Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

Shah, Mansi S.; Siepmann, J. Ilja; Tsapatsis, Michael

doi:10.1002/aic.15816

Cited by 34 publications

(29 citation statements)

References 54 publications

(78 reference statements)

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“…[153,154] The force field describes linear, monobranched and di-branched alkanes, [153,154] benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, and pyrazole, [298] primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine, [299] ethers, glycols, ketones, and aldehydes, [158] thiols, sulfides, disulfides, and thiophene, [159] as well as some smaller molecule like CO 2 and N 2 [157] and ethane and ethylene. [300] Despite the fact that the model lumps CH 3 , CH 2 , and CH into single interaction centers, it very accurately reproduces the experimental phase diagram and critical points. This united atom approach allows for much longer simulation times and larger systems because each of the CH xgroups is charge-neutral and charge-charge interaction can be omitted.…”

Section: Vapor-liquid Equilibrium Datamentioning

confidence: 93%

“…A computational very efficient model is the Transferable potentials for Phase Equilibria TraPPE force field by Martin and Siepmann . The force field describes linear, mono‐branched and di‐branched alkanes, benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, and pyrazole, primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine, ethers, glycols, ketones, and aldehydes, thiols, sulfides, disulfides, and thiophene, as well as some smaller molecule like CO 2 and N 2 and ethane and ethylene . Despite the fact that the model lumps CH 3 , CH 2 , and CH into single interaction centers, it very accurately reproduces the experimental phase diagram and critical points.…”

Section: Parameterizationmentioning

confidence: 99%

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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs). The molecular confinement these materials offer has been exploited in adsorption and catalysis for almost 50 years. Molecular simulations have provided understanding of the underlying shape selectivity, and adsorption and diffusion effects. Much of the reliability of the modeling predictions depends on the accuracy and transferability of the force field. However, flexibility and the chemical and structural diversity of MOFs add significant challenges for engineering force fields that are able to reproduce experimentally observed structural and dynamic properties. Recent developments in design, parameterization, and implementation of force fields for MOFs and zeolites are reviewed.contain silicon and oxygen. They are readily available, very stable, and relatively cheap. The material should have the right combination of high adsorption selectivity, combined with adequate capacity for use in fixed-bed devices. Recently, new classes of nanoporous materials have been designed that have stability, high void volumes, and well defined tailorable cavities of uniform size. Example are metal-organic frameworks (MOFs), [1][2][3][4][5][6][7] covalent organic frameworks (COFs), [8,9] and zeolitic imidazolate frameworks (ZIFs). [10] These novel materials posses almost unlimited structural variety because of the many combinations of building blocks that can be imagined. The building blocks self-assembly during synthesis into crystalline materials that, after evacuation of the structure, can find applications in adsorption separations, air purification, gas storage, chemical sensing, and catalysis. [4,11] The judicious selection of building blocks allows the pore volume and functionality to be tailored in a rational manner. Because of the designprinciple underlying the synthesis, it is important to understand structure-properties relations, such as the mechanisms of gas separation as a function of shape and size of the pore system, in order to create "blueprints to MOF-design." Computer simulation is cost-effective, fast, and allows for rapid identification of important structural parameters affecting adsorption.Most of the published works on molecular simulation studying zeolites have used the Kiselev model. [12] In this model, zeolite atoms are fixed and interactions of guest atoms with silicon atoms is accounted for by an effective interaction only with the surrounding oxygen atoms. Interactions between sorbate molecules and the host are modeled by placing Lennard-Jones sites and partial charges on all framework atoms and sorbate molecules. The Kiselev model is attractive because of its simplicity and computational efficiency. This model has shown significant success, both in using the molecular dynamics method to compute, for example, the diffu...

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Section: Vapor-liquid Equilibrium Datamentioning

confidence: 93%

Section: Parameterizationmentioning

confidence: 99%

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Dubbeldam

Walton

Vlugt

et al. 2019

Advcd Theory and Sims

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“…GOMC (version 2.40) is used to perform the GEMC simulation at 236 K, with simulation parameters consistent with the TraPPE implementation [94,95]: Lorentz-Berthelot combining rules, fixed bonds, 1.4 nm Lennard-Jones cutoffs, analytical tail corrections, and Ewald summations for electrostatic interactions. The resultant analysis validates the vapor pressure, vapor density, and liquid density at 236 K against published reference data ( Figure 4) [94,95]. A link to this GitHub repository can be found in the supporting information.…”

Section: Ethane Vle Using Trappementioning

confidence: 99%

Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)

et al. 2020

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Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, requiring time and/or ensemble-averaged data to be collected over long simulation trajectories for property evaluation. Performing a molecular simulation of a soft matter system involves multiple steps, which have traditionally been performed by researchers in a "bespoke" fashion, resulting in many published soft matter simulations not being reproducible based on the information provided in the publications. To address the issue of reproducibility and to provide tools for computational screening, we have been developing the open-source Molecular Simulation and Design Framework (MoSDeF) software suite.In this paper, we propose a set of principles to create Transparent, Reproducible, Usable by others, and Extensible (TRUE) molecular simulations. MoSDeF facilitates the publication and dissemination of TRUE simulations by automating many of the critical steps in molecular simulation, thus enhancing their reproducibility. We provide several examples of TRUE molecular simulations: All of the steps involved in creating, running and extracting properties from the simulations are distributed on open-source platforms (within MoSDeF and on GitHub), thus meeting the definition of TRUE simulations.

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“…The Barnett Shale is known as an organic-rich, type II marine shale and has been proven to have an enormous gas storage capacity and good potential for long-term production [30]. The TraPPE force field [38] is adopted for alkanes and the United-Atom models are employed.…”

Section: Force Fieldmentioning

confidence: 99%

Insights into recovery of multi-component shale gas by CO2 injection: A molecular perspective

Juan

Jin

Luo

2020

Fuel

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Understanding the mechanism behind shale gas recovery is of great importance for achieving optimum shale gas productivity. In this work, we use Grand Canonical Monte Carlo (GCMC) simulations to investigate the adsorption and recovery mechanisms of ternary hydrocarbon mixtures comprising methane, ethane and propane in kerogen nanopores. For the adsorption of hydrocarbon mixtures in kerogen slit pores, density distributions of each component are analyzed and the results indicate that densities of methane and ethane in the first adsorption layer increase as pressure increases, while an opposite trend is observed for propane. A stronger confinement effect is observed on the heavier hydrocarbon components, increasing the difficulty of recovery. For the recovery of the multicomponent shale gas, we propose a reference recovery route with pressure drawdown and CO2 injection combined and the recovery efficiency is compared to the condition with only pressure drawdown applied. Significant enhancement in recovery ratio for all three components is observed with the CO2 injection and a better performance is shown on heavier components and smaller pores. An increase of 60% and 40% in propane recovery ratio is achieved in the 2-nm and 4-nm kerogen slit pores, respectively. Recovery mechanisms of pressure drawdown and CO2 injection are investigated in detail. The pressure drawdown method recovers methane from the first adsorption layer and middle of slit pore simultaneously, while extracting ethane and propane mainly from the middle of slit pore; the recovery due to CO2 injection mainly takes place in the adsorption layers. Pressure drawdown tends to extract the lighter components and CO2 injection is efficient in the recovery of heavier hydrocarbons. As pore width increases, the recovery ratio of pressure drawdown increases, while that of CO2 injection decreases. Besides, the CO2 sequestration ratio is higher in smaller kerogen slit pores.

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Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

Cited by 34 publications

References 54 publications

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)

Insights into recovery of multi-component shale gas by CO2 injection: A molecular perspective

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