The complemented system approach: A novel method for calculating the x-ray scattering from computer simulations

Lajovic, Andrej; Tomšič, Matija; Jamnik, Andrej

doi:10.1063/1.3502683

Cited by 7 publications

(12 citation statements)

References 7 publications

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“…5 of Ref. [29]). Also, even the slightest update of the system (e.g., moving only one particle) requires a full recomputation.…”

Section: B Review Of Existing Methodsmentioning

confidence: 88%

“…However, the authors agree that, with this method, "the numerical suppression of truncation artifacts is found to be less than optimal" [29].…”

Section: B Review Of Existing Methodsmentioning

confidence: 92%

“…The complemented system approach recently proposed by Lajovic et al [29] can be seen as an extension of this procedure to polydisperse systems. It is derived by assuming that all correlations vanish for distances greater than r c .…”

Section: B Review Of Existing Methodsmentioning

confidence: 99%

“…From the above review, it would seem that only the complemented system approach [29] would suit our needs for a method which applies to polydisperse systems, is accurate at small q, and removes unwanted size effects.…”

Section: B Review Of Existing Methodsmentioning

confidence: 99%

“…Averaging the spectra over many configurations usually solves this issue; for example, Fig 1 in Ref. [29] shows an average over 100 configurations. In many instances, though, only one configuration is available for the computation, and averaging becomes impossible.…”

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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“…5 of Ref. [29]). Also, even the slightest update of the system (e.g., moving only one particle) requires a full recomputation.…”

Section: B Review Of Existing Methodsmentioning

confidence: 88%

“…However, the authors agree that, with this method, "the numerical suppression of truncation artifacts is found to be less than optimal" [29].…”

Section: B Review Of Existing Methodsmentioning

confidence: 92%

Section: B Review Of Existing Methodsmentioning

confidence: 99%

Section: B Review Of Existing Methodsmentioning

confidence: 99%

Section: B Review Of Existing Methodsmentioning

confidence: 99%

See 3 more Smart Citations

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

Brisard

Levitz

2013

Phys. Rev. E

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Supramolecular structure vs. rheological properties: 1,4–Butanediol at room and elevated temperatures

Tomšič

Jamnik

2019

Journal of Colloid and Interface Science

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Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids: Aqueous solutions of hydrotropic tert-butyl alcohol

Cerar

Jamnik

Pethes

et al. 2020

Journal of Colloid and Interface Science

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Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small-and wide-angle x-ray scattering (SWAXS) method, molecular dynamics (MD) simulations and the 'complemented-system approach' method developed in our group it is possible to comprehensively describe the structure-viscosity-dynamics relationship in such structurally versatile hydrogen-bonded molecular liquids, as well as in similar, self-assembling systems with pronounced molecular and supramolecular structures at the intra-, inter-, and supra-molecular scales. Experiments: The SWAXS and x-ray diffraction experiments and MD simulations were performed for aqueous t-butanol solutions at 25 °C. Literature viscosity and self-diffusion data were also used. Findings: The interpretive power of the proposed scheme was demonstrated by the extensive and diverse results obtained for aqueous t-butanol solutions across the whole concentration range. Four composition ranges with qualitatively different structures and viscosity trends were revealed. The experimental and calculated zero-shear viscosities and molecular self-diffusion coefficients were successfully related to the corresponding structural details. The hydrogen bonds 2 that were, along with hydrophobic effects, recognized as the most important driving force for the formation of t-butanol aggregates, show intriguing lifetime trends and thermodynamic properties of their formation. Binary System.Recently, attention has turned to substances with small molecules exhibiting only a weak amphiphilic character that are sometimes addressed as 'amphiphilic solvents' or 'solvosurfactants' [9, 10]. They can be seen as liquids exhibiting the properties of surfactants, such as 3 surface activity, self-assembly in water, co-micellization, etc. The term 'hydrotrope' is also very commonly used, even though, as reviewed by Kunz et al. [11], it comprises a broader range of amphiphilic compounds [12][13][14]. Their ternary systems are often called 'surfactant-free microemulsions' [15] or 'detergentless microemulsions' [16]. More recently Zemb et al.proposed the term 'ultraflexible microemulsions' [17], as such systems exhibit low bending rigidities.The binary aqueous solutions of such substances are especially interesting due to their strong non-ideal behavior, e.g., in terms of their viscosity, partial molar volume, excess thermodynamic properties, compressibility, and sound-attenuation coefficient [18][19][20][21][22][23]. Such behavior arises because the hydrophilic part of the molecule forms strong hydrogen-bonds (HBs) with water, while the hydrophobic part introduces a perturbation to the water's hydrogen-bonded structure and induces cooperative ordering, stemming from the hydrophobic hydration effects.However, a full understanding of the hydration structure of such systems and their non-ideal behavior is still incomplete.In our recent research we have strived to learn m...

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The complemented system approach: A novel method for calculating the x-ray scattering from computer simulations

Cited by 7 publications

References 7 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

Supramolecular structure vs. rheological properties: 1,4–Butanediol at room and elevated temperatures

Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids: Aqueous solutions of hydrotropic tert-butyl alcohol

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