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- Igor P. Omelyan
- 1998

A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach is based on a formulation of the quaternion dynamics with constraints. This allows to resolve the rigidity problem rigorously using constraint forces. It is shown that the procedure for… (More)

- Igor P Omelyan
- The Journal of chemical physics
- 2007

A novel approach is developed to integrate the equations of motion in many-body systems of interacting rigid polyatomic molecules. It is based on an advanced gradient-like decomposition technique in the presence of translational and orientational degrees of freedom. As a result, a new class of reversible phase-space volume preserving fourth-order algorithms… (More)

- I R Yukhnovskii, M V Tokarchuk, I P Omelyan, E M Sovyak, R I Zhelem
- 1997

State of radioactive and nuclear safety of the object \Shelter" is analysed. Dynamics of active particles in glassy nuclear magma is suggested to be investigated with the aid diiusion equations taking into account radioactive transformations. The simplest model for the system \glassy nuclear magma{water" is formulated and therefore density prooles of active… (More)

- Igor P. OMELYAN
- 1996

It is rigorously shown that the fluctuation formula, which is used in simulations to calculate the dielectric constant of interaction site models, corresponds to the reaction field with an individual site cutoff rather than with the usual molecular center of mass truncation. Within the molecular cutoff scheme, a modified reaction field is proposed. An… (More)

- I P Omelyan, I M Mryglod, R Folk
- Physical review. E, Statistical, nonlinear, and…
- 2002

Explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the presence of a free parameter. The nonzero value for this parameter is obtained by reducing the influence of truncated terms to a… (More)

- I R Yukhnovskii, M V Tokarchuk, +5 authors O L Ivankiv
- 2007

The main forms of nuclear fuel remaining inside the \Shelter" object and the main interrelated factors of nuclear and ecological danger are considered. Processes of interaction of fuel containing masses with water are analysed on the basis of experimental data. A statistical model for the description of radioactive elements is proposed. The pair structure… (More)

- A E Kobryn, I P Omelyan, M V Tokarchuk
- 2008

An Enskog-Landau kinetic equation for a many-component system of charged hard spheres is proposed. It has been obtained from the Liouville equation with modified boundary conditions by the method of nonequilib-rium statistical operator. On the basis of this equation the normal solutions and transport coefficients such as bulk κ and shear η viscosities,… (More)

- Igor P Omelyan, Andriy Kovalenko
- The Journal of chemical physics
- 2011

We propose a new approach to eliminate the resonance instabilities inherent in multiple time step molecular dynamics simulations. The approach is developed within the microcanonical ensemble on the basis of an energy-constrained technique in the presence of orientational degrees of freedom. While the single and standard multiscale methods are restricted to… (More)

- I R Yukhnovskii, M V Tokarchuk, I P Omelyan, R I Zhelem
- 2012

The object \Shelter" at Chernobyl nuclear power plant contains a lot of radioactive materials. Aqueous medium increases their mobility so that dangerous elements are persistently penetrating into environment with ground water. This situation and recent measurements are discussed. The egress is supposed to have a diiusion nature. A model for the diiusion… (More)

- I P Omelyan, I M Mryglod, R Folk, W Fenz
- Physical review. E, Statistical, nonlinear, and…
- 2004

The phase behavior of Ising spin fluids is studied in the presence of an external magnetic field with the integral equation method. The calculations are performed on the basis of a soft mean spherical approximation using an efficient algorithm for solving the coupled set of the Ornstein-Zernike equations, the closure relations, and the external field… (More)