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The effect of an interplay between electrostatic and excluded volume interactions on the conformational behavior of a dipolar chain has been studied theoretically and by means of molecular dynamics simulations. Every monomer unit of the dipolar chain comprises a dipole formed by a charged group of the chain and an oppositely charged counterion.
The counterion is assumed to freelymove around the chain but keeping the distance between oppositely charged ions (the dipole length) fixed. The novelty of the developed mean-field theory is that variations of the dipole parameters (the dipole length and the counterion size) have been accounted for in both electrostatic and excluded volume
contributions to the total free energy of the dipolar chain. It has been shown that conformational transitions between swollen and collapsed states of the chain can be induced by fine-tuning the balance between electrostatic and excluded volume interactions. In particular, in lowpolar media not only globule but also extended coil conformations can be realized even under strong electrostatic attraction. The results ofMD simulations of a dipolar chain with variable dipolar length support theoretical conclusions.
The anomalous magnetic moment (AMM) for excited states of an electron in a constant magnetic field has been calculated within the framework of two-dimensional electrodynamics. The analytical results for the interaction energy of the anomalous magnetic moment with the external magnetic field are obtained in two limiting cases of nonrelativistic and relativistic energy values in a comparatively weak magnetic field. It is shown that the interaction energy of the spin with the external field does not contain infrared divergence and tends to zero as magnetic field decreases, while the electron’s AMM increases logarithmically.
We study properties of generalized $K$-functionals and generalized moduli of smoothness in $L_p(\R)$ spaces with $1 \le p \le +\infty$. We obtain the direct Jackson type estimate and the inverse Bernstein type estimate for them. We state equivalence between approximation error of convolution integrals generated by an arbitrary generator with compact support generalized $K$-functionals generated by homogeneous function and generalized moduli of smoothness generated by $2\pi$-periodic generator subject to equivalence of their generators. We show that generalized $K$-functionals and generalized moduli of smoothness contain, as their special cases many well-known constructions of $K$-functionals and moduli of smoothness with an appropriate choice of the generators.
A procedure has been proposed for calculating limited orbits around the L2 libration points of the Sun–Earth system. The motion of a spacecraft in the vicinity of the libration point has been considered a superposition of three components, i.e., decreasing (stable), increasing (unstable), and limited. The proposed procedure makes it possible to correct the state vector of the spacecraft so as to neutralize the unstable component of the motion. Using this procedure, the calculation of orbits around various types of libration points has been carried out and the dependence on the orbit type on the initial conditions has been studied.
We propose new deterministic and stochastic models for synchronization of clocks in nodes of distributed networks. An external accurate time server is used to ensure convergence of the node clocks to the exact time. These systems have much in common with mathematical models of opinion formation in multiagent systems. There is a direct analogy between the time server/node clocks pair in asynchronous networks and the leader/follower pair in the context of social network models.
We consider the problem of flow of a viscous compressible subsonic fluid along a flat plate with small localized (hump-type) irregularities on the surface for large Reynolds numbers. We obtain a formal asymptotic solution with double-deck structure of the boundary layer. We present the results of numerical simulation of the flow in the thin boundary layer (i.e., in the near-boundary region).
We investigate critical properties of a spatial evolutionary game based on the Prisoner’s Dilemma. Simulations demonstrate a jump in the component densities accompanied by drastic changes in average sizes of the component clusters. We argue that the cluster boundary is a random fractal. Our simulations are consistent with the fractal dimension of the boundary being equal to 2, and the cluster boundaries are hence asymptotically space filling as the system size increases
In this paper, we describe the Desmos cluster that consists of 32 hybrid nodes connected by a low-latency high-bandwidth torus interconnect. This cluster is aimed at cost-effective classical molecular dynamics calculations. We present strong scaling benchmarks for GROMACS, LAMMPS and VASP and compare the results with other HPC systems. This cluster serves as a test bed for the Angara interconnect that supports 3D and 4D torus network topologies, and verifies its ability to unite MPP systems speeding-up effectively MPI-based applications. We describe the interconnect presenting typical MPI benchmarks.
We study the Chandler wobble (CW) of the pole from 1846 to 2017 extracted by the Panteleev ltering. The CW has period of 433 days, average amplitude of 0.13 milliarcseconds (mas) which is changing, and phase jump by pi in 1930-th. The CW amplitude strongly (almost to zero) decreases in 1930-th and 2010-th with the phase jump in 1930th. The envelope model contains 83- and 42-years quasi-periodicities. We think the rst one can be represented by the 166-years changes of the envelope, crossing zero in 1930th. We reconstruct Chandler input excitation based on the Euler-Liouville equation. Its amplitude has 20-years variations. We explain this based on simple model and prove, that they appear in consequence of 42-years modulation of CW. The excitation ampli es the amplitude of CW for 20 years then damps it for another 20 years. The analysis of the modulated CW signal in a sliding window demonstrates the specific effect, we called the "escargot effect", when instantaneous "virtual" retrograde component appears in the purely prograde (at long-time interval) signal. Chandler excitation envelope shape is similar to this instantaneous retrograde component, which re ects the changes of ellipticity of the approximation ellipse.
A Euclidean distance matrix D(α) is defined by D_ij=(α_i−α_j)^2, where α=(α_1,…,α_n) is a real vector. We prove that D(α) cannot be written as a sum of [2sqrt(n)−2] nonnegative rank-one matrices, provided that the coordinates of α are algebraically independent. As a corollary, we provide an asymptotically optimal separation between the complexities of quantum and classical communication protocols computing a given matrix in expectation.
