Simulation of population’s reproductive behaviour patterns within an agent-oriented regional model

The study focuses on the research on how the unevenness of demographic transition affects the social and demographic characteristics and their dynamics of a region’s population. The research was conducted by means of computerized experiments (simulations) set within an original agent-oriented model. The study features the structure of the model represented by an artificial society, with its members (agents) being attributed their personal characteristics in such a way that they would imitate the gender and age of the region’s population. The agents are divided into two groups which differ in their reproductive strategy. Agents from Group 1 adhere to the traditional strategy characterized by a high birth rate, while the agents from Group 2 follow the modern strategy resulting in a markedly low birth rate. With the application of probabilistic mechanisms, the natural birth-death processes are imitated within the model. The extinction of agents occurs in accordance with the death rates adjusted for age and gender but remaining the same for the whole population. In the model, the appearance of new agents (birth of children) results from the choice made by reproductive-aged female agents, and their choice is influenced by the subjective traits determined by their group. The age and social structure of the regional population are generally formed as a result of the aggregation of particular agents’ activity. The model has been applied in a range of experiments on forecasting the number and structure of the population in an assumed region. The results showed that despite the apparent simplification of the reality, the developed agent-oriented model correctly represents both the initial condition of the regional population including the gender, age and social structure and the dynamics of the population’s basic characteristics.The research has been supported by the Russian Science Foundation (Project № 14-18-01968)

Effective permittivity of mixtures of anisotropic particles

We use a new approach to derive dielectric mixing rules for macroscopically homogeneous and isotropic multicomponent mixtures of anisotropic inhomogeneous dielectric particles. Two factors of anisotropy are taken into account, the shape of the particles and anisotropy of the dielectric parameters of the particles' substances. Our approach is based upon the notion of macroscopic compact groups of particles and the procedure of averaging of the fields over volumes much greater than the typical scales of these groups. It enables us to effectively sum up the contributions from multiple interparticle reemission and short-range correlation effects, represented by all terms in the infinite iterative series for the electric field strength and induction. The expression for the effective permittivity can be given the form of the Lorentz-Lorenz type, which allows us to determine the effective polarizabilities of the particles in the mixture. These polarizabilities are found as integrals over the regions occupied by the particles and taken of explicit functions of the principal components of the permittivity tensors of the particles' substances and the permittivity of the host medium. The case of a mixture of particles of the ellipsoidal shape is considered in detail to exemplify the use of general formulas. As another example, Bruggeman-type formulas are derived under pertinent model assumptions. The ranges of validity of the results obtained are discussed as well.Comment: 9 pages, 4 figure

First order transition and phase separation in pyrochlores with colossal-magnetoresistance

Tl$_{2}$Mn$_{2}$O$_{7}$ pyrochlores present colossal magnetoresistance (CMR) around the long range ferromagnetic ordering temperature (T$_{C}$). The character of this magnetic phase transition has been determined to be first order, by purely magnetic methods, in contrast to the second order character previously reported by Zhao et al. (Phys. Rev. Lett. 83, 219 (1999)). The highest CMR effect, as in Tl$_{1.8}$Cd$_{0.2}$Mn$_{2}$O$_{7}$, corresponds to a stronger first order character. This character implies a second type of magnetic interaction, besides the direct superexchange between the Mn$^{4+}$ ions, as well as a phase coexistence. A model is proposed, with a complete Hamiltonian (including superexchange and an indirect interaction), which reproduce the observed phenomenology.Comment: 6 pages. Figures include

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

The estimation of the accuracy of predictions is a critical problem in QSAR modeling. The "distance to model" can be defined as a metric that defines the similarity between the training set molecules and the test set compound for the given property in the context of a specific model. It could be expressed in many different ways, e.g., using Tanimoto coefficient, leverage, correlation in space of models, etc. In this paper we have used mixtures of Gaussian distributions as well as statistical tests to evaluate six types of distances to models with respect to their ability to discriminate compounds with small and large prediction errors. The analysis was performed for twelve QSAR models of aqueous toxicity against T. pyriformis obtained with different machine-learning methods and various types of descriptors. The distances to model based on standard deviation of predicted toxicity calculated from the ensemble of models afforded the best results. This distance also successfully discriminated molecules with low and large prediction errors for a mechanism-based model developed using log P and the Maximum Acceptor Superdelocalizability descriptors. Thus, the distance to model metric could also be used to augment mechanistic QSAR models by estimating their prediction errors. Moreover, the accuracy of prediction is mainly determined by the training set data distribution in the chemistry and activity spaces but not by QSAR approaches used to develop the models. We have shown that incorrect validation of a model may result in the wrong estimation of its performance and suggested how this problem could be circumvented. The toxicity of 3182 and 48774 molecules from the EPA High Production Volume (HPV) Challenge Program and EINECS (European chemical Substances Information System), respectively, was predicted, and the accuracy of prediction was estimated. The developed models are available online at http://www.qspr.org site

