Crystal nucleation in binary hard-sphere mixtures: the effect of order parameter on the cluster composition

Ni, Ran; Smallenburg, Frank; Filion, Laura; Dijkstra, Marjolein

doi:10.1080/00268976.2011.554333

Cited by 13 publications

(4 citation statements)

References 56 publications

(86 reference statements)

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“…47,[81][82][83][84] Because of these nite size effects, solute precipitate nucleation is best simulated in grand or semigrand (open) ensembles. 47,56,73,85 We use semigrand canonical Monte Carlo (SGMC) (or NT{m i À m r } ensemble) simulations 86 to maintain differences in the chemical potentials of each species and that of the solvent reference species. Our SGMC moves include (1) local and non-local swaps, (2) orientation ips, and (3) semigrand identity changes.…”

Section: Simulation Detailsmentioning

confidence: 99%

A design equation for low dosage additives that accelerate nucleation

2015

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Additives are used to control nucleation in many natural and industrial environments. However, the mechanisms by which additives inhibit or accelerate solute precipitate nucleation are not well understood. We propose an equation that predicts changes in nucleation barriers based on the adsorption properties and concentrations of trace additives. The equation shows that nucleant efficacy depends on the product of an adsorption equilibrium constant and the reduction in interfacial tension. Moreover, the two factors that determine the potency of additives are related to each other, suggesting that assays of just one property might facilitate additive design. We test the design equation for a Potts lattice gas model with surfactant-like additives in addition to solutes and solvents.

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Section: Simulation Detailsmentioning

confidence: 99%

A design equation for low dosage additives that accelerate nucleation

2015

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“…It is therefore important to study also the kinetics, nucleation rates [94][95][96], and the various pathways for the spontaneous formation of nuclei that can grow into the thermodynamically stable phase. Such simulation studies have been carried out for binary hard-sphere mixtures [97], rod-like particles [98][99][100][101][102][103][104], and plate-like particles [89]. In addition, one may facilitate the formation of the ordered phases by employing external fields, like electric or magnetic fields [105][106][107], gravity [53,[108][109][110][111][112], templates [113][114][115][116], interfaces, fluid flow.…”

Section: B Nucleation Gelation and Glass Transitionmentioning

confidence: 99%

Entropy‐Driven Phase Transitions in Colloids: From spheres to anisotropic particles

Dijkstra¹

2014

Advances in Chemical Physics

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“…In addition to being excellent model systems for certain colloidal suspensions [1][2][3], their simplicity makes them a fundamental model study for many-body systems at any scale. As a result, simulations of hard spheres have been instrumental in shedding light on many aspects of statistical physics, including phase behavior in bulk [4][5][6][7][8][9][10][11] and in confinement [12][13][14][15][16][17][18], crystal nucleation [19][20][21][22][23][24][25][26], and glassy materials [27][28][29][30][31][32][33][34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Efficient event-driven simulations of hard spheres

Smallenburg¹

2022

Preprint

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Hard spheres are arguably one of the most fundamental model systems in soft matter physics, and hence a common topic of simulation studies. Event-driven simulation methods provide an efficient method for studying the phase behavior and dynamics of hard spheres under a wide range of different conditions. Here, we examine the impact of several optimization strategies for speeding up event-driven molecular dynamics of hard spheres, and present a light-weight simulation code that outperforms existing simulation codes over a large range of system sizes and packing fractions. The presented differences in simulation speed, typically a factor of five to ten, save significantly on both CPU time and energy consumption, and may be a crucial factor for studying slow processes such as crystal nucleation and glassy dynamics.1 It should be noted that variations on EDMD that simulate Brownian[49] or Langevin [50] dynamics have been developed as well.

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Crystal nucleation in binary hard-sphere mixtures: the effect of order parameter on the cluster composition

Cited by 13 publications

References 56 publications

A design equation for low dosage additives that accelerate nucleation

A design equation for low dosage additives that accelerate nucleation

Entropy‐Driven Phase Transitions in Colloids: From spheres to anisotropic particles

Efficient event-driven simulations of hard spheres

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