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.

Source : oai:HAL:hal-01183317v1

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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