Home / Advanced Search

  • Title/Keywords

  • Author/Affliations

  • Journal

  • Article Type

  • Start Year

  • End Year

Update SearchingClear
  • Articles
  • Online
Search Results (3)
  • Open Access

    ARTICLE

    Greener, Safer Packaging: Carbon Nanotubes/Gelatin-Enhanced Recycled Paper for Fire Retardation with DFT Calculations

    Hebat-Allah S. Tohamy*

    Journal of Renewable Materials, Vol.12, No.12, pp. 1963-1983, 2024, DOI:10.32604/jrm.2024.054977 - 20 December 2024

    Abstract Fire retardant CNTs/WPP/Gel composite papers were fabricated by incorporating bio-based carbon nanotubes (CNTs) recycled from mature beech pinewood sawdust (MB) and cellulosic waste printed paper (WPP) into a gelatin solution (Gel) and allowing the mixture to dry at room temperature. The CNTs within the WPP matrix formed a network, enhancing the mechanical and thermal properties of the resulting CNTs paper sheet. In comparison to pure WPP/Gel, CNTs/WPP/Gel exhibited superior flexibility, mechanical toughness, and notable flame retardancy characteristics. This study provides a unique and practical method for producing flame-retardant CNTs/WPP/Gel sheets, suitable for diverse industrial applications,… More > Graphic Abstract

    Greener, Safer Packaging: Carbon Nanotubes/Gelatin-Enhanced Recycled Paper for Fire Retardation with DFT Calculations

  • Open Access

    ARTICLE

    DFT and TD-DFT Calculations of Orbital Energies and Photovoltaic Properties of Small Molecule Donor and Acceptor Materials Used in Organic Solar Cells

    Daniel Dodzi Yao Setsoafia1, Kiran Sreedhar Ram1, Hooman Mehdizadeh-Rad1,2, David Ompong1,2, Vinuthaa Murthy1,2, Jai Singh1,2,*

    Journal of Renewable Materials, Vol.10, No.10, pp. 2553-2567, 2022, DOI:10.32604/jrm.2022.020967 - 08 June 2022

    Abstract DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the ground state energy calculations and CAM-B3LYP functional for the excited state calculations. The discrepancy between the calculated and experimental energies is reduced by correlating them with a linear fit. The fitted energies of HOMO and LUMO are used to calculate the Voc of an OSC based on these donors and acceptor blend and compared with experimental values. Using the Scharber model the calculated PCE… More >

  • Open Access

    ARTICLE

    Component spectroscopic properties of light-harvesting complexes with DFT calculations

    SHYAM BADU1, SANJAY PRABHAKAR1,2, RODERICK MELNIK1,3,*

    BIOCELL, Vol.44, No.3, pp. 279-291, 2020, DOI:10.32604/biocell.2020.010916 - 22 September 2020

    Abstract Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. More >

Displaying 1-10 on page 1 of 3. Per Page