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Dissipative particle dynamics study of solvent mediated transitions in pores decorated with tethered polymer brushes in the form of stripes
J.M. Ilnytskyi,S.Sokolowski,T. Patsahan
Condensed Matter Physics , 2013,
Abstract: We study self-assembly of a binary mixture of components A and B confined in a slit-like pore with the walls modified by the stripes of tethered brushes made of beads of a sort A. The emphasis is on solvent mediated transitions between morphologies when the composition of the mixture varies. For certain limiting cases of the pore geometry we found that an effective reduction of the dimensionality may lead to a quasi one- and two-dimensional demixing. The change of the environment for the chains upon changing the composition of the mixture from polymer melt to a good solvent conditions provides explanation for the mechanism of development of several solvent mediated morphologies and, in some cases, for switching between them. We found solvent mediated lamellar, meander and in-lined cylinder phases. Quantitative analysis of morphology structure is performed considering brush overlap integrals and gyration tensor components.
Short chains at solid surfaces: wetting transition from a density functional approach
P. Bryk,S. Sokolowski
Physics , 2004, DOI: 10.1063/1.1814075
Abstract: A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of the chain length and with relative strength of the fluid-solid interaction. End segments adsorb preferentially in the first adsorbed layer whereas the concentration of the middle segments is enhanced in the second layer. We observe that the wetting temperature rescaled by the bulk critical temperature decreases with an increase of the chain length. For longer chains this temperature reaches a plateau. For the surface critical temperature an inverse effect is observed, i.e. the surface critical temperature increases with the chain length and then attains a plateau. These findings may serve as a quick estimate of the wetting and surface critical temperatures for fluids of longer chain lengths.
Direct correlation function of square well fluid with wide well: First order mean spherical approximation
S. P. Hlushak,A. Trokhymchuk,S. Sokolowski
Physics , 2009,
Abstract: An analytical expression for square-well fluid direct correlation function (DCF) obtained recently by Tang (Y.Tang, J. Chem. Phys. 127, 164504 (2007)) in the first-order mean spherical approximation is extended for wider well widths (2
On asymptotic analysis of spectral problems in elasticity
Nazarov, S.A.;Sokolowski, J.;
Latin American Journal of Solids and Structures , 2011, DOI: 10.1590/S1679-78252011000100003
Abstract: the three-dimensional spectral elasticity problem is studied in an anisotropic and inhomogeneous solid with small defects, i.e., inclusions, voids, and microcracks. asymptotics of eigenfrequencies and the corresponding elastic eigenmodes are constructed and justified. new technicalities of the asymptotic analysis are related to variable coefficients of differential operators, vectorial setting of the problem, and usage of intrinsic integral characteristics of defects. the asymptotic formulae are developed in a form convenient for application in shape optimization and inverse problems.
Density functional approach for inhomogeneous star polymers
A. Malijevsky,P. Bryk,S. Sokolowski
Physics , 2005, DOI: 10.1103/PhysRevE.72.032801
Abstract: We propose microscopic density functional theory for inhomogeneous star polymers. Our approach is based on fundamental measure theory for hard spheres, and on Wertheim's first- and second-order perturbation theory for the interparticle connectivity. For simplicity we consider a model in which all the arms are of the same length, but our approach can be easily extended to the case of stars with arms of arbitrary lengths.
The liquid-vapor interface of the restricted primitive model of ionic fluids from a density functional approach
A. Patrykiejew,S. Sokolowski,O. Pizio
Physics , 2011, DOI: 10.5488/CMP.14.13603
Abstract: We investigate the liquid-vapor interface of the restricted primitive model for an ionic fluid using a density functional approach. The applied theory includes the electrostatic contribution to the free energy functional arising from the bulk energy equation of state and the mean spherical approximation for a restricted primitive model, as well as the associative contribution, due to the formation of pairs of ions. We compare the density profiles and the values of the surface tension with previous theoretical approaches.
