Phase transitions in a cylindrical pore

Peterson, Brian K.; Gubbins, Keith E.

doi:10.1080/00268978700102151

Cited by 275 publications

(158 citation statements)

References 26 publications

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“…The disappearance of the vapour-liquid coexistence has been observed in density functional calculations 35 and computer simulations. 15,16 The results are shown in Fig. 14. The results for the bulk are taken from Ref.…”

Section: Pore Condensationmentioning

confidence: 82%

“…Theoretical work and computer simulations of Lennard-Jones fluids and hard spheres show that the oscillatory solvation force originates from the ordering of the molecules in layers when the fluid is confined by the surfaces. [6][7][8][9][10][11][12][13][14][15][16][17][18][19] For finite ranged wall-fluid and fluid-fluid potentials, the solvation force shows an oscillatory behavior at high liquid densities and a pure exponential decay at low liquid densities, provided the liquid is sufficiently far from the critical point and no phase transition will occur.…”

Section: Introductionmentioning

confidence: 99%

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Confined thin films of linear and branched alkanes

Dijkstra

1997

The Journal of Chemical Physics

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We report computer simulations in the Grand canonical ensemble of a system of several alkanes between two solid surfaces. We computed the solvation force exerted by the fluid on the plates. The solvation force for linear decane oscillates with distance with a periodicity close to the width of the molecules. The branched alkanes ͑2-methylundecane and 2-methylheptane͒ show a similar oscillatory behavior, however the oscillations are decreased and are shifted to the attractive regime. In addition, we computed the liquid-vapour equilibria by using Gibbs ensemble Monte-Carlo simulations of n-pentane confined in a slit of 9, 13, 17 Å. The critical temperature of the liquid-vapour coexistence shifts to lower temperatures upon confining. At a plate separation of 5 Å, no liquid-vapour equilibrium is found.

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Section: Pore Condensationmentioning

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Confined thin films of linear and branched alkanes

Dijkstra

1997

The Journal of Chemical Physics

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“…Previously, Peterson and Gubbins integrated over the average number of particles in a series of GCMC simulations, but the resultant isotherms were not related to Helmholtz free energy changes. 47 We refer to the method presented here as grand canonical integration (GCI), owing to its similarity to thermodynamic integration. 48 …”

Section: Grand Canonical Integrationmentioning

confidence: 99%

Water Sites, Networks, And Free Energies with Grand Canonical Monte Carlo

2015

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Water molecules play integral roles in the formation of many protein-ligand complexes, and recent computational efforts have been focused on predicting the thermodynamic properties of individual waters and how they may be exploited in rational drug design. However, when water molecules form highly coupled hydrogen bonding networks, there is, as yet, no method that can rigorously calculate the free energy to bind the entire network, or assess the degree of cooperativity between waters. In this work, we report theoretical and methodological developments to the grand canonical Monte Carlo simulation technique. Central to our results is a rigorous equation that can be used to calculate efficiently the binding free energies of water networks of arbitrary size and complexity. Using a single set of simulations, our methods can locate waters, estimate their binding affinities, capture the cooperativity of the water network, and evaluate the hydration free energy of entire protein binding sites. Our techniques have been applied to multiple test systems and compare favourably to thermodynamic integra- *

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“…This behavior can be related to a first-order phase transition from a gaslike low-density state to a liquidlike high-density phase. We have performed thermodynamics integration following Peterson and Gubbins's method 27 to make an estimation of the critical temperature. From these calculations it is difficult to estimate the critical point because of the large fluctuations near the critical temperature.…”

Section: Methanementioning

confidence: 99%

Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO₄−5

1998

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Adsorption isotherms of alkanes ranging from methane through pentane in the microporous aluminophosphate AlPO 4 -5 are calculated using grand canonical monte carlo simulations. These simulations predict a surprisingly complex behavior. For methane and ethane we find at low temperatures a low-density-high-density transition that resembles capillary condensation. At intermediate temperatures a high-density structural transition is observed in which the adsorption increases stepwise from four to six molecules per unit cell for methane and two to four molecules per unit cell for ethane. At room temperature a small inflection point in the isotherms signals this transition. For propane, we find a similar high-density transition, but for butane and pentane this transition is not present.

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Phase transitions in a cylindrical pore

Cited by 275 publications

References 26 publications

Confined thin films of linear and branched alkanes

Confined thin films of linear and branched alkanes

Water Sites, Networks, And Free Energies with Grand Canonical Monte Carlo

Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO₄−5

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Phase transitions in a cylindrical pore

Cited by 275 publications

References 26 publications

Confined thin films of linear and branched alkanes

Confined thin films of linear and branched alkanes

Water Sites, Networks, And Free Energies with Grand Canonical Monte Carlo

Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4−5

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Product

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Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO₄−5