Modeling
and Characterization of Nanophases and Nanostructured Materials:from Molecular
to Macroscopic Scales
- Nanoscale thermodynamics and transport
- Molecular modeling and
statistical mechanics
- Multiscale simulation methods
- Nanostructured and porous materials
- Phase equilibrium and transitions in nanoconfined fluids
- Adsorption in micro- and
mesoporous solids
- Characterization of nanoporous materials
- Adsorption-induced deformation of nanomaterials
- Self-assembled nanophases in surfactant and polymeric systems
- Nanostructure and transport in polyelectrolyte membranes
- Interactions of nanoparticles with soft interfaces and lipid membranes
- Chromatographic separation of polymers and nanoparticles
Our research stands out for its versatility and prolific mixture of fundamental and industry-oriented projects. It is distinguished by a direct focus on practical engineering systems and experimental studies employed for validation and confirmation of theoretical models. The results have important industrial applications in nanobiotechnology, adsorption separations and catalysis, and theory informed design of novel nanomaterials. The current projects include two types of nanomaterials: solid nanoporous materials and soft self-assembled surfactant, polymeric, and nanoparticles systems.
Nanoporous materials, which contain micro- and mesopores, have numerous applications in biotechnology and medicine, electronics, fuel cells, gas and energy storage, catalysis, separations, environmental protection, emission control, and other modern nanotechnologies. They include active carbons, nanotubes and zeolites, mesoporous molecular sieves, silica and other inorganic oxides, nanostructured substrates and chips for biorecognition, polymeric permselective membranes, various fibrous materials, nanocomposites, pharmaceuticals, etc.
Recent revolutionary advances in synthesis of nanoporous materials provide new pathways to engineer unique nanostructures with ordered and hierarchical pore networks tailored for particular applications. However, molecular mechanisms of nanostructure formation and behavior of fluids confined to nanopores are still poorly understood. We apply modern methods of statistical mechanics, ab-initio calculations, atomistic Monte Carlo and molecular dynamics simulations, as well as coarse-grained approaches, to study interactions of fluids with nanostructured materials over a wide range of scales, fruitfully combining multiscale modeling with high-resolution experimental studies. It is greatly rewarding that some of our theoretical methods for the quantitative correlation of adsorption and liquid-vapor phase transitions in nanoconfinements (density functional theory methods known as NLDFT and QSDFT) have been already commercialized and implemented in the software of analytical instruments and are used worldwide for structural characterization of nanoporous materials.
The second area of our research is multiscale modeling of nanoscale self-assembly in soft matter systems, such as micellar solutions, polymer brushes, nanoparticle-polymer composites, lipid and polyelectrolyte membranes. Transport, mechanical, and rheological properties of a self-assembled system critically depend on the specifics of its morphology, which may possess a hierarchical architecture over a wide range of scales. The central problem in modeling of self-assembly is the structure formation on the scales far exceeding the capabilities of atomistic simulations. We elaborated and applied to various systems of practical interest the coarse-grained mesoscopic methods of dissipative particle dynamics (DPD). We designed a new practical approach to the parameterization of DPD models and introduced a novel method of "ghost tweezers" for studies of nanoparticle interaction with soft interfaces and membranes, which emulates lab experiments performed with optical or magnetic tweezers. One of the important developments is a coarse-grained model of proton dissociation and transport.
Practical examples of applications of the proposed DPD methods include micellization in non-ionic and ionic surfactant solutions, conformational transformations in polymer brushes, self-assembly and transport in fuel cell polyelectrolyte membranes, protein folding, translocation of chain molecules through nanopores, and interactions of nanoparticles with polymer grafted surfaces and lipid bilayers. The theoretical and molecular simulation models that we developed constitute the basis for theory informed design of novel nanomaterials, including bioinspired composite structures for biomedical and humane protection applications, some of which were fabricated in my lab. Our work provided practical guidance for the synthesis of novel multicatalyst polyelectrolyte membranes for capture and decontamination of chemical warfare agents. This work resulted in 2 US patents and prototype samples fabricated by our students for testing in US Army research labs.
In our new bio-oriented projects, we attempt to address the topical problems of interactions of engineered and biological nanoparticles, such as coronavirus virions, with physiological environments. We apply multiscale simulations to understand the mechanisms of nanoparticle adhesions to cells and lung surfactant films, nanoparticle effects on stability of lipid membranes, and adsorption of pulmonary and extraneous surfactants on SARS-CoV-2 virions. The practical outcome of these project may help better assess the health risk imposed of airborne nanoparticles and inform the clinical search for surfactant therapies to mitigate and prevent Covid-19 infections.
According to Google Scholar, our works were cited 48,000+ times with the Hirsh citation index of h=80 (80 papers with more than 80 citations)
Citations per year as of 12/01/2025