Issue 17, 2024

Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview

Abstract

Synthesizing reconfigurable nanoscale synthons with predictive control over shape, size, and interparticle interactions is a holy grail of bottom-up self-assembly. Grand challenges in their rational design, however, lie in both the large space of experimental synthetic parameters and proper understanding of the molecular mechanisms governing their formation. As such, computational and theoretical tools for predicting and modeling building block interactions have grown to become integral in modern day self-assembly research. In this review, we provide an in-depth discussion of the current state-of-the-art strategies available for modeling ligand functionalized nanoparticles. We focus on the critical role of how ligand interactions and surface distributions impact the emergent, pre-programmed behaviors between neighboring particles. To help build insights into the underlying physics, we first define an “ideal” limit – the short ligand, “hard” sphere approximation – and discuss all experimental handles through the lens of perturbations about this reference point. Finally, we identify theories that are capable of bridging interparticle interactions to nanoscale self-assembly and conclude by discussing exciting new directions for this field.

Graphical abstract: Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview

Article information

Article type
Review Article
Submitted
24 رجب 1445
Accepted
02 شوال 1445
First published
06 شوال 1445

Soft Matter, 2024,20, 3554-3576

Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview

T. Vo, Soft Matter, 2024, 20, 3554 DOI: 10.1039/D4SM00177J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements