arXiv subjects

Anatolii V. Mokshin

Publications and source records attributed to Anatolii V. Mokshin.

47 records · Page 3Linked to original sources

arXiv2013

A Method for Analyzing the Non-Stationary Nucleation and Overall Transition Kinetics. A Case of Water

We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time trajectories for the first $(i=1)$ as well as for the subsequent ($i=2$, $3$, $4$, $\ldots$) nucleation events should be extracted, that allows one to calculate the time-dependent nucleation rate, the critical value of the order parameter (the critical size), the waiting times for the nucleation events and the growth law of the nuclei -- i.e. all the terms, which are usually necessary to characterize the overall transition kinetics. There are no restrictions in the application of the method by the specific thermodynamic regions; and the nucleation rate parameters are extracted according to their basic definitions. The method differs from the Wedekind-Bartell scheme and its modification [A.V. Mokshin, B.N. Galimzyanov, J. Phys. Chem. B {\bf 116}, 11959 (2012)], where the passage-times for the first (largest) nucleus are evaluated only and where the average waiting time for the first nucleation event is accessible instead of the true steady-state nucleation time scale. We demonstrate an efficiency of the method by its application to the analysis of the vapor-to-liquid transition kinetics in water at the different temperatures. The nucleation rate/time characteristics and the droplet growth parameters are computed on the basis of the coarse-grained molecular dynamics simulation data.

cond-mat.soft↗

arXiv2013

Extension of Classical Nucleation Theory for Uniformly Sheared Systems

Nucleation is an out-of-equilibrium process, which can be strongly affected by the presence of external fields. In this letter, we report a simple extension of classical nucleation theory to systems submitted to an homogeneous shear flow. The theory involves accounting for the anisotropy of the critical nucleus formation, and introduces a shear rate dependent effective temperature. This extended theory is used to analyze the results of extensive molecular dynamics simulations, which explore a broad range of shear rates and undercoolings. At fixed temperature, a maximum in the nucleation rate is observed, when the relaxation time of the system is comparable to the inverse shear rate. In contrast to previous studies, our approach does not require a modification of the thermodynamic description, as the effect of shear is mainly embodied into a modification of the kinetic prefactor and of the temperature.

cond-mat.stat-mech↗

arXiv2012

Growth Kinetics of the Homogeneously Nucleated Water Droplets: Simulation Results

The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T=273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure $p=1$ atm.) is investigated on the basis of the coarse-grained molecular dynamics simulation data with the mW-model. The treatment of simulation results is performed by means of the statistical method within the mean-first-passage-time approach, where the reaction coordinate is associated with the largest droplet size. It is found that the water droplet growth is characterized by the next features: (i) the rescaled growth law is unified at all the considered temperatures and (ii) the droplet growth evolves with acceleration and follows the power law.

cond-mat.soft↗

arXiv2012

Steady-State Homogeneous Nucleation and Growth of Water Droplets: Extended Numerical Treatment

The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in [Molinero, V.; Moore, E. B. \textit{J. Phys. Chem. B} \textbf{2009}, \textit{113}, 4008-4016]. The investigation covers the temperature range $273 \leq T/K \leq 363$ and the system's pressure $p\simeq 1$ atm. The thermodynamic integration scheme and the extended mean first passage time method as a tool to find the nucleation and cluster growth characteristics are applied. The surface tension is numerically estimated and is compared with the experimental data for the considered temperature range. We extract the nucleation characteristics such as the steady-state nucleation rate, the critical cluster size, the nucleation barrier, the Zeldovich factor; perform the comparison with the other simulation results and test the treatment of the simulation results within the classical nucleation theory. We found that the liquid droplet growth is unsteady and follows the power law. At that, the growth laws exhibit the features unified for all the considered temperatures. The geometry of the nucleated droplets is also studied.

cond-mat.soft↗

arXiv2012

Microscopic Structural and Dynamical Properties of Amorphous Metallic Alloy $Ni_{33}Zr_{67}$ at the Temperature $T=300K$

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and dynamical characteristics are compared with the experimental data on neutron diffraction and on inelastic X-ray scattering. We present the interpretation of observed structural relaxation of the microscopic density fluctuations of particles for amorphous metallic alloy in the framework of the recurrent relation approach. The results of theoretical calculations of the intensity of scattering $I(k,ω)$ for amorphous $Ni_{33}Zr_{67}$ are in a good agreement with the results of computer simulation as well as with the experimental data on inelastic X-ray scattering.

