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  1. Article: Structural Features and Zeolite Stability: A Linearized Equation Approach.

    Balestra, Salvador R G / Rodríguez-Sánchez, Noelia / Mena-Torres, Dayrelis / Ruiz-Salvador, A Rabdel

    Crystal growth & design

    2024  Volume 24, Issue 3, Page(s) 938–946

    Abstract: Zeolite stability, in terms of lattice energy, is revisited from a crystal-chemistry point of view. A linearized equation relates the zeolite lattice energy using simple structural data readily available from experiments or modeling. The equation holds ... ...

    Abstract Zeolite stability, in terms of lattice energy, is revisited from a crystal-chemistry point of view. A linearized equation relates the zeolite lattice energy using simple structural data readily available from experiments or modeling. The equation holds for a large range of zeolite energies, up to 3 eV per tetrahedron with respect to quartz, and has been validated internally via two simple machine learning automatic procedures for data fitting/reference partitions and externally using data from recently synthesized zeolites. The approach is certain in locating those recently synthesized zeolites in the energy range of those experimentally known zeolites used in the parametrization of the linearized equation. Hidden intrinsic structural data-energy correlations were found for data sets built from energy-relaxed structures along with energy values computed using the same energy functions employed in the structural relaxation. The asymmetry of the structural features is relevant for an accurate description of the energy.
    Language English
    Publishing date 2024-01-29
    Publishing country United States
    Document type Journal Article
    ISSN 1528-7483
    ISSN 1528-7483
    DOI 10.1021/acs.cgd.3c00893
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Synthesis of Extra-Large Pore, Large Pore and Medium Pore Zeolites Using a Small Imidazolium Cation as the Organic Structure-Directing Agent.

    Gao, Zihao Rei / Balestra, Salvador R G / Li, Jian / Camblor, Miguel A

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2021  Volume 27, Issue 72, Page(s) 18109–18117

    Abstract: One common strategy in the search for new zeolites is the use of organic structure-directing agents (OSDA). Typically, one seeks to achieve a high specificity in the structure-directing effect of the OSDA. This study shows, however, that an OSDA lacking ... ...

    Abstract One common strategy in the search for new zeolites is the use of organic structure-directing agents (OSDA). Typically, one seeks to achieve a high specificity in the structure-directing effect of the OSDA. This study shows, however, that an OSDA lacking strong specificity towards any particular zeolite may provide opportunities for discovery when other synthesis parameters are systematically screened. Thus, 1-methyl-2-ethyl-3-n-propylimidazolium has allowed to crystallize the new large/medium pore zeolite HPM-16 as well as the recently reported extra-large pore -SYT and the medium/small pore and chiral STW. The sophisticated OSDA originally affording -SYT and the new simple OSDA have very little in common, both in terms of size, shape and flexibility, while both may still direct the synthesis of the same zeolite. In fact, molecular simulations show that the new OSDA is located in three different positions of the -SYT structure, including the discrete 8MR where the original organic could not fit.
    Language English
    Publishing date 2021-11-17
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202103288
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  3. Article ; Online: HPM-16, a Stable Interrupted Zeolite with a Multidimensional Mixed Medium-Large Pore System Containing Supercages.

    Gao, Zihao Rei / Balestra, Salvador R G / Li, Jian / Camblor, Miguel A

    Angewandte Chemie (International ed. in English)

    2021  Volume 60, Issue 37, Page(s) 20249–20252

    Abstract: HPM-16 is a highly porous germanosilicate zeolite with an interrupted framework that contains a three-dimensional system of 12+10×10(12)×12+10-membered ring (MR) pores. The 10(12) MR pore in the b direction is a 10 MR pore with long 12 MR stretches ... ...

    Abstract HPM-16 is a highly porous germanosilicate zeolite with an interrupted framework that contains a three-dimensional system of 12+10×10(12)×12+10-membered ring (MR) pores. The 10(12) MR pore in the b direction is a 10 MR pore with long 12 MR stretches forming 30 Å long tubular supercages. Along one direction the 10 MR pores are fused, meaning that the separation between adjacent pores consists of a single tetrahedron that is, additionally, connected to only three additional tetrahedra (a Q
    Language English
    Publishing date 2021-08-09
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.202106734
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  4. Article ; Online: TAMOF-1

    Núñez-Rico, José Luis / Cabezas-Giménez, Juanjo / Lillo, Vanesa / Balestra, Salvador R G / Galán-Mascarós, José Ramón / Calero, Sofía / Vidal-Ferran, Anton

    ACS applied materials & interfaces

    2023  Volume 15, Issue 33, Page(s) 39594–39605

    Abstract: Metal-organic frameworks (MOFs) have become promising materials for multiple applications due to their controlled dimensionality and tunable properties. The incorporation of chirality into their frameworks opens new strategies for chiral separation, a ... ...

