GCMC Simulations of Gas Adsorption in Carbon Pore Structures

Konstantakou, Maria; Gotzias, Anastasios; Kainourgiakis, M.E.; Stubos, A. K.; Steriotis, Theodore

doi:10.5772/15988

Cited by 17 publications

(22 citation statements)

References 66 publications

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“…The solid-fluid parameters were obtained from the Lorentz-Berthelot combining rules taking the values  s /k B =28 K and  s = 3.4 Å for the carbon-carbon interaction parameters in graphite [31]. The same LJ parametrization was applied for the modeling of H 2 isotherms at 77 K in three reference papers: (a) [32], (b) [12] and (c) [34]. The method used in (a) and (b) papers was the grand canonical Monte Carlo (GCMC) simulation with FH quantum correction FH-GCMC while the method used in the paper (c) was the pathintegral PI-GCMC method, which is considered the most accurate treatment of the thermodynamics of quantum fluids.…”

Section: Resultsmentioning

confidence: 99%

“…1-Comparison of quantum corrected absolute NLDFT-FH isotherms calculated in the present work with literature data calculated using (quantum corrected) FH-GCMC and (path integral) PI-GCMC. Data taken from three reference papers: (a) [32], (b) [12] and (c) [34].…”

Section: Resultsmentioning

confidence: 99%

“…3a shows the excess isotherms of this model for selected effective pore widths, w. To illustrate the effect of FH quantum corrections, the isotherms calculated without these corrections are also shown in this figure. The fact that the quantum corrected model predicts lower H 2 densities than the classical model is because the quantum effects weaken the fluidfluid and solid-fluid interactions [12,38]. To compare the H 2 kernel with the previously developed CO 2 kernel [16], in Fig.…”

Section: Two-dimensional Slit Pore Model With Quantum Correctionsmentioning

confidence: 99%

“…Furthermore, the H 2 molecule has a small quadrupole moment and smaller diameter than CO 2 , and it has been that H 2 adsorption data may provide meaningful PSD results in an extended range of pore sizes when analyzed alone [10] or simultaneously with argon data [11]. The grand canonical Monte Carlo (GCMC) model isotherms of H 2 and CO 2 were also used [12] to analyze simultaneously adsorption data of H 2 and CO 2…”

Section: Introductionmentioning

confidence: 99%

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Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT models

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show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Two-dimensional Slit Pore Model With Quantum Correctionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT models

Jagiełło

Kenvin

Ania

et al. 2020

Carbon

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show abstract

“…Another carbon allotrope that has attracted attention in molecular simulation studies is the carbon nanocones [47][48][49][50][51][52][53][54]. Carbon nanocones (CNCs) are cone-shaped sheets of graphene, which moderately resemble open half fullerene structures [55].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

et al. 2019

Self Cite

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We employed molecular dynamics simulations on the water solvation of conically shaped carbon nanoparticles. We explored the hydrophobic behaviour of the nanoparticles and investigated microscopically the cavitation of water in a conical confinement with different angles. We performed additional molecular dynamics simulations in which the carbon structures do not interact with water as if they were in vacuum. We detected a waving on the surface of the cones that resembles the shape agitations of artificial water channels and biological porins. The surface waves were induced by the pentagonal carbon rings (in an otherwise hexagonal network of carbon rings) concentrated near the apex of the cones. The waves were affected by the curvature gradients on the surface. They were almost undetected for the case of an armchair nanotube. Understanding such nanoscale phenomena is the key to better designed molecular models for membrane systems and nanodevices for energy applications and separation.

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Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation

LoftiKatooli

Shahsavand

2017

J Mol Model

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Conventional molecular simulation techniques such as grand canonical Monte Carlo (GCMC) strictly rely on purely random search inside the simulation box for predicting the adsorption isotherms. This blind search is usually extremely time demanding for providing a faithful approximation of the real isotherm and in some cases may lead to non-optimal solutions. A novel approach is presented in this article which does not use any of the classical steps of the standard GCMC method, such as displacement, insertation, and removal. The new approach is based on the well-known genetic algorithm to find the optimal configuration for adsorption of any adsorbate on a structured adsorbent under prevailing pressure and temperature. The proposed approach considers the molecular simulation problem as a global optimization challenge. A detailed flow chart of our so-called genetic algorithm molecular simulation (GAMS) method is presented, which is entirely different from traditions molecular simulation approaches. Three real case studies (for adsorption of CO and H over various zeolites) are borrowed from literature to clearly illustrate the superior performances of the proposed method over the standard GCMC technique. For the present method, the average absolute values of percentage errors are around 11% (RHO-H), 5% (CHA-CO), and 16% (BEA-CO), while they were about 70%, 15%, and 40% for the standard GCMC technique, respectively.

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GCMC Simulations of Gas Adsorption in Carbon Pore Structures

Cited by 17 publications

References 66 publications

Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT models

Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT models

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation

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