Cellular Automata for Simulating Molecular Self-Assembly

Martin Nilsson (1) , Steen Rasmussen (1)

1 LANL - Los Alamos National Laboratory

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.

Mots clés: Cellular Automata; Lattice Gas; Molecular Self-Assembly; Statistical Mechanics; Thermodynamics

Domaines: Mathématique discrète [cs.DM]; Combinatoire [math.CO]; Automates cellulaires et gaz sur réseau [nlin.CG]; Interface homme-machine [cs.HC]

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⟩