Reverse Monte Carlo modeling: The two distinct routes of calculating the experimental structure factor

Sánchez-Gil, Vicente; Noya, Eva G.; Temleitner, László; Pusztai, László

doi:10.1016/j.molliq.2015.02.044

Cited by 6 publications

(4 citation statements)

References 33 publications

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“…Indeed, the lack of short range order determines a one dimensional structure factor, which represents a problem in the structural determination in three-dimensional amorphous solids. Inverse methods such as Reverse Monte Carlo [118,119] or Empirical Potential Structure Refinement [120,121] can be used to reproduce and interpret data [122], since they provide a 3-dimentional atomic model which fits the measured data. The combination of modelling and experimental approaches can represent a major step forward to the interpretation of amorphous material diffraction data [123].…”

Section: Conclusion and Perspectivementioning

confidence: 99%

Using In-Situ Laboratory and Synchrotron-Based X-ray Diffraction for Lithium-Ion Batteries Characterization: A Review on Recent Developments

et al. 2020

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Renewable technologies, and in particular the electric vehicle revolution, have generated tremendous pressure for the improvement of lithium ion battery performance. To meet the increasingly high market demand, challenges include improving the energy density, extending cycle life and enhancing safety. In order to address these issues, a deep understanding of both the physical and chemical changes of battery materials under working conditions is crucial for linking degradation processes to their origins in material properties and their electrochemical signatures. In situ and operando synchrotron-based X-ray techniques provide powerful tools for battery materials research, allowing a deep understanding of structural evolution, redox processes and transport properties during cycling. In this review, in situ synchrotron-based X-ray diffraction methods are discussed in detail with an emphasis on recent advancements in improving the spatial and temporal resolution. The experimental approaches reviewed here include cell designs and materials, as well as beamline experimental setup details. Finally, future challenges and opportunities for battery technologies are discussed.

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Section: Conclusion and Perspectivementioning

confidence: 99%

Using In-Situ Laboratory and Synchrotron-Based X-ray Diffraction for Lithium-Ion Batteries Characterization: A Review on Recent Developments

et al. 2020

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“…The RMC protocol discussed previously has been used with various degrees of success in the study of the atomic structure of disordered materials like simple liquids [37], molten salts [38], glasses [39] and polymers [26,27]. The basic idea of the method, namely the comparison of a computer-generated model with experimental data following a stochastic set of pre-defined rules, has been extended to approaches that treat the intrachain contribution [6,31], the establishment of actual experimentally based force fields [40] and the role of crystallinity in the overall structure [14,41]. Extending the simulation towards coarser length scales and introducing crystals by arranging the segments in specified ways while keeping them consistent with the chain conformation have been seen to offer possibilities for an in-situ study of time-resolved crystallization [42,43], thus indicating the potential of such intimate coupling of an RMC-based procedure with experimental data [44,45].…”

Section: Rmc Variationsmentioning

confidence: 99%

“…The reverse Monte Carlo (RMC) method is a deceptively simple approach that allows for the extraction of detailed atomistic structural parameters of liquids and solids from diffraction data [12,13]. A number of variations of the base method has been proposed since its introduction, dealing with specific types of disordered materials, and more has recently been extended to incorporate the existence of crystals within the structure [13,14]. In this work, we will discuss the advantages of neutron scattering at small angles and deuterium labelling, and how this offers an approach to unlocking the secrets of the chain conformation and revealing the polymer structure on a multitude of length scales.…”

Section: Introductionmentioning

confidence: 99%

The Use of Scattering Data in the Study of the Molecular Organisation of Polymers in the Non-Crystalline State

Gkourmpis

Mitchell

2020

Polymers

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Scattering data for polymers in the non-crystalline state, i.e., the glassy state or the molten state, may appear to contain little information. In this work, we review recent developments in the use of scattering data to evaluate in a quantitative manner the molecular organization of such polymer systems. The focus is on the local structure of chain segments, on the details of the chain conformation and on the imprint the inherent chemical connectivity has on this structure. We show the value of tightly coupling the scattering data to atomistic-level computer models. We show how quantitative information about the details of the chain conformation can be obtained directly using a model built from definitions of relatively few parameters. We show how scattering data may be supplemented with data from specific deuteration sites and used to obtain information hidden in the data. Finally, we show how we can exploit the reverse Monte Carlo approach to use the data to drive the convergence of the scattering calculated from a 3d atomistic-level model with the experimental data. We highlight the importance of the quality of the scattering data and the value in using broad Q scattering data obtained using neutrons. We illustrate these various methods with results drawn from a diverse range of polymers.

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“…This allowed us to easily adapt it to the particularities of our system. More specifically, our code uses the N -RMC method, which is a variant of the RMC approach that allows for fluctuations of the number of particles and is specially suited to deal with highly confined systems. , …”

Section: Introductionmentioning

confidence: 99%

Evidence of a Structural Change in Pure-Silica MEL upon the Adsorption of Argon

Sánchez-Gil¹,

Noya²,

Guil³

et al. 2016

J. Phys. Chem. C

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In this work, we investigate the structure of argon adsorbed on pure-silica MEL at liquid nitrogen temperature. Our goal is to provide a microscopic interpretation for the appearance of a substep in the adsorption isotherm at intermediate loadings before saturation. For that purpose, we first perform time-of-flight neutron diffraction experiments of the loaded zeolite, before and after the substep. The measured spectra reveal that, after the substep, a considerable ordering of the adsorbate builds up, but there is also evidence of a zeolite structural change. These experimental data were then used in conjunction with Reverse Monte Carlo simulations to obtain theoretical structural models of the adsorbate/adsorbent system. Interestingly, the spatial distribution of the adsorbate predicted by Reverse Monte Carlo is considerably different from that obtained from grand canonical Monte Carlo simulations, even at half loading. We ascribe these discrepancies to deficiencies in the argon–zeolite interatomic potential. Besides, at high loading, we observe a different distribution of atoms along the channels parallel to the x-axis and those parallel to the y-axis. This might be attributed to a zeolite structural change distorting the tetragonal symmetry of MEL.

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Reverse Monte Carlo modeling: The two distinct routes of calculating the experimental structure factor

Cited by 6 publications

References 33 publications

Using In-Situ Laboratory and Synchrotron-Based X-ray Diffraction for Lithium-Ion Batteries Characterization: A Review on Recent Developments

Using In-Situ Laboratory and Synchrotron-Based X-ray Diffraction for Lithium-Ion Batteries Characterization: A Review on Recent Developments

The Use of Scattering Data in the Study of the Molecular Organisation of Polymers in the Non-Crystalline State

Evidence of a Structural Change in Pure-Silica MEL upon the Adsorption of Argon

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