Interionic Potentials and MC Simulations of Molten AgCl

1988 ◽  
Vol 43 (8-9) ◽  
pp. 751-754 ◽  
Author(s):  
C. Margheritis ◽  
C. Sinistri
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Energy Effect ◽  
Polarization Energy ◽  
Pair Potentials

Abstract Monte Carlo simulations on molten AgCl were carried out in order to test the applicability of the interionic potentials recently proposed for this salt in the solid phase. None of the literature potentials can be used as such: in all cases pairs of like ions reach too short distances of approach causing the collapse of the system. It was proved that, in order to obtain equilibration of the system, the pair potentials of like ions must be recalculated.On the basis of these modified potentials, MC simulations of molten AgCl were carried out at 728 (m.p.), 1000 and 1500 K. The polarization energy effect was also analyzed with the use of a soft ion model.

Crystallization of liquids in the vicinity of a solid

1981 ◽  
Vol 34 (1) ◽  
pp. 1
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Adsorbed Layer ◽  
Liquid Interface ◽  
Spherically Symmetric ◽  
Present Evidence ◽  
Ensemble Monte Carlo ◽  
Solid Liquid Interface ◽  
Solid Liquid

We present evidence, gained from grand ensemble Monte Carlo simulations of the solid/liquid interface, that an adsorbed layer of spherically symmetric liquid particles can have a crystal-like structure even if the solid phase is structureless.

Thermodynamic and Structural Properties of Molten CsCl as Obtained by Computer Simulation

1976 ◽  
Vol 31 (6) ◽  
pp. 615-618 ◽  
Author(s):  
Chiara Margheritis ◽  
Cesare Sinistri ◽  
Giorgio Flor
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Properties ◽  
Constant Pressure ◽  
Polarization Energy ◽  
Pair Potentials ◽  
Different Temperatures ◽  
Experimental Values ◽  
Good Agreement

CsCl was computer simulated using the Monte Carlo (MC) method on the basis of interionic pair potentials. Calculations were carried out at constant pressure (1 atm) and at different temperatures covering the liquid phase. The thermodynamic and structural properties thus obtained were in good agreement with the corresponding experimental values when available.A discussion of these properties in relation to those of CsBr and Csl was also carried out. Finally the polarization energy of CsCl along with those of CsBr and Csl, was compared with the results that can be obtained using simpler models recently proposed

scholarly journals MONTE CARLO SIMULATIONS OF Co (II) IN WATER INCLUDING THREE-BODY CORRECTION

2010 ◽  
Vol 6 (3) ◽  
pp. 280-285
Author(s):  
Cahyorini Kusumawardani ◽  
Harno Dwi Pranowo ◽  
Crys Fajar Partana ◽  
Mudasir Mudasir
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Coordination Number ◽  
Pair Interaction ◽  
Angular Distributions ◽  
Radial Density ◽  
Pair Potentials ◽  
Interaction Terms ◽  
Energy And Angular Distributions ◽  
Three Body

In order to describe the cobalt-water interaction correctly, a new ab initio potential was developed consisting of pair interaction terms as well as three-body contributions. Within this approach, it was possible to correct for the well-known failures of pair potentials in describing solvation phenomena of such ions. A first-shell coordination number of 6 in agreement with experimental data were obtained from Monte Carlo simulations of a single cobalt (II) ion in water. The structure of hydrated ion is discussed in terms of radial density functions and coordination number, energy and angular distributions.   Keywords: MC Simulations, cobalt(II), hydration, three-body correction

A Statistical Methodology to Reconstruct Nucleation Pathways in the Fe-Cu System

2016 ◽  
Vol 879 ◽  
pp. 1529-1534
Author(s):  
Lin Qin ◽  
Alice Redermeier ◽  
Ernst Kozeschnik ◽  
Carina Karner ◽  
Christoph Dellago
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Early Stage ◽  
Rare Event ◽  
Sampling Technique ◽  
Chemical Environment ◽  
Precipitation Process ◽  
Ferritic Alloys ◽  
Pair Potentials ◽  
Critical Nuclei

In precipitation strengthened ferritic alloys, the Fe-Cu binary system is a well-studied model system. Still, many unsettled questions remain about the early stages of bcc Cu precipitation, most of which refer to the shape and composition of the critical and post-critical nuclei. Since the critical nucleation states are hard to investigate by experimental methods, we propose a computational strategy to reconstruct precipitation pathways and identify the nucleation states making use of Monte Carlo simulations combined with Rare Event Sampling methods. The precipitation process is reproduced by Monte Carlo simulations with an energy description based on the Local Chemical Environment approach, applying efficient pair potentials, which are dependent on the chemical environment, and the Forward Flux Sampling technique. This method provides profound insight into the shape and composition of the early-stage precipitates and also the critical cluster size and shape in dependency of the temperature and supersaturation.

Solid-phase nucleation free-energy barriers in truncated cubes: interplay of localized orientational order and facet alignment

Soft Matter ◽  
2018 ◽  
Vol 14 (11) ◽  
pp. 1996-2005 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Vikram Thapar ◽  
Fernando A. Escobedo
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Orientational Order ◽  
Umbrella Sampling ◽  
Isotropic Phase ◽  
Energy Barriers ◽  
Ordered Phases ◽  
Phase Nucleation

The nucleation of ordered phases from the bulk isotropic phase of octahedron-like particles has been studied via Monte Carlo simulations and umbrella sampling.

Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

1996 ◽  
Vol 54 ◽  
pp. 478-479
Author(s):  
Matthew T. Johnson ◽  
Ian M. Anderson ◽  
Jim Bentley ◽  
C. Barry Carter
Keyword(s):  
Monte Carlo ◽  
Quantitative Analysis ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Spatial Resolution ◽  
Low Voltage ◽  
Magnesium Ferrite ◽  
X Ray ◽  
Interaction Volume ◽  
Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

MONTE CARLO SIMULATIONS OF ELECTRON DRIFT VELOCITIES IN THE NOBLE GASES AND THEIR MIXTURES

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-63-C7-64
Author(s):  
A. J. Davies ◽  
J. Dutton ◽  
C. J. Evans ◽  
A. Goodings ◽  
P.K. Stewart
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Noble Gases ◽  
Electron Drift
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