Short grafted chains: Monte Carlo simulations of a model for monolayers of amphiphiles

Abstract

Abstract. We present Monte Carlo simulations of a coarse-grained model for Langmuir monolayers of amphiphile molecules on a polar substrate. The molecules are modelled as chains of Lennard-Jones beads, with one slightly larger end bead confined in a planar surface. They are simulated in continuous space under conditions of constant pressure, using a simulation box of variable size and shape. The model exhibits a disordered phase (corresponding to the liquid expanded phase), and various ordered phases (corresponding to the condensed phases) with different types of tilt. We calculate the phase diagrams and characterize the different phases and phase transitions. The effect of varying the chain stiffness is also discussed.

A polarizable coarse-grained water model for dissipative particle dynamics

“…These models aim on an inclusion of characteristic phase transition of lipid monolayers and bilayers. [47][48][49][50][51] We note that other systematic coarse-graining methods exist, 52-54 which in turn are not easily transferable to the formulation of the DPD forces. 55 Throughout the parametrization procedure, we observe different phases of the DPPC membrane, i.e., solvation of DPPC in water and partial domain formation (Figures 3(a) and 3(b)), until we reach an empirical convergence to a membrane with elastic properties, partial density fluctuations, and gaussian curvature (Figure 3(c)).…”

Monte Carlo Simulations of Self‐Assembling Copolymer Brushes

“…[5] Schmid et al performed simulations of off-lattice model of amphiphilic chains on surface and found many ordered phases of the formed monolayer. [6] Drefahl et al simulated amphiphilic monolayers chains formed on nanorough surfaces and determined the influence of the surface roughness on the structure of the layer. [7] Romiszowski and Sikorski developed lattice models of grafted polypeptides and showed the influenced of the amino acid sequence on the brush structure.…”

Computer simulation of grafted polymer chains

“…The brushes formed by homopolymers were the subjects of many theoretical studies [4][5][6]. Heteropolymeric (amphiphilic) brushes also became recently subjects of simulation studies by means of Monte Carlo [7][8][9][10] and molecular dynamics methods [11][12][13]. Structure and morphology of polymer brush formed by amphiphilic chains were also recently studied by means of Monte Carlo simulations [14].…”