Microscopic structure and thermodynamics of a core-softened model fluid from the second-order integral equations theory
O. Pizio,Z. Sokolowska,S. Sokolowski
Physics , 2011, DOI: 10.5488/CMP.14.13601
Abstract: We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The radial distribution functions are compared with those from singlet integral equations and with computer simulation data. The limits of the region of density anomaly resulting from different approximate theories are established. The obtained results show that the second-order hypernetted chain approximation can be used to describe both the structure and the density anomaly of this model fluid. Moreover, we present the results of calculations of the bridge functions.
Dissipative particle dynamics study of solvent mediated transitions in pores decorated with tethered polymer brushes in the form of stripes
Ja. M. Ilnytskyi,S. Sokolowski,T. Patsahan
Physics , 2013, DOI: 10.5488/CMP.16.13606
Abstract: We study self-assembly of a binary mixture of components A and B confined in a slit-like pore with the walls modified by the stripes of tethered brushes made of beads of a sort A. The emphasis is on solvent mediated transitions between morphologies when the composition of the mixture varies. For certain limiting cases of the pore geometry we found that an effective reduction of the dimensionality may lead to a quasi one- and two-dimensional demixing. The change of the environment for the chains upon changing the composition of the mixture from polymer melt to a good solvent conditions provides explanation for the mechanism of development of several solvent mediated morphologies and, in some cases, for switching between them. We found solvent mediated lamellar, meander and in-lined cylinder phases. Quantitative analysis of morphology structure is performed considering brush overlap integrals and gyration tensor components.
Asymptotic analysis, polarization matrices and topological derivatives for piezoelectric materials with small voids
G. Cardone,S. A. Nazarov,J. Sokolowski
Mathematics , 2009, DOI: 10.1137/08073367X
Abstract: Asymptotic formulae for the mechanical and electric fields in a piezoelectric body with a small void are derived and justified. Such results are new and useful for applications in the field of design of smart materials. In this way the topological derivatives of shape functionals are obtained for piezoelectricity. The asymptotic formulae are given in terms of the so-called polarization tensors (matrices) which are determined by the integral characteristics of voids. The distinguished feature of the piezoelectricity boundary value problems under considerations is the absence of positive definiteness of an differential operator which is non self-adjoint. Two specific Gibbs' functionals of the problem are defined by the energy and the electric enthalpy. The topological derivatives are defined in different manners for each of the governing functionals. Actually, the topological derivative of the enthalpy functional is local i.e., defined by the pointwise values of the governing fields, in contrary to the energy functional and some other suitable shape functionals which admit non-local topological derivatives, i.e., depending on the whole problem data. An example with the weak interaction between mechanical and electric fields provides the explicit asymptotic expansions and can be directly used in numerical procedures of optimal design for smart materials.
Low Temperature Properties of Selected Kramers Rare Earth Oxychlorides
Mat’a? S.,Mihalik M.,Klemke B.,Sokolowski A.
EPJ Web of Conferences , 2013, DOI: 10.1051/epjconf/20134011005
Abstract: In this work, we present low temperature magnetic and electronic properties measured on selected Kramers rare-earth oxychlorides REOCl, RE= Nd, Gd, Dy which adopt the PbFCl-type of structure. Prepared powder samples were characterized by means of standard structural, magnetic and electronic methods as X-ray di raction (300 K), heat capacity (0.3 K - 12 K) and susceptibility measurements (2 K - 300 K, at ambient pressure and hydrostatic pressures up to 0.68 ± 0.01 GPa). Our results indicate new transition to the ordered magnetic state for GdOCl and NdOCl compound at temperatures of 5 K and 1.5 K, respectively. We found small increase of magnetization saturation value of dysprosium oxychloride with an applied hydrostatic pressure, but no remarkable changes occur to antiferromagnetic transition temperature (TN ~ 9.2 K) when a moderate hydrostatic pressure (p ≤ 0.68 ± 0.01 GPa) was applied. Observed deviations from the Curie Weiss behavior below 26 K can be caused by the vicinity of the magnetic ordering temperature, or another magnetic e ects. The single crystal experiments which will solve this opened question are in progress.
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