Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation

We report an investigation of water adsorption in the hydrophobic metal-organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns out to be a continuous transition, though the experimental isotherm is quite steep. Moreover, we study the influence of functionalisation of the MOF organic linkers on the hydrophobicity of the material and the nature of the adsorption transition, and explain it in terms of the liquid-vapour phase diagram of water in this family of materials.

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“…26 Pre-insertion, 27 orientation 28,29 and displacement 30 bias moves were used to accelerate the convergence of the GCMC simulations.…”

Section: Grand Canonical Monte Carlo Simulationsmentioning

confidence: 99%

Water adsorption in hydrophobic MOF channels

Paranthaman

Coudert

Fuchs

2010

Phys. Chem. Chem. Phys.

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“…Here we attempt to increase the probability of accepting the move by biasing the insertion of the first bead. More details on this algorithm can be found in [4].…”

Section: Phase Equilibriamentioning

confidence: 99%

“…We follow the procedure given by Smit et al [6]. In addition we apply an additional bias for the insertion of the first bead of the chain [4]. In the original scheme, the first bead of the chain is placed in a position chosen at random.…”

Section: Phase Equilibriamentioning

confidence: 99%

“…More details on the MD procedure can be found in [3]. Figure 1 shows the computed pressure-composition coexistence curve for the methane-n-pentane mixture [4]. The simulations were carried out for both the AUA model and the UA model of Smit et al [6] at a temperature of 104.4°C.…”

Section: Molecular Simulations As a Tool For Predicting Phase Equilibmentioning

confidence: 99%

“…This n-alkane model is the least density and temperature dependent of the currently used flexible UA models. More details on the potential functions used in these simulations can be found elsewhere [2][3][4]. …”

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confidence: 99%

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Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

Fuchs

Boutin

Rousseau

1998

Rev. Inst. Fr. Pét.

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Dans cet article, nous passons bri•vement en revue les mŽthodes de simulation molŽculaire applicables ˆ la prŽdiction des propriŽtŽs thermophysiques des fluides et des mŽlanges. Nous montrons, d'une part, comment la mŽthode de Monte-Carlo dans l'ensemble de Gibbs permet de prŽdire le comportement de phase de fluides rŽels dans des conditions telles que l'acquisition de donnŽes expŽrimen-tales serait difficile, voire impossible. D'autre part, nous dŽcrivons les mŽthodes de dynamique molŽculaire utilisŽes pour prŽdire les propriŽtŽs de transport de fluides molŽculaires. Enfin, nous discutons le potentiel de ces mŽthodes pour les applications futures. MOLECULAR SIMULATIONS AS A TOOL FOR PREDICTING PHASE EQUILIBRIA AND TRANSPORT PROPERTIES OF FLUIDSWe briefly review the molecular simulation methods which can be used to predict thermophysical properties of fluids and fluid mixtures. It is shown in this paper, on the one hand, how the Gibbs Ensemble Monte Carlo Method allows phase behavior predictions for real fluids under conditions for which experimental data are difficult or impossible to obtain. On the other hand, the molecular dynamics methods used for predicting transport properties of molecular fluids are described. Finally we discuss possible future applications of these methods. SIMULACIONES MOLECULARES UTILIZADAS COMO HERRAMIENTAS PARA LA PREDICCIîN DES LOS EQUILIBRIOS DE FASES Y LAS PROPIEDADES DE TRANSPORTE DE LOS FLUIDOSSe examinan breve y sucesivamente, los mŽtodos de simulaci-n molecular aplicables a la predicci-n del las propiedades termof'sicas de los fluidos y de las mezclas. En este art'culo se exponen, en primer lugar, c-mo el mŽtodo de Monte Carlo en el conjunto de Gibbs permite predecir el comportamiento de fase de fluidos reales en tales condiciones que la adquisici-n de datos experimentales ser'a dif'cil, por no decir imposible. En segundo lugar, se describen los mŽtodos de din ‡mica molecular utilizados utilizados para predecir las propiedades de transporte de fluidos moleculares, Finalmente, se pone en discusi-n el potencial de estos mŽtodos para las aplicaciones futuras. Copyright © 1998, Institut français du pétrole INTRODUCTIONMolecular simulation and molecular modeling techniques are profitably employed nowadays in several industrial sectors. The use of molecular simulation includes, for instance, the design of new molecules or phases through the prediction of their physical or chemical properties. Knowledge of phase equilibria and transport properties of multicomponent gases and oils is of great economic importance in reservoir modeling, as well as in the planning of transport and in the design of industrial plants. Although the physical properties have, in general, been well studied, certain areas remain extremely difficult to access by experimentation. These include systems under high pressure and temperature as well as molecules for which pure samples may not be readily available. However, there is a great deal of interest in studying these systems precisely because of the existence o...

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Adsorption of CO₂, CH₄, and N₂ on Zeolitic Imidazolate Frameworks: Experiments and Simulations

Pérez-Pellitero

Amrouche

Siperstein

et al. 2010

Chemistry A European J

374

356

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Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF-8 and ZIF-76. The transferability of the force field was tested by comparing molecular simulation results of gas adsorption with experimental data available in the literature for other ZIF materials (ZIF-69). Owing to the good agreement observed between simulation and experimental data, the simulation results can be used to identify preferential adsorption sites, which are located close to the organic linkers. Topological mapping of the potential-energy surfaces makes it possible to relate the preferential adsorption sites, Henry constant, and isosteric heats of adsorption at zero coverage to the nature of the host-guest interactions and the chemical nature of the organic linker. The role played by the topology of the solid and the organic linkers, instead of the metal sites, upon gas adsorption on zeolite-like metal-organic frameworks is discussed.

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Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation

Cited by 87 publications

References 18 publications

Water adsorption in hydrophobic MOF channels

Water adsorption in hydrophobic MOF channels

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

Adsorption of CO₂, CH₄, and N₂ on Zeolitic Imidazolate Frameworks: Experiments and Simulations

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Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation

Cited by 87 publications

References 18 publications

Water adsorption in hydrophobic MOF channels

Water adsorption in hydrophobic MOF channels

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations

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Adsorption of CO₂, CH₄, and N₂ on Zeolitic Imidazolate Frameworks: Experiments and Simulations