Abstract
The static properties of two-dimensional athermal polymer solutions were studied by performing Monte Carlo lattice simulations using the cooperative motion algorithm (CMA) and taking into account the presence of explicit solvent molecules. The simulations were performed for a wide range of polymer chain lengths N (16–1024) and concentrations φ (0.0156–1). The results obtained for short chains (N < 256) were in good agreement with those given by previous simulations. For the longest chains (512 or 1024 beads), some unexpected behavior was observed in the dilute and semidilute regimes. A pronounced change in the concentration dependence of chain size and shape was observed below a certain critical concentration (0.6 for the longest chains under consideration, consisting of 1024 beads). Longer chains became more extended below this concentration. The behavior of the single-chain structure factor confirmed these changes in the fractal dimension of the chain as a function of the concentration. The observed phenomena are related to the excluded volume of solvent molecules, which causes the chain statistics to be modified in the vicinity of other chains; this effect is important in strictly 2D systems.Graphical abstractExtended long chains at moderate density with solvent molecules inside coils.
Highlights
The behavior of polymer chains in two-dimensional systems has attracted considerable interest in recent years [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19]
The case of a two-dimensional athermal polymer solution is very interesting from a polymer physics perspective
In our previous paper [37], we reported the results obtained from Monte Carlo simulations of 2D athermal polymer solutions performed using the cooperative motion algorithm (CMA) developed by T
Summary
The behavior of polymer chains in two-dimensional systems has attracted considerable interest in recent years [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19]. The investigation of polymer ultrathin films has recently become one of the most interesting research directions in materials science This is due to the enormous success of organic electronic devices such as OTFTs (organic thin-film transistors), OPVDs (organic photovoltaic devices), and OLEDs (organic light-emitting diodes), which offer unique advantages over well-known amorphous silicon electronics [20]. Maier and Rädler used labeled DNA molecules adsorbed on the surfaces of charged lipid bilayers [3, 4], Lin at al. studied
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