Browsing by Author "Liu, Xinglong"

Now showing 1 - 2 of 2

Citation - WoS: 7
Citation - Scopus: 8
The investigation of Fe3O4 atomic aggregation in a nanochannel in the presence of magnetic field: Effects of nanoparticles distance center of mass, temperature and total energy via molecular dynamics approach
(Elsevier, 2022) Liu, Xinglong; Baleanu, Dumitru; Fagiry, Moram A.; Sajadi, S. Mohammad; Almasri, Radwan A.; Karimipour, Arash; Li, Zhixiong; Ghaemi, Ferial; 56389
The computational procedure was utilized to explain the size effect of Fe3O4 nanoparticles on atomic behavior and phenomena of nanoparticles accumulation in nanochannel of ideal platinum (Pt) and the external magnetic field. Argon (Ar) atoms were considered as the base liquid, and the molecular dynamics procedure was utilized in this investigation. We utilized the Lennard-Jones potential to interact between the particles, whereas the nanochannel and nanoparticles structures were simulated. To compute the atomic manner, the quantities of nanoparticles distance center of mass, and the aggregation duration were presented. The outcomes implied that the nanoparticles size had a significant role in the accumulation. As the nanoparticles' size increased, the accumulation time of nanoparticles reached to 1.29 ns. Also, the outer magnetic field could severly postpone this event. (C) 2021 Published by Elsevier B.V.
Citation - WoS: 4
Citation - Scopus: 4
The Molecular Dynamics study of atomic structure behavior of LL-37 peptide as the antimicrobial agent, derived from the human cathelicidin, inside a nano domain filled by the aqueous environment
(Elsevier, 2022) Baleanu, Dumitru; Othman, Ahmad Razi; Abu-Hamdeh, Nidal H.; Abusorrah, Abdullah M.; Karimipour, Arash; Li, Zhixiong; Baleanu, Dumitru; 56389
The LL-37 peptide is an antimicrobial agent derived from human cathelicidin. In addition to their antimicrobial properties, these peptides can activate the immune system through various mechanisms and contribute to autoimmune diseases. In the current study, we describe the atomic behavior of this protein in an aqueous environment inside of metallic nanochannel (Fe nanochannel). For this purpose, Molecular Dynamics (MD) approach was implemented in equilibrium conditions. A Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used in this computational study. Computationally, the various atoms interaction described by Universal Force Field (UFF), TIP4P, and Embedded Atom Model (EAM). Furthermore, physical factors like potential energy, temperature, Radial Distribution Function (RDF), density/velocity/temperature profiles, and protein volume were calculated for atomic behavior description of the LL-37 protein-water system. MD outputs indicated the atomic stability of protein structure in an aqueous environment inside metallic nanochannels. Numerically, the LL-37 protein volume changes from 3906.81 angstrom(3) to 3900.11 angstrom(3) value after t= 10 ns. Also, the maximum density and velocity/temperature profiles reach 0.0225 atoms/angstrom(3) and 0.0124 angstrom/fs/435.22 K (respectively), values detected in the initial/final and middle bins MD box. (C) 2021 Elsevier B.V. All rights reserved.