Selecting XFEL single-particle snapshots by geometric machine learning

Autor: Eduardo R. Cruz-Chú, Ahmad Hosseinizadeh, Ghoncheh Mashayekhi, Russell Fung, Abbas Ourmazd, Peter Schwander

Publikováno v: Structural Dynamics, Vol 8, Iss 1, Pp 014701-014701-12 (2021)

A promising new route for structural biology is single-particle imaging with an X-ray Free-Electron Laser (XFEL). This method has the advantage that the samples do not require crystallization and can be examined at room temperature. However, high-res

Externí odkaz: https://doaj.org/article/09feda71aae04dfe9ac8877f08e6d642

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations

Autor: Jafar Azamat, Hamid Erfan-Niya, Jens Honore Walther, Eduardo R. Cruz-Chú, Sima Majidi

Publikováno v: Majidi, S, Erfan-Niya, H, Azamat, J, Cruz-Chú, E R & Walther, J H 2021, ' Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations ', Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol. 125, pp. 12254−12263 . https://doi.org/10.1021/acs.jpcb.1c06617

Carbon-based nanosheet membranes with functionalized pores have great potential as water treatment membranes. In this study, the separation of Hg2+ and Cu2+ as heavy metal ions from aqueous solutions using a functionalized γ-graphyne-1 nanosheet mem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21e78a163680de0c7cd1d63ec742b30b
https://doi.org/10.1021/acs.jpcb.1c06617

The separation performance of porous carbon nitride membranes for removal of nitrate and nitrite ions from contaminated aqueous solutions: A molecular dynamics study

Autor: Sima Majidi, Hamid Erfan-Niya, Jafar Azamat, Eduardo R. Cruz-Chú, Jens Honoré Walther

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 the performance of C2N and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4ef1616117c44e7b4ad7afeb0f66c50
https://hdl.handle.net/20.500.12866/12551

Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale

Autor: Sima Majidi, Hamid Erfan-Niya, Jafar Azamat, Eduardo R. Cruz-Chú, Jens Honoré Walther

Publikováno v: Journal of Molecular Graphics and Modelling. 118:108337

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 importance as it represents

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b61f1334640f797f20fa0631906e787c
https://doi.org/10.1016/j.jmgm.2022.108337

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

Autor: Gonzalo J. Villegas-Rodríguez, Nicola M. Pugno, Eduardo R. Cruz-Chú, Tobias Jäger, Frauke Gräter, Konstantinos Gkagkas, Luca Valentini

Publikováno v: npj Computational Materials
npj Computational Materials, Vol 6, Iss 1, Pp 1-11 (2020)

Nanocomposites built from polymers and carbon nanotubes (CNTs) are a promising class of materials. Computer modeling can provide nanoscale views of the polymer–CNT interface, which are much needed to foster the manufacturing and development of such

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2977ef7198a0ef1ef4fd8d5854b76f89
https://hdl.handle.net/11391/1481324