Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations

Zerón, Iván M.; Vega, Carlos; Benavides, Ana Laura

doi:10.1080/00268976.2018.1481232

Cited by 14 publications

(13 citation statements)

References 87 publications

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“…We adopt the “continuous square-well” model described in ref. 52 , writing the potential as using a binary form for the width of the well r s w (potential range) to match our particle size ratio for the Mie potential. The dimensionless well steepnesses m and n are set as 7000 and 700, respectively, leading to a second virial coefficient (defined following ref.…”

Section: Methodsmentioning

confidence: 99%

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Nonequilibrium continuous phase transition in colloidal gelation with short-range attraction

et al. 2020

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The arrest of attractive particles into out-of-equilibrium structures known as gelation is central to biophysics, material science and food and cosmetic applications, but a complete understanding is lacking. In particular for intermediate particle density and attraction, the structure formation process remains unclear. Here, we show that the gelation of short-range attractive particles is governed by a nonequilibrium percolation process. We combine experiments on critical Casimir colloidal suspensions, simulations, and analytic modelling with a master kinetic equation to show that cluster sizes and correlation lengths diverge with exponents ∼ 1.6 and 0.8, respectively, consistent with percolation theory, while detailed balance in the particle attachment and detachment processes is broken. Cluster masses exhibit power-law distributions with exponents −3/2 and −5/2 before and after percolation, as predicted by solutions to the master kinetic equation. These results revealing a nonequilibrium continuous phase transition unify the structural arrest and yielding into related frameworks.

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Section: Methodsmentioning

confidence: 99%

“…We also perform simulations with an approximate square-well potential. We adopt the 'continuous square-well' model described in [51], writing the potential as…”

Section: Simulations -mentioning

confidence: 99%

Nonequilibrium continuous phase transition in colloidal gelation with short-range attraction

et al. 2020

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“…To test the generality of the results predicted computationally, we additionally performed simulations on particles with an approximated square-well potential. We adopt the 'continuous square-well' model described by Ref [33], writing the potential as…”

Section: Simulation Methodsmentioning

confidence: 99%

Nonequilibrium master kinetic equation modelling of colloidal gelation

Rouwhorst,

Schall,

Ness

et al. 2020

Preprint

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We present a detailed study of the kinetic cluster growth process during gelation of weakly attractive colloidal particles by means of experiments on critical Casimir attractive colloidal systems, simulations and analytical theory. In the experiments and simulations, we follow the mean coordination number of the particles during the growth of clusters to identify an attractive-strength independent cluster evolution as a function of mean coordination number. We relate this cluster evolution to the kinetic attachment and detachment rates of particles and particle clusters. We find that single-particle detachment dominates in the relevant weak attractive-strength regime, while association rates are almost independent of the cluster size. Using the limit of single-particle dissociation and size-independent association rates, we solve the master kinetic equation of cluster growth analytically to predict power-law cluster mass distributions with exponents −3/2 and −5/2 before and after gelation, respectively, which are consistent with the experimental and simulation data. These results suggest that the observed critical Casimir-induced gelation is a second-order nonequilibrium phase transition (with broken detailed balance). Consistent with this scenario, the size of the largest cluster is observed to diverge with power-law exponent according to three-dimensional percolation upon approaching the critical mean coordination number.

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“…Among all the theoretical studies carried out for the SW potential available in literature, theoretical and analytical equations of state have an outstanding place. There are several proposed theoretical equations of state for the SW fluid which describe the behavior of this model with more or less accuracy depending on the potential range or the region of its corresponding thermodynamic space (due to the fact that it is always difficult to accurately describe the region near the critical point) [5][6][7][8][9][10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

The square-well fluid: a thermodynamic geometric view

López-Picón¹,

Escamilla-Herrera²,

Torres-Arenas³

2022

Preprint

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The square-well fluid with hard-sphere diameters is studied within the framework of Thermodynamic Geometry (TG). Coexistence and spinodal curves, as well as the Widom line for ranges λ * = 1.25, 1.5, 2.0, 3.0 for this fluid are carefully studied using geometric methods. We are able to show that, unlike coexistence curves, an exact result can be given along all the thermodynamic space and for all potential ranges for spinodal curves. Additionally, R-Widom line which is defined as the locus of extrema of the curvature scalar is calculated as a function of the potential range, satisfying near the critical point a kind of Clausius-Clapeyron equation. It is argued that this relation could be a signature of certain type of characteristic phase transition when crossing the boundary of the Widom line.

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Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations

Cited by 14 publications

References 87 publications

Nonequilibrium continuous phase transition in colloidal gelation with short-range attraction

Nonequilibrium continuous phase transition in colloidal gelation with short-range attraction

Nonequilibrium master kinetic equation modelling of colloidal gelation

The square-well fluid: a thermodynamic geometric view

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