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

Zhitong Jiang,

Zachariah Vicars, Suruchi Fialoke

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Июнь 2, 2025

Computational studies of self-assembly have the potential to provide rich insights into their underlying thermodynamics and identify optimal system conditions for applications such as nanomaterial synthesis or drug delivery. However, both supramolecular transitions can be hindered by free energy barriers, rendering them rare events on molecular time scales making it challenging sample them. Here, we show that use enhanced sampling techniques, when combined with a judiciously chosen set order parameters, offers an efficient robust route characterizing transitions. Specifically, between states different periodicities symmetries reversibly sampled biasing relatively small number Fourier components particle density. We illustrate our approach computing required cleave liquid slab estimating corresponding liquid-vapor surface tension. also characterize energetics transition spherical rod-shaped droplets. These results serve first step toward development systematic computational framework exploring in diverse systems, surfactants block copolymers, self-assembly.

Язык: Английский

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

Zhitong Jiang,

Zachariah Vicars, Suruchi Fialoke

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Июнь 2, 2025

Computational studies of self-assembly have the potential to provide rich insights into their underlying thermodynamics and identify optimal system conditions for applications such as nanomaterial synthesis or drug delivery. However, both supramolecular transitions can be hindered by free energy barriers, rendering them rare events on molecular time scales making it challenging sample them. Here, we show that use enhanced sampling techniques, when combined with a judiciously chosen set order parameters, offers an efficient robust route characterizing transitions. Specifically, between states different periodicities symmetries reversibly sampled biasing relatively small number Fourier components particle density. We illustrate our approach computing required cleave liquid slab estimating corresponding liquid-vapor surface tension. also characterize energetics transition spherical rod-shaped droplets. These results serve first step toward development systematic computational framework exploring in diverse systems, surfactants block copolymers, self-assembly.

Язык: Английский

Процитировано

0