    Abstract Metal-organic frameworks (MOFs) have become promising materials for multiple applications due to their controlled dimensionality and tunable properties. The incorporation of chirality into their frameworks opens new strategies for chiral separation, a key technology in the pharmaceutical industry as each enantiomer of a racemic drug must be isolated. Here, we describe the use of a combination of computational modeling and experiments to demonstrate that high-performance liquid chromatography (HPLC) columns packed with
    Language English
    Publishing date 2023-08-14
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.3c08843
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Separation of Volatile Organic Compounds in TAMOF-1

    González-Galán, Carmen / de Fez-Febré, Mabel / Giancola, Stefano / González-Cobos, Jesús / Vidal-Ferran, Anton / Galán-Mascarós, José Ramón / Balestra, Salvador R. G. / Calero, Sofía

    ACS applied materials & interfaces. 2022 July 01, v. 14, no. 27

    2022  

    Abstract: Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal–organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to ... ...

    Abstract Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal–organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to these features, it can resolve racemic mixtures of chiral drugs as a chiral stationary phase in chromatography. Interestingly, the particular shape and size of its channels, along with the presence of metallic centers and functional groups, allow establishing weak but significant interactions with guest molecules. This opens interesting possibilities not only to resolve racemates but also to separate other organic mixtures, such as saturated/unsaturated and/or linear/branched molecules. In search of these applications, we have studied the separation of volatile organic compounds in TAMOF-1. Monte Carlo simulations in the grand-canonical ensemble have been carried out to evaluate the separation of the selected molecules. Our results predict that TAMOF-1 is able to separate xylene isomers, hexane isomers, and benzene–cyclohexane mixtures. Experimental breakthrough analysis in the gas phase and also in the liquid phase confirms these predictions. Beds of TAMOF-1 are able to recognize the substitution in xylenes and the branching in hexanes, yielding excellent separation and reproducibility, thanks to the chemical and mechanical features of this material.
    Keywords chromatography ; coordination polymers ; hexane ; industry ; liquids ; volatile organic compounds ; xylene
    Language English
    Dates of publication 2022-0701
    Size p. 30772-30785.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1944-8252
    DOI 10.1021/acsami.2c05223
    Database NAL-Catalogue (AGRICOLA)

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  6. Article ; Online: Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles.

    Balestra, Salvador R G / Martínez-Haya, Bruno / Cruz-Hernández, Norge / Lewis, Dewi W / Woodley, Scott M / Semino, Rocio / Maurin, Guillaume / Ruiz-Salvador, A Rabdel / Hamad, Said

    Nanoscale

    2023  Volume 15, Issue 7, Page(s) 3504–3519

    Abstract: We have studied the clusters involved in the initial stages of nucleation of Zeolitic Imidazolate Frameworks, employing a wide range of computational techniques. In the pre-nucleating solution, the prevalent cluster is the ... ...

    Abstract We have studied the clusters involved in the initial stages of nucleation of Zeolitic Imidazolate Frameworks, employing a wide range of computational techniques. In the pre-nucleating solution, the prevalent cluster is the ZnIm
    Language English
    Publishing date 2023-02-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d2nr06521e
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  7. Article: Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites

    Balestra, Salvador R. G / Vicent-Luna, Jose Manuel / Calero, Sofia / Tao, Shuxia / Anta, Juan A

    Journal of materials chemistry A. 2020 June 16, v. 8, no. 23

    2020  

    Abstract: Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds, where ion ... ...

