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  1. Artikel ; Online: Novel stochastic dynamics of a fractal-fractional immune effector response to viral infection via latently infectious tissues.

    Rashid, Saima / Ashraf, Rehana / Asif, Qurat-Ul-Ain / Jarad, Fahd

    Mathematical biosciences and engineering : MBE

    2022  Band 19, Heft 11, Seite(n) 11563–11594

    Abstract: In this paper, the global complexities of a stochastic virus transmission framework featuring adaptive response and Holling type II estimation are examined via the non-local fractal-fractional derivative operator in the Atangana-Baleanu perspective. ... ...

    Abstract In this paper, the global complexities of a stochastic virus transmission framework featuring adaptive response and Holling type II estimation are examined via the non-local fractal-fractional derivative operator in the Atangana-Baleanu perspective. Furthermore, we determine the existence-uniqueness of positivity of the appropriate solutions. Ergodicity and stationary distribution of non-negative solutions are carried out. Besides that, the infection progresses in the sense of randomization as a consequence of the response fluctuating within the predictive case's equilibria. Additionally, the extinction criteria have been established. To understand the reliability of the findings, simulation studies utilizing the fractal-fractional dynamics of the synthesized trajectory under the Atangana-Baleanu-Caputo derivative incorporating fractional-order α and fractal-dimension ℘ have also been addressed. The strength of white noise is significant in the treatment of viral pathogens. The persistence of a stationary distribution can be maintained by white noise of sufficient concentration, whereas the eradication of the infection is aided by white noise of high concentration.
    Mesh-Begriff(e) Computer Simulation ; Fractals ; Humans ; Models, Biological ; Reproducibility of Results ; Virus Diseases
    Sprache Englisch
    Erscheinungsdatum 2022-09-20
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 2265126-3
    ISSN 1551-0018 ; 1551-0018
    ISSN (online) 1551-0018
    ISSN 1551-0018
    DOI 10.3934/mbe.2022539
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  2. Artikel ; Online: Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations.

    Zahra, Ama Tul / Shahzad, Aamir / Manzoor, Alina / Razzokov, Jamoliddin / Asif, Qurat Ul Ain / Luo, Kun / Ren, Guogang

    PloS one

    2024  Band 19, Heft 2, Seite(n) e0296916

    Abstract: Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±γ(%) strains. ...

    Abstract Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±γ(%) strains. For the first time, the present outcomes provide valuable insights into the relationship between the structural properties of zigzag SWCNTs and corresponding thermal behavior, which is essential for the development of high-performance nanocomposites. The radial distribution function (RDF) has been employed to assess the buckling and deformation understandings of the (8,0) and (12,0) SWCNTs for a wide range of temperature T(K) and varying ±γ(%) strains. The visualization of SWCNTs shows that the earlier buckling and deformation processes are observed for semiconducting SWCNTs as compared to metallic SWCNTs for high T(K) and it also evident through an abrupt increase in RDF peaks. The RDF and visualization analyses demonstrate that the (8,0) SWCNTs can more tunable under compressive than tensile strains, however, the (12,0) zigzag SWCNTs indicate an opposite trend and may tolerate more tensile than compressive strains. Investigations show that the tunable domain of ±γ(%) strains decreases from (-10%≤ γ ≤+19%) to (-5%≤ γ ≤+10%) for (8,0) SWCNTs and the buckling process shifts to lower ±γ(%) for (12,0) SWCNTs with increasing T(K). For intermediate-high T(K), the λ(T) of (12,0) SWCNTs is high but the (8,0) SWCNTs show certainly high λ(T) for low T(K). The present λ(T, ±γ) data are in reasonable agreement with parts of previous NEMD, GK-HNEMD data and experimental investigations with simulation results generally under predicting the λ(T, ±γ) by the ∼1% to ∼20%, regardless of the ±γ(%) strains, depending on T(K). Our simulation data significantly expand the strain range to -10% ≤ γ ≤ +19% for both zigzag SWCNTs, depending on temperature T(K). This extension of the range aims to establish a tunable regime and delve into the intrinsic characteristics of zigzag SWCNTs, building upon previous work.
    Mesh-Begriff(e) Molecular Dynamics Simulation ; Nanotubes, Carbon/chemistry
    Chemische Substanzen Nanotubes, Carbon
    Sprache Englisch
    Erscheinungsdatum 2024-02-09
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 2267670-3
    ISSN 1932-6203 ; 1932-6203
    ISSN (online) 1932-6203
    ISSN 1932-6203
    DOI 10.1371/journal.pone.0296916
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  3. Artikel ; Online: Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).

    Asif, Qurat Ul Ain / Hussain, Akhtar / Nabi, Azeem / Tayyab, Muhammad / Rafique, Hafiz Muhammad

    Journal of molecular modeling

    2021  Band 27, Heft 2, Seite(n) 31

    Abstract: Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. ...

    Abstract Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).
    Sprache Englisch
    Erscheinungsdatum 2021-01-08
    Erscheinungsland Germany
    Dokumenttyp Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-020-04659-z
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  4. Artikel ; Online: Effect of copper concentration and sulfur vacancies on electronic properties of MoS

    Tayyab, Muhammad / Hussain, Akhtar / Syed, Waqar Adil / Nabi, Shafqat / Asif, Qurat Ul Ain

    Journal of molecular modeling

    2021  Band 27, Heft 7, Seite(n) 213

    Abstract: We investigated the geometrical and electronic properties of copper-doped ... ...

    Abstract We investigated the geometrical and electronic properties of copper-doped MoS
    Sprache Englisch
    Erscheinungsdatum 2021-07-01
    Erscheinungsland Germany
    Dokumenttyp Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04834-w
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  5. Artikel ; Online: Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si).

    Asif, Qurat Ul Ain / Hussain, Akhtar / Kashif, Muhammad / Tayyab, Muhammad / Rafique, Hafiz Muhammad

    Journal of molecular modeling

    2021  Band 27, Heft 11, Seite(n) 319

    Abstract: The structural and electronic properties of h-BN sheet implanted with X atoms (X = lithium (Li), beryllium (Be), aluminum (Al), carbon (C), and silicon (Si)) have been investigated to tune its band gap to amend its insulating behavior toward ... ...

    Abstract The structural and electronic properties of h-BN sheet implanted with X atoms (X = lithium (Li), beryllium (Be), aluminum (Al), carbon (C), and silicon (Si)) have been investigated to tune its band gap to amend its insulating behavior toward semiconducting material employing density functional theory (DFT). It has been observed that on replacing nitrogen or boron (N/B) atom with impurity atom, several impurity levels appear in band gap dividing big gap into small energy gaps, albeit to a different extent, depending upon the dopant element and substitutional site. The lowest value of band gap falls as low as 2.27 eV as compared to 4.63 eV of pristine h-BN in addition to the appearance of states at the Fermi level. Additionally; geometrical, interaction of foreign elements with the host material, and stability issues are discussed. These results are affable for its usage in transistor-based devices and to explore its new applications in high-power electronic and optoelectronic devices.
    Sprache Englisch
    Erscheinungsdatum 2021-10-11
    Erscheinungsland Germany
    Dokumenttyp Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04938-3
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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