Nilsson, Martin and Rasmussen, Steen - Cellular Automata for Simulating Molecular Self-Assembly

dmtcs:2309 - Discrete Mathematics & Theoretical Computer Science, January 1, 2003, DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03)
Cellular Automata for Simulating Molecular Self-Assembly

Authors: Nilsson, Martin and Rasmussen, Steen

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.


Volume: DMTCS Proceedings vol. AB, Discrete Models for Complex Systems (DMCS'03)
Section: Proceedings
Published on: January 1, 2003
Submitted on: November 21, 2016
Keywords: Cellular Automata,Lattice Gas,Molecular Self-Assembly,Statistical Mechanics,Thermodynamics,[INFO.INFO-DM] Computer Science [cs]/Discrete Mathematics [cs.DM],[MATH.MATH-CO] Mathematics [math]/Combinatorics [math.CO],[NLIN.NLIN-CG] Nonlinear Sciences [physics]/Cellular Automata and Lattice Gases [nlin.CG],[INFO.INFO-HC] Computer Science [cs]/Human-Computer Interaction [cs.HC]


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