Browsing by Author "Sabetvand, Roozbeh"

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    Citation Count: 1
    The molecular dynamics description of Polycaprolactone coating effect on mechanical behavior of Polycaprolactone/BG-AK bio-nanocomposites
    (Elsevier Sci Ltd, 2024) Du, Xiuli; Salahshour, Soheıl; Sajadi, S. Mohammad; Hekmatifar, Maboud; Salahshour, Soheil; Sabetvand, Roozbeh; Toghraie, Davood
    In current computational research, the effect of Polycaprolactone (PCL) coating on the mechanical properties (MP) of biomimetic calcium phosphate (BCP)/Baghdadite (BG)-AK nanocomposite (NC) is investigated by using molecular dynamics simulation (MDS). Our study models BCP/BG-AK-PCL samples by Universal Force Field (UFF) and DREIDING potential functions. The outcomes of MDS on the MP of atomic samples are presented by computing physical factors like temperature (Temp), potential energy (PE), Young's modulus (YM), and ultimate strength (US). Physically, MD outputs indicate the physical stability of the BCP/BG-AK-PCL sample after 5 ns. Also, by inserting the PCL coat into the pristine matrix, the YM of this structure reaches 0.39 MPa, and the US increases to 20.28 MPa. These numerical results show the important effect of PCL coats on the MP of pristine BCP/BG-AK NC, which can be used for clinical applications.
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    Citation Count: 1
    A numerical study of carbon doping effect on paraffin-reinforced silica aerogel mechanical properties: A molecular dynamics approach
    (Elsevier, 2023) Zhang, Wei; Salahshour, Soheıl; Alizadeh, As'ad; Nasajpour-Esfahani, Navid; Hekmatifar, Maboud; Sabetvand, Roozbeh; Toghraie, D.
    Aerogels are different types of porous and solid materials that exhibit a strange set of extraordinary material properties. Aerogels have great potential for use in the fields of heat, sound, electronics, and especially thermal insulation. This paper investigates the influence of carbon doping concentration on the mechanical properties of paraffin-reinforced silica aerogel (PRSA). To do this investigation, Young's module (YM), stress-strain curve, and ultimate strength (US) values at various carbon-doped particles of 1 to 10 % were reported by molecular dy-namics (MD) simulation. The results show that the PRSA, under the influence of carbon doping, has dual per-formance. To be more precise, by adding the amount of carbon doped from 1 to 3 %, the US and YM of the PRSA rose from 329.96 and 1137.20 MPa to 353.73 and 1268.44 MPa. In other words, the mechanical strength of the PRSA increases in a limited ratio. However, by increasing carbon doping from 3 to 10 %, the US and YM of the PRSA reduced to 306.233 and 1041.88 MPa, respectively. So, it is expected that the mechanical behavior of the PRSA matrix to be manipulated with carbon doping for actual applications.
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    Citation Count: 2
    A numerical study of catalytic combustion of methane-air in excess oxygen and deficient oxygen environments with increasing initial pressure: A molecular dynamic approach
    (Elsevier, 2024) Rajhi, Wajdi; Salahshour, Soheıl; Sabri, Laith S.; Mohammed, Malik M.; Becheikh, Nidhal; Kolsi, Lioua; Sabetvand, Roozbeh
    In the low -temperature range, catalytic combustion results in few emissions of nitrogen oxide and happens without a visible flame. This work investigates the effect of initial pressure (IP) on catalytic methane -air combustion (CMAC) in a microchannel using the molecular dynamics (MD) method. Palladium particles with an atomic ratio of 4 % were used as a catalyst. The study also investigates the CMAC in two environments: excess oxygen (EO) and deficient oxygen (DO). The research investigates the changes in density (Den), velocity (Velo), temperature (Temp) profiles, heat flux (HF), thermal conductivity (TC), and combustion efficiency (CE). The results of the MD simulation indicate that the maximum values of Den and velocity decrease as the IP increases to 10 bar. This reduction was more pronounced in the EO medium than in the DO medium. The maximum values of density and velocity decrease to 0.105 atom/& Aring; and 0.17 & Aring;/ps, respectively, in the EO medium. These values decrease to 0.080 atom/& Aring; and 0.20 & Aring;/ps, respectively, in the DO medium. Additionally, the HF and TC values decrease in both mediums, with the EO medium showing values of 1839 W/m 2 and 1.01 W/m.K, and the DO medium showing values of 1869 W/ m 2 and 1.04 W/m.K. If there was a DO medium, the atoms and particles of the system had a greater ability to heat transfer to different parts. Therefore, TC and HF are more in this case.