Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)

TL;DR

This study investigates the self-assembly and phase transition behaviors of diamondoid molecules and derivatives using molecular dynamics simulations and DFT calculations, revealing distinct phase transitions in these systems.

Contribution

It combines MD simulations and DFT calculations to analyze self-assembly and phase transitions of diamondoids and derivatives, providing new insights into their structural behaviors.

Findings

Clear phase transitions observed in all studied molecules.

Self-assembly structures characterized by radial distribution functions.

Simulation trajectories reveal detailed phase transition dynamics.

Abstract

We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, memantine and rimantadine) and two artificial molecules (Adamantane+Na and Diamantane+Na) are studied separately in 125-molecule simulation systems. We performed DFT calculations to optimize their molecular geometries and obtain atomic electronic charges for the corresponding MD simulation, by which we obtained self-assembly structures and simulation trajectories for the seven molecules. Radial distribution functions and structure factors studies showed clear phase transitions for the seven molecules.