A calculation scheme is proposed for assessing and predicting storage and loss moduli. The examination is based on atomic constants, which take into account the contribution of each atom and polar group and the van der Waals volume and shear modulus at high frequencies. The obtained relationship makes it possible to calculate the shear modulus and storage and loss moduli as a function of frequency, temperature, and molecular weight distribution.

The effect of nanotubes and nanofibres on the stress relaxation of nanocomposites based on high-density polyethylene (HDPE) was studied. It was found that a very low concentration of multiwall nanotubes (0.1 wt%) leads to a significant increase in the relaxing stresses over the entire period of relaxation. Generalised curves of the relaxation process were plotted, and it was found that the greatest reinforcing effect is rendered by the multiwall nanotubes with the greatest specific surface.

Nanocomposites based on polyepoxy isocyanurate crosslinked systems of different chemical composition were produced in order to investigate the specific effect of technical nanocarbon on each individual polymer network. Monodispersed carbon particles were produced by methane chlorination conducted in a continuous reactor in a non-equilibrium regime with a chlorine deficit. The dependences of the forced elasticity limit, stress relaxation, etc., on the degree of filling were analysed. The possibility of interphase interaction between a specific polyepoxy isocyanurate network and ‘nanofiller’ was investigated. It was shown that a fairly low concentration (1 wt%) of monodispersed carbon particles of 20–25 nm size leads to a 25–30% increase in the elastic modulus and forced elasticity limit; similarly, the relaxation characteristics are also increased. It was established that improvement in a number of such properties is connected with the greater influence of interphase interactions between the polymer and filler on account of the large surface layer area.

A scheme has been developed for calculating the flow temperature, T f , of a system containing a polymer and nanoparticles. The chemical structure of the polymer and nanoparticles, the intermolecular interaction between polymer and nanoparticle when the latter is modified with polar groups, the van der Waals volume and the molecular weight of the polymer, and the concentration and shape of the nanoparticles were taken into account. The dependences of T f on the radius of the nanoparticles, their concentration, and the number of polar groups grafted to their surface have been established. The calculation scheme has been computerised and is a separate option in the ‘Kaskad’ computer program developed by INEOS.

To discover the direct influence of technical nanocarbon on certain polymer networks, nanocomposites based on polyepoxyisocyanurate network systems of different structure were obtained. Mono-disperse carbon particles were obtained from chlorination of methane, realized in a flow reactor in a non-equilibrium mode with a deficit of chlorine. Dependencies of yield strength, stress relaxation etc. on wt. % of carbon nanoparticles were analyzed. It was shown that even small concentration of nanoparticles (1 wt. %), size of particles 20-25 nm. increased elasticity modulus up to 25-30%; at the same time relaxation properties were also improved. Such an improvement is concerned with a higher influence of interfacial interaction between polymer and nano-filler because of a large area of the surface layer.

A scheme has been developed for calculating the glass transition temperature and flow temperature of plasticised polymers. The scheme takes into account the chemical structure of the polymer and plasticiser, the molecular weight of the polymer, the intermolecular interaction between the polymer and plasticiser, the van der Waals volume of the repeating unit of the polymer and the plasticiser molecule, and the plasticiser concentration. The thinning effect is also taken into account, as manifested by a reduction in the viscosity of the polymer–plasticiser system with increasing plasticiser concentration.

A calculation scheme has been developed for estimating the forced elasticity limit and viscosity of a system containing a polymer and a solvent (plasticiser). Allowance is made for the chemical structure of the polymer and solvent, the intermolecular interaction between the polymer and solvent, the van der Waals volume and the molecular weight of the repeating unit of the polymer and the solvent molecule, and the solvent concentration. The temperature dependences of viscosity are obtained. The calculation scheme has been computerised and forms a separate option in the ‘Kaskad’ computer program (INEOS).

A scheme has been developed for calculating the glass transition temperature of a system containing a polymer and two different solvents. Account is taken of the chemical structure of the polymer and solvents (one of them may be a plasticiser), the intermolecular interaction between the polymer and solvents, and also between the solvents themselves, the van der Waals volume of the repeating unit of the polymer and molecules of both solvents, and their concentration.

Изучено влияние нанотрубок и нановолокон на релаксацию напряжения нанокомпозитов на основе полиэтилена низкого давления (ПЭНД). Найдено, что очень малая концентрация многостенных нанотрубок (0.1 мас. %) приводит к значительному повышению релаксирующих напряжений на всем протяжении процесса релаксации. Построены обобщенные кривые процесса релаксации и найдено, что наибольшим усиливающим эффектом обладают многостенные нанотрубки УНТ 1 , характеризующиеся наибольшей удельной поверхностью.

