HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

Opletal, George; Petersen, Timothy; O’Malley, Brendan; Snook, Ian K.; McCulloch, D. G.; Yarovsky, Irene

doi:10.1016/j.cpc.2007.12.007

Cited by 34 publications

(43 citation statements)

References 30 publications

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“…This drawback was originally acknowledged by McGreevy [7]. The other pitfall associated with the RMC algorithm is that this method makes no assumption regarding interatomic potentials, as the configuration of the system evolves through consecutive MC moves, which often leads to the generation of unphysical configurations [8]. For amorphous carbon this can lead to the formation of highly strained 3-member or 4-member carbon rings [9,10].…”

Section: ୀଵmentioning

confidence: 99%

“…Further applications of the CRMC algorithm by Walters et al [12], Thomson and Gubbins [13] and Pikunic et al [14,15] yielded some success, while still demonstrating the presence of unphysical configurations in constructed models of disordered carbon, which appeared to be an intrinsic byproduct of the RMC algorithm [8,9]. The major improvement in this regard was the development of the Hybrid Reverse Monte Carlo (HRMC) technique [9,[16][17][18].…”

Section: ୀଵmentioning

confidence: 99%

“…The minimization is performed via the simulation annealing procedure [30] in such a way that the initial configuration of the system is first melted at high temperatures and then gradually quenched down until the total error norm, ߯ ௧௧ , is converged within a small stopping criterion [8,9,16]. The quenching scheme can be designed in different ways.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…here, ρ is the number of atoms per unit volume and q is the magnitude of the scattering vector as a function of the scattering angle θ, and the scattering radiation wavelength λ, given by [8] ൌ . ሺ ሻ…”

Section: Computational Detailsmentioning

confidence: 99%

“…Details of the synthesis process of the carbon sample, as well as the diffraction experiment at ISIS are given elsewhere [27,29,36]. The radial distribution function of the sample is obtained by the Fourier inverse transform of the experimental structure factor data [8]:…”

Section: Computational Detailsmentioning

confidence: 99%

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Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols

Farmahini

Bhatia

2015

Carbon

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Please cite this article as: Farmahini, A.H., Bhatia, S.K., Hybrid reverse monte carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modelling protocols, Carbon (2014), doi: http://dx.doi.org/10.1016/j.carbon. 2014.11.013 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. ABSTRACTWe explore different multi-stage and multi-constraint modelling strategies using the Hybrid Reverse Monte Carlo (HRMC) technique to develop realistic models for the amorphous structure of silicon carbide derived-carbon, and investigate the effect of modelling parameters on the development of nano-structural features of the constructed models. It is shown that application of long simulations with slow thermal quench rate is essential for modelling of amorphous structures. Nevertheless, very slow quenching rates are shown to lead to the formation of configurations with large fraction of sp 2 carbon, lacking the level of disorder required to match structure-related experimental data. The predicted gas adsorption isotherms are very sensitive to the pore size distribution (PSD), thus the final structure must reasonably reproduce the total pore volume and pore size distribution of the experimental sample. The frequently-observed strong first peak of the DFT-based PSD obtained from argon adsorption is shown to be an artifact of argon inaccessibility. Pore accessibility analysis of the constructed models, as well as MD simulations of gas transport demonstrate that the HRMC constructed structures contain short-range structural anisotropy, however the models are successful in capturing the long range internal energy barriers of amorphous carbon for methane.

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Section: ୀଵmentioning

confidence: 99%

Section: ୀଵmentioning

confidence: 99%

Section: Theoretical Backgroundmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols

Farmahini

Bhatia

2015

Carbon

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RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

2012

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An approach has been devised and tested for preserving the molecular dynamics molecular geometry taking into account energetic considerations during Reverse Monte Carlo (RMC) modeling. Instead of the commonly used fixed neighbor constraints, where molecules are held together by constraining distance ranges available for the specified atom pairs, here molecules are kept together via bond, angle, and dihedral potential energies. The scaled total potential energy contributes to the measure of the goodness-of-fit, thus, the atoms can be prevented from drifting apart. In some of the calculations (Lennard-Jones and Coulombic) nonbonding potentials were also applied. The algorithm was successfully tested for the X-ray structure factor-based structure study of liquid dimethyl trisulfide, for which material now significantly more sensible results have been obtained than during previous attempts via any earlier version of RMC modeling. It is envisaged that structural modeling of a large class of materials, primarily liquids and amorphous solids containing molecules of up to about 100 atoms, will make use of the new code in the near future.

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Towards Modelling and Implementation of Reliability and Usability Features for Research-Oriented Cloud Computing Platforms

Spichkova

Schmidt

Yusuf

et al. 2016

Communications in Computer and Information Science

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HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

Cited by 34 publications

References 30 publications

Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols

Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols

RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

Towards Modelling and Implementation of Reliability and Usability Features for Research-Oriented Cloud Computing Platforms

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