Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study

Faginas-Lago, Noelia; Apriliyanto, Yusuf Bramastya; Lombardi, Andrea

doi:10.1007/978-3-030-58820-5_36

Cited by 5 publications

(3 citation statements)

References 47 publications

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“…In particular, ILJ systematically corrects the excessive long range attraction and short range repulsion of LJ potential, where the long and short-range deviations can impact adsorption dynamics. These advantages of using ILJ over conventional LJ potential have been reported in literatures [33][34][35][36][37][38][39][40][41][42][43][44][45].…”

Section: Co 2 -Swcnt and Co 2 -Co 2 Interactionsmentioning

confidence: 98%

Confinement of $$\hbox {CO}_{2}$$ inside carbon nanotubes

2021

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We propose a preliminary study based on molecular dynamics calculations to investigate the adsorption of pure $$\hbox {CO}_{2}$$ CO 2 on flexible single-walled carbon nanotubes (SWCNTs) of different sizes. The adsorption capacities of SWCNTs were simulated and the effect of chirality and diameter of SWCNTs was assessed, to check them as sizable carbon structured materials suitable for $$\hbox {CO}_{2}$$ CO 2 confinement and storage. The potential energy surfaces, describing the intermolecular interactions involving $$\hbox {CO}_{2}$$ CO 2 -SWCNT and $$\hbox {CO}_{2}$$ CO 2 -$$\hbox {CO}_2$$ CO 2 pairs, have been described specifically by adopting the improved lennard jones model potential. The intramolecular interactions within the SWCNT were considered explicitly since they are responsible for out-of-plane movements of carbon atoms and the flexibility of nanotubes. These well-formulated potentials are well capable of defining $$\hbox {CO}_{2}$$ CO 2 confinement through physisorption and guarantee a quantitative description and realistic results for the dynamics of the interactions. The flexible SWCNTs can adsorb up to 35 wt% at 273 K, a property that makes them potentially versatile materials competitive with other carbon-derived adsorbents to cope with $$\hbox {CO}_{2}$$ CO 2 gas emission. Graphic abstract

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Section: Co 2 -Swcnt and Co 2 -Co 2 Interactionsmentioning

confidence: 98%

Confinement of $$\hbox {CO}_{2}$$ inside carbon nanotubes

2021

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“…They also portray how well the ILJ transfers across different molecular systems by estimating the potential parameters necessary for MD simulations of O 2 . In addition to these studies, the ILJ potential has been widely used for other separation studies, including the separation of He isotopes using quantum sieving by GYs where tunneling and zero‐point effects are incorporated, 97–99 separation of CO 2 from a mixture of CO 2 /N 2 /H 2 O using bilayer γ‐GY‐3, 100 separation of CH 4 /N 2 mixture using flexible graphene 101 and He separation from He/CH 4 mixture using graphdiyne (GDY) membrane 97 . A study by Bartolomei et al .…”

Section: Empirical Formulations For the Intermolecular Interactions O...mentioning

confidence: 99%

A journey toward the heaven of chemical fidelity of intermolecular force fields

James

John

Melekamburath

et al. 2022

WIREs Comput Mol Sci

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Alongside the evolution of density functional theory into a new era led by the dispersion-corrected hybrid density functional theory approaches, formulation of a new generation of intermolecular potentials has also taken the center stage. An ideal potential formulation should desirably possess simplicity of functional forms, physically meaningful parameters, separability of various terms into atomic-level contributions, computational tractability, ability to capture non-additivity of interactions, transferability across different chemical species, and crucially, chemical fidelity in terms of reproducing the benchmark data. The Lennard-Jones potential, one of the popular intermolecular pair potentials for performing large-scale simulations fails to capture the intricate features of molecular interactions. Woven around the central theme of anisotropy in the nature of intermolecular interactions, herein, we describe various landmark contributions in the quest for chemical fidelity of empirical potential formulations that include (i) incorporation of the anisotropic nature of exchange-repulsion and dispersion contributions, (ii) multipolar description of the dispersion terms, (iii) damping functions to provide an accurate description of the asymptotes, and (iv) transferability of intermolecular interaction terms. We illustrate the nuances of intermolecular force field development in the context of modeling the non-covalent interactions governing the (i) binding of atoms and molecules with carbon nanostructures, (ii) molecular aggregates of polycyclic aromatic hydrocarbons, and (iii) interlayer interactions in layered nanostructures. We exemplify the hierarchy of empirical potentials by depicting them on the various rungs of the Jacob's ladder equivalent of density functional theory for the intermolecular force fields. Finally, we discuss some possible futuristic directions in intermolecular force field development.

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“…It is now feasible and possible to obtain results close to chemical accuracy (an accuracy of 1 kcal mol -1 ) for systems composed of several hundred atoms. DFT provides insight into energetical, structural, chemical reaction mechanisms, spectroscopic features, as well as force fields parameterization of classical molecular simulations [4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Comparative Analysis of Electronic Structures Calculations: A Simple Test Case Set for Kohn-Sham Density Functional Theory and Hartree-Fock Methods

Apriliyanto,

Nurrosyid

2023

Indones. J. Chem. Stud.

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A comparative analysis on the performance of Kohn-Sham density functional theory (KS-DFT) and Hartree-Fock (HF) methods to obtain reliable energy and electronic properties has been performed in this study using a simple test case. It is crucial to re-emphasize the key differences between these methods to address common conceptual difficulties that occur among freshmen studying basic computational chemistry. The results suggested that the eigenvalue theorem in determining ionization potential could be well implemented in the HF but not in the KS-DFT method. The total energy difference between ionized and non-ionized species was an appropriate procedure to calculate the first ionization potential within the KS-DFT method. The HOMO-LUMO gap in the HF was larger than the gaps obtained from the KS-DFT method. Among all of the performed calculation methods, the B3LYP hybrid functional provided better total energy where the eigenvalues were located between the HF and the LDA/GGA functionals.

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Carbon Capture and Separation from CO2/N2/H2O Gaseous Mixtures in Bilayer Graphtriyne: A Molecular Dynamics Study

Cited by 5 publications

References 47 publications

Confinement of $$\hbox {CO}_{2}$$ inside carbon nanotubes

Confinement of $$\hbox {CO}_{2}$$ inside carbon nanotubes

A journey toward the heaven of chemical fidelity of intermolecular force fields

Comparative Analysis of Electronic Structures Calculations: A Simple Test Case Set for Kohn-Sham Density Functional Theory and Hartree-Fock Methods

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