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  1. Article ; Online: Correction: How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields.

    Pols, Mike / Brouwers, Victor / Calero, Sofía / Tao, Shuxia

    Chemical communications (Cambridge, England)

    2024  Volume 60, Issue 20, Page(s) 2816

    Abstract: Correction for 'How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields' by Mike ... ...

    Abstract Correction for 'How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields' by Mike Pols
    Language English
    Publishing date 2024-03-05
    Publishing country England
    Document type Published Erratum
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d4cc90066a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations.

    Pols, Mike / van Duin, Adri C T / Calero, Sofía / Tao, Shuxia

    The journal of physical chemistry. C, Nanomaterials and interfaces

    2024  Volume 128, Issue 9, Page(s) 4111–4118

    Abstract: All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the ... ...

    Abstract All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the optoelectronic properties of CsPbI
    Language English
    Publishing date 2024-02-23
    Publishing country United States
    Document type Journal Article
    ISSN 1932-7447
    ISSN 1932-7447
    DOI 10.1021/acs.jpcc.4c00563
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields.

    Pols, Mike / Brouwers, Victor / Calero, Sofía / Tao, Shuxia

    Chemical communications (Cambridge, England)

    2023  Volume 59, Issue 31, Page(s) 4660–4663

    Abstract: The migration of defects plays an important role in the stability of halide perovskites. It is challenging to study defect migration with experiments or conventional computer simulations. The former lacks an atomic-scale resolution and the latter suffers ...

    Abstract The migration of defects plays an important role in the stability of halide perovskites. It is challenging to study defect migration with experiments or conventional computer simulations. The former lacks an atomic-scale resolution and the latter suffers from short simulation times or a lack of accuracy. Here, we demonstrate that machine-learned force fields, trained with an on-the-fly active learning scheme against accurate density functional theory calculations, allow us to probe the differences in the dynamical behaviour of halide interstitials and halide vacancies in two closely related compositions CsPbI
    Language English
    Publishing date 2023-04-13
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d3cc00953j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Combination of frequency- and time-domain characteristics of the fibrillatory waves for enhanced prediction of persistent atrial fibrillation recurrence after catheter ablation.

    Escribano, Pilar / Ródenas, Juan / García, Manuel / Arias, Miguel A / Hidalgo, Víctor M / Calero, Sofía / Rieta, José J / Alcaraz, Raúl

    Heliyon

    2024  Volume 10, Issue 3, Page(s) e25295

    Abstract: Catheter ablation (CA) remains the cornerstone alternative to cardioversion for sinus rhythm (SR) restoration in patients with atrial fibrillation (AF). Unfortunately, despite the last methodological and technological advances, this procedure is not ... ...

    Abstract Catheter ablation (CA) remains the cornerstone alternative to cardioversion for sinus rhythm (SR) restoration in patients with atrial fibrillation (AF). Unfortunately, despite the last methodological and technological advances, this procedure is not consistently effective in treating persistent AF. Beyond introducing new indices to characterize the fibrillatory waves (
    Language English
    Publishing date 2024-01-30
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2024.e25295
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity.

    Jajko, Gabriela / Sevillano, Juan José Gutiérrez / Calero, Sofia / Makowski, Wacław / Kozyra, Paweł

    The journal of physical chemistry letters

    2023  Volume 14, Issue 24, Page(s) 5618–5623

    Abstract: This work aimed to investigate the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. These compounds are harmful to the environment as well as to living organisms. ...

    Abstract This work aimed to investigate the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. These compounds are harmful to the environment as well as to living organisms. One of the materials that allows the capture of toluene is the UiO-66. A satisfactory representation of the calculated isotherm steep front and sorption capacity compared to the experiment was obtained by reducing the force field σ parameter by 5% and increasing ε by 5%. Average occupation profiles, which are projections of the positions of molecules during pressure increase, as well as RDFs, which are designed to determine the distance of the center of mass of the toluene molecule from organic linkers and metal clusters, respectively, made it possible to explain the mechanism of toluene adsorption on the UiO-66 material.
    Language English
    Publishing date 2023-06-13
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c00858
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article: On the Use of Water and Methanol with Zeolites for Heat Transfer.

    Madero-Castro, Rafael M / Luna-Triguero, Azahara / Sławek, Andrzej / Vicent-Luna, José Manuel / Calero, Sofia

    ACS sustainable chemistry & engineering

    2023  Volume 11, Issue 11, Page(s) 4317–4328

    Abstract: Reducing carbon dioxide emissions has become a must in society, making it crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage applications. In this ...

    Abstract Reducing carbon dioxide emissions has become a must in society, making it crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage applications. In this paper, we study the adsorption of polar working fluids in hydrophobic and hydrophilic zeolites by means of experimental quasi-equilibrated temperature-programmed desorption and adsorption combined with Monte Carlo simulations. We measured and computed water and methanol adsorption isobars in high-silica HS-FAU, NaY, and NaX zeolites. We use the experimental adsorption isobars to develop a set of parameters to model the interaction between methanol and the zeolite and cations. Once we have the adsorption of these polar molecules, we use a mathematical model based on the adsorption potential theory of Dubinin-Polanyi to assess the performance of the adsorbate-working fluids for heat storage applications. We found that molecular simulations are an excellent tool for investigating energy storage applications since we can reproduce, complement, and extend experimental observations. Our results highlight the importance of controlling the hydrophilic/hydrophobic nature of the zeolites by changing the Al content to maximize the working conditions of the heat storage device.
    Language English
    Publishing date 2023-03-08
    Publishing country United States
    Document type Journal Article
    ISSN 2168-0485
    ISSN 2168-0485
    DOI 10.1021/acssuschemeng.2c05369
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Book ; Online: Equivariant Parameter Sharing for Porous Crystalline Materials

    Petković, Marko / Romero-Marimon, Pablo / Menkovski, Vlado / Calero, Sofia

    2023  

    Abstract: Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often computationally ... ...

