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Thermal Sigmatropic Reactions: Overview

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...

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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

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Thermodynamics of Self-Assembly and Supramolecular Transitions Using Enhanced Sampling.

Zhitong Jiang¹, Zachariah Vicars¹, Suruchi Fialoke¹

¹Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States.

Langmuir : the ACS Journal of Surfaces and Colloids

|June 2, 2025

Summary

This summary is machine-generated.

Computational methods can now efficiently study self-assembly and supramolecular transitions by overcoming rare event barriers. Enhanced sampling techniques reveal the thermodynamics of these complex molecular processes.

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Area of Science:

Computational chemistry and physics
Materials science
Chemical engineering

Background:

Computational studies offer insights into self-assembly thermodynamics for applications like nanomaterial synthesis and drug delivery.
Free energy barriers often hinder self-assembly and supramolecular transitions, making them difficult to simulate on molecular timescales.

Purpose of the Study:

To demonstrate an efficient and robust computational method for characterizing self-assembly and supramolecular transition thermodynamics.
To overcome the challenge of sampling rare events in molecular simulations.

Main Methods:

Utilized enhanced sampling techniques combined with carefully selected order parameters.
Biased a small number of Fourier components of particle density to sample transitions between states with different periodicities or symmetries.
Applied the method to calculate the free energy of liquid slab cleavage and estimate liquid-vapor surface tension.

Main Results:

Successfully demonstrated reversible sampling of transitions between states with varying periodicities and symmetries.
Computed the free energy for liquid slab cleavage and estimated liquid-vapor surface tension.
Characterized the free energetics of transitions between spherical and rod-shaped droplets.

Conclusions:

Enhanced sampling techniques with appropriate order parameters provide an efficient route to study self-assembly thermodynamics.
The developed framework facilitates the exploration of transitions in diverse supramolecular systems like surfactants and block copolymers.
This work is a foundational step towards a systematic computational approach for understanding supramolecular self-assembly.