Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

Jung, Jiyun; Lee, Jumin; Kim, Jun Soo

doi:10.1016/j.chemphys.2015.01.006

Cited by 11 publications

(3 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Directly simulating Ostwald ripening has been attempted only in idealised systems, presumably because of the high computational requirements. For example, Jung et al, 36 while studying droplet formation and growth in dilute Lennard-Jones (LJ) fluids using Brownian dynamics (BD) simulations, reported evidence of Ostwald ripening. Jung et al 37 also studied the growth of LJ fluid droplets dispersed in a polymer network using MD.…”

Section: Introductionmentioning

confidence: 99%

Quantification of Ostwald Ripening in Emulsions via Coarse-Grained Simulations

Khedr

Striolo

2019

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Ostwald ripening is a diffusional mass transfer process that occurs in polydisperse emulsions, often with the result of threatening the emulsion stability. In this work, we design a simulation protocol that is capable of quantifying the process of Ostwald ripening at the molecular level.To achieve experimentally relevant time scales, the Dissipative Particle Dynamics (DPD) simulation protocol is implemented. The simulation parameters are tuned to represent two benzene droplets dispersed in water. The coalescence between the two droplets is prevented via the introduction of membranes, which allow diffusion of benzene from one droplet to the other. The simulation results are quantified in terms of the changes of the droplets volume as a function of time. The results are in qualitative agreement with experiments. The agreement with the Lifshitz-Slyozov-Wagner theory becomes quantitative when the simulated solubility and diffusion coefficient of benzene in water are considered. The effect of two different surfactants was also investigated. In agreement with both experimental observations and theory, the addition of surfactants at moderate concentrations decreased the Ostwald ripening rate because of the reduction in the interfacial tension between benzene and water; as the surfactant film becomes dense, other phenomena are likely to further delay Ostwald ripening.In fact, the results suggest that the surfactant that yields higher density at the benzene-water interface delayed more effectively Ostwald ripening. The formation of micelles can also affect the ripening rate, in qualitative agreement with experiments, although our simulations are not conclusive on such effects. Our simulations show that the coarse-grained DPD formalism is able to capture the molecular phenomena related to Ostwald ripening, and reveal molecularlevel features that could help to understand experimental observations. The results could be useful for predicting, and eventually controlling the long-term stability of emulsions.

show abstract

Section: Introductionmentioning

confidence: 99%

Quantification of Ostwald Ripening in Emulsions via Coarse-Grained Simulations

Khedr

Striolo

2019

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

“…Compared to the T = 0.66 snapshot, where we see that the atoms are too kinetically unstable to form these larger stable cluster structures, this results in more outlier forces felt between atoms due to the fact that the system is intrinsically more disordered. It is useful to note that this bifurcation point is located on the vapour-liquid coexistence boundary, the mechanisms of which have been studied on dilute Lennard-Jones fluids; 30 here we see that this results in a bifurcation on standardised moments of the force distribution.…”

Section: B MD Simulations With N Interacting Atomsmentioning

confidence: 62%

On standardised moments of force distribution in simple liquids

Utterson

Erban

2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Compared to the T = 0.66 snapshot, where we see that the atoms are too kinetically unstable to form these larger stable cluster structures, this results in more outlier forces felt between atoms due to the fact that the system is intrinsically more disordered. It is useful to note that this bifurcation point is located on the vapour-liquid coexistence boundary, the mechanisms of which have been studied on dilute Lennard-Jones fluids 31 ; here we see that this results in a bifurcation on standardised moments of the force distribution.…”

Section: Leptokurticmentioning

confidence: 63%

On standardised moments of force distribution in simple liquids

Utterson,

Erban

2021

Preprint

View full text Add to dashboard Cite

The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density (n) and temperature (T ). Utilising structural information from molecular dynamics simulations of the Lennard-Jones fluid, explicit analytical expressions for the dependence of standardised force moments on n and T are derived. Leading order behaviour of standardised moments of the force distribution are obtained in the limiting cases of small density (n → 0) and low temperature (T → 0), while the variations in the standardised moments are probed for general n and T using molecular dynamics simulations. Clustering effects are seen in molecular dynamics simulations and their effect on these standardised moments is discussed.

show abstract

Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

Cited by 11 publications

References 44 publications

Quantification of Ostwald Ripening in Emulsions via Coarse-Grained Simulations

Quantification of Ostwald Ripening in Emulsions via Coarse-Grained Simulations

On standardised moments of force distribution in simple liquids

On standardised moments of force distribution in simple liquids

Contact Info

Product

Resources

About