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Publication Metadata only Numerical investigation of the heat flux frequency effect on the doxorubicin absorption by Bio MOF11 carrier: A molecular dynamics approach(ELSEVIER, 2024) Ben Said, Lotfi; Basem, Ali; Jasim, Dheyaa J.; Aljaafari, Haydar A. S.; Ayadi, Badreddine; Aich, Walid; Salahshour, Soheil; Eftekhari, S. Ali; University Ha'il; Universite de Sfax; Ecole Nationale dIngenieurs de Sfax (ENIS); University of Warith Alanbiyaa; Al-Amarah University College; University of Iowa; University of Technology- Iraq; Universite de Sfax; Ecole Nationale dIngenieurs de Sfax (ENIS); Universite de Monastir; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityThe present study investigated the effect of heat flux frequency on doxorubicin adsorption by bio MOF11 biocarrier using molecular dynamics simulation. This simulation examined the effect of several heat flux frequencies (0.001, 0.002, 0.005, and 0.010 1/fs) on the quantity of drug particles absorbed, mean square displacement (MSD), diffusion coefficient, and interaction energy. The present outputs of simulations predicted the structural stability of the modeled MOF-drug system in 300 K. Also, simulation outputs predicted by frequency optimization, the adsorption of target drug inside MOF11 maximized, and efficiency of this sample in actual clinical applications, such as drug delivery process increased. Numerically, the optimum value of frequency was estimated to be 0.005 1/fs. Using this heat setting, the interaction energy between MOF 11 and the doxorubicin drug increased to -929.05 kcal/mol, and the number of penetrated drug particles inside MOF11 converged to 207 atoms. The results reveal that the MSD parameter reached 64.82 angstrom 2 after 100000 -time steps. By increasing frequency to 0.005 fs-1, this increased to 78.05 angstrom 2. By increasing MSD parameter, the drug diffusion process effectively occurred, and the diffusion coefficient increased from 67.29 to 82.47 nm2/ns. It is expected that the findings of present investigation guide the design of more efficient drug delivery platforms, enhance drugcarrier interactions, improve manufacturing processes, and aid in developing novel nanomaterials with enhanced adsorption properties for various applications.Publication Metadata only The effect of amplitude of heat flux on the adsorption of doxorubicin by MOF11 bio-carrier using molecular dynamics simulation(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Hu, Panpan; Basem, Ali; Jasim, Dheyaa J.; Raja, Waleed; Aljaafari, Haydar A. S.; Salahshour, Soheil; Hashemian, Mohammad; Lvliang University; University of Warith Alanbiyaa; Al-Amarah University College; Madenat Alelem University College; University of Iowa; University of Technology- Iraq; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityA common chemotherapy drug, doxorubicin's effectiveness is restricted by its quick excretion from the body and poor solubility. Because of their large surface area and adjustable pore size, bio MOF11 carriers demonstrated promise as drug delivery systems. Examining how external heat flux amplitude (EHFA) affects bio MOF11's ability to adsorb doxorubicin can reveal ways to improve drug loading and release, which will improve drug delivery. Moreover, by shortening the time needed for adsorption (Ads) and desorption, using EHFA in drug Ads processes can increase energy efficiency. Through comprehending the effect of EHFA on the Ads procedure, researchers can ascertain the ideal circumstances for optimizing drug loading while reducing energy usage. The current work examined the effect of EHFA amplitude on doxorubicin Ads via a bio MOF11 carrier using molecular dynamics (MD) modeling. According to MD data, EHFA was expected to have a significant effect on the atomistic evolution of the proposed drug-MOF11 system. The system's interaction energy (IE) and diffusion coefficient rose from-937.27 kcal/mol and 61.40 nm(2)/ns(2)/ns to-984.08 kcal/mol and 75.16 nm(2)/ns(2)/ns when EHFA changed from 0.01 to 0.05 W/m(2). Increasing EHFA to 0.05 W/m2 2 resulted in a mean square displacement (MSD) parameter of 69.16 & Aring,2. 