فهرس المقالات GCMC

• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  1 - Separation-Based Adsorption of H2 from Binary Mixtures inside Single, Double, Triple Walled Boron-Nitride Nanotubes: A Grand-Canonical Monte-Carlo Study
  Zohreh Ahadi Muhammad Shadman Lakmehsari Vahid Sokhanvaran Jamal Davoodi
  10.22034/jna.2019.1874706.1150
  This study investigates the separation based on adsorption of the binary gas mixture of hydrogen with biogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15), (29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-wal أکثر

  This study investigates the separation based on adsorption of the binary gas mixture of hydrogen with biogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15), (29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs) and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) TWBNNTs) boron nitride nanotubes via the grand canonical Monte Carlo (GCMC) simulation. Two models, namely, spherical and site-site models, are employed for gas. Two conditions are used for the SWBNNTs, i.e., SWBNNTs with atomic charges and SWBNNTs without atomic charges. This paper also examines the impact of nanotube diameters on binary mixture adsorption. The results indicate that considering the H2/gas separation in the studied BNNTs, the H2 separation from He and the H2 separation from Ar have the maximum and minimum selectivity values, respectively. Also, with increasing pressure and temperature, the values of the H2/He selectivity in the studied BNNTs decrease. تفاصيل المقالة
• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  2 - Molecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones
  Muhammad Shadman Lakmehsari Tahereh Kalateh
  10.22034/jna.2016.03.003
  In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the c أکثر

  In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also found that BNNCs can uptake more hydrogen in comparison with CNCs at the same thermodynamically conditions. Further, more hydrogen adsorption can be achieved in both CNCs and BNNCs with 240˚apex angle. This finding attributed to high surface area as well as strong interactions between hydrogen molecules and respected nano-cones. Also, results of hydrogen adsorption with unit of mol/m3 are corresponded of the energy of hydrogen adsorption. تفاصيل المقالة
• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  3 - Separation-Based Adsorption of H2 from Binary Mixtures inside Single, Double, Triple Walled Boron-Nitride Nanotubes: A Grand- Canonical Monte-Carlo Study
  Zohreh Ahadi Muhammad Shadman Lakmehsari Vahid Sokhanvaran Jamal Davoodi
  10.22034/jna.2019.669851
  This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walle أکثر

  This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) TWBNNTs) boron nitridenanotubes via the grand canonical Monte Carlo (GCMC) simulation. Two models, namely, spherical andsite-site models, are employed for gas. Two conditions are used for the SWBNNTs, i.e., SWBNNTs withatomic charges and SWBNNTs without atomic charges. This paper also examines the impact of nanotubediameters on binary mixture adsorption. The results indicate that considering the H2/gas separation inthe studied BNNTs, the H2 separation from He and the H2 separation from Ar have the maximum andminimum selectivity values, respectively. Also, with increasing pressure and temperature, the values ofthe H2/He selectivity in the studied BNNTs decrease. تفاصيل المقالة