scholarly journals Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

2021 ◽  
Vol 67 (6 Nov-Dec) ◽  
Author(s):  
Sidi Mohammed Mesli ◽  
S. Heddar ◽  
M. Habchi ◽  
M. Kotbi ◽  
M. Ziane
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Structural Parameters ◽  
Artificial Satellite ◽  
Distribution Functions ◽  
Fluoride Glass ◽  
Reverse Monte Carlo ◽  
Good Tool ◽  
Penalty Term ◽  
Energy Penalty

The Hybrid Reverse Monte Carlo (HRMC) simulation has been widely used as a very useful method for displaying the pair partial distribution functions (PDFs) g(r) eliminating as soon as possible the artificial satellite peaks appear by the RMC simulation. The HRMC is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in the acceptance criteria.The glass retains the structure presented by the liquid at the glass transition temperature Tg, and the thermodynamic properties are influenced by these structural modifications. We are interested in this study to apply the structural parameters g(r), obtained from HRMC simulation, to determine some structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass.The calculated structural properties such as the running coordination number n(r) were in good agreement with coordination constraint. We suggest also that the structural parameters g(r) is a good tool to determine the thermodynamic properties as the energy of the system.

scholarly journals Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering

2020 ◽  
Vol 66 (3 May-Jun) ◽  
pp. 258
Author(s):  
M. Habchi ◽  
S. M. Mesli ◽  
M. Ziane ◽  
M. Kotbi
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Hydration Shell ◽  
Lithium Ion ◽  
Supercooled Liquid ◽  
Distribution Functions ◽  
Scattering Data ◽  
Reverse Monte Carlo ◽  
Pair Correlations ◽  
Reverse Monte Carlo Simulation

A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modelling of the LiCl6H2O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo (HRMC) simulation in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to get provide detailed information on the hydration shell structures through the obtained pair correlations.

Grand ensemble Monte Carlo calculation of the thermodynamic properties of a solid/vapour interface

1976 ◽  
Vol 29 (10) ◽  
pp. 2103 ◽  
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Particle Distribution ◽  
Canonical Ensemble ◽  
Monte Carlo Calculation ◽  
Distribution Functions ◽  
Surface Phase ◽  
Ensemble Monte Carlo ◽  
Surface Phase Transitions ◽  
Grand Canonical

The thermodynamic properties of the krypton/graphite interface have been evaluated by the grand canonical ensemble Monte Carlo method. Submonolayer adsorption isotherms have been calculated at temperatures of 77.31, 84.11 and 90.12 K, together with particle distribution functions, surface pressures and isosteric heats of adsorption. The results are compared with experiment and discussed in relation to the existence of surface phase transitions. The Monte Carlo adsorptions were used to check the error in assuming Henry's law adsorption at low pressure.

Monte Carlo Computations on Molten Caesium Bromide

1975 ◽  
Vol 30 (1) ◽  
pp. 83-86 ◽  
Author(s):  
Chiara Margheritis ◽  
Cesare Sinistri
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Thermodynamic Properties ◽  
Total Energy ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Pair Potentials ◽  
The Monte Carlo Method ◽  
Different Temperatures ◽  
Increasing Temperature

Abstract Molten CsBr was computer simulated tat 1 atm and four different temperatures using the Monte Carlo method. Structural and thermodynamic properties of the melt were obtained on the basis of pair potentials. In particular, radial distribution functions, volume, and energy with its coulomb, dipole-dipole, and repulsive components were determined. Separately, the polarization energy was also evaluated: this quantity increases with increasing temperature and ranges between 2 and 4% of the total energy.

Local Structure of Cobalt Tungstate Revealed by EXAFS Spectroscopy and Reverse Monte Carlo/Evolutionary Algorithm Simulations

2016 ◽  
Vol 230 (4) ◽  
Author(s):  
Janis Timoshenko ◽  
Andris Anspoks ◽  
Aleksandr Kalinko ◽  
Alexei Kuzmin
Keyword(s):  
Monte Carlo ◽  
Evolutionary Algorithm ◽  
Broad Class ◽  
Structural Parameters ◽  
Processing Technique ◽  
Exafs Spectroscopy ◽  
Specific Method ◽  
Reverse Monte Carlo ◽  
Signal Processing Technique ◽  
Cobalt Tungstate

AbstractEXAFS spectroscopy is an element-specific method that can provide perhaps the most extensive information on the local atomic structure and lattice dynamics for a broad class of materials. Conventional methods of EXAFS data treatment are often limited to the nearest coordination shells of the absorbing atom due to the difficulties in accurate accounting for the large number of correlated structural parameters that have to be included in the analysis. In this study we overcome this problem by applying novel simulation-based method: reverse Monte Carlo simulations, coupled with the evolutionary algorithm and with a powerful signal processing technique – wavelet transform. This complex approach was applied to the analysis of the W L

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