Metastable phases and "metastable" phase diagrams

The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the overwhelming majority of organic substances investigated in chemistry are metastable. It turns out that at normal pressure many of simple molecular compounds based on light elements (these include: most hydrocarbons; nitrogen oxides, hydrates, and carbides; carbon oxide (CO); alcohols, glycerin etc) are metastable substances too, i.e. they do not match the Gibbs' free energy minimum for a given chemical composition. At moderate temperatures and pressures, the phase transitions for given metastable phases throughout the entire experimentally accessible time range are reversible with the equilibrium thermodynamics laws obeyed. At sufficiently high pressures (1-10 GPa), most of molecular phases irreversibly transform to more energy efficient polymerized phases, both stable and metastable. These transformations are not consistent with the equality of the Gibbs' free energies between the phases before and after the transition, i.e. they are not phase transitions in "classical" meaning. The resulting polymeric phases at normal pressure can exist at temperatures above the melting one for the initial metastable molecular phase. Striking examples of such polymers are polyethylene and a polymerized modification of CO. Many of energy-intermediate polymeric phases can apparently be synthesized by the "classical" chemistry techniques at normal pressure.Comment: 5 pages, 4 figure

Monodisperse gas-solid mixtures with intense interphase interaction in two-fluid smoothed particle hydrodynamics

Simulations of gas-solid mixtures are used in many scientific and industrial applications. Two-Fluid Smoothed Particle Hydrodynamics (TFSPH) is an approach when gas and solids are simulated with different sets of particles interacting via drag force. Several methods are developed for computing drag force between gas and solid grains for TFSPH. Computationally challenging are simulations of gas-dust mixtures with intense in- tephase interaction, when velocity relaxation time tstop is much smaller than dynamical time of the problem. In explicit schemes the time step τ must be less than tstop, that leads to high computational costs. Moreover, it is known that for stiff problems both grid-based and particle methods may require unaffordably detailed resolution to capture the asymptotical bahaiviour of the solution. To address this problem we developed fast and robust method for computing stiff and mild drag force in gas solid-mixtures based on the ideas of Particle-in-Cell approach. In the paper we compare the results of new and previously developed methods on test problems

Thermodynamic aspects of materials' hardness: prediction of novel superhard high-pressure phases

In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent radii. It has been shown that hardness and bulk moduli of compounds strongly correlate with their thermodynamic and structural properties. The proposed method may be used for a large number of compounds with various types of chemical bonding and structures; moreover, the temperature dependence of hardness may be calculated, that has been performed for diamond and cubic boron nitride. The correctness of this approach has been shown for the recently synthesized superhard diamond-like BC5. It has been predicted that the hypothetical forms of B2O3, diamond-like boron, BCx and COx, which could be synthesized at high pressures and temperatures, should have extreme hardness

Baryonic Regge trajectories with analyticity constraints

A model for baryonic Regge trajectories compatible with the threshold behavior required by unitarity and asymptotic behavior in agreement with analyticity constraints is given in explicit form. Widths and masses of the baryonic resonances on the N and $\Delta$ trajectories are reproduced. The MacDowell symmetry is exploited and an application is given.Comment: 12 pages, 6 figure

Peculiarities of Socio-economic Support of Federal Subjects of Russia

Economic support of the population in the Russian Federation suggests ways to interact with the help of which the specialists of social work have an impact on material and moral, national, family and other social interests and needs of subjects of social work. These methods play a leading role in the process of impact of social work on the individual and social groups. Socio-economic methods are applied in the form of natural and financial aid, establish benefits and lump sum benefits and compensation, patronage and consumer services, moral incentives and sanctions and so on. The correct application of economic methods in the technology of social work is assessed by their effectiveness, i.e. achieving the greatest social impact for clients and society with optimal expenses. Economic methods of support for population and social work occupy a Central place in the mechanism of social support; they affect the main aspects of the system of social protection, on the one hand, encouraging the individual to self-realization of its potential opportunities and self-sufficiency, providing individual, family, group specific socio-economic support in a crisis situation. Keywords: economic support, economic situation, economic methods, socio-economics JEL Classifications: H50, H53, L81, L84, M3

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo.

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.Royal Societ