纤维素纳米晶体与金纳米棒的共组装:分子动力学建模的启示。

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Soft Matter Pub Date : 2024-11-06 DOI:10.1039/D4SM00871E
Jiaxin Hou, William Sampson and Ahu Gümrah Dumanli
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引用次数: 0

摘要

本文建立了一个粗粒度分子动力学模型,以探索在不同体积浓度和粒径比的沉积条件下纤维素纳米晶体(CNC)和金纳米棒(AuNRs)的共组装。模拟和统计分析显示,当 AuNR 的体积分数较低时,随着 AuNR 的固体分数增加,AuNR 明显优先附着在 CNC 簇表面。在沉积力作用下,密度驱动的自组装主要由 AuNRs 驱动。从 CNC 到 AuNRs 主导机制的转变揭示了二元粒子系统中多粒子相互作用和有序结构形成的局限性。这项工作为复杂粒子系统的自组装过程提供了基本见解,对于设计和控制物理条件以实现理想的有序结构非常有价值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Co-assembly of cellulose nanocrystals and gold nanorods: insights from molecular dynamics modelling†

Co-assembly of cellulose nanocrystals and gold nanorods: insights from molecular dynamics modelling†

A coarse-grained molecular dynamics model is developed to explore the co-assembly of cellulose nanocrystals (CNCs) and gold nanorods (AuNRs) under sedimentation conditions with varying volumetric concentration and particle-size ratios. Simulations and statistical analysis reveal a noticable preferential attachment of AuNRs on the surface of CNC clusters as the solid fraction of AuNRs was increased when the volumetric fraction of the AuNRs was low. Density-driven self-assembly under sedimentation forces is primarily driven by the AuNRs. This shift in the dominant mechanism from CNCs to AuNRs reveals the limits of multi-particle interactions and formation of ordered structures in binary particle systems. The fundamental insights provided in this work into the self-assembly process in complex particle systems are valuable for the design and control of the physical conditions to achieve desired ordered structures.

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来源期刊
Soft Matter
Soft Matter 工程技术-材料科学:综合
CiteScore
6.00
自引率
5.90%
发文量
891
审稿时长
1.9 months
期刊介绍: Soft Matter is an international journal published by the Royal Society of Chemistry using Engineering-Materials Science: A Synthesis as its research focus. It publishes original research articles, review articles, and synthesis articles related to this field, reporting the latest discoveries in the relevant theoretical, practical, and applied disciplines in a timely manner, and aims to promote the rapid exchange of scientific information in this subject area. The journal is an open access journal. The journal is an open access journal and has not been placed on the alert list in the last three years.
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