Phase Transitions in Dense Lipid Monolayers Grafted to a Surface: Monte Carlo Investigation of a Coarse-Grained Off-Lattice Model

Autor:	Kurt Binder, Rudolf Hilfer, F. M. Haas
Rok vydání:	1996
Předmět:	Phase transition Condensed matter physics Chemistry Monte Carlo method General Engineering Condensed Matter::Soft Condensed Matter Tilt (optics) Molecular geometry Chemical physics Phase (matter) Monolayer Physical and Theoretical Chemistry Scaling Lattice model (physics)
Zdroj:	The Journal of Physical Chemistry. 100:15290-15300
ISSN:	1541-5740 0022-3654
DOI:	10.1021/jp9610980
Popis:	Semiflexible amphiphilic molecules end-grafted at a flat surface are modeled by a bead-spring chain with stiff bond angle potentials. Constant density Monte Carlo simulations are performed varying temperature, density, and chain length of the molecules, whose effective monomers interact with Lennard-Jones potentials. For not too large densities and low temperatures the monolayer is in a quasi-two-dimensional crystalline state, characterized by uniform tilt of the (stretched) chains. Raising the temperature causes a second-order transition into a (still solid) phase with no tilt. For the first time, finite size scaling concepts are applied to a model of a surfactant monolayer, and it is found that the technique in this case again is useful to locate the transition more precisely. For comparison, also a one-dimensional version of the model is studied, and directions for future extensions of this modeling are discussed.
Databáze:	OpenAIRE
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