    Abstract Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often computationally expensive. To effectively make use of Deep Learning methods to model these materials, we need to utilize the symmetries present in the crystals, which are defined by their space group. Existing methods for crystal property prediction either have symmetry constraints that are too restrictive or only incorporate symmetries between unit cells. In addition, these models do not explicitly model the porous structure of the crystal. In this paper, we develop a model which incorporates the symmetries of the unit cell of a crystal in its architecture and explicitly models the porous structure. We evaluate our model by predicting the heat of adsorption of CO$_2$ for different configurations of the mordenite zeolite. Our results confirm that our method performs better than existing methods for crystal property prediction and that the inclusion of pores results in a more efficient model.

    Comment: Additional results
    Keywords Computer Science - Machine Learning ; Condensed Matter - Materials Science
    Subject code 006
    Publishing date 2023-04-04
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article: Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications

    Madero-Castro, Rafael M. / Vicent-Luna, José Manuel / Peng, Xuan / Calero, Sofía

    ACS sustainable chemistry & engineering. 2022 May 10, v. 10, no. 20

    2022  

    Abstract: Thermal energy storage using porous materials has become a key technology for improving efficiency and sustainability of heat storage applications to reduce the carbon dioxide emissions. Choosing the adsorbent–fluid working pairs that improve the ... ...

    Abstract Thermal energy storage using porous materials has become a key technology for improving efficiency and sustainability of heat storage applications to reduce the carbon dioxide emissions. Choosing the adsorbent–fluid working pairs that improve the performance of an energy storage process is a challenge due to the large number of possible combinations. The use of activated carbons for adsorption, purification, and energy applications as an alternative to other porous materials such as zeolites or silica gel is a promising strategy due to its low production cost combined to a good thermochemical energy storage performance. In this work, we have explored the use of activated carbons derived from the pyrolysis of saccharose coke (CS1000a) for thermal energy storage. For this, we have considered the first four n-alcohols (methanol, ethanol, 1-propanol, and 1-butanol) as working fluids because of their large enthalpy of vaporization. We carried out Monte Carlo simulations combined with the thermodynamical model based on the Dubinin-Polanyi theory to evaluate adsorption, interaction energies, microscopic structure, and thermal energy storage density of CS1000a–alcohol pairs. We compared these properties with the performance of other commercial activated carbon, such as BPL. We employed a realistic model containing functional groups in the internal surface and a simplified model without these functional groups. The role of these functional groups and their consequences on the targeted properties is discussed. CS1000a shows excellent performance to store thermal energy and considerably reduces the operational temperatures, making it a good alternative to those on the market.
    Keywords 1-propanol ; activated carbon ; adsorption ; butanol ; carbon dioxide ; enthalpy ; ethanol ; green chemistry ; heat ; markets ; methanol ; pyrolysis ; silica gel ; thermal energy ; thermodynamic models ; volatilization ; zeolites
    Language English
    Dates of publication 2022-0510
    Size p. 6509-6520.
    Publishing place American Chemical Society
    Document type Article
    ISSN 2168-0485
    DOI 10.1021/acssuschemeng.1c06315
    Database NAL-Catalogue (AGRICOLA)

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  9. Article ; Online: Environmental justice and the expanding geography of wind power conflicts

    Avila Calero, Sofía

    Sustainability science. 2018 May, v. 13, no. 3 p.599-616

    2018  

    Abstract: Wind power is expanding globally. Simultaneously, a growing number of conflicts against large-scale wind farms are emerging in multiple locations around the world. As these processes occur, new questions arise on how electricity from wind is being ... ...

    Abstract Wind power is expanding globally. Simultaneously, a growing number of conflicts against large-scale wind farms are emerging in multiple locations around the world. As these processes occur, new questions arise on how electricity from wind is being generated, how such energy is flowing within societies, and how these production-flows are being shaped by specific power structures. The present paper explores the expanding geography of wind energy conflicts by analyzing 20 case studies from across the Americas, Africa, Asia and Europe. Based on the Environmental Justice Atlas database, it reflects on how land pressures and patterns of uneven development emerge as two features of the current expansion of wind farms. Following a relational analysis, these patterns are examined to interpret the plural instances of opposition emerging throughout the rural spaces of the world. The article argues that previously unexplored forms of collective action are expanding the scope and content of the “wind energy debate”. In addition to the claims of “landscape” and “wildlife protection” addressed by the existing literature, this study sheds light on the rural/peripheral contexts where opposition emerges through the defense of indigenous territories, local livelihoods and communal development projects. The study contends that these “emerging storylines” embrace an environmental justice perspective when challenging the socially unequal and geographically uneven patterns reproduced by the ecological modernization paradigm. From this lens, cases of local opposition are not interpreted as selfish forces blocking a low-carbon transition, but instead, are understood as political instances that enable a wider discussion about the ways such transition should take place.
    Keywords case studies ; collective action ; databases ; development projects ; electricity ; energy ; geography ; livelihood ; modernization ; politics ; sustainability science and engineering ; wind ; wind farms ; wind power ; Africa ; Asia ; Europe ; North America ; South America
    Language English
    Dates of publication 2018-05
    Size p. 599-616.
    Publishing place Springer Japan
    Document type Article ; Online
    ZDB-ID 2260333-5
    ISSN 1862-4057 ; 1862-4065
    ISSN (online) 1862-4057
    ISSN 1862-4065
    DOI 10.1007/s11625-018-0547-4
    Database NAL-Catalogue (AGRICOLA)

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  10. 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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