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  1. Article ; Online: Lattice thermal conductivity of 2D nanomaterials: a simple semi-empirical approach.

    Tromer, R M / Felix, I M / Pereira, L F C / da Luz, M G E / Junior, L A Ribeiro / Galvão, D S

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 42, Page(s) 28703–28715

    Abstract: Extracting reliable information on certain physical properties of materials, such as thermal transport, can be computationally very demanding. Aiming to overcome such difficulties in the particular case of lattice thermal conductivity (LTC) of 2D ... ...

    Abstract Extracting reliable information on certain physical properties of materials, such as thermal transport, can be computationally very demanding. Aiming to overcome such difficulties in the particular case of lattice thermal conductivity (LTC) of 2D nanomaterials, we propose a simple, fast, and accurate semi-empirical approach for LTC calculation. The approach is based on parameterized thermochemical equations and Arrhenius-like fitting procedures, thus avoiding molecular dynamics or
    Language English
    Publishing date 2023-11-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp02896h
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Book ; Online: 2D Porphyrazine

    Tromer, R. M. / Junior, M. L. Pereira / Junior, L. A. Ribeiro / Galvão, D. S.

    A New Nanoporous Material

    2022  

    Abstract: Crystalline microporous materials are solids formed by interconnected pores of less than 2 nm in size. Typically, they possess large surface areas desirable for versatile applications such as catalysis, gas adsorption, and energy storage. In the present ... ...

    Abstract Crystalline microporous materials are solids formed by interconnected pores of less than 2 nm in size. Typically, they possess large surface areas desirable for versatile applications such as catalysis, gas adsorption, and energy storage. In the present work, we propose a new porphyrin-based 2D nanoporous crystal, named 2D Porphyrazine (2DP), which is formed by topological assembling H$_{5}$C$_{13}$N$_{4}$ porphyrins. We have considered its monolayer, bi-layer, and molecular crystal (bulk) arrangements. We carried out DFT calculations to investigate 2DP structural and electronic properties. Results show that 2DP is a very stable structure with a direct bandgap of 0.65 eV and significant optical absorption in the visible range. 2DP exhibited satisfactory affinity to lithium atoms. Simulations also showed the existence of proton transfer between nitrogen atoms. It is the first report on the site-specific hydrogen exchange process in 2D crystals.
    Keywords Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2022-08-23
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Book ; Online: Thermal Stability and Fracture Patterns of a Recently Synthesized Monolayer Fullerene Network

    Junior, L. A. Ribeiro / Júnior, M. L. Pereira / Giozza, W. F. / Tromer, R. M. / Galvão, D. S.

    A Reactive Molecular Dynamics Study

    2022  

    Abstract: New monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamics simulations to study the thermodynamic stability and fracture patterns ... ...

    Abstract New monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamics simulations to study the thermodynamic stability and fracture patterns of qHPC60 and qTPC60. Our results showed that these structures present similar thermal stability, with sublimation points of 3898K and 3965K, respectively. qHPC60 and qTPC60 undergo an abrupt structural transition becoming totally fractured after a critical strain threshold. The crack propagation is linear (non-linear) for qHPC60 (qTPC60). The estimated elastic modulus for qHPC60 and qTPC60 are 175.9 GPa and 100.7 GPa, respectively.

    Comment: 9 pages
    Keywords Condensed Matter - Materials Science ; 00-XX ; J.2.0 ; I.6.0
    Publishing date 2022-07-28
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Book ; Online: Lattice Thermal Conductivity of 2D Nanomaterials

    Tromer, R. M. / Felix, I. M. / Pereira, L. F. C. / da Luz, M. G. E. / Junior, L. A. Ribeiro / Galvão, D. S.

    A Simple Semi-Empirical Approach

    2023  

    Abstract: Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of lattice thermal ... ...

    Abstract Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of lattice thermal conductivity (LTC) of 2D nanomaterials, we propose a simple, fast, and accurate semi-empirical approach for its calculation.The approach is based on parameterized thermochemical equations and Arrhenius-like fitting procedures, thus avoiding molecular dynamics or \textit{ab initio} protocols, which frequently demand computationally expensive simulations. As proof of concept, we obtain the LTC of some prototypical physical systems, such as graphene (and other 2D carbon allotropes), hexagonal boron nitride (hBN), silicene, germanene, binary, and ternary BNC latices and two examples of the fullerene network family. Our values are in good agreement with other theoretical and experimental estimations, nonetheless being derived in a rather straightforward way, at a fraction of the computational cost.

    Comment: 11 pages, 6 figures
    Keywords Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics ; 00-XX ; J.2 ; I.6
    Subject code 000
    Publishing date 2023-07-03
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article: Electronic and optical properties of BxCyNz hybrid α-graphynes

    Freitas, A / Azevedo, S / Bezerra, C. G / Machado, L. D / Tromer, R. M

    RSC advances. 2019 Oct. 31, v. 9, no. 60

    2019  

    Abstract: Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, ... ...

