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Analysis of spectral and thermodynamic characteristics of nanosystems by quantum chemistry methods

Dissociation of ascorbic acid in aqueous solution

Laboratory of quantum chemistry and chemical physics of nanosystems studies the spatial and electronic structure as well as the mechanisms of transformations of organic and inorganic substances at the molecular level.

Methods: Hartree-Fock theory, perturbation theory, density functional theory, time-dependent density functional theory, semiempirical methods, molecular dynamics in Car-Parrinello and Born-Oppenheimer variants.

Objects we can simulate:

- cluster models for solids;

- adsorption complexes;

ASTM tests for corrosion stability of different materials

Kyiv corrosion laboratory is founded upon Institute of Surface Chemistry in 2003. The laboratory is focused on process, development, investigation and synthesis of paints and varnishes over different metallic substrates.  The laboratory possesses by the unique equipment for corrosion tests (Salt Spay Cabinets, Cyclic Corrosion Chamber, Humidity cabinets, Electrochemical Station, Programmed Ovens and etc.) and supplies all necessary stuffs for preparation and analysis of paints, varnishes and etc.

Quantum chemical studies in pharmacology (in silico modeling of drug-receptor interactions)

Fields around hydrated DNA fragment

Theoretical modeling of drug molecules of medicines allows one to consider the structure, properties and mechanisms of interactions with receptors or other biomolecules in the body. The structural, electronic and energetic characteristics of molecules:

- atomic charges,

- energies of molecular orbitals,

- dipole moments,

- electrostatic potentials,

- ionization potentials,

- electron and proton affinity,

- solvation free energy, etc.

- derived from quantum chemical calculations can be used as molecular descriptors in QSAR - modeling.

Thermodesorption mass spectrometry study of nanooxides systems

SEM image of primary particles of fumed silica.

Time-of-flight one pass temperature programmed desorption mass spectrometry (TPD MS) as a sensitive method permits to distinguish different types of surface functionalities, and to investigate the influence of adsorption/re-adsorption time on solids, polymers etc. This method helps identify correlations between structure of materials and properties of the interfacial layer.

Adsorption studies of disperse and porous materials by gravimetric adsorption method

High vacuum weighing adsorption facility with a McBain–Bark quartz scale

Investigations of adsorption of vapors and gases of various nature and structures allow  a deep insight into not only textural characteristics, but also other important properties of disperse and porous materials and their surfaces, hydrophilic or hydrophobic, acidic or basic, or mosaic.

This technique is most appropriate to determine the structural and adsorption characteristics of disperse or porous materials which are stable upon cooling to temperature of liquid nitrogen.

Adsorption isotherm of

- water,

- benzene,

- hexane,

- diethylamine,

Infrared spectroscopy as a tool to analyze individual and composite materials

Deconvolution of the IR spectrum of fumed alumina/silica/titania in the range of asymmetric Si-O stretching vibrations

Practically all organic and inorganic compounds have characteristic bands in infrared (IR) spectra, e.g. silica has a narrow band of free silanols.

Study of hydrophobic-hydrophilic properties of high dispersed materials

Differential thermal effects of immersion of silica in water and decane vs time

An important characteristic of highly disperse materials is the ability to interact with water that allows one to distinguish hydrophilic and hydrophobic surfaces. The interaction with water plays an important role in many industrial processes, forecasting physical and chemical effects and in the final performance characteristics of the materials. For films and flat surfaces, the hydrophobicity is determined by  the water contact angle, but for powders a method of measurement of heats of immersion in polar and nonpolar liquids (e.g.

Rheological studies of disperse systems

Viscosity vs. shear rate

Rheology is one of the most informative methods to characterize fluids, complex disperse products, as well as polymers solutions and melts, for industrial, food, domestic usage.

Rheological properties are explored to control the quality of products and raw materials.

Rheological studies allow estimating the process characteristics and choosing optimal power of equipment.

Evaluation of rheological characteristics allows studying the chemical, mechanical and thermal processing, as well as the effects of additives and reactions pathways.

Analysis of chemical structure and composition of solids and liquids by high-precision instrumental methods

Methods such as Infrared, UV-vis, NMR spectroscopies, XPS, XRD, temperature-programmed desorption with mass spectrometry (TPD MS), MALDI, thermogravimetry (TG), chromatography, and element analysis allow one to obtain information on chemical structure and composition of solid materials and liquids.

ІЧ-Фур’є спектрометр SPECTRUM BX II виробництва Perkin Elmer

Пропонуємо проведення вимірювань ваших зразків на інфрачервоному Фур'є-спектрометрі SPECTRUM BX II. З його допомогою можно вимірювати спектри пропускання або відбивання досліджуваних об‘єктів.

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