Phase transitions in nanoconfined fluids: The evidence from simulation and theory

Cummings, Peter T.; Docherty, Hugh; Iacovella, Christopher R.; Singh, Jayant K.

doi:10.1002/aic.12226

Cited by 78 publications

(75 citation statements)

References 44 publications

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“…Each pore separation is an independent simulation employing stationary walls and thus we do not need to consider the effects of pore compression rate 3,49 . In figure 4a we plot the number density, ρ , of the confined region as a function of separation for systems at T = 1.0; simulations are generated by slowly cooling from a high temperature disordered state.…”

Section: B Non-ideal Configurationsmentioning

confidence: 99%

“…This recent work demonstrated the formation of ordered structures at fewer than six layers of fluid, in close agreement with prior work using simplified models 31 . The surprising conclusion of these atomistically detailed simulations 3,30 is that the order-disorder transition in non-polar linear and cyclic alkanes nanoconfined between mica sheets is driven by electrostatic interactions between the confined fluid and the mica surfaces. Similar atomistically detailed simulations of water, a polar solvent, nanoconfined between mica surfaces further emphasize this, showing that water does not undergo an orderdisorder phase transition until a separation of 1-2 water layers 32,33 in agreement with experimental results 34,35 .…”

Section: Introductionmentioning

confidence: 99%

“…Most simulation studies, including aforementioned work, have made use of simplified models, which may neglect important characteristics of the experimental systems. The rigor of these studies has grown with increasing computational power, such as the recent simulations by Cummings and co-workers 3,30 where fully atomistic models of both the mica surfaces and confined molecules were used. This recent work demonstrated the formation of ordered structures at fewer than six layers of fluid, in close agreement with prior work using simplified models 31 .…”

Section: Introductionmentioning

confidence: 99%

“…Nanoconfined fluids are important in a wide range of applications, including adsorption in industrial processes and the lubrication of computer hard drives and artificial joints [1][2][3] . Since the early 1990s, there has been a debate over whether an organic fluid transitions from a disordered, liquid state to an ordered solid phase as the separation between the two confining surfaces, composed of molecularly smooth mica, drops below a critical value, typically six or seven molecular diameters.…”

Section: Introductionmentioning

confidence: 99%

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Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

et al. 2012

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The debate on whether an organic fluid nanoconfined by mica sheets will undergo a fluid-tosolid transition as the fluid film thickness is reduced below a critical value has lasted over two decades. Extensive experimental and simulation investigations have thus far left this question only partially addressed. In this work we adapt and apply absolute free energy calculations to analyze the phase behavior of a simple model for nanoconfined fluids, consisting of spherical Lennard-Jones (LJ) molecules confined between LJ solid walls, which we use in combination with grand canonical molecular dynamics simulations. Absolute Helmholtz free energy calculations of the simulated nanoconfined systems directly support the existence of order-disorder phase transition as a function of decreasing wall separation, providing results in close agreement with previous experiments and detailed atomistic simulations.

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Section: B Non-ideal Configurationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

et al. 2012

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“…Nowadays, such phenomena become ever more important in scientific and technological fields, the more, the smaller the relevant scales at play. Nanofluidics [ 13 , 14 ], microseparation [ 15 , 16 ], super liquidrepellency and superwettability [17,18], confined liquids [19,20] and nanotribology [21,22] are only some related issues of significance in current nanomaterials science. However, despite its importance, the behavior of interfacial liquids is still far from being well understood, especially in confined environments.…”

Section: Introductionmentioning

confidence: 99%

Colloidal crystals and water: Perspectives on liquid–solid nanoscale phenomena in wet particulate media

Gallego-Gómez

Morales‐Flórez

Morales

et al. 2016

Advances in Colloid and Interface Science

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Solid colloidal ensembles inherently contain water adsorbed from the ambient moisture. This water, confined in the porous network formed by the building submicron spheres, greatly affects the ensemble properties. Inversely, one can benefit from such influence on collective features to explore the water behavior in such nanoconfinements. Recently, novel approaches have been developed to investigate in-depth where and how water is placed in the nanometric pores of self-assembled colloidal crystals. Here we summarize these advances, along with new ones, that are linked to general interfacial water phenomena like adsorption, capillary forces and flow. Waterdependent structural properties of the colloidal crystal give clues to the interplay between nanoconfined water and solid fine particles that determines the behavior of ensembles. We elaborate on how the knowledge gained on water in colloidal crystals provides new opportunities for multidisciplinary study of interfacial and nanoconfined liquids and their essential role in the physics of utmost important systems such as particulate media.

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Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface‐induced microstructure of fluid molecules

et al. 2022

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Molecular dynamics simulations are performed to investigate the solid surface‐induced microstructure and friction coefficient of glycerol aqueous solutions with different water contents confined in graphene and FeO nanoslits. Results show that the friction coefficient of glycerol aqueous solutions confined in both nanoslits presents similar nonlinear variation tendencies with increasing water content, but their lowest value and the corresponding water contents differ. Distinctive microstructures of the near‐surface liquid layer induced by surfaces with different hydrophilicity are responsible for their difference in lubrication. The sliding primarily occurs at the solid–liquid interface for the hydrophobic graphene nanoslit owing to almost the same velocity difference in fluid molecules. By contrast, the sliding mainly occurs at the liquid–liquid interface for the hydrophilic FeO nanoslit because of the large velocity difference in fluid molecules. The weaker the interaction force at the sliding position, the lower the friction coefficient.

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Phase transitions in nanoconfined fluids: The evidence from simulation and theory

Cited by 78 publications

References 44 publications

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations

Colloidal crystals and water: Perspectives on liquid–solid nanoscale phenomena in wet particulate media

Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface‐induced microstructure of fluid molecules

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