Dynamic Monte Carlo simulations of inhomogeneous colloidal suspensions

Daza, Fabián A. García; Cuetos, Alejandro; Patti, Alessandro

doi:10.1103/physreve.102.013302

Cited by 19 publications

(21 citation statements)

References 40 publications

(68 reference statements)

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“…In DMC simulations, to realistically mimic the Brownian motion of colloidal particles, unphysical moves, such as swaps or cluster moves, are not performed. An insightful description of the DMC method applied in this work is available elsewhere [24][25][26][27][28][29]. Here we only provide a brief overview of the main features of the method and refer the interested reader to these works for details.…”

Section: Model and Simulationsmentioning

confidence: 99%

“…These limitations can be bypassed by the Dynamic Monte Carlo (DMC) method, which is able to capture the Brownian dynamics of colloids without employing stochastic or deterministic equations of motion. Based on the standard Metropolis algorithm [21], DMC can quantitatively and qualitatively reproduce BD simulation results in the limit of small displacements [22][23][24][25][26][27][28][29].…”

Section: Introductionmentioning

confidence: 99%

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Long-time relaxation dynamics in nematic and smectic liquid crystals of soft-repulsive colloidal rods

Cywiak,

Gil-Villegas,

Patti

2021

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Understanding the relaxation dynamics of colloidal suspensions is crucial to identify the elements that influence the mobility of their constituents, assess their macroscopic response across the relevant time and length scales, and thus disclose the fundamentals underpinning their exploitation in formulation engineering. In this work, we specifically assess the impact of long-ranged ordering on the relaxation dynamics of suspensions of soft-repulsive rod-like particles, which are able to selforganise into nematic and smectic liquid-crystalline phases. By performing Dynamic Monte Carlo simulations, we analyse the effect of translational and orientational order on the diffusion of the rods along the relevant directions imposed by the morphology of the background phases. To provide a clear picture of the resulting dynamics, we assess their dependence on temperature, which can dramatically determine the response time of the system relaxation and the self-diffusion coefficients of the rods. The computation of the van Hove correlation functions allows us to identify the existence of rods that diffuse significantly faster than the average and whose concentration can be accurately adjusted by a suitable choice of temperature.

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Section: Model and Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Long-time relaxation dynamics in nematic and smectic liquid crystals of soft-repulsive colloidal rods

Cywiak,

Gil-Villegas,

Patti

2021

Preprint

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“…To study the dynamics, we performed DMC simulations in the canonical ensemble. The DMC method has been discussed elsewhere [55][56][57][58][59] . Here we only present its essential features and refer the interested reader to these works for details.…”

Section: Productionmentioning

confidence: 99%

“…Regardless the DMC time step employed in Eqs. ( 2) and (3), the actual time scale of Brownian dynamics, t BD , must be recovered [55][56][57][58][59] . The rescaling to the BD timescale is crucial to ensure a consistent comparison between the dynamics of different families of particles (e.g.…”

Section: Productionmentioning

confidence: 99%

Dynamics of Colloidal Cubes and Cuboids in Cylindrical Nanopores

Patti,

Cuetos

2021

Preprint

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Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their equilibrium and dynamics, it is only by studying their response under confinement that one can ponder the use of colloids in formulation technology. In particular, confining fluids of anisotropic particles in nanopores provides the opportunity to control their phase behaviour and stabilise a spectrum of morphologies that cannot form in the bulk. By properly selecting pore geometry, particle architecture and system packing, it is possible to tune thermodynamic, structural and dynamical properties for ad hoc applications. In the present contribution, we report Grand Canonical and Dynamic Monte Carlo simulations of suspensions of colloidal cubes and cuboids constrained into cylindrical nanopores of different size. We first study their phase behaviour, calculate the chemical potential vs density equation of state and characterise the effect of the pore walls on particle anchoring and layering. In particular, at large enough concentrations, we observe the formation of concentric nematic-like coronas of oblate or prolate particles surrounding an isotropic core, whose features resemble those typically detected in the bulk. We then analyse the main characteristics of their dynamics and discover that these are dramatically determined by the ability of particles to diffuse in the longitudinal and radial direction of the nanopore.

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“…To this end, we require a simulation method that mimics Brownian dynamics. In the limit of very small displacements, Monte Carlo (MC) methods have been shown to correctly mimic Brownian motion [24][25][26][27][28]. These Dynamic Monte Carlo (DMC) methods have been mostly applied to uniaxial particles with an infinite-fold rotational axis, without any coupling between translational and rotational motion.…”

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confidence: 99%