Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores

Singh, Sudhir Kumar; Khan, Sandip; Jana, Subimal; Singh, Jayant K.

doi:10.1080/08927022.2010.514778

Cited by 9 publications

(3 citation statements)

References 32 publications

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“…In the current investigation, we have not used Binder's fourthorder cumulant approach [50] or much better mixed-field finite-size scaling approach to evaluate the pore critical temperature, but a recent study using finite-size scaling approach [51] for the estimation of critical point of LJ fluid in hard slit -pore confinement shows similar behaviour as reported in some other recent work [27,48,49] using the current technique. The critical temperature,T c , estimated from Equation (3) is used to calculate the critical density, r c r c , from the least square fit of the following equation [52]:…”

Section: Potential Models and Simulation Methodologymentioning

confidence: 99%

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Singh

2015

Molecular Simulation

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We report the effect of surface-screening parameter of Yukawa potential model on vapour-liquid phase coexistence and critical-point properties of slit -pore-confined Yukawa fluid, using grand canonical transition-matrix Monte Carlo along with the histogram reweighting method. The effect of surface-screening parameter on the vapour -phase coexistence density is insignificant for the studied system. On the other hand, significant effect of surface-screening parameter is observed on liquid phase coexistence density. With increasing surface-screening parameter, liquid phase coexistence density decreases. Critical-point properties have shown monotonic decreasing trends with increase in surface-screening parameter. Moreover, the effect of change of surface-screening parameter is least on critical temperature changes as compared to critical density and critical pressure changes for the studied Yukawa system in this work.

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Section: Potential Models and Simulation Methodologymentioning

confidence: 99%

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Singh

2015

Molecular Simulation

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“…4 It is well known that, in presence of surfaces, the competition between fluid-wall and fluid-fluid interactions can lead to interesting phenomena. [5][6][7] Examples include, capillary condensation, [8][9][10] shift in vapor-liquid critical temperature, [11][12][13][14][15] anomalous variation in vapor-liquid critical density, prewetting, 16 layering, and wetting transition. 17 On the other hand, the freezing temperature can get suppressed or enhanced under confinement, 7,[18][19][20][21][22] as seen in numerous experiments.…”

Section: Introductionmentioning

confidence: 99%

Melting transition of Lennard-Jones fluid in cylindrical pores

Das¹,

Singh²

2014

The Journal of Chemical Physics

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Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, Tm, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores. However, Tm for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in Tm decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.

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“…Theoretical studies of fluids in contact with brushes on patterned surfaces have been mainly based on different simulation methods. They include Monte Carlo [31][32][33][34][35] and molecular dynamics [36,37], as well as dissipative particle dynamics (DPD) simulations [17,[38][39][40][41][42][43]. The studies performed so far indicated that heterogeneity of tethered layers has a great impact on the structure of the confined fluid and on thermodynamic and dynamic properties of the systems.…”

Section: Introductionmentioning

confidence: 99%

Dissipative particle dynamics study of solvent mediated transitions in pores decorated with tethered polymer brushes in the form of stripes

Ilnytskyi¹,

Sokołowski²,

Patsahan³

2013

Condens. Matter Phys.

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We study self-assembly of a binary mixture of components A and B confined in a slit-like pore with the walls modified by the stripes of tethered brushes made of beads of a sort A. The emphasis is on solvent mediated transitions between morphologies when the composition of the mixture varies. For certain limiting cases of the pore geometry we found that an effective reduction of the dimensionality may lead to a quasi one-and two-dimensional demixing. The change of the environment for the chains upon changing the composition of the mixture from polymer melt to a good solvent conditions provides explanation for the mechanism of development of several solvent mediated morphologies and, in some cases, for switching between them. We found solvent mediated lamellar, meander and in-lined cylinder phases. Quantitative analysis of morphology structure is performed considering brush overlap integrals and gyration tensor components.

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Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores

Cited by 9 publications

References 32 publications

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid

Melting transition of Lennard-Jones fluid in cylindrical pores

Dissipative particle dynamics study of solvent mediated transitions in pores decorated with tethered polymer brushes in the form of stripes

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