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Theory development and computer simulations of confined soft matter objects

Work number - M 65

Proposed by the Institute for Condensed Matter Physics NAS of Ukraine


Authors: T.M. Patsahan, I.Y. Kravtsiv, K.A. Haydukivska


The purpose of the present work is to address a series of fundamental problems in the field of soft matter physics, notably the properties of classical fluids under confinement. We consider a wide spectrum of fluids, including simple and molecular liquids, ionic and colloid systems, liquid metals, liquid crystal nematics, and polymers. The research focuses on the study of structural, dynamic, and thermodynamic properties of these fluids, as well as the analysis of the influence of confinement on their properties as compared to the bulk phase. Different models of confinement are investigated by considering fluids at a hard wall, in a slit-like pore, and in various types of disordered porous media.

In order to solve the problems in focus, we develop new theoretical approaches in addition to applying the available methods of liquid state theory. The proposed methods are implemented in the form of analytical derivations and numerical algorithms. Extensive calculations are carried out leading to the results that considerably enhance our understanding of the phenomena of gas-liquid phase transitions in simple, network-forming, nematic, and ionic fluids; of isotropic-nematic phase transitions in oriented fluids; of layering and structural ordering in polymer melts; of conformational transitions in polymers; and of diffusion processes in simple, molecular, and metal liquids.      

The numerical results obtained from theoretical approaches and computer simulations allow for a quantitative estimate of the shift in critical parameters of simple and ionic liquids depending on the porosity and morphology of a disordered porous medium; for a prediction of the indfluence of confinement on the formation of nematic phases in anisotropic fluids; for understanding of the behavior of universal conformational properties of polymers in an anisotropic medium of a frozen disordered matrix; for obtaining qualitative as well as quantitative estimation of the influence of a porous silicon dioxide on structural and dynamic properties of methane, water, and uranyl ion; and for observation of a rich diversity of mesoscopic phases formed in complex polymer systems and in pores modified by nanostructured polymer brushes.      

The total number of publicationsis 98 including 1 section in a collective monograph, 3 thesis research papers, 37 articles in journals with Scopus indeces (of these 35 are written in English, including 22 in foreign journals). According to Scopus database, the total number of author scitations with regard to the present work is 136, h-index of the work = 8; according to the Google Scholar database, the total number of scitations is 166, h-index = 8.