Geodesic
Cellular Automata for Simulating Molecular Self-Assembly
Discrete mathematics & theoretical computer science, DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03), DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03) (2003).

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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.
DOI : 10.46298/dmtcs.2309
Classification : 05A05, 05A15 
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     author = {Nilsson, Martin and Rasmussen, Steen},
     title = {Cellular {Automata} for {Simulating} {Molecular} {Self-Assembly}},
     journal = {Discrete mathematics & theoretical computer science},
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Nilsson, Martin; Rasmussen, Steen. Cellular Automata for Simulating Molecular Self-Assembly. Discrete mathematics & theoretical computer science, DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03), DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03) (2003). doi : 10.46298/dmtcs.2309. http://geodesic.mathdoc.fr/articles/10.46298/dmtcs.2309/

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