مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

video

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

sound

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Persian Version

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

View:

183
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Download:

61
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Cites:

Information Journal Paper

Title

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12 N12 ): A Computational Study

Author(s)

 JALALI SARVESTANI MOHAMMAD REZA | AHMADI ROYA | Issue Writer Certificate 

Pages

  34-44

Abstract

 This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and Detection of trinitroanisole by density functional theory. The calculated Adsorption energies, Gibbs free energy changes (Δ Gad ), Adsorption enthalpy changes (Δ Had ), and thermodynamic equilibrium constants (Kth ) revealed the Adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative Adsorption energy values and bond lengths between B12 N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process and the NBO results also confirmed covalent bonds are formed between trinitroanisole and the adsorbent in all of the evaluated conformers. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with Boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12 N12. The frontier molecular orbital parameters such as bandgap, chemical hardness, electrophilicity, chemical potential, and charge capacity were also studied and the findings proved B12 N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for Detection of trinitroanisole. All of the performed computations in this study were done in very similar situations to the real operational conditions such as considering water as the solvent and checking the effect of temperature on the Adsorption efficiency. In addition, all of the calculations were done using the DFT method and B3LYP/6-31G(d) level of theory which its results are usually inadmissible following the experimental findings.

Cites

  • No record.

    • References

    Cite

    APA: Copy

    JALALI SARVESTANI, MOHAMMAD REZA, & AHMADI, ROYA. (2020). Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12 N12 ): A Computational Study. JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY, 5(1), 34-44. SID. https://sid.ir/paper/770156/en

    Vancouver: Copy

    JALALI SARVESTANI MOHAMMAD REZA, AHMADI ROYA. Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12 N12 ): A Computational Study. JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY[Internet]. 2020;5(1):34-44. Available from: https://sid.ir/paper/770156/en

    IEEE: Copy

    MOHAMMAD REZA JALALI SARVESTANI, and ROYA AHMADI, “Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12 N12 ): A Computational Study,” JOURNAL OF WATER AND ENVIRONMENTAL NANOTECHNOLOGY, vol. 5, no. 1, pp. 34–44, 2020, [Online]. Available: https://sid.ir/paper/770156/en

    Related Journal Papers

  • No record.

    • Related Seminar Papers

  • No record.

    • Related Plans

  • No record.

    • Recommended Workshops






    Move to top
    telegram sharing button
    whatsapp sharing button
    linkedin sharing button
    twitter sharing button
    email sharing button
    email sharing button
    email sharing button
    sharethis sharing button