    Abstract Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds, where ion migration plays a decisive role in their formation, their photovoltaic performance and their long-term stability. Given the above-mentioned complexity, molecular dynamics simulations based on classical force fields are especially suited to study MHP properties, such as lattice dynamics and ion migration. In particular, the possibility to model mixed compositions is important since they are the most relevant to optimize the optical band gap and the stability. With this intention, we employ DFT calculations and a genetic algorithm to develop a fully transferable classical force field valid for the benchmark inorganic perovskite compositional set CsPb(BrₓI₁₋ₓ)₃ (x = 0, 1/3, 2/3, 1). The resulting force field reproduces correctly, with a common set of parameters valid for all compositions, the experimental lattice parameter as a function of bromide/iodide ratio, the ion–ion distances and the XRD spectra of the pure and mixed structures. The simulated elastic constants, thermal conductivities and ion migration activation energies of the pure compounds are also in good agreement with experimental trends. Our molecular dynamics simulations make it possible to predict the compositional dependence of the ionic diffusion coefficient on bromide/iodide ratio and vacancy concentration. Interestingly, compared to the pure compounds, we found a significantly lower activation energy for vacancy migration and faster diffusion for the mixed perovskites. This anomalous effect helps to understand the photoinduced phase segregation observed in the mixed perovskite. The method presented here represents a first step towards the generation of fully generic classical force fields of pure and mixed photovoltaic perovskites using genetic algorithms that optimize the required parameters for a wide range of lattice deformations.
    Keywords X-ray diffraction ; activation energy ; algorithms ; deformation ; diffusivity ; iodides ; molecular dynamics ; semiconductors ; simulation models ; solar cells
    Language English
    Dates of publication 2020-0616
    Size p. 11824-11836.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ZDB-ID 2702232-8
    ISSN 2050-7496 ; 2050-7488
    ISSN (online) 2050-7496
    ISSN 2050-7488
    DOI 10.1039/d0ta03200j
    Database NAL-Catalogue (AGRICOLA)

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  8. Article ; Online: Interchain-expanded extra-large-pore zeolites.

    Gao, Zihao Rei / Yu, Huajian / Chen, Fei-Jian / Mayoral, Alvaro / Niu, Zijian / Niu, Ziwen / Li, Xintong / Deng, Hua / Márquez-Álvarez, Carlos / He, Hong / Xu, Shutao / Zhou, Yida / Xu, Jun / Xu, Hao / Fan, Wei / Balestra, Salvador R G / Ma, Chao / Hao, Jiazheng / Li, Jian /
    Wu, Peng / Yu, Jihong / Camblor, Miguel A

    Nature

    2024  Volume 628, Issue 8006, Page(s) 99–103

    Abstract: Stable aluminosilicate zeolites with extra-large pores that are open through rings of more than 12 tetrahedra could be used to process molecules larger than those currently manageable in zeolite materials. However, until very ... ...

    Abstract Stable aluminosilicate zeolites with extra-large pores that are open through rings of more than 12 tetrahedra could be used to process molecules larger than those currently manageable in zeolite materials. However, until very recently
    Language English
    Publishing date 2024-03-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 120714-3
    ISSN 1476-4687 ; 0028-0836
    ISSN (online) 1476-4687
    ISSN 0028-0836
    DOI 10.1038/s41586-024-07194-6
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  9. Article ; Online: Separation of Volatile Organic Compounds in TAMOF-1.

    González-Galán, Carmen / de Fez-Febré, Mabel / Giancola, Stefano / González-Cobos, Jesús / Vidal-Ferran, Anton / Galán-Mascarós, José Ramón / Balestra, Salvador R G / Calero, Sofía

    ACS applied materials & interfaces

    2022  Volume 14, Issue 27, Page(s) 30772–30785

    Abstract: Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal-organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to ... ...

    Abstract Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal-organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to these features, it can resolve racemic mixtures of chiral drugs as a chiral stationary phase in chromatography. Interestingly, the particular shape and size of its channels, along with the presence of metallic centers and functional groups, allow establishing weak but significant interactions with guest molecules. This opens interesting possibilities not only to resolve racemates but also to separate other organic mixtures, such as saturated/unsaturated and/or linear/branched molecules. In search of these applications, we have studied the separation of volatile organic compounds in TAMOF-1. Monte Carlo simulations in the grand-canonical ensemble have been carried out to evaluate the separation of the selected molecules. Our results predict that TAMOF-1 is able to separate xylene isomers, hexane isomers, and benzene-cyclohexane mixtures. Experimental breakthrough analysis in the gas phase and also in the liquid phase confirms these predictions. Beds of TAMOF-1 are able to recognize the substitution in xylenes and the branching in hexanes, yielding excellent separation and reproducibility, thanks to the chemical and mechanical features of this material.
    Language English
    Publishing date 2022-07-01
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.2c05223
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles.

    Seijas-Bellido, Juan Antonio / Samanta, Bipasa / Valadez-Villalobos, Karen / Gallardo, Juan Jesús / Navas, Javier / Balestra, Salvador R G / Madero Castro, Rafael María / Vicent-Luna, José Manuel / Tao, Shuxia / Toroker, Maytal Caspary / Anta, Juan Antonio

    Journal of chemical information and modeling

    2022  

    Abstract: Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to describe the ... ...

    Abstract Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to describe the mixed hybrid perovskite MA
    Language English
    Publishing date 2022-05-16
    Publishing country United States
    Document type Journal Article
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.1c01506
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