The proceedings contain 18 papers. The topics discussed include: visualization of nanodiamond formation in molten carbon under pressure;logarithmic corrections and universal amplitude ratios in the 4-state potts model...
The proceedings contain 18 papers. The topics discussed include: visualization of nanodiamond formation in molten carbon under pressure;logarithmic corrections and universal amplitude ratios in the 4-state potts model;Wang-Landau multibondic cluster approach to simulations of second-order transitions;unbiased Monte Carlo simulations of realistic models: colossal magnetoresistive manganites;universality of the evaporation/condensation transition;long range dipolar field calculation using hybrid parallelism;protein folding, aggregation and unfolding in Monte Carlo simulations;phase transition from poor to diverse ecosystems;out-of-equilibrium behavior of coarsening ferromagnets;the role of defects in supersolid helium-4;modes of granular segregation in a revolving drum;are genetically robust regulatory networks dynamically different from random ones?;and structures and thermodynamics of particle systems with long- and middle-range interactions.
In this article techniques for including dispersion interactions within density functional theory are examined. In particular comparisons are made between four popular methods: dispersion corrected DFT, pseudopotentia...
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In this paper we compare recent results obtained by means of molecular dynamics computersimulations on the thermodynamics of TIP4P bulk water and on solutions of sodium chloride in TIP4P water. The concentrations stu...
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In this paper we compare recent results obtained by means of molecular dynamics computersimulations on the thermodynamics of TIP4P bulk water and on solutions of sodium chloride in TIP4P water. The concentrations studied are c = 0.67, 1.36 and 2.10 mol kg(-1). The results are checked against change of water-salt potential and size effects. The systems are studied in a wide range of temperatures, going from ambient temperature to the supercooled region. Analysis of simulated state points, performed on the isochores and on the isotherm plane, allowed the determination of the limit of mechanical stability and of the temperature of maximum density lines. While the presence of ions in the system does not affect the limit of mechanical stability with respect to the bulk, it causes the temperature of the maximum density line to shift to lower pressure and temperature upon increasing concentration. The occurrence of minima in the trend of potential energy as a function of density and the inflections in the low temperature isotherms suggest the presence of liquid-liquid coexistence for bulk water and for the sodium chloride solutions at all concentrations studied.
This year’s workshop includes contributions which deal with several different aspects of the rapidly developing area of computersimulations in condensedmatterphysics. The invited talks are reported in rather long ...
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Coarse-grained solvent-free simulation models enabling the study of self-assembling fluid lipid bilayers have been the goal of much recent modeling efforts, since their realization appeared to be quite intricate. This...
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ISBN:
(纸本)9783540856245
Coarse-grained solvent-free simulation models enabling the study of self-assembling fluid lipid bilayers have been the goal of much recent modeling efforts, since their realization appeared to be quite intricate. This contribution reviews some of the challenges faced along the way, presents a surprisingly simple solution, and illustrates its capacity by means of three examples of biological interest.
We present a computersimulation model that is strictly causal and local in Einstein's sense, does not rely on concepts of quantum theory but. can nevertheless reproduce the results of quantum theory for the singl...
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ISBN:
(纸本)9783540856245
We present a computersimulation model that is strictly causal and local in Einstein's sense, does not rely on concepts of quantum theory but. can nevertheless reproduce the results of quantum theory for the single-spin expectation values and two-spin correlations in an Einstem-Podolsky-Rosen-Bohm experiment.
Rare-event simulations can be limited by the wide range of time scales they must often probe. Using accelerated molecular dynamics in the framework of hyperdynamics, we overcome this limitation by identifying and cons...
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ISBN:
(纸本)9783540856245
Rare-event simulations can be limited by the wide range of time scales they must often probe. Using accelerated molecular dynamics in the framework of hyperdynamics, we overcome this limitation by identifying and consolidating groups of shallow minima into coarse states [1]. The method ensures a correct, equilibrium sampling of the fast processes while enabling the simulation to be run on the time scale of the slow events. We demonstrate the method in accelerated molecular-dynamics simulations of the diffusion of Co clusters on Cu(001) [2].
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be u...
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ISBN:
(纸本)9783540856245
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the equilibrium behavior of such systems. Special focus will be given to a recently developed adaptive Monte Carlo technique that is capable to explore and overcome. the entropic barriers which cause the slow-clown. We discuss this technique in the context of broad-histogram Monte Carlo algorithms as well as its application to replica-exchange methods such as parallel tempering. We briefly discuss a number of examples including low-temperature states of magnetic systems with competing interactions and dense liquids.
Point particles interacting with inverse power-law potentials call describe colloidal particles at the air-water interface, a model system for the experimental study of melting in two dimensional (2d). Monte Carlo sim...
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ISBN:
(纸本)9783540856245
Point particles interacting with inverse power-law potentials call describe colloidal particles at the air-water interface, a model system for the experimental study of melting in two dimensional (2d). Monte Carlo simulations are used to investigate the effect of confinement. on such a system in the crystalline state. It is shown that the state of the system (a strip of width D) depends very sensitively on the precise boundary conditions at the two parallel "walls" providing the confinement. in the y-direction parallel to these walls, orientational order is locally always enhanced but. positional long range. order is destroyed, if the wall is just a smooth repulsive boundary with no corrugation in the y-direction. Then the mean-square displacement of two particles n. lattice parameters apart in y-direction cross over from the logarithmic increase (characteristic for 2d) to a linear increase (characteristic for 1d). However, using a, suitable corrugated boundary stabilizes the positional long range order, illustrating the fact systems which may exhibit long range order are sensitive to boundary conditions at their surfaces even if these boundaries are far apart.
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