMA system

图10 混合体系分散机制示意图

Fig.10 Schematic diagram of dispersion mechanism of hybrid system

图11 两分散剂体系中纳米颗粒的溶剂可及表面积

Fig.11 Solvent-accessibility surface area of nanoparticles in two dispersant systems

图12 两分散剂体系中纳米颗粒表面SC粗粒化珠子的径向分布

Fig.12 Radial distribution of SC coarse-grained beads on surface of nanoparticles in two dispersant systems

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溶液环境对液相纳米颗粒体系分散稳定性的影响

Influence of solution environment on the dispersion stability of nanoparticle liquid system

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