Calculation scheme is suggested for estimating the flow temperature T f of the system containing the polymer and nanoparticles. The chemical structure of the polymers and nanoparticles, the intermolecular interaction between the polymer and nanoparticles at their modification by polar groups, the van der Waals volume and molecular weight of the polymer, the concentration and form of the nanoparticles has been taken into account. The dependencies of T f on the nanoparticle radius, their concentrations, number of polar groups grafted to the nanoparticle surface are plotted. The design scheme is computerized and included as a separate option into computer programs Cascade (INEOS RAS).

The calculation scheme for evaluation of the glass transition temperature and the flow temperature of plasticized polymers has been suggested. The scheme takes into account the chemical structure both of and plasticizer, molecular weight, intermolecular interactions between the and the plasticizer, the van der Waals volume of the repeating unit of the and molecule a plasticizer, the concentration. Also a dilution effect, which influences on reducing the viscosity of the polymer + plasticizer with increasing concentration of plasticizer, also is bear in mind.

Calculation scheme is suggested for estimating the yield strength and viscosity of the system containing the polymer and solvent (plasticizer). The chemical structure both of the polymer and solvent, the intermolecular interaction between the polymer and solvent, the van der Waals volume and molecular weight of the repeating unit of the polymer and solvent molecules, the concentration of the solvent has been taken account. The temperature dependence of the viscosity is plotted. The design scheme is computerized and included as a separate option into computer programs Cascade (INEOS RAS).

The dependences of the rubbery modulus of nanocomposites on the concentration of nanoparticles and their size were analysed. The chemical structure of the polymer network and the number of recurrent units of the linear chains between crosslinked points were taken into account. Experimental verification was done on the basis of styrene butadiene rubber filled with SiO2 particles.

An analytical model has been designed to predict the water permeabilities of polymeric nanocomposites. The chemical structure and concentration of the polymer, the chemical structure of the nanoparticle surface, the concentration of nanoparticles in the composite, the concentration of polar functional groups at the surface, and the nanoparticle size and shape were taken into account. The concentrations of nanoparticles and polar groups have the most profound effect on permeability. The effects of the size distribution and orientation of anisometric nanoparticles on permeability were analyzed. The calculation method is computerized and included as a special option in the CASCADE computer program (Institute of Organoelement Compounds, RAS), which allows calculation and prediction of the permeabilities of nanocomposites after the chemical structures and data on specified parameters of nanoparticles are entered into a computer.

A theoretical analysis was made of the effect of nanoparticles on the glass transition temperature of polymer nanocomposites. Account was taken of the effect of the chemical structure of the polymer matrix and the concentration, size, and shape of the nanoparticles. Experimental checking was done for nanocomposites based on copolymers of styrene butadiene rubber, polyisoprene, and polybutadiene.

A calculation scheme for prediction of the water permeability through polymers has been developed. A relationship for determining the activation energy of the permeation process has been proposed. The calculation is based on a set of summarized atomic constants with consideration for the chemical structure of the polymer, the degree of crystallinity, temperature, and the free (empty) volume. The method is computerized. The computer program makes it possible to solve not only the problem of estimating the polymer properties on the basis of the chemical structure of the repeating unit but also the inverse problem of searching for polymer structures with the given permeability range.

Different methods of calculating the elastic moduli of materials based on incompatible polymer mixtures are analyzed. These materials comprise fine dispersions of one of the polymers in a polymer matrix of another polymer. Different variants were analyzed: a dispersion of a solid polymer in an elastomer, where solid dispersion particles chemically react with the elastomer, or do not chemically interact with the elastomer matrix; a dispersion of a solid amorphous polymer of a particular chemical structure in a solid amorphous matrix of a polymer having a different chemical structure; and a dispersion of a partially crystalline polymer in a solid amorphous polymer. The dependence of the elastic moduli on the molar and volume fractions are defined by the van der Waals volumes of the components, the molecular masses of the repeating units, the densities of the components, the domain volumes, etc. These dependences are associated with the physical states and the phases (a rubber polymer, a crystalline polymer, or a solid amorphous polymer) of the mixed components.

A new method is developed for the synthesis of branched and network polymers that give rise to poly(epoxy isocyanurate) matrices during thermal curing. Matrix polymers are prepared on the basis of polyethers (poly(propylene glycol) or poly(tetramethylene glycol)), diisocyanate, and an epoxy oligomer. The chemistry of formation of networks is studied by NMR and IR spectroscopy. Formation of structures with different topologies is analyzed, and optimum conditions for the formation of gradient networks that are complex structural organizations are ascertained. It is shown that, during microphase separation of a three-component system whose components differ appreciably in surface energy and other parameters, the composition of microphases may be estimated. Optimum conditions of the curing process that provide formation of the perfect structure of networks are found, and their chemical structure is investigated.