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The aim is to investigate the molecular-level mechanisms of triptycene derivatives self-assembling on solid surfaces.

March 28, 2026Nanoscale HorizonsOpen Access

Molecular dynamics insights into orientation and hexagonal ordering of tripodal triptycenes on solid surfaces

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Molecular dynamics simulations reveal interfacial ordering in triptycene films, suggesting design principles for organic materials.

The aim is to investigate the molecular-level mechanisms of triptycene derivatives self-assembling on solid surfaces.
Conducted all-atom molecular dynamics simulations of three triptycene derivatives.
Examined their assembly structures, thermodynamic stabilities, and interfacial ordering.
Analyzed phase transformations through thermal annealing and packing densities.
Found that antiparallel alignment is stable in bulk, while thin films prefer parallel alignment.
Observed that thermal annealing transformed stair-stepped trilayers into flat bilayers.
Identified that alkoxy substitution patterns significantly influence packing density and phase stability.

Nitta et al. (2026) studied this question.

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