Browsing by Author "Saleh, Sami Abdulhak"

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Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach
(Elsevier, 2024) Liu, Zhiming; Salahshour, Soheıl; Aljaafari, Haydar A. S.; Saleh, Sami Abdulhak; Kazem, Tareq Jwad; Jameel, Mohammed Khaleel; Baghaei, Sh.
Tetracycline is a type of antibiotic that falls under the category of antibiotics. Studying the absorption process of Tetracycline by bio-MOF-11 carrier is important for enhancing drug delivery efficiency, optimizing dosage, and increasing bioavailability, ultimately improving treatment outcomes and potentially leading to the development of new therapies. The present study examined the effect of variable amplitude heat flux (HF) on the bio-MOF-11 carriers' ability to absorb tetracycline. Various parameters were assessed and documented using molecular dynamics simulation and LAMMPS software, including the mean square displacement, number of drug particles, diffusion coefficient, and interaction energy. The results show that by increasing heat flux to 0.04 W/m 2 , the interaction energy became more negative, decreasing from - 1376.35 to - 1549.35 kcal/mol. Both mean square displacement and diffusion coefficient increased from 72.906 & Aring; 2 and 75.69 28 nm 2 /ns to 79.745 & Aring; 2 and 83.28 nm 2 /ns, respectively. Also, the number of penetrated Tetracycline-Drug in bio-MOF-11 carriers increased to 606, but it decreased to 520 with a further increase in HF to 0.08 W/m 2 . The different ways that heat affected adsorption process within the MOF structure may be the cause of this change. The first improvement in penetration can be a sign of improved drug binding and mobility at a moderate HFA. In contrast, the subsequent decrease at higher HFA levels could suggest that excessive heat disrupts the adsorption mechanism, potentially affecting the stability and efficiency of drug delivery within the system.
Citation Count: 0
Investigating the effect of welding tool length on mechanical strength of welded metallic matrix by molecular dynamics simulation
(Elsevier Science inc, 2024) Yang, Xuejin; Salahshour, Soheıl; Saleh, Sami Abdulhak; Al-Bahrani, Mohammed; Manjunath, C.; Kumar, Raman; Sabetvand, Rozbeh
The welding process and the properties of welding instruments may improve the mechanical performance of an item. One of these properties is the length of the welding tool. This approach has a substantial effect on the mechanical strength of the metallic matrix. The current study used molecular dynamics modeling and LAMMPS software to evaluate the effect of welding tool length on the mechanical properties of a welded Cu-Ag metallic matrix. This simulation makes use of the Lennard-Jones potential function and the embedded atom model. First, the equilibrium phase of modeled samples was verified by changing the computation of kinetic and total energies. Next, the mechanical properties of the welded matrix were studied using the stated Young's modulus and ultimate strength. The stress-strain curve of samples demonstrated that the mechanical strength of atomic samples increased as the length of the welding tool (penetration depth) increased. Numerically, by increasing the tool penetration depth of Fe tools from 2 & Aring; to 8 & Aring;, Young's modulus and ultimate strength of the matrixes sample increase from 34.360 GPa to 1390.84 MPa to 38.44 GPa and 1510 MPa, respectively. This suggested that the length of the Fe welding tool significantly affected the mechanical properties of the welded metallic matrix. The longer the length of Fe welding tools, the more particles were involved, and consequently, more bonds were formed among the particles. Bonding among the particles caused changes in mechanical properties, such as greater ultimate strength. This method can optimize mechanical structures and be useful in various industries.