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Browsing by Subject "Molecular dynamics"

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The performance of a C2N membrane for heavy metal ions removal from water under external electric field

Majidi, S.; Erfan-Niya, H.; Azamat, J.; Cruz-Chú, E.R.; Honoré Walther, J. (Elsevier, 2022)

Using molecular dynamic simulations, the performance of carbon nitride (C2N) was studied for the separation of Cu2+ and Hg2+ as heavy metal ions from water. The high porosity of the single layer C2N nanosheet in comparison ...
Prediction of Mycobacterium tuberculosis pyrazinamidase function based on structural stability, physicochemical and geometrical descriptors

Supo-Escalante, R.R.; Médico, A.; Gushiken, E.; Olivos-Ramírez, G.E.; Quispe, Y.; Torres, Fiorella; Zamudio, M.; Antiparra, R.; Mario Amzel, L.; Gilman, Robert Hugh; Sheen Cortavarria, Patricia; Zimic-Peralta, Mirko Juan (Public Library of Science, 2020)

Background: Pyrazinamide is an important drug against the latent stage of tuberculosis and is used in both first- and second-line treatment regimens. Pyrazinamide-susceptibility test usually takes a week to have a diagnosis ...
The separation performance of porous carbon nitride membranes for removal of nitrate and nitrite ions from contaminated aqueous solutions: A molecular dynamics study

Majidi, S.; Erfan-Niya, H.; Azamat, J.; Cruz-Chú, Eduardo R.; Walther, J.H. (Elsevier, 2022)

Two-dimensional nanoporous carbon-based membrane has proved to be a promising reverse osmosis (RO) membrane for contaminated ions separation from water. In this study, molecular dynamics simulations are conducted to assess ...
Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale

Majidi, Sima; Erfan-Niya, Hamid; Azamat, Jafar; Cruz-Chu, Eduardo R.; Walther, Jens Honore (Elsevier, 2022)

A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical ...
Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting Translucency Perspective

Wagemann, E.; Walther, J.H.; Cruz-Chú, E.R.; Zambrano, H.A. (American Chemical Society, 2019)

Nearly frictionless water transport makes carbon nanotubes promising materials for use as conduits in nanofluidic applications. Here, we conduct molecular dynamics simulations of water flow within amorphous silica nanopores ...

Browsing by Subject "Molecular dynamics"

Browsing by Subject "Molecular dynamics"

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