Cellular Automata for Simulating Molecular Self-Assembly - Inria - Institut national de recherche en sciences et technologies du numérique Access content directly
Conference Papers Discrete Mathematics and Theoretical Computer Science Year : 2003

Cellular Automata for Simulating Molecular Self-Assembly


We present a lattice gas technique for simulating molecular self-assembly of amphiphilic polymers in aqueous environments. Water molecules, hydrocarbons tail-groups and amphiphilic head-groups are explicitly represented on a three dimensional discrete lattice. Molecules move on the lattice proportional to their continuous momentum. Collision rules preserve momentum and kinetic energy. Potential energy from molecular interactions are also included explicitly. Non-trivial thermodynamics of large scale and long time dynamics are studied. In this paper we specifically demonstrate how, from a random initial distribution, micelles are formed, and grow until they destabilize and divide. Eventually a steady state of growing and dividing micelles is formed.
Fichier principal
Vignette du fichier
dmAB0103.pdf (763.14 Ko) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-01183317 , version 1 (12-08-2015)



Martin Nilsson, Steen Rasmussen. Cellular Automata for Simulating Molecular Self-Assembly. Discrete Models for Complex Systems, DMCS'03, 2003, Lyon, France. pp.31-42, ⟨10.46298/dmtcs.2309⟩. ⟨hal-01183317⟩


110 View
882 Download



Gmail Facebook X LinkedIn More