Grafted polymer layers with chain exchange: A Monte Carlo simulation

Abstract

By introducing a head-group energy of adsorption with the grafting surface, we simulate the grafted polymer layer induding chain exchange with the bulk solution using the bondfluctuation model. The kinetics of adsorption is relatively rapid in short times and becomes much slower in later time as the layer is formed. The self-adjusted surface coverage is measured for different values of chain lengths and head-group energies. We also found that the polymer chains in a grafted layer are replaced by introducing shorter chains of identical head groups, which is also observed in recent experiments.

Nanostructures in a binary mixture confined in slit-like pores with walls decorated with tethered polymer brushes in the form of stripes: Dissipative particle dynamics study

“…Moreover, chemically bonded polymers are used as stationary phases in chromatography. [6][7][8] Theoretical studies of equilibrium properties of surfaces with tethered brushes, as well as such surfaces in contact with fluids, have been carried out employing different approaches, including scaling theories, [9][10][11] classical self-consistent field methods, [12][13][14] mean-field approaches, 15,16 density functional theory, [17][18][19][20][21] and computer simulations at both molecular, [20][21][22][23][24][25][26][27][28][29][30][31][32] and mesoscopic levels. The latter have been mainly based on the dissipative particle dynamics (DPD).…”

Description of fluid-tethered chains interfaces: advances in density functional theories and off-lattice computer simulations

“…The exchange of chains between the brush and the bulk solution is of obvious relevance in understanding the thermodynamics and the kinetics of the formation of a grafted layer. In reference [187], by including a finite head-group adsorption energy, the bond-fluctuation model has been used to simulate…”

Modeling of Nonlinear Optical Phenomena in Host-Guest Systems Using Bond Fluctuation Monte Carlo Model: A Review

“…In spite of being a non-specific model of polymer dynamics, the BFM was successfully used to study a large variety of physical effects in two- and three dimensions like, e.g., static [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ] and dynamic [ 18 , 30 , 31 , 32 , 33 ] properties of linear chains, polymer rings [ 27 , 34 ], polymer blends and interfaces [ 35 , 36 ], gels and networks [ 37 ], glass transition [ 38 , 39 , 40 ], polymer blends [ 41 ], (co)polymers at surfaces [ 42 ], polymer brushes in good solvents [ 43 , 44 , 45 , 46 , 47 , 48 , 49 ], polymer thin films [ 50 , 51 , 52 ], equilibrium polymers [ 29 , 53 , 54 ], general self-assembly [ 55 , 56 , 57 ], networks and gel point [ 58 , 59 , 60 , 61 ], olympic gels [ …”