Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. II. Application to a model krypton fluid

Salacuse, J. J.; Denton, Alan R.; Egelstaff, P. A.; Tau, M.; Reatto, L.

doi:10.1103/physreve.53.2390

Cited by 37 publications

(31 citation statements)

References 3 publications

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“…Throughout the years, many methods have been proposed to deal with anomalous size effects [12,28,31,32]. For monodisperse distributions, Salacuse et al [12,32] introduce the following correction to Eq.…”

Section: B Review Of Existing Methodsmentioning

confidence: 99%

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Small-angle scattering of dense, polydisperse granular porous media: Computation free of size effects

Brisard

Levitz

2013

Phys. Rev. E

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Small-angle x-ray and neutrons scattering is a widespread experimental tool for the investigation of the microstructure of random heterogeneous materials. Validation of (computer-generated) model microstructures often requires the numerical computation of the scattering intensity, which must be carried out with great care due to finite size effects. In this paper, a new method for this computation is presented. It is superior to previously existing methods for three reasons: First, it applies to any type of microstructure (not necessarily granular). Second, closed-form expressions of the size effects inherent to the proposed method can be rigorously derived and removed (in this sense, our method is free of size effects). Third, the complexity of the new algorithm is linear and the computation can easily be updated to account for local changes of the microstructure, while most existing algorithms are quadratic and any change of the microstructure requires a full recomputation. The present paper provides full derivation and validation of this method. Application to the computation of the scattering intensity of dense, polydisperse assemblies of spheres is then presented. A new, simple algorithm for the generation of these dense configurations is introduced. Finally, the results are critically reviewed in the perspective of hardened cement pastes.

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Section: B Review Of Existing Methodsmentioning

confidence: 99%

“…For monodisperse distributions, Salacuse et al [12,32] introduce the following correction to Eq. (8b):…”

Section: B Review Of Existing Methodsmentioning

confidence: 99%

Small-angle scattering of dense, polydisperse granular porous media: Computation free of size effects

Brisard

Levitz

2013

Phys. Rev. E

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“…The scattering intensities I(Q) were related to the radial distribution function by Fourier transformation for our finite-sized system (64,65), according to:…”

Section: Radial Distribution Functions and Bragg Spacing Calculatmentioning

confidence: 99%

Mesoscopic Simulations of the Hydrated Morphology of the Short-Side-Chain Perfluorosulfonic Acid Ionomer

Wang

Paddison

2010

ACS Symposium Series

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Dissipative particle dynamics simulations have been utilized to study the morphology of the short-side-chain (SSC) perfluorosulfonic acid (PFSA) ionomer as a function of equivalent weight (EW) and degree of hydration. Equilibrated morphologies were determined for SSC PFSA membranes with EWs of 678 and 1278 g/mol at hydration levels corresponding to 5, 7, 9, 11 and 16 H 2 O/SO 3 H. Water contour plots reveal that isolated water clusters at lower water contents increase in size with increasing hydration, and form continuous water domains at the highest hydration level. The ionomer with an EW=1278 induces stronger aggregation of the water and results in larger water domains that are less connected when compared to the lower EW ionomer at 16 H 2 O/SO 3 H. The size of the water clusters are estimated from radial distribution functions and indicate that the spacing between the water domains increases with increasing EW of the ionomer.

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“…The scalar method developed by Egelstaff et al [24][25][26] provides a greater number of wave vector points than the vector method. However in the low Q region, the vector method is shown to have less oscillations than the scalar method.…”

Section: Monte Carlo Methodsmentioning

confidence: 99%

Frequency domain photon migration measurements of dense monodisperse charged lattices and analysis using solutions of Ornstein Zernike equations

Dali

Sevick‐Muraca

2012

Journal of Colloid and Interface Science

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Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. II. Application to a model krypton fluid

Cited by 37 publications

References 3 publications

Small-angle scattering of dense, polydisperse granular porous media: Computation free of size effects

Small-angle scattering of dense, polydisperse granular porous media: Computation free of size effects

Mesoscopic Simulations of the Hydrated Morphology of the Short-Side-Chain Perfluorosulfonic Acid Ionomer

Frequency domain photon migration measurements of dense monodisperse charged lattices and analysis using solutions of Ornstein Zernike equations

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