Molecular dynamics simulation of carbon molecular sieve preparation for air separation

Yaghoobpour, Elham; Ahmadpour, Ali; Farhadian, Nafiseh; Shariaty-Niassar, Mojtaba

doi:10.1007/s11814-014-0250-9

Cited by 5 publications

(2 citation statements)

References 44 publications

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“…This step runs for the second time using a Fe 3 O 4 NP coated with gold. Thus, the material under the gold surface is considered in the interaction potential due to its cut-off distance [ 29 ]. It is noteworthy that in this computational study, the spheral-shape NPs are used.…”

Section: Molecular Dynamic Modelsmentioning

confidence: 99%

Optimal Magnetic Field for Crossing Super-Para-Magnetic Nanoparticles through the Brain Blood Barrier: A Computational Approach

et al. 2016

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This paper scrutinizes the magnetic field effect to deliver the superparamagnetic nanoparticles (SPMNs) through the Blood Brain Barrier (BBB). Herein we study the interaction between the nanoparticle (NP) and BBB membrane using Molecular Dynamic (MD) techniques. The MD model is used to enhance our understanding of the dynamic behavior of SPMNs crossing the endothelial cells in the presence of a gradient magnetic field. Actuation of NPs under weak magnetic field offers the great advantage of a non-invasive drug delivery without the risk of causing injury to the brain. Furthermore, a weak magnetic portable stimulator can be developed using low complexity prototyping techniques. Based on MD simulation results in this paper, SPMNs can cross the cell membrane while experiencing very weak mechanical forces in the range of pN. This study also derives guidelines for the design of the SPMNs dedicated to crossing the BBB using external magnetic fields.

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Section: Molecular Dynamic Modelsmentioning

confidence: 99%

Optimal Magnetic Field for Crossing Super-Para-Magnetic Nanoparticles through the Brain Blood Barrier: A Computational Approach

et al. 2016

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“…We calculated local and global reactivity indices, Fukui indices, energies and functional forms of boundary orbitals of the DOX molecule. Raman spectrum gave us information about its functional groups, modes and vibration types [13,14]; ref. SI2.…”

Section: Introductionmentioning

confidence: 99%

Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions

López-Chávez¹,

Garcia-Quiroz²,

Santiago-Jiménez

et al. 2021

MRS Advances

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We are presenting results based on the density-functional theory, DFT, in order to obtain stable structures of the doxorubicin molecule that may lead for healthier ways to inhibit cancer cells for humans. We obtained several electrochemical properties; such as electronic affinity, chemical potential, chemical hardness, electrophilicity index, and ionization potential. The maximum reactivity zone of a molecule is obtained founding its HOMO-LUMO boundary molecular orbitals and reactive sites were determined by Fukui indices. The distribution of electric charges and Mulliken population were obtained to determine areas and sites with excess or deficit of electrons. The Raman spectrum was theoretically obtained. The information presented would be very useful for possible new anticancer drugs.

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Optimization design research of air flow distribution in vertical radial flow adsorbers

Wang

et al. 2018

Korean J. Chem. Eng.

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Molecular dynamics simulation of carbon molecular sieve preparation for air separation

Cited by 5 publications

References 44 publications

Optimal Magnetic Field for Crossing Super-Para-Magnetic Nanoparticles through the Brain Blood Barrier: A Computational Approach

Optimal Magnetic Field for Crossing Super-Para-Magnetic Nanoparticles through the Brain Blood Barrier: A Computational Approach

Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions

Optimization design research of air flow distribution in vertical radial flow adsorbers

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