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  • Monte Carlo simulation  (6)
  • 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 49 (1987), S. 1053-1081 
    ISSN: 1572-9613
    Keywords: Percolation ; phase separation ; Monte Carlo simulation ; lattice gas model ; finite-size scaling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The percolation transition of geometric clusters in the three-dimensional, simple cubic, nearest neighbor Ising lattice gas model is investigated in the temperature and concentration region inside the coexistence curve. We consider “quenching experiments,” where the system starts from an initially completely random configuration (corresponding to equilibrium at infinite temperature), letting the system evolve at the considered temperature according to the Kawasaki “spinexchange” dynamics. Analyzing the distributionn l(t) of clusters of sizel at timet, we find that after a time of the order of about 100 Monte Carlo steps per site a percolation transition occurs at a concentration distinctly lower than the percolation concentration of the initial random state. This dynamic percolation transition is analyzed with finite-size scaling methods. While at zero temperature, where the system settles down at a frozen-in cluster distribution and further phase separation stops, the critical exponents associated with this percolation transition are consistent with the universality class of random percolation, the critical behavior of the transient time-dependent percolation occurring at nonzero temperature possibly belongs to a different, new universality class.
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  • 3
    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.
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  • 4
    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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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Journal of computer-aided materials design 4 (1998), S. 137-142 
    ISSN: 1573-4900
    Keywords: Size effects ; Interfaces ; Phase coexistence ; Polymer blends ; Monte Carlo simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Simulation of coexisting phases (e.g. liquid coexisting with saturated vapor, or an A-rich phase coexisting with a B-rich phase in a binary AB polymer mixture, etc.) is of interest as a tool for both the study of bulk phase properties and of interfacial properties (interfacial width, interfacial tension, etc.). Likewise, analogous experimental techniques are useful in thin film geometries. This paper reviews recent work on interfaces in polymer blends, including adsorbed block copolymers as surfactants. It is emphasized that the interfacial profile and width depend sensitively on both the lateral (L) and perpendicular (D) linear dimension of the simulation box. It is shown that simulations help to understand analogous fluctuation broadening of interfacial widths in experiment. Evidence is presented that analogous phenomena occur also for anti-phase domain walls in solid ordered binary alloys.
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  • 6
    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.
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Colloid & polymer science 272 (1994), S. 1474-1485 
    ISSN: 1435-1536
    Keywords: Polymer mixtures ; Monte Carlo simulation ; critical phenomena ; Flory ; Huggins parameter ; semidilute solutions
    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 Monte Carlo simulations of lattice models of binary (AB) symmetric polymer mixtures (chain lengthsN A=N B=N) in a common good solvent are carried out and the phase diagrams and critical properties of the unmixing transitions are estimated and interpreted in terms of recent theories. Polymers are modeled by self-avoiding walks of lengthN=16, 32 and 64 on the simple cubic lattice. Data for vacancy concentrations of φV=0.6, 0.8 and 0.85 are analyzed. It is shown that forN=16, φV=0.85 no phase separation occurs, down to the lowest temperature, while forN=32, φV=0.85 still phase separation occurs but no longer is complete. Our results are compatible with a scaling theory based on a “renormalization” of the Flory-Huggins ϰ-parameter due to “blob” effects.
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  • 8
    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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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Colloid & polymer science 266 (1988), S. 389-397 
    ISSN: 1435-1536
    Keywords: Polymer mixtures ; self-avoiding walk ; Monte Carlo simulation ; phase diagram ; Flory-Huggins-parameter
    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 Monte Carlo studies of symmetrical polymer mixturesAB, modelled by selfavoiding walks withN A =N B =N steps on a simple cubic lattice, are presented for arbitrary concentrations of vacanciesφ v in the range fromφ v =0.2 toφ v =0.8 and chain lengthsN≤64. We obtained the phase diagrams and the equation of state for three choices of the ratio ∈ / ∈ AB (∈ being the energy between monomers of the same kind, ∈ AB being the energy between different monomers). Flory-Huggins theory provides only a qualitative understanding of these results. If the equation of state is “fitted” with an effective Flory-Huggins parameterχ eff , the latter turns out to be strongly dependent on both concentration and temperature.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 80 (1995), S. 1009-1031 
    ISSN: 1572-9613
    Keywords: Monte Carlo simulation ; thin films of symmetrical polymer mixtures ; phase separation ; crossover scaling ; critical temperature ; phase diagram in the thermodynamic limit
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Monte Carlo simulations of the bond fluctuation model of symmetrical polymer blends confined between two “neutral” repulsive walls are presented for chain lengthN A=N B=32 and a wide range of film thicknessD (fromD=8 toD=48 in units of the lattice spacing). The critical temperaturesT c (D) of unmixing are located by finite-size scaling methods, and it is shown that $$T_c (\infty ) - T_c (D) \propto D^{ - {1 \mathord{\left/ {\vphantom {1 {v_3 }}} \right. \kern-\nulldelimiterspace} {v_3 }}} $$ , wherev 3≈0.63 is the correlation length exponent of the three-dimensional Ising model universality class. Contrary to this result, it is argued that the critical behavior of the films is ruled by two-dimensional exponents, e.g., the coexistence curve (difference in volume fraction of A-rich and A-poor phases) scales as $$\phi _{cocx}^{(2)} - \phi _{cocx}^{(1)} = \hat B(D)\left[ {1 - {T \mathord{\left/ {\vphantom {T T}} \right. \kern-\nulldelimiterspace} T}_c (D)} \right]^{\beta _2 } $$ , whereβ 2 is the critical exponent of the two-dimensional Ising universality class (β 2=1/8). Since for largeD this asymptotic critical behavior is confined to an extremely narrow vicinity ofT c (D), one observes in practice “effective” exponents which gradually cross over fromβ 2 toβ 3 with increasing film thickness. This anomalous “flattening” of the coexistence curve should be observable experimentally.
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