Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Carré, Antoine; Berthier, Ludovic; Horbach, Jürgen; Ispas, Simona; Kob, Walter

doi:10.1063/1.2777136

Cited by 93 publications

(86 citation statements)

References 56 publications

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“…This potential has been shown to reasonably reproduce the most important features of liquid silica 40 and water 41 and is by now considered as an acceptable alternative to methods based on the Ewald summations, both in the bulk and confinement, with an evident gain on the complexity of the calculations. We have set the values of the cutoff to 12Å and 11Å for LJ and Colombic interactions, respectively.…”

Section: Methodsmentioning

confidence: 99%

Water confined in self-assembled ionic surfactant nano-structures

2015

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We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on the structural features of the adsorbed fluid. On increasing the hydration level at ambient conditions, the model exhibits a series of three distinct phases: lamellar, cylindrical and micellar. We characterize the different structures in terms of diffraction patterns and neutron scattering static structure factors. We demonstrate that the rate of variation of the nano-metric sizes of the self-assembled water domains shows peculiar changes in the different phases. We also analyse in depth the structure of the water/confining matrix interfaces, the implications of their tunable degree of curvature, and the properties of water molecules in the different restricted environments. Finally, we discuss our results compared to experimental data and their impact on a wide range of important scientific and technological domains, where the behavior of water at the interface with soft materials is crucial.

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Section: Methodsmentioning

confidence: 99%

Water confined in self-assembled ionic surfactant nano-structures

2015

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“…The number density of NTW mixtures is ρ = 1.655. These parameters are adjusted to reproduce the radial distribution functions of the SiO 2 amorphous states which corresponds to the density ρ = 2.37gÅ −3 of the so-called van Beest-Kramer-van Santen (BKS) model for the silica glass 31,32 .…”

Section: B Ntw: Tetrahedral Network-forming Liquidsmentioning

confidence: 99%

Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids

2017

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Abstract. In this paper we explore the validity of the Rosenfeld and the Dzugutov relation for the LennardJones (LJ) system, its repulsive counterpart, the WCA system and a network forming liquid, the NTW model. We find that for all the systems both the relations are valid at high temperature regime with an universal exponent close to 0.8. Similar to that observed for the simple liquids, the LJ and the WCA systems show a breakdown of the scaling laws at the low temperature regime. However for the NTW model, which is a simple liquid, these scaling laws are valid even at lower temperature regime similar to that found for ionic melts. Thus we find that the NTW model has mixed characteristics of simple liquids and ionic melts. Our study further reveals a quantitative relationship between the Rosenfeld and the Arrhenius relations. For strong liquids, the validity of the Rosenfeld relation in the low temperature regime is connected to it following the Arrhenius behaviour in that regime. Finally we explore the role of pair entropy and residual multiparticle entropy in the dynamics as a function of fragility of the systems.

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“…There are other realizations of a binary Yukawa system in dusty plasmas [33][34][35] and metallic mixtures [36] or amorphous silica [37]. In fact, the binary Yukawa model has been widely used and employed to investigate effective interactions [38], fluid-fluid phase separation [31,39,40], vitrification [41][42][43][44][45] and transport properties [46].…”

Section: Introductionmentioning

confidence: 99%

Nonadditivity in the effective interactions of binary charged colloidal suspensions

Allahyarov

Löwen

2009

J. Phys.: Condens. Matter

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Based on primitive model computer simulations with explicit microions, we calculate the effective interactions in a binary mixture of charged colloids with species A and B for different size and charge ratios. An optimal pairwise interaction is obtained by fitting the many-body effective forces. This interaction is close to a Yukawa (or Derjaguin-Landau-Verwey-Overbeek (DLVO)) pair potential but the AB cross-interaction is different from the geometric mean of the two direct AA and BB interactions. As a function of charge asymmetry, the corresponding nonadditivity parameter is first positive, then significantly negative and is then positive again. We finally show that an inclusion of nonadditivity within an optimal effective Yukawa model gives better predictions for the fluid pair structure than DLVO theory.

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Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Cited by 93 publications

References 56 publications

Water confined in self-assembled ionic surfactant nano-structures

Water confined in self-assembled ionic surfactant nano-structures

Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids

Nonadditivity in the effective interactions of binary charged colloidal suspensions

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