2 . Therefore, based on the numerical results from this study, it can be said that the doxorubicin drug-MOF11 system changed and atomically evolved when the applied EHFA changes in magnitude.Publication Metadata only A molecular dynamics study of the external heat flux effect on the atomic and thermal behavior of the silica aerogel/ paraffin /CuO nanostructure(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Ren, Jiaxuan; Basem, Ali; Al-Bahrani, Mohammed; Jasim, Dheyaa J.; Al-Rubaye, Amir H.; Salahshour, Soheil; Alizad, A.; Changchun University of Science & Technology; University of Warith Alanbiyaa; Al-Mustaqbal University College; Al-Amarah University College; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American UniversityInvestigating the nanostructure's atomic and thermal properties (TP) might help enhance energy conversion and storage technologies. This is particularly important when considering phase change materials (PCM) and their use in thermal energy storage systems. However, understanding the behavior of nanostructure's atomic and thermal components in response to temperature (Temp) changes is critical, as is improving its heat transfer capacities for a wide range of applications by examining the effect of external heat flux (EHF). As a result, the major goal of this research was to determine the effect of EHF on the atomic and TP of silica aerogel (SA)/ paraffin/CuO nanostructures. This investigation was done using molecular dynamics (MD) simulation and LAMMPS software. To achieve this, a study was undertaken into the effect of EHF of different magnitudes (0.01, 0.02, 0.03, and 0.05 W/m2) on the maximum (Max) density (Dens), velocity (Vel), and Temp, as well as HF, thermal conductivity (TC), and charging and discharging time. The results show that when the EHF increased to 0.05 W/m2, the Max Dens value decreased to 0.0754 atoms per square centimeter. Furthermore, the Max Temp and Vel increased to 1018.82 K and 0.0139/fs, respectively. Increased external heat discharge improved the thermal effectiveness of simulated construction. Increasing the EHF raised the TC and HF to 95.93 W/m2 and 1.93 W/mK, respectively. Finally, the results of this simulation are expected to improve understanding of nanostructure TP and their potential applications in improved energy conversion and storage technologies.Publication Metadata only A numerical study of the effect of variable heat flux on the stability and thermal behavior of SARS-COV-2 structure: A molecular dynamics approach(ELSEVIER, 2024) Xiao, Li; Basem, Ali; Zhang, Yuelei; Jasim, Dheyaa J.; Salahshour, Soheil; Li, Z.; Toghraie, Davood; Wuchang University of Technology; University of Warith Alanbiyaa; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American University; Opole University of Technology; Islamic Azad UniversityOne of the common methods is the molecular dynamics simulation which models the behavior of atoms and molecules. This paper used the molecular dynamics technique to simulate the behavior of SARS-COV-2 virus under variable heat flux conditions. By doing so, it can be observed how the virus structure responded to the changes in external heat flux and how this affected its stability. This paper studied the effect of external heat flux with different amplitudes of 0.1, 0.2, 0.3, and 0.5 W/m 2 on the stability of SARS in an aqueous medium. The present study showed that the implementation of external heat flux to modeled samples significantly affected their physical stability. Numerically, the mean square displacement of system decreased to 0.634 nm 2 by increasing the heat flux inside the computational box. This atomic evolution predicted the stability of target structure increased by heat flux implementation to samples. Physically, this behavior arose from increasing attraction force among various particles inside the SARS-COV-2 structure in the presence of external heat flux. So, we expect this atomic evolution in treatment method design in clinical cases.Publication Metadata only Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Chen, Zhen; Liu, Xiaoning; Basem, Ali; Jasim, Dheyaa J.; Salahshour, Soheil; Esmaeili, Shadi; Xinyang Normal University; University of Warith Alanbiyaa; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American University; Semnan UniversityThis study offered valuable insights into the effect of various porosity ratios on the adsorption efficiency and efficacy of bio-MOF-11 carrier in drug delivery applications. Using molecular dynamics simulation, the effect of porosity on the adsorption of doxorubicin by the bio-MOF-11 carrier was studied. The study investigates the various degrees of porosity, with particular emphasis on 1 %, 2 %, 3 %, and 5 %. The effect of porosity on the adsorption behavior of doxorubicin by bio-MOF-11 carrier was assessed by examining parameters, such as drug adsorption capacity, mean square displacement, diffusion coefficient (DC), and interaction energy (IE). The anticipated results indicate the potential drug delivery performance in the modeled MOF11 structure. The DC within the doxorubicin drug-MOF11 system converged to 78.86 nm2/ns numerically. Moreover, the inherent porosity of pristine MOF11 sample affected the drug transport capabilities of this MOF. This simulation demonstrated that when the porosity within MOF11 raised by 3%, the number of drug particles diffusing into MOF11 increased to 207. MOF11 sample, which was at its optimal state, may be used in several therapeutic processes in clinical cases.