Simulation and dynamics of entropy-driven, molecular self-assembly processes
- Institut fuer Theoretische Chemie und Strahlenchemie, Universitaet Wien, UZAII, Althanstrasse 14, A-1090 Wien (Austria)
- Santa Fe Institute, 1399 Hyde Park Road, Santa Fe, New Mexico 87501 (United States)
Molecular self-assembly is frequently found to generate higher-order functional structures in biochemical systems. One such example is the self-assembly of lipids in aqueous solution forming membranes, micelles, and vesicles; another is the dynamic formation and rearrangement of the cytoskeleton. These processes are often driven by local, short-range forces and therefore the dynamics is solely based on local interactions. In this paper, we introduce a cellular automata based simulation, the lattice molecular automaton, in which data structures, representing different molecular entities such as water and hydrophilic and hydrophobic monomers, share locally propagated force information on a hexagonal, two-dimensional lattice. The purpose of this level of description is the simulation of entropic and enthalpic flows in a microcanonical, molecular ensemble to gain insight about entropy-driven processes in molecular many-particle systems. Three applications are shown, i.e., modeling structural features of a polar solvent, cluster formation of hydrophobic monomers in a polar environment, and the self-assembly of polymers. Processes leading to phase separation on a molecular level are discussed. A thorough discussion of the computational details, advantages, and limitations of the lattice molecular automaton approach is given elsewhere [B. Mayer and S. Rasmussen (unpublished)]. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 656917
- Journal Information:
- Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 55, Issue 4; Other Information: PBD: Apr 1997
- Country of Publication:
- United States
- Language:
- English
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