In this Review, we present a critical analysis of various applications of the Flory-type theories to a theoretical description of the conformational behavior of single polymer chains in dilute polymer solutions under a few external stimuli. Different theoretical models of flexible polymer chains in the supercritical fluid are discussed and analysed. Different points of view on the conformational behavior of the polymer chain near the liquid–gas transition critical point of the solvent are presented. A theoretical description of the co-solvent-induced coilglobule transitions within the implicit-solvent-explicit-co-solvent models is discussed. Several explicit-solvent-explicit-co-solvent theoretical models of the coil-to-globule-to-coil transition of the polymer chain in a mixture of good solvents (co-nonsolvency) are analysed and compared with each other. Finally, a new theoretical model of the conformational behavior of the dielectric polymer chain under the external constant electric field in the dilute polymer solution with an explicit account for the many-body dipole correlations is discussed. The polymer chain collapse induced by many-body dipole correlations of monomers in the context of statistical thermodynamics of dielectric polymers is analysed.
Chromosomes are key players of cell physiology, their dynamics provides valuable information about its physical organization. In both prokaryotes and eukaryotes, the short-time motion of chromosomal loci has been described with a Rouse model in a simple or viscoelastic medium. However, little emphasis has been put on the influence of the folded organization of chromosomes on the local dynamics. Clearly, stress propagation, and thus dynamics, must be affected by such organization, but a theory allowing us to extract such information from data, e.g., on two-point correlations, is lacking. Here, we describe a theoretical framework able to answer this general polymer dynamics question. We provide a scaling analysis of the stress-propagation time between two loci at a given arclength distance along the chromosomal coordinate. The results suggest a precise way to assess folding information from the dynamical coupling of chromosome segments. Additionally, we realize this framework in a specific model of a polymer whose long-range interactions are designed to make it fold in a fractal way and immersed in a medium characterized by subdiffusive fractional Langevin motion with a tunable scaling exponent. This allows us to derive explicit analytical expressions for the correlation functions.
Metal nanoparticles (NPs) serve as important tools for many modern technologies. However, the proper microscopic models of the interaction between ultrashort laser pulses and metal NPs are currently not very well developed in many cases. One part of the problem is the description of the warm dense matter that is formed in NPs after intense irradiation. Another part of the problem is the description of the electromagnetic waves around NPs. Description of wave propagation requires the solution of Maxwell's equations and the finite-difference time-domain (FDTD) method is the classic approach for solving them. There are many commercial and free implementations of FDTD, including the open source software that supports graphics processing unit (GPU) acceleration. In this report we present the results on the FDTD calculations for different cases of the interaction between ultrashort laser pulses and metal nanoparticles. Following our previous results, we analyze the efficiency of the GPU acceleration of the FDTD algorithm.
We investigate geometrical aspects of a spatial evolutionary game. The game is based on the Prisoner's dilemma. We analyze the geometrical structure of the space distribution of cooperators and defectors in the steady-state regime of evolution. We develop algorithm for the identification of the interfaces between clusters of cooperators and defectors, and measure fractal properties of the interfaces.
Mechanical performances of titanium biomedical implants manufactured by superplastic forming are strongly related to the process parameters: the thickness distribution along the formed sheet has a key role in the evaluation of post-forming characteristics of the prosthesis. In this work, a finite element model able to reliably predict the thickness distribution after the superplastic forming operation was developed and validated in a case study. The material model was built for the investigated titanium alloy (Ti6Al4V-ELI) upon results achieved through free inflation tests in different pressure regimes. Thus, a strain and strain rate dependent material behaviour was implemented in the numerical model. It was found that, especially for relatively low strain rates, the strain rate sensitivity index of the investigated titanium alloy significantly decreases during the deformation process. Results on the case study highlighted that the strain rate has a strong influence on the thickness profile, both on its minimum value and on the position in which such a minimum is found.
In this paper a multi-server queueing system with regenerative input flow and independent service times with finite means is studied. We consider queueing systems with various disciplines of the service performance: systems with a common queue and systems with individual queues in front of the servers. In the second case an arrived customer chooses one of the servers in accordance to a certain rule and stays in the chosen queue up to the moment of its departure from the system. We define some classes of disciplines and analyze the asymptotical behaviour of a multi-server queueing system in a heavy-trac situation (trac rate is more or equals 1). The main result of this work is limit theorems concerning the weak convergence of scaled processes of waiting time and queue length to the process of the Brownian motion for the case when the traffic rate is more then one and its absolute value for the case when the traffic rate equals one.
Renormalization of Landau level energies in graphene in strong magnetic field due to Coulomb interaction is studied theoretically, and calculations are compared with two experiments on carrier-density dependent scanning tunneling spectroscopy. An approximate preservation of the square-root dependence of the energies of Landau levels on their numbers and magnetic field in the presence of the interaction is examined. Many-body calculations of the renormalized Fermi velocity with the statically screened interaction taken in the random-phase approximation show good agreement with both experiments. The crucial role of the screening in achieving quantitative agreement is found. The main contribution to the observed rapid logarithmic growth of the renormalized Fermi velocity on approach to the charge neutrality point turned out to be caused not by mere exchange interaction effects, but by weakening of the screening at decreasing carrier density. The importance of a self-consistent treatment of the screening is also demonstrated.
We present preliminary results of the investigation of the properties of the Markov random walk in the energy space generated by the Wang-Landau probability. We build transition matrix in the energy space (TMES) using the exact density of states for one-dimensional and two-dimensional Ising models. The spectral gap of TMES is inversely proportional to the mixing time of the Markov chain. We estimate numerically the dependence of the mixing time on the lattice size, and extract the mixing exponent.