Search results for "statistical physics"
showing 10 items of 1402 documents
Monte Carlo methods for polymer chains in two - dimensional geometries (polymers at surfaces and interfaces)
1993
Coarse-grained models of polymers at interfaces can be defined such that their treatment by Monte Carlo simulation is most convenient and efficient for the problem at hand. This simulation strategy is briefly illustrated with three examples: (1) The orientational ordering of rigid rod-like polymers grafted to a surface, where “table methods” can be used, applying a fine discretization of the angles describing rod orientation. (2) Surface enrichment of one species in a polymer blend is treated by a semi-grand-canonical technique. (3) The number of configurations and structure of a star polymer attached with its center to a wall is studied by a “growth technique” generalizing simple sampling …
Semidilute and Concentrated Polymer Solutions near Attractive Walls: Dynamic Monte Carlo Simulation of Density and Pressure Profiles of a Coarse-Gra…
1997
Using a bead−spring model of flexible polymer chains, we study polymer adsorption from solutions onto attractive planar walls, varying both the strength of the adsorption potential e and the concentration of the solution over a wide range. Treating the case of good solvents, the profiles of density and pressure are computed and it is shown that thermal equilibrium between the adsorbed layer and the bulk solution is obtained. The case of a wall with purely repulsive potential under otherwise identical conditions is treated for comparison. It is shown that for the strongly adsorbing wall there is a pronounced layering, while a layered structure at the repulsive wall occurs only for high conce…
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
2015
Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against ref…
The Nonlocal Correlation Density Functional VV10
2015
Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost. The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. Second, the historical developments that eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementatio…
Simple models for nonlinear states of double-helix DNA
2006
Review type introduction is given to the simple modeling of DNA. Intrinsically simple modeling aims at understanding or explaining of some “core” phenomena, not giving any all-embracing model of the underlying system. As a consequence the amount of this type of models and their versions is large. Here we have restricted our contemplation to the most important lines in the path of theoretical understanding of DNA melting or denaturation which is one of the important phases occurring during DNAs replication and transcription processes. The model “line” initiated by Peyrard and Bishop shows the richness these simple models can have.
Erratum to “New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydro…
2003
Erratum to “New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydrogenation on Pd/C catalysts” [Chem. Eng. J. 91 (2003) 133–142] Giampaolo Barone a,b, Dario Duca a,b,∗ a Dipartimento di Chimica Inorganica ed Analitica, Universita di Palermo, Viale delle Scienze, I-90128 Palermo, Italy b Dipartimento di Scienze Farmaceutiche, Universita di Salerno, Via Ponte don Melillo, I-84084 Fisciano, Salerno, Italy
Modeling long-range memory with stationary Markovian processes
2009
In this paper we give explicit examples of power-law correlated stationary Markovian processes y(t) where the stationary pdf shows tails which are gaussian or exponential. These processes are obtained by simply performing a coordinate transformation of a specific power-law correlated additive process x(t), already known in the literature, whose pdf shows power-law tails 1/x^a. We give analytical and numerical evidence that although the new processes (i) are Markovian and (ii) have gaussian or exponential tails their autocorrelation function still shows a power-law decay =1/T^b where b grows with a with a law which is compatible with b=a/2-c, where c is a numerical constant. When a<2(1+c) th…
Nonlinear Relaxation in Population Dynamics
2001
We analyze the nonlinear relaxation of a complex ecosystem composed of many interacting species. The ecological system is described by generalized Lotka-Volterra equations with a multiplicative noise. The transient dynamics is studied in the framework of the mean field theory and with random interaction between the species. We focus on the statistical properties of the asymptotic behaviour of the time integral of the i-th population and on the distribution of the population and of the local field.
Population processes under the influence of disasters occurring independently of population size
1989
Markov branching processes and in particular birth-and-death processes are considered under the influence of disasters that arrive independently of the present population size. For these processes we derive an integral equation involving a shifted and rescaled argument. The main emphasis, however, is on the (random) probability of extinction. Its distribution density satisfies an equation which can be solved numerically at least up to a multiplicative constant. In an example it is also found by simulation.
The use of Markovian metapopulation models: Reducing the dimensionality of transition matrices by self-organizing Kohonen networks
2006
Abstract Markovian population models are used in conservation biology to find an accurate estimate of a population's extinction probability. Such models require handling of large transition matrices and calculations are thus extremely time-consuming when large populations have to be studied. To accomplish these problems, some authors have suggested to group together several states/sizes of the population. Unfortunately, this so-called binning frequently results in errors in estimates obtained. The main problem with binning is that it assumes that grouped states behave nearly identical with respect to the underlying stochastic population process and that so far binning methods implicitly vio…