Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo

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

doi:10.1080/089270204000002584

Cited by 129 publications

(111 citation statements)

References 14 publications

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“…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]. Some authors attempted to address this drawback by using extra structural constraints on the main RMC algorithm.…”

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]. The new algorithm performs conventional CRMC simulation, while simultaneously implementing an energy minimization scheme using reactive force fields.…”

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%

“…(1). Similar to the RMC algorithm, the simulation scheme employs conventional trial MC moves to minimize a total error χ 2 [9] …”

Section: Theoretical Backgroundmentioning

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%

“…(1). Similar to the RMC algorithm, the simulation scheme employs conventional trial MC moves to minimize a total error χ 2 [9] …”

Section: Theoretical Backgroundmentioning

confidence: 99%

See 2 more Smart Citations

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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“…There are specialized methods for this tasks, such as Reverse Monte Carlo [38] and Hybrid Reverse Monte Carlo [39], which are much more efficient to extract information from experimental RDFs, but not to generate CRNs having particular coordination or structural constraints.…”

Section: Resultsmentioning

confidence: 99%

Modeling of amorphous carbon structures with arbitrary structural constraints

Jornada¹,

Gava²,

Martinotto³

et al. 2010

J. Phys.: Condens. Matter

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In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost Function is composed of two parts: a simple harmonic approximation for the energy-related terms and a cost that penalizes configurations that do not have atoms in the desired coordinations. Using this approach, we generated a set of amorphous carbon structures spawning nearly all the possible combinations of sp, sp 2 and sp 3 hybridizations. The bulk moduli of this set of amorphous carbons structures was calculated using Brenner's potential. The bulk modulus strongly depends on the mean coordination, following a power law behavior with an exponent ν = 1.51 ± 0.17. A modified Cost Function that segregates carbon with different hybridizations is also presented, and another set of structures was generated.With this new set of amorphous materials, the correlation between the bulk modulus and the mean coordination weakens. This method proposed can be easily modified to explore the effects on physical properties of the presence hydrogen, dangling bonds, and structural features such as carbon rings.

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Anomalously Enhanced Hydration of Aqueous Electrolyte Solution in Hydrophobic Carbon Nanotubes to Maintain Stability

Ohba

2014

ChemPhysChem

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An understanding of the structure and behavior of electrolyte solutions in nanoenvironements is crucial not only for a wide variety of applications, but also for the development of physical, chemical, and biological processes. We demonstrate the structure and stability of electrolyte in carbon nanotubes using hybrid reverse Monte Carlo simulations of X-ray diffraction patterns. Hydrogen bonds between water are adequately formed in carbon nanotubes, although some hydrogen bonds are restricted by the interfaces of carbon nanotubes. The hydrogen bonding network of water in electrolyte in the carbon nanotubes is further weakened. On the other hand, formation of the ion hydration shell is significantly enhanced in the electrolyte in the carbon nanotubes in comparison to ion hydration in bulk electrolyte. The significant hydrogen bond and hydration shell formation are a result of gaining stability in the hydrophobic nanoenvironment.

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Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo

Cited by 129 publications

References 14 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

Modeling of amorphous carbon structures with arbitrary structural constraints

Anomalously Enhanced Hydration of Aqueous Electrolyte Solution in Hydrophobic Carbon Nanotubes to Maintain Stability

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