Diffusion of benzene through the beta zeolite phase

Mohammadi-Manesh, Hossein; Tashakor, Saeedeh; Alavi, Saman

doi:10.1016/j.micromeso.2013.07.009

Cited by 12 publications

(3 citation statements)

References 60 publications

(64 reference statements)

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“…The desorption of nitrobenzene from the Pa[5]A aggregate can be seen as a self‐diffusion phenomenon. The diffusion coefficient (D) can be employed to assess this diffusion behavior, [47,48] and it is computed by analyzing the mean‐squared displacement and time (MSD‐t) curve. The relevant formulas are as follows:

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr MSD = \left\langle {\left| {r(t) - r(0)} \right|^2 } \right\rangle \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr D = \mathop {\lim }\limits_{t \to \infty } {1 \over {6t}}\left\langle {\left| {r(t) - r(0)} \right|^2 } \right\rangle \hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

“…The desorption of nitrobenzene from the Pa [5]A aggregate can be seen as a self-diffusion phenomenon. The diffusion coefficient (D) can be employed to assess this diffusion behavior, [47,48] and it is computed by analyzing the meansquared displacement and time (MSD-t) curve. The relevant formulas are as follows:…”

Section: Simulations Of the Crystalline Aggregates Of Pa[5]amentioning

confidence: 99%

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Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

Xi,

Yang,

Zhang

et al. 2023

ChemPhysChem

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Despite the widespread use in industrial production, benzene derivatives are harmful to both human beings and the environment. The control of these substances has become an important subject of scientific researches. This study introduces a new approach for adsorption and separation of benzene derivatives utilizing supramolecular materials based on pagoda[n]arene. Density functional theory (DFT) calculations were employed to investigate the molecular recognition mechanism of benzene derivatives by pagoda[4]arenes and pagoda[5]arenes (Pa[4]As and Pa[5]As). It was discovered that Pa[4]As and Pa[5]As can effectively accommodate benzene derivatives through non‐covalent interactions, leading to the formation of stable host‐guest complexes. Additionally, molecular dynamics (MD) simulations revealed that both crystalline and non‐crystalline supramolecular aggregates of Pa[4]As and Pa[5]As possess the ability to adsorb benzene derivatives and maintain the stability of the adsorption. Moreover, increasing the temperature causes benzene derivatives to desorption from the adsorbing aggregates, and thus to achieve reutilization of the adsorbent materials.

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\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr MSD = \left\langle {\left| {r(t) - r(0)} \right|^2 } \right\rangle \hfill\cr}}

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr D = \mathop {\lim }\limits_{t \to \infty } {1 \over {6t}}\left\langle {\left| {r(t) - r(0)} \right|^2 } \right\rangle \hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

Section: Simulations Of the Crystalline Aggregates Of Pa[5]amentioning

confidence: 99%

Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

Xi,

Yang,

Zhang

et al. 2023

ChemPhysChem

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“…Obtaining an accurate site–site potential model suitable for use in MD simulations is one of the other applications of IPES. Intermolecular potentials are the most important inputs of molecular simulation and the accuracy of the dynamics computations depends on the accuracy of the IPES . Spectroscopic studies, molecular beam scattering experiments and speed of sound data are some experimental methods from which information about intermolecular potentials may be obtained.…”

Section: Introductionmentioning

confidence: 99%

F₂ dimer: Improved intermolecular potential energy surface using ab initio calculations

Tashakor

Noorbala

Namazian

2016

Int J of Quantum Chemistry

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A computational study on the intermolecular potential energy of 44 different orientations of F2 dimers is presented. Basis set superposition error (BSSE) corrected potential energy surface is calculated using the supermolecular approach at CCSD(T) and QCISD(T) levels of theory. The interaction energies obtained using the aug‐cc‐pVDZ and aug‐cc‐pVTZ basis sets are extrapolated to the complete basis set limit using the latest extrapolation scheme. The basis set effect is checked and it is found that the extrapolated intermolecular energies provide the best compromise between the accuracy and computational cost. Among 1320 energy points of F2–F2 system covering more relative orientations, the most stable structure of the dimers was obtained with a well depth of −146.62 cm−1 that related to cross configuration, and the most unstable structure is related to linear orientation with a well depth of −52.63 cm−1. The calculated second virial coefficients are in good agreement with experimental data. The latest extrapolation scheme of the complete basis set limit at the CCSD(T) level of theory is used to determine the intermolecular potential energy surface of the F2 dimer. Comparing the results obtained by the latest scheme with those by older schemes show that the new approach provides the best compromise between accuracy and computational cost.

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Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients

2017

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Diffusion of benzene through the beta zeolite phase

Cited by 12 publications

References 60 publications

Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

F₂ dimer: Improved intermolecular potential energy surface using ab initio calculations

Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients

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Diffusion of benzene through the beta zeolite phase

Cited by 12 publications

References 60 publications

Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

F2 dimer: Improved intermolecular potential energy surface using ab initio calculations

Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients

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Product

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F₂ dimer: Improved intermolecular potential energy surface using ab initio calculations