Cellular Automata for Simulating Molecular Self-Assembly - Inria - Institut national de recherche en sciences et technologies du numérique
Communication Dans Un Congrès Discrete Mathematics and Theoretical Computer Science Année : 2003

Cellular Automata for Simulating Molecular Self-Assembly

Résumé

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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Dates et versions

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

Identifiants

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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⟩

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