cond-mat.dis-nn↗

arXiv2011

Vibrational Features of Water at the Low-Density/High-Density Liquid Structural Transformations

A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677 (2011)]. It was found that the transformations are related with the principal structural changes within the first two coordination shells as well as the deformation of the hydrogen-bond network. In this work we study in details the influence of these structural transformations on the vibrational molecular dynamics of water by means of molecular dynamics simulations on the basis of the model Amoeba potential ($T=290$~K, $p=1.0 ÷10\;000$~Atm). The equation of state and the isothermal compressibility are found for the considered ($p$,$T$)-range. The vibrational density of states extracted for $THz$-frequency range manifests the two distinct modes, where the high-frequency mode is independent on pressure whereas the low-frequency one has the strong, non-monotonic pressure-dependence and exhibits a step-like behavior at the pressure $p \approx 2000$~Atm. The extended analysis of the local structural and vibrational properties discovers that there is a strong correlation between the primary structural and vibrational aspects of the liquid-liquid structural transformation related with the molecular rearrangement within the range of the second coordination shell.

cond-mat.dis-nn↗

arXiv2011

Short-Range Structural Transformations in Water at High Pressures

We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties and dynamical processes in liquid water. The comparison our numerical results with the Amoeba and TIP5P potentials, our results of \emph{ab initio} molecular dynamics simulations and the experimental data reveals that the Amoeba potential reproduces correctly structural properties of the liquid water. Other aim of our work was related with investigation of the pressure induced structural transformations and their influence on the microscopic collective dynamics. We have found that the structural anomaly at the pressure $p_c\approx 2000$ Atm is related with the changes of the local, short-range order in liquid water within first two coordination shells. This anomaly specifies mainly by deformation of the hydrogen-bond network. We also discuss in detail the anomalous behavior of sound propagation in liquid water at high pressures and compare numerical results with the experimental data.

cond-mat.dis-nn↗

arXiv2005

A simple measure of memory for dynamical processes described by the generalized Langevin equation

Memory effects are a key feature in the description of the dynamical systems governed by the generalized Langevin equation, which presents an exact reformulation of the equation of motion. A simple measure for the estimation of memory effects is introduced within the framework of this description. Numerical calculations of the suggested measure and the analysis of memory effects are also applied for various model physical systems as well as for the phenomena of ``long time tails'' and anomalous diffusion.

cond-mat.dis-nn↗

arXiv2005

Universal Approach to Overcoming Nonstationarity, Unsteadiness and Non-Markovity of Stochastic Processes in Complex Systems

In present paper we suggest a new universal approach to study complex systems by microscopic, mesoscopic and macroscopic methods. We discuss new possibilities of extracting information on nonstationarity, unsteadiness and non-Markovity of discrete stochastic processes in complex systems. We consider statistical properties of the fast, intermediate and slow components of the investigated processes in complex systems within the framework of microscopic, mesoscopic and macroscopic approaches separately. Among them theoretical analysis is carried out by means of local noisy time-dependent parameters and the conception of a quasi-Brownian particle (QBP) (mesoscopic approach) as well as the use of wavelet transformation of the initial row time series. As a concrete example we examine the seismic time series data for strong and weak earthquakes in Turkey ($1998,1999$) in detail, as well as technogenic explosions. We propose a new way of possible solution to the problem of forecasting strong earthquakes forecasting. Besides we have found out that an unexpected restoration of the first two local noisy parameters in weak earthquakes and technogenic explosions is determined by exponential law. In this paper we have also carried out the comparison and have discussed the received time dependence of the local parameters for various seismic phenomena.

cond-mat.dis-nn↗

arXiv2005

Relaxation time scales in collective dynamics of liquid alkali metals

In this paper the investigation of the dynamical processes of liquid alkali metals is executed by analyzing the time scales of relaxation processes in liquids. The obtained theoretical dynamic structure factor $S(k,ω)$ for the case of liquid lithium is found to be in excellent agreement with the recently received inelastic X-ray scattering data. The comparison and interrelation with other theories are given here. Finally, an important part of this paper is the confirmation of the scale uniformity of the dynamic processes in liquid alkali metals predicted by some previous molecular dynamic simulation studies.

cond-mat.dis-nn↗

arXiv2004

Diffusion Time-Scale Invariance, Markovization Processes and Memory Effects in Lennard-Jones Liquids

We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-Markovity parameter we have estimated numerically statistical memory effects of diffusion in detail.

cond-mat.dis-nn↗