Phase behavior of Langmuir monolayers with ionic molecular heads: Molecular simulations.

: We carried out Monte Carlo simulations in the N,Π,T ensemble of a Langmuir monolayer coarse-grained molecular model. Considering that the hydrophilic groups can be ionized by modulating acid-base interactions, here we study the phase behavior of a model that incorporates the short-range steric and long-range ionic interactions. The simulations were carried out in the reduced temperature range 0.1≤T* 25. A low-temperature reentrant disorder-order-disorder transition in the positions of the molecular heads and in the collective tilt of the tails was found for all the surface pressure values. It was also found that the molecular tails arranged forming "rotating patterns" in the temperature interval, 0.5

Keywords:

• Ionic bonding
• Quantum mechanics
• Monolayer
• Physics
• Langmuir
• Molecular physics
• Phase diagram
• Surface pressure
• Phase transition
• Thermodynamics
• Ion
• Molecule

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