STCSCMBS

Statistical Thermodynamics and Computer Simulations of Complex Molecules in Bulk and at Surfaces

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 Obiettivo del progetto (Objective)

'The aim of the project is to perform advanced theoretical and computer simulation studies of nonuniform fluids involving complex molecules. It comprises of three work packages: (i) fluids in contact with tethered layers formed on surfaces and in pores, (ii) substrate driven self-assembly of supramolecular structures formed by complex organic molecules, and (iii) substrate induced self-assembly of nanoparticles with chemical dichotomy. The first work package will involve research of thermodynamic properties and microscopic structures of fluids in contact with a single surface and in pores with walls modified by tethered brushes. We intend to study how these properties depend on the molecular parameters of the model, as well as on thermodynamic variables. We plan to perform studies at different levels of modeling of tethered brushes, from molecular to coarse-grained models, and apply different theoretical tools (density functional theory, molecular dynamics and dissipative particle dynamics simulations). The goal of the second work package will be to study the surface-induced self-assembling of Liquid crystalline dendrimers (LCDr) into bulk as well as surface phases.We will develop a range of surface potentials and study the surface driven self-assembly into monolayer and thin films. Then, we shall investigate the surface induced assembly of liquid crystalline dendrimers into bulk phases in wide slit pores and in the cases of the surface anchoring frustration. The third work package involves studies of behavior of Janus particles in the bulk and at surfaces. In particular, we plan to determine the structure and phase behavior of self-assembled phases of simple dichotomic (Janus) molecules. Then, we shall investigate transport phenomena in self-assembled fluid nanostructures formed by dichotomic molecules and attempt to develop realistic models of self-assembled phases formed by complex organic fluids.'

Introduzione (Teaser)

The ability to control novel material systems to tailor their functions relies on understanding their properties and behaviours. EU-funded scientists have enhanced two of the most important models of such systems and applied them with great success.

Descrizione progetto (Article)

The tethered brush is a novel nano-scale material rapidly gaining interest. Looking much like a brush, its bristles are polymer molecules tethered to surfaces. Self-assembled organic molecules or nanoparticles on substrates are another interesting system of molecules attached to surfaces. Self-assembly has become an important route to synthesis of novel multifunctional materials for a plethora of fields.

With the support of EU funding, the project 'Statistical thermodynamics and computer simulations of complex molecules in bulk and at surfaces' (http://stcscmbs.umcs.lublin.pl/ (STCSCMBS)) made a major contribution to the field. Work led to publication of 20 scientific papers with 7 more submitted at this time. Results have also been presented at over 30 scientific conferences and workshops.

Among the many problems addressed was the effects of tethered brushes on the structure and properties of confined single- and multi-component fluids. These systems of grafted chains are widely used in surface modification to impart biocompatibility, environmental response and non-fouling properties.

Scientists also studied systems of colloidal particles in a liquid crystalline environment. This class of soft matter, now called liquid crystal colloids, has become practically ubiquitous. It plays a role in structural materials, engineering devices and household products as well as in many industrial applications.

Finally, the team tackled the interesting phenomena associated with Janus particles that, like their namesake, have two faces. In this case, the spherical nanoparticles have one hydrophobic hemisphere and one hydrophilic. Thanks to this property, Janus particles can self-assemble into a variety of structures from molecular-size micelles to mesoscopic membranes, foams and flake-like phases.

Work led to new versions of perhaps the most important quantum mechanical modelling method used for the past 30 years, the density functional theory. Scientists also developed new methods for the dissipative particle dynamics stochastic simulation method commonly used to simulate systems of particles. These were successfully applied to studies of fluid/tethered and colloid/liquid crystal systems.

Development of novel materials for new devices must be knowledge-based in order to tailor properties according to desired functions. The STCSCMBS project has delivered groundbreaking new models to deal with some of the most important advanced materials in recent years.