DMTCS Proceedings, Discrete Models for Complex Systems, DMCS'03

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DMTCS Conference vol AB (2003), pp. 31-42


Discrete Models for Complex Systems, DMCS'03

Michel Morvan and Éric Rémila (eds.)

DMTCS Conference Volume AB (2003), pp. 31-42

author: Martin Nilsson and Steen Rasmussen
title: Cellular Automata for Simulating Molecular Self-Assembly
keywords: Cellular Automata, Lattice Gas, Molecular Self-Assembly, Statistical Mechanics, Thermodynamics
abstract: 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.
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reference: Martin Nilsson and Steen Rasmussen (2003), Cellular Automata for Simulating Molecular Self-Assembly, in Discrete Models for Complex Systems, DMCS'03, Michel Morvan and Éric Rémila (eds.), Discrete Mathematics and Theoretical Computer Science Proceedings AB, pp. 31-42
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