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  • Monte Carlo simulations  (3)
  • computer simulation  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 22 (1980), S. 363-396 
    ISSN: 1572-9613
    Keywords: Nucleation ; cluster diffusion ; lattice gas ; computer simulation ; critical cluster ; binary alloy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A new thermodynamic analysis is given for the equilibrium between a liquid cluster and the surrounding supersaturated gas phase in afinite constant volume. It is shown that for constant total density and intermediate volume this equilibrium is stable, although it is unstable for very large volume. We show that observation of the critical cluster sizel * then yields information on the surface free energy of the liquid cluster. The accuracy of previous approximate prescriptions for obtaining the free energy of physical clusters is investigated. As an application, the theory is used to analyze Monte Carlo simulations of the two-dimensional lattice gas model at low temperatures. We obtain cluster surface area, diffusivity, and free energy for clusters with 26≥l≥500. It is found that the capillarity approximation is inaccurate forl≥100, but the free energy of small clusters ishigher than the result of classical nucleation theory, in contrast to what one expects from Tolman-like corrections. We interpret these results, deriving low-temperature series expansions for very small clusters, thus showing that the capillarity approximation both underestimates the surface energy and overestimates the surface entropy of very small clusters. Finally, we use our results to give a speculative explanation of recent nucleation experiments. The dependence of the cluster diffusivity on cluster size is tentatively explained in terms of a crossover between two mechanisms yielding different power laws.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 61 (1990), S. 161-178 
    ISSN: 1572-9613
    Keywords: Critical wetting ; Ising model ; Monte Carlo simulations ; finite-size scaling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The Ising square lattice with nearest-neighbor exchangeJ〉0 and a free surface at which a boundary magnetic fieldH 1 acts has a second-order wetting transition. We study the surface excess magnetization and the susceptibility ofL×M lattices by Monte Carlo simulation and probe the critical behavior of this wetting transition, applying finite-size scaling methods. For the cases studied, the results are not consistent with the presumably exactly known values of the critical exponents, because the asymptotic critical region has not yet been reached. Implication of our results for critical wetting in three dimensions and for the application of the present model to adsorbed wetting layers at surface steps are briefly discussed.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 92 (1998), S. 57-100 
    ISSN: 1572-9613
    Keywords: Mean-field Potts glass ; orientational glass ; infinite range interactions ; Monte Carlo simulations ; finite-size scaling ; self-averaging ; first-order transition without latent heat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The p-state mean-field Potts glass with bimodal bond distribution (±J) is studied by Monte Carlo simulations, both for p = 3 and p = 6 states, for system sizes from N = 5 to N = 120 spins, considering particularly the finite-size scaling behavior at the exactly known glass transition temperature T c. It is shown that for p = 3 the moments q (k) of the spin-glass order parameter satisfy a simple scaling behavior, $$q^{(k)} \alpha N^{--k/3} \tilde f_k \{ N^{1/3} (1--T/T_c )\} ,{\text{ }}k = 1,2,3,...,\tilde f_k $$ being the appropriate scaling function and T the temperature. Also the specific heat maxima have a similar behavior, $$c_V^{\max } \alpha {\text{ }}const--N^{--1/3} $$ , while moments of the magnetization scale as $$m^{(k)} \alpha N^{--k/2} $$ . The approach of the positions T max of these specific heat maxima to T c as N → ∞ is nonmonotonic. For p = 6 the results are compatible with a first-order transition, q (k) → (q jump)k as N → ∞ but since the order parameter q jump at T c is rather small, a behavior q (k) ∝ N -k/3 as N → ∞ also is compatible with the data. Thus no firm conclusions on the finite-size behavior of the order parameter can be drawn. The specific heat maxima c V max behave qualitatively in the same way as for p = 3, consistent with the prediction that there is no latent heat. A speculative phenomenological discussion of finite-size scaling for such transitions is given. For small N (N ≤15 for p = 3, N ≤ 12 for p = 6) the Monte Carlo data are compared to exact partition function calculations, and excellent agreement is found. We also discuss ratios $$R_x \equiv [(\langle X\rangle _T - [\langle X\rangle _T ]_{{\text{av}}} )^2 ]_{{\text{av}}} /[\langle X\rangle _T ]_{{\text{av}}}^2 $$ , for various quantities X, to test the possible lack of self-averaging at T c.
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Colloid & polymer science 265 (1987), S. 273-288 
    ISSN: 1435-1536
    Keywords: Polymermixtures ; spinodaldecomposition ; Flory-Huggins model ; critical point ; computer simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The phenomenological mean-field theory for statics and dynamics of polymer mixtures is described, generalizing the approaches of Flory-Huggins, Cahn-Hilliard and de Gennes. Predictions are made for critical behavior, spinodal decomposition and homogeneous nucleation. The validity of the mean-field approximations is discussed with Ginzburg criteria. The results of the theory are compared to computer simulations and recent experiments.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Colloid & polymer science 266 (1988), S. 871-885 
    ISSN: 1435-1536
    Keywords: Monte-Carlo method ; computer simulation ; polymermixtures ; Flory-Huggins approximation ; reptation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Computer simulation of model systems with Monte Carlo methods enables the detailed study of structure and thermodynamic properties of these systems and thus constitutes a link between analytic theory and experiment. Typical applications that are discussed include polymer blends, dynamics of local motions in polymer melts, and the adsorption of polymers on walls.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 95 (1999), S. 1045-1068 
    ISSN: 1572-9613
    Keywords: polymer mixtures ; concentration profiles ; Cahn—Hilliard theory ; capillary wave Hamiltonian ; self-consistent field theory ; Monte Carlo simulations ; wetting
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A symmetric binary mixture (A, B) below its critical temperature T c of unmixing is considered in a thin-film geometry confined between two parallel walls, where it is assumed that one wall prefers A and the other wall prefers B. Then an interface between the coexisting unmixed phases is stabilized, which (above the wetting transition temperature) occurs in the center of the film for an average concentration of c=1/2. We consider how the concentration profile c(z) across the thin film depends on the film thickness D. By Monte Carlo simulation of a lattice model for a polymer mixture it is shown that for relatively small D the width of the interface scales like w ∝ D, while for larger D a crossover to a behavior w ∝ $$\sqrt D $$ occurs. This behavior is explained by phenomenological theories: it is shown that the behavior at small D can be understood by a suitable extension of the Cahn—Hilliard “gradient-square”-type theory, while the behavior for large D can be traced back to the behavior of capillary waves exposed to a short-range potential by the walls. Corrections due to fast concentration variations, as they occur in the strong-segregation limit of a polymer mixture, can be accounted for by self-consistent field theory. Subtle problems occur, however, with respect to the proper combination of these theories with the capillary wave approximation, particularly at intermediate values of D.
    Type of Medium: Electronic Resource
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