    Abstract Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call BxCyNz hybrid α-graphynes. We considered eleven structures with stoichiometry BC2N and varied atomic arrangements. We calculated the formation energy for each arrangement, and determined that it is low (high) when the number of boron-carbon and nitrogen-carbon bonds is low (high). We found that the formation energy of many our structures compared favorably with a previous literature proposal. Regarding the electronic properties, we found that the investigated structures are semiconducting, with band gaps ranging from 0.02 to 2.00 eV. Moreover, we determined that most of the BxCyNz hybrid α-graphynes proposed here strongly absorb infrared light, and so could potentially find applications in optoelectronic devices such as heat sensors and infrared filters.
    Keywords boron ; carbon ; chemical bonding ; energy ; filters ; heat ; nitrogen ; optical properties ; semiconductors ; stoichiometry
    Language English
    Dates of publication 2019-1031
    Size p. 35176-35188.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ISSN 2046-2069
    DOI 10.1039/c9ra02347j
    Database NAL-Catalogue (AGRICOLA)

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  6. Article ; Online: Electronic and optical properties of B

    Freitas, A / Machado, L D / Bezerra, C G / Tromer, R M / Azevedo, S

    RSC advances

    2019  Volume 9, Issue 60, Page(s) 35176–35188

    Abstract: Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, ... ...

    Abstract Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call B
    Language English
    Publishing date 2019-10-31
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/c9ra02347j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: B

    Freitas, A / Machado, L D / Bezerra, C G / Tromer, R M / Pereira, L F C / Azevedo, S

    RSC advances

    2018  Volume 8, Issue 44, Page(s) 24847–24856

    Abstract: Interest in hybrid monolayers with arrangements that differ from that of the honeycomb lattice has been growing. However, systematic investigations on the properties of these structures are still lacking. In this work, we combined density functional ... ...

    Abstract Interest in hybrid monolayers with arrangements that differ from that of the honeycomb lattice has been growing. However, systematic investigations on the properties of these structures are still lacking. In this work, we combined density functional theory (DFT) and molecular dynamics (MD) simulations to study the stability and electronic properties of nanosheets composed of B, C, and N atoms arranged in the pattern of the carbon allotrope graphenylene. We considered twenty structures with varied atomic arrangements and stoichiometries, which we call B
    Language English
    Publishing date 2018-07-10
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/c8ra02188k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Inferring Lévy walks from curved trajectories: A rescaling method.

    Tromer, R M / Barbosa, M B / Bartumeus, F / Catalan, J / da Luz, M G E / Raposo, E P / Viswanathan, G M

    Physical review. E, Statistical, nonlinear, and soft matter physics

    2015  Volume 92, Issue 2, Page(s) 22147

    Abstract: An important problem in the study of anomalous diffusion and transport concerns the proper analysis of trajectory data. The analysis and inference of Lévy walk patterns from empirical or simulated trajectories of particles in two and three-dimensional ... ...

    Abstract An important problem in the study of anomalous diffusion and transport concerns the proper analysis of trajectory data. The analysis and inference of Lévy walk patterns from empirical or simulated trajectories of particles in two and three-dimensional spaces (2D and 3D) is much more difficult than in 1D because path curvature is nonexistent in 1D but quite common in higher dimensions. Recently, a new method for detecting Lévy walks, which considers 1D projections of 2D or 3D trajectory data, has been proposed by Humphries et al. The key new idea is to exploit the fact that the 1D projection of a high-dimensional Lévy walk is itself a Lévy walk. Here, we ask whether or not this projection method is powerful enough to cleanly distinguish 2D Lévy walk with added curvature from a simple Markovian correlated random walk. We study the especially challenging case in which both 2D walks have exactly identical probability density functions (pdf) of step sizes as well as of turning angles between successive steps. Our approach extends the original projection method by introducing a rescaling of the projected data. Upon projection and coarse-graining, the renormalized pdf for the travel distances between successive turnings is seen to possess a fat tail when there is an underlying Lévy process. We exploit this effect to infer a Lévy walk process in the original high-dimensional curved trajectory. In contrast, no fat tail appears when a (Markovian) correlated random walk is analyzed in this way. We show that this procedure works extremely well in clearly identifying a Lévy walk even when there is noise from curvature. The present protocol may be useful in realistic contexts involving ongoing debates on the presence (or not) of Lévy walks related to animal movement on land (2D) and in air and oceans (3D).
    Language English
    Publishing date 2015-08
    Publishing country United States
    Document type Journal Article
    ISSN 1550-2376
    ISSN (online) 1550-2376
    DOI 10.1103/PhysRevE.92.022147
    Database MEDical Literature Analysis and Retrieval System OnLINE

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