Acceleration of convergence in Monte Carlo simulations of aqueous solutions using the metropolis algorithm. Hydrophobic hydration of methane

Motivated by spintronic devices and their applications, we engineer a model to investigate the magnetic properties of the magnetic nano-alloy Fe[Formula: see text]Co[Formula: see text]. Where [Formula: see text] is the fraction of iron atoms Fe substituted by the cobalt Co atoms, [Formula: see text] corresponds to 50% Fe atoms and 50% Co atoms, this compound is then called equiatomic FeCo. The purpose of this work is to apply the Monte-Carlo Simulations (MCS), under Metropolis algorithm to predict the magnetic properties of such system. In a first step, we propose a model describing this system including different exchange coupling interactions. Then, we establish and analyze the ground state phase diagrams, in different planes. For non-null temperature values, applied MCS under the Metropolis algorithm. The behavior of both the magnetizations and the susceptibilities are illustrated as a function of temperature. Also the effect of the different exchange coupling interactions is studied and discussed. The hysteresis loops are presented and analyzed for specific values of temperature, exchange coupling interactions and concentrations.

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The hydrophobic hydration of methane as a function of temperature from histogram reweighting Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.1352645 ◽

2001 ◽

Vol 114 (17) ◽

pp. 7527-7535 ◽

Cited By ~ 7

Author(s):

J. Hernández-Cobos ◽

A. D. Mackie ◽

L. F. Vega

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Hydrophobic Hydration

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ELECTROPHORESIS OF TOPOLOGICALLY NONTRIVIAL MACROMOLECULES: MATHEMATICAL AND COMPUTATIONAL STUDIES

International Journal of Modern Physics C ◽

10.1142/s0129183196000193 ◽

1996 ◽

Vol 07 (02) ◽

pp. 217-271 ◽

Cited By ~ 2

Author(s):

HWA A. LIM

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Numerical Models ◽

Thermal Fluctuations ◽

Metropolis Algorithm ◽

Three Dimensions ◽

Square Lattice ◽

Computational Studies ◽

Cubic Lattice

Mathematical and numerical models for studying the electrophoresis of topologically nontrivial molecules in two and three dimensions are presented. The molecules are modeled as polygons residing on a square lattice and a cubic lattice whereas the electrophoretic media of obstacle network are simulated by removing vertices from the lattices at random. The dynamics of the polymeric molecules are modeled by configurational readjustments of segments of the polygons. Configurational readjustments arise from thermal fluctuations and they correspond to piecewise reptation in the simulations. A Metropolis algorithm is introduced to simulate these dynamics, and the algorithms are proven to be reversible and ergodic. Monte Carlo simulations of steady field random obstacle electrophoresis are performed and the results are presented.

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Guaranteeing total balance in Metropolis algorithm Monte Carlo simulations

Physica A Statistical Mechanics and its Applications ◽

10.1016/j.physa.2013.08.059 ◽

2013 ◽

Vol 392 (24) ◽

pp. 6288-6299

Author(s):

Christopher C.J. Potter ◽

Robert H. Swendsen

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Metropolis Algorithm

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The Structure of Hydroxylamine – Water Mixtures

Zeitschrift für Naturforschung A ◽

10.1515/zna-1995-2-319 ◽

1995 ◽

Vol 50 (2-3) ◽

pp. 263-273 ◽

Cited By ~ 2

Author(s):

Sergi Vizoso ◽

Bernd M. Rode

Keyword(s):

Monte Carlo ◽

Hydrogen Bonding ◽

Angular Distribution ◽

Aqueous Solutions ◽

Monte Carlo Simulations ◽

Coordination Number ◽

Water Clusters ◽

Pure Water ◽

Distribution Functions ◽

Pair Energy

Abstract Monte Carlo simulations have been carried our for 5, 25, 50, and 75 weight% aqueous solutions of hydroxylamine. Changes in the microstructure of the solutions have been evaluated by means of radial and angular distribution functions, coordination number distributions and pair energy analysis. The structure of liquid hydroxylamine is strongly altered by even small amounts of water, whereas water clusters similar to the pure water are maintained up to higher NH2OH concentrations. The structural entities in the mixtures are determined by hydrogen bonding and electrostatic arrangement of ligands.

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