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Analysis of institutional authors

Niazi, SaberAuthor

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May 13, 2024
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Development of a Molecular Dynamics Model to Assess the Possibility of Type II/III Porous Liquid Formation

Publicated to: Processes. 12 (4): 762- - 2024-04-01 12(4), DOI: 10.3390/pr12040762

Authors:

Faramarzi, H; Rahimi, M; Mahdavi, H; Niazi, S
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Affiliations

Monash Univ, Dept Chem & Biol Engn, Clayton, Vic 3800, Australia - Author
Razi Univ, Chem Engn Dept, Kermanshah 6714414971, Iran - Author
Univ Politecn Madrid UPM, Dept Mech Chem & Ind Design Engn, ETSIDI, Ronda Valencia 3, Madrid 28012, Spain - Author
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Abstract

The study of porous liquids (PLs) using molecular dynamics (MD) simulation is one of the most interesting and attractive research topics. The possibility of creating permanent porosity in a solvent and increasing its adsorption capacity is very practical. The purpose of the present study is to examine how an MD model can be developed to evaluate the possibility of PL formation. Additionally, the validation of the model was conducted by simulations using two metal-organic frameworks (MOFs) including zeolitic imidazolate framework-8 (ZIF-8) and Hong Kong University of Science and Technology-1 (HKUST-1) as porogens and water (H2O) and triethylene glycol (TEG) as solvents. The results revealed that H2O and TEG are incapable of penetrating the ZIF-8 pores due to their small size and unfavorable thermodynamics; however, both solvents easily penetrate through the large HKUST-1 pores. These observations aligned with findings from experimental literature studies, thus confirming the validity of the model. In order to expand the model's scope, the developed model was used to assess the possibility of PL formation using ZIF-8 and HKUST-1 with different pore and window sizes and shapes, and a wide range of hydrocarbon liquids with different molecular sizes and shapes as solvents. It was found that ZIF-8 can form PLs with a more extensive range of sterically hindered solvents due to its smaller apertures and incompatible shape. In addition, only a few solvents (e.g., n-pentane, benzene, 1,3,5-trimethylbenzene, 1,3,5-triisopropylcyclohexane, and 1,3,5-triisopropylbenzene) can partially penetrate its ZIF-8 pores without steric hindrance. These privileged solvents typically have an aspect ratio far from 1, indicating a more elongated shape, and/or more linear branches. In contrast, HKUST-1, which has larger apertures and a compatible shape, allows for complete penetration of specific solvents (e.g., benzene, iso-octane, n-pentane), thereby preventing PL formation with such combinations. In addition, cyclohexane has the ability to partially penetrate the pores of HKUST-1. Therefore, in addition to the size of the solvent molecule, one of the most important properties for penetration is the compatibility of the shape of the porogen pore window with the shape of the solvent molecule. This research provides important new information on how PLs come to be by illuminating the role that solvent molecules and porogen play in promoting penetration and, in the end, impacting the process of PL formation.
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Keywords

AdsorptionCo2DiffusionForce-fieldMetal-organic frameworkMolecular dynamics simulationPermeant porosityPorogen window size and shapePorous liquidSimulationSolvent size and shapeStabilityTemperatureWaterZif-8

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Processes due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position , thus managing to position itself as a Q2 (Segundo Cuartil), in the category Chemical Engineering (Miscellaneous). Notably, the journal is positioned en el Cuartil Q3 for the agency WoS (JCR) in the category Engineering, Chemical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-03-11:

  • WoS: 2
  • Scopus: 2
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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-03-11:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 6.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 6 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

    • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
    • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/89918/

    As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

    • Views: 112
    • Downloads: 59
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    Leadership analysis of institutional authors

    This work has been carried out with international collaboration, specifically with researchers from: Australia; Iran.

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: Last Author (NIAZI, SABER).

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