Issue 10, 2018

Harnessing complexity in molecular self-assembly using computer simulations

Abstract

In molecular self-assembly, hundreds of thousands of freely-diffusing molecules associate to form ordered and functional architectures in the absence of an actuator. This intriguing phenomenon plays a critical role in biology and has become a powerful tool for the fabrication of advanced nanomaterials. Due to the limited spatial and temporal resolutions of current experimental techniques, computer simulations offer a complementary strategy to explore self-assembly with atomic resolution. Here, we review recent computational studies focusing on both thermodynamic and kinetic aspects. As we shall see, thermodynamic approaches based on modeling and statistical mechanics offer initial guidelines to design nanostructures with modest computational effort. Computationally more intensive analyses based on molecular dynamics simulations and kinetic network models (KNMs) reach beyond it, opening the door to the rational design of self-assembly pathways. Current limitations of these methodologies are discussed. We anticipate that the synergistic use of thermodynamic and kinetic analyses based on computer simulations will provide an important contribution to the de novo design of self-assembly.

Graphical abstract: Harnessing complexity in molecular self-assembly using computer simulations

Article information

Article type
Perspective
Submitted
11 сеп 2017
Accepted
07 фев 2018
First published
07 фев 2018

Phys. Chem. Chem. Phys., 2018,20, 6767-6776

Harnessing complexity in molecular self-assembly using computer simulations

X. Zeng, L. Zhu, X. Zheng, M. Cecchini and X. Huang, Phys. Chem. Chem. Phys., 2018, 20, 6767 DOI: 10.1039/C7CP06181A

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