On the inner workings of Monte Carlo codes

Dubbeldam, David; Torres‐Knoop, Ariana; Walton, Krista S.

doi:10.1080/08927022.2013.819102

Cited by 345 publications

(401 citation statements)

References 264 publications

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“…In the next sections, we want to validate this model with Monte Carlo simulations. 43 To do so, we need to assess the adsorption enthalpies, DH CO 2 and DH H 2 O , and the CO 2 / H 2 O selectivity. The adsorption enthalpies can be determined with single-component NVT simulations whereas the CO 2 /H 2 O selectivity requires grand canonical Monte Carlo (GCMC) simulations of binary mixtures.…”

Section: Methodsologymentioning

confidence: 99%

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Joos

Lejaeghere

Huck

et al. 2015

Energy Environ. Sci.

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Carbon capture & sequestration (CCS) could reduce CO 2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be selective for the CO 2 /N 2 separation, is drastically reduced due to the competitive adsorption with H 2 O. Taking advantage of the power plant's waste heat to perform CCS while at the same time surmounting the negative effect of H 2 O is therefore an attractive idea. We propose an upside-down approach for CCS in nanoporous materials, high-temperature adsorption & low-temperature desorption (HALD), that exploits the temperature-dependent competitive adsorption of CO 2 and H 2 O. First, we provide a theoretical background for this entropy-driven behavior and demonstrate under what conditions competitive adsorption can be in favor of CO 2 at high temperature and in favor of H 2 O at low temperature. Then, molecular simulations in all-silica MFI provide a proof of concept. The International Zeolite Association database is subsequently screened for potential candidates and finally, the most promising materials are selected using a post-Pareto search algorithm. The proposed post-Pareto approach is able to select the material that shows an optimal combination of multiple criteria, such as CO 2 /H 2 O selectivity, CO 2 /N 2 selectivity, CO 2 uptake and H 2 O uptake. As a conclusion, this work provides new perspectives to reduce the energy requirement for CCS and to overcome the competitive adsorption of H 2 O. Broader contextUtilizing the residual heat of a power plant's flue gas to capture the CO 2 from this CO 2 /N 2 /H 2 O mixture could drastically reduce the energy requirement of carbon capture and sequestration (CCS). The novel approach to CCS presented here, high-temperature adsorption & low-temperature desorption (HALD) of CO 2 in zeolites, exploits the temperature-dependent competitive adsorption of CO 2 and H 2 O. A theoretical model demonstrates that differences in the adsorption enthalpy and entropy for CO 2 and H 2 O can favor CO 2 adsorption at high temperature and H 2 O uptake at low temperature. Using Grand Canonical Monte Carlo simulations, we perform a screening of the existing zeolite topologies to assess their adsorption properties. Afterwards, a post-Pareto analysis identifies the most promising materials. The proposed HALD behavior can be used in a temperature-swing process, which would not require the input of energy for regeneration, but instead would recover the CO 2 by saturating the material with water. In addition, the deeper understanding of the entropy-driven competitive adsorption of CO 2 and H 2 O opens new perspectives to overcome the detrimental effect of water.

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Section: Methodsologymentioning

confidence: 99%

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Joos

Lejaeghere

Huck

et al. 2015

Energy Environ. Sci.

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“…80 This technique was used to demonstrate the applicability of BET analysis for determining surface areas in framework materials. 81 Alternatively, electronic structure simulations can be used to investigate local guest-host interactions.…”

Section: Gas Adsorptionmentioning

confidence: 99%

Application of computational methods to the design and characterisation of porous molecular materials

et al. 2017

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Composed from discete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

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“…All simulations are performed using the RASPA software package [56,57]. The chemical potentials are computed directly in the CFCGE MC simulations (Equation (9)).…”

Section: Simulation Detailsmentioning

confidence: 99%

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Rahbari

Poursaeidesfahani

Torres‐Knoop

et al. 2017

Molecular Simulation

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On the inner workings of Monte Carlo codes

Cited by 345 publications

References 264 publications

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Application of computational methods to the design and characterisation of porous molecular materials

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

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