Molecular dynamics study of accelerated ion-induced shock waves in biological media

We present a molecular dynamics study of the effects of carbon- and iron-ion induced shock waves in DNA duplexes in liquid water. We use the CHARMM force field implemented within the MBN Explorer simulation package to optimize and equilibrate DNA duplexes in liquid water boxes of different sizes and shapes. The translational and vibrational degrees of freedom of water molecules are excited according to the energy deposited by the ions and the subsequent shock waves in liquid water are simulated. The pressure waves generated are studied and compared with an analytical hydrodynamics model which serves as a benchmark for evaluating the suitability of the simulation boxes. The energy deposition in the DNA backbone bonds is also monitored as an estimation of biological damage, something which is not possible with the analytical model

Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum corresponding to the self-trapped exciton (STE) contrary to the experimental evidence and previous calculations. To explore the origin of this problem we modelled the self-trapped hole in NaCl using hybrid density functionals and an embedded cluster method. Calculations show that the stability of the self-trapped state of the hole drastically depends on the amount of the exact exchange in the density functional: at less than 30% of the Hartree-Fock exchange, only delocalized hole is stable, at 50% - both delocalized and self-trapped states are stable, while further increase of exact exchange results in only the self-trapped state being stable. We argue that the main contributions to the self-trapping energy such as the kinetic energy of the localizing charge, the chemical bond formation of the di-halogen quasi molecule, and the lattice polarization, are represented incorrectly within the Kohn-Sham (KS) based approaches.Comment: 6 figures, 1 tabl

Resistivity studies under hydrostatic pressure on a low-resistance variant of the quasi-2D organic superconductor kappa-(BEDT-TTF)2Cu[N(CN)2]Br: quest for intrinsic scattering contributions

Resistivity measurements have been performed on a low (LR)- and high (HR)-resistance variant of the kappa-(BEDT-TTF)_2Cu[N(CN)_2]Br superconductor. While the HR sample was synthesized following the standard procedure, the LR crystal is a result of a somewhat modified synthesis route. According to their residual resistivities and residual resistivity ratios, the LR crystal is of distinctly superior quality. He-gas pressure was used to study the effect of hydrostatic pressure on the different transport regimes for both variants. The main results of these comparative investigations are (i) a significant part of the inelastic-scattering contribution, which causes the anomalous rho(T) maximum in standard HR crystals around 90 K, is sample dependent, i.e. extrinsic in nature, (ii) the abrupt change in rho(T) at T* approx. 40 K from a strongly temperature-dependent behavior at T > T* to an only weakly T-dependent rho(T) at T < T* is unaffected by this scattering contribution and thus marks an independent property, most likely a second-order phase transition, (iii) both variants reveal a rho(T) proportional to AT^2 dependence at low temperatures, i.e. for T_c < T < T_0, although with strongly sample-dependent coefficients A and upper bounds for the T^2 behavior measured by T_0. The latter result is inconsistent with the T^2 dependence originating from coherent Fermi-liquid excitations.Comment: 8 pages, 6 figure

Temperature and Field Dependence of the Energy Gap of MgB2/Pb planar junction

We have constructed MgB2/Pb planar junctions for both temperature and field dependence studies. Our results show that the small gap is a true bulk property of MgB2 superconductor, not due to surface effects. The temperature dependence of the energy gap manifests a nearly BCS-like behavior. Analysis of the effect of magnetic field on junctions suggests that the energy gap of MgB2 depends non-linearly on the magnetic field. Moreover, MgB2 has an upper critical field of 15 T, in agreement with some reported Hc2 from transport measurements.Comment: 5 pages, 5 figures. Submitted to Phys. Rev.