# Atomistic Simulations of Individual Amphiphilic Carbosilane Dendrimers with –(OCH2CH2)n–OCH3 Terminal Groups in Hydrophilic and Hydrophobic Environments and at Interfaces

## TL;DR

This study uses simulations to explore how amphiphilic dendrimers behave in different environments, revealing how their structure and terminal groups affect their shape and interactions.

## Contribution

The paper introduces atomistic simulations of carbosilane dendrimers with varying terminal groups in different solvents and at interfaces, revealing new insights into their conformational behavior.

## Key findings

- Dendrimers adopt compact conformations in water but swell significantly in toluene.
- At the water–air interface, dendrimers adsorb and adopt a biconvex shape with reduced hydrogen bonding.
- R3 dendrimers form more hydrogen bonds due to higher oxygen content, potentially enhancing monolayer stability.

## Abstract

Amphiphilic dendrimers represent a promising class of nanoscale building blocks for functional materials, yet their conformational behavior, solvation, and interfacial activity remain incompletely understood. In this work, we employ atomistic molecular dynamics simulations to investigate G2–G4 carbosilane dendrimers functionalized with ethylene glycol terminal groups of two lengths—R1 (one ethylene glycol unit) and R3 (three units)—in water, toluene, and at fluid interfaces (water–toluene and water–air). Both types of dendrimers adopt compact, nearly spherical conformations in water but swell significantly (~83% in volume for G4) in toluene, a good solvent for the hydrophobic core. At the water–toluene interface, the dendrimers remain fully solvated in the toluene phase and show no surface activity. In contrast, at the water–air interface, they adsorb and adopt a mildly anisotropic, biconvex conformation, with a modest deformation. The total number of hydrogen bonds is reduced by ~50% compared to bulk water. Notably, the R3 dendrimers form more hydrogen bonds overall due to their higher oxygen content, which may contribute to the enhanced stability of their monolayers observed experimentally. These results demonstrate how dendrimer generation as well as terminal group length and hydrophilicity finely tune dendrimer conformation, hydration, and interfacial behavior, which are key factors for applications in nanocarriers, interfacial engineering, and self-assembled materials. The validated simulation protocol provides a robust foundation for future studies of multi-dendrimer systems and monolayer formation.