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

2021 ◽  
Author(s):  
Sima Majidi ◽  
Hamid Erfan-Niya ◽  
Jafar Azamat ◽  
Eduardo R. Cruz-Chú ◽  
Jens Honore Walther
Keyword(s):  
Heavy Metals ◽  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Efficient Removal ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

scholarly journals How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations

2021 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Water Pollution ◽  
Heavy Metals ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Human Health ◽  
Water Sources ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

Water pollution by heavy metals is of increasing concern due to its devastating effects on the environment and on human health. For the removal of heavy metals from water sources,...

scholarly journals How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

2020 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Heavy Metals ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Sources ◽  
Ab Initio Molecular Dynamics ◽  
Modeling And Simulations ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

Heavy metals are captured by hemicellulose from water: modeling and simulations. Classical and ab initio molecular dynamics aided by metadynamics. Relevant to the understanding of removal of heavy metals from water sources with natural materials, e.g. spent coffee grains.

scholarly journals How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

2020 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Heavy Metals ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Sources ◽  
Ab Initio Molecular Dynamics ◽  
Modeling And Simulations ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

Heavy metals are captured by hemicellulose from water: modeling and simulations. Classical and ab initio molecular dynamics aided by metadynamics. Relevant to the understanding of removal of heavy metals from water sources with natural materials, e.g. spent coffee grains.

UNDERSTANDING DIFFERENT LCST LEVELS OF POLY(N-ALKYLACRYLAMIDE)S BY MOLECULAR DYNAMICS SIMULATIONS AND QUANTUM MECHANICS CALCULATIONS

2011 ◽  
Vol 10 (03) ◽  
pp. 359-370 ◽  
Author(s):  
JUAN PANG ◽  
HU YANG ◽  
JING MA ◽  
RONGSHI CHENG
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Steric Effect ◽  
Conformational Transition ◽  
Methyl Group ◽  
Branched Chain ◽  
Dynamics Simulations ◽  
Different Levels

Poly(N-alkylacrylamide) is a group of thermo-sensitive polymers that include poly (N-isopropylacrylamide), poly(N-n-propylacrylamide), poly(N-isopropylmethacryl-amide), and so on. The polymers exhibit different levels of lower critical solution temperatures (LCST) in aqueous solutions. In this article, their monomers and oligomers with 10 repeating units are selected, respectively, to demonstrate the cause of different LCST levels of the polymers in aqueous solutions using molecular dynamics simulations and quantum mechanics calculations. The monomers have functional groups of different steric volume that greatly affect the conformational transition of chains and LCST levels of the polymers. A branched chain of N-propyl group in N-isopropylacrylamide and an additional methyl group at α-carbon in N-isopropylmethacrylamide both increase the steric effect, making it more difficult for monomers to draw closer and resulting in higher LCST levels of the polymers. In addition, the simulated results from their corresponding oligomers exhibit the similar trend to those from the monomers.

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

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