Search results for "Statistical physic"

A 3D mesoscopic approach for discrete dislocation dynamics

2001

In recent years a noticeable renewed interest in modeling dislocations at the mesoscopic scale has been developed leading to significant advances in the field. This interest has arisen from a desire to link the atomistic and macroscopic length scales. In this context, we have recently developed a 3D-discrete dislocation dynamics model (DDD) based on a nodal discretization of the dislocations. We present here the basis of our DDD model and two examples of studies with single and multiple slip planes.

Wait-and-switch relaxation model: Relationship between nonexponential relaxation patterns and random local properties of a complex system

2006

The wait-and-switch stochastic model of relaxation is presented. Using the ``random-variable'' formalism of limit theorems of probability theory we explain the universality of the short- and long-time fractional-power laws in relaxation responses of complex systems. We show that the time evolution of the nonequilibrium state of a macroscopic system depends on two stochastic mechanisms: one, which determines the local statistical properties of the relaxing entities, and the other one, which determines the number (random or deterministic) of the microscopic and mesoscopic relaxation contributions. Within the proposed framework we derive the Havriliak-Negami and Kohlrausch-Williams-Watts funct…

Simulation of Order-Disorder Phenomena and Diffusion in Metallic Alloys

1991

The application of the Monte Carlo method to lattice-statistics problems in metallurgy is reviewed. Examples are given for the prediction of phase diagrams from simple model assumptions for effective interatomic potentials and for the calculation of parameters describing long- and short-range order, ordering energy, etc., both for face-centered cubic (fcc) and body-centered cubic (bcc) lattices. Applications to real systems such as Cu—Au and Fe—Al alloys are discussed.

Monte Carlo calculation of free energy for a fcc lattice-gas model

1990

A face-centered-cubic Ising lattice-gas model with nearest- and next-nearest-neighbor interactions is studied, and an accurate determination of the transition temperature for the discontinuous order-disorder transition is obtained. This model is of interest in the studies of phase diagrams for metallic alloys. The location of the transition was previously not known accurately, and its estimation has a number of applications. Very accurate absolute free-energy densities for the two coexisting phases have been obtained from a combination of the standard thermodynamic integration method and the method of sampling finite-size dependence. The latent-heat also is calculated with good precision.

Calculation of phase diagrams for models of metallic alloys

2007

We briefly review a longstanding problem of metallurgy and statistical physics, namely, the prediction of phase diagrams of binary alloys from simple model assumptions on the atomic interactions, such as Ising-type models. Various methods of statistical mechanics which have been applied to this problem are introduced and compared to each other, such as the cluster-variation method and Monte-Carlo simulation. The merits as well as the limitations of these methods are discussed, emphasizing examples of fcc and bcc lattices which are potentially relevant for the problem of short-range order and long-range order in metallic alloys such as Cu−Au, Ni−Cr, and Fe−Al.A brief comparison with correspo…

2021

Fluctuation–dissipation relations or “theorems” (FDTs) are fundamental for statistical physics and can be rigorously derived for equilibrium systems. Their applicability to non-equilibrium systems is, however, debated. Here, we simulate an active microrheology experiment, in which a spherical colloid is pulled with a constant external force through a fluid, creating near-equilibrium and far-from-equilibrium systems. We characterize the structural and dynamical properties of these systems, and reconstruct an effective generalized Langevin equation (GLE) for the colloid dynamics. Specifically, we test the validity of two FDTs: The first FDT relates the non-equilibrium response of a system to …

Monte Carlo Tests of Nucleation Concepts in the Lattice Gas Model

2013

The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice. The theory considers the nucleation process as a slow (quasi-static) cluster (droplet) growth over a free energy barrier $\Delta F^*$, constructed in terms of a balance of surface and bulk term of a "critical droplet" of radius $R^*$, implying that the rates of droplet growth and shrinking essentially balance each other for droplet radius $R=R^*$. For heterogeneous nucleation at surfaces, the barrier is reduced by a factor depending on the contact angle. U…

Atomic Mean-Square Displacements in Proteins by Molecular Dynamics: A Case for Analysis of Variance

2004

AbstractInformation on protein internal motions is usually obtained through the analysis of atomic mean-square displacements, which are a measure of variability of the atomic positions distribution functions. We report a statistical approach to analyze molecular dynamics data on these displacements that is based on probability distribution functions. Using a technique inspired by the analysis of variance, we compute unbiased, reliable mean-square displacements of the atoms and analyze them statistically. We applied this procedure to characterize protein thermostability by comparing the results for a thermophilic enzyme and a mesophilic homolog. In agreement with previous experimental observ…

Protein search for multiple targets on DNA

2016

Protein-DNA interactions are crucial for all biological processes. One of the most important fundamental aspects of these interactions is the process of protein searching and recognizing specific binding sites on DNA. A large number of experimental and theoretical investigations have been devoted to uncovering the molecular description of these phenomena, but many aspects of the mechanisms of protein search for the targets on DNA remain not well understood. One of the most intriguing problems is the role of multiple targets in protein search dynamics. Using a recently developed theoretical framework we analyze this question in detail. Our method is based on a discrete-state stochastic appro…

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.

2015

In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the bas…