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

Abstract

Using dissipative particle dynamics, we investigate the behavior of a binary mixture, exhibiting demixing in a bulk phase, confined in slit-like pores with walls modified by the stripes of tethered brush of chains. Our main interest is to determine possible morphologies that can be formed inside the pore, depending on the geometrical parameters characterizing the system (the size of the pore and the width of the stripes). In order to describe the observed morphologies we calculate several characteristics, as the density and local temperature profiles, the radii of gyration for the attached polymers, and the minimum polymer-polymer distances in the direction parallel and perpendicular to the pore walls. The summary of our findings is presented as a sketch of the diagram of morphologies.

Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study

“…Therefore, the total number of main and contraflow chains is the same. All beads are assumed to be of the same type, which is reflected in the fact that the parameter figure 1), impenetrable for the beads on both sides by applying the reflection algorithm described in detail in reference [39]. The same reflection algorithm is used at the external walls (solid lines in the same figure) but, alternatively, the periodic boundary conditions can be used in Z direction, similarly to the original reverse flow setup [56][57][58].…”

“…Covering the surface by a polymer brush may introduce a pronounced reduction of friction, which lowers the pressure difference required to maintain the flow through a nanochannel [31]. Flow in polymer brushes has been the subject of numerous simulational studies in recent years [32][33][34][35][36][37][38].Recently, the equilibrium properties of binary mixture confined in a slit-like pore decorated with polymer brush stripes were studied by means of dissipative particle dynamics (DPD) [39,40]. It was found that, depending on the geometrical parameters characterizing the system (the size of the pore and the width of the stripes), several different structures (or morphologies) inside the pore can be formed.…”

“…Recently, the equilibrium properties of binary mixture confined in a slit-like pore decorated with polymer brush stripes were studied by means of dissipative particle dynamics (DPD) [39,40]. It was found that, depending on the geometrical parameters characterizing the system (the size of the pore and the width of the stripes), several different structures (or morphologies) inside the pore can be formed.…”

Shape characteristics of the aggregates formed by amphiphilic stars in water: dissipative particle dynamics study

“…(see, e.g. [13][14][15][16]). With respect to the aggregation of the polyphilic star molecules, there are a number of studies of polymerosomes [17], ABC star block copolymers [18][19][20], as well as related systems, e.g., a mixture of diblock and homopolymers [21].…”

Exploring fluid-solid interfaces with Stefan Sokołowski

“…In certain aspects, similar ideas have been implemented by Sokołowski in the already developed very recent projects. In particular, Sokołowski together with Jaroslav Ilnytskyi and Taras Patsahan (Institute for Condensed Matter Physics of the National Academy of Science of Ukraine) were exploring the formation of structural patterns of mesoscopic objects within the framework of coarse-grained modelling under confinement [48,49] by using dissipative particle dynamics computer simulations. On the other hand, his interest in the elucidation of the role of orientational degrees of freedom in various properties of the homogeneous and inhomogeneous systems gave recent fruits in the density functional and computer simulation studies of the behavior of Janus fluids [50][51][52], and of nowadays fancy, patchy colloids [53].…”