Publications de Wanda Andreoni

Fate of Cadmium and Lead Nitrates in Water

Cadmium, lead, and the nitrate (NO3-) ions rank among the most hazardous water pollutants. Natural sources of these species include cadmium and lead nitrates, which are highly soluble in water. Experimental data on the corresponding aqueous solutions are s ...

American Chemical Society (ACS)2025

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

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

Wanda Andreoni, Fabio Pietrucci

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, natural materials, such as spent-coffee-grains or orange/banana/chestnut pee ...

2021

Mechanical signatures of degradation of the photovoltaic perovskite CH3NH3PbI3 upon water vapor exposure

László Forró, Endre Horvath, Wanda Andreoni, Bálint Náfrádi, Massimo Spina, Ayat Karimi

We report on the mechanical properties of CH3NH3PbI3 photovoltaic perovskite measured by nanoindentation. The Young's modulus (E) of the pristine sample is 20.0 +/- 1.5GPa, while the hardness (H) is 1.0 +/- 0.1GPa. Upon extended exposure to water vapor, bo ...

2017

Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)

Wanda Andreoni, Changru Ma, Fabio Pietrucci

We present Car-Parrinello molecular dynamics simulations-combined with metadynamics-of the reactions accompanying the capture of in an aqueous amine solution. The selected amine is 2-amino-2-methyl-1,3-propanediol, which has been investigated experimentall ...

Springer2016

The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Wanda Andreoni, Christofer Hierold, Fabio Pietrucci

Contact-passivated sensor devices allow one to measure the response of individual ultraclean single-walled carbon nanotubes to 1 ppm NO2, and show that the activation energies for desorption from nanotubes of diameters in the 1.5-3.5 nm range are of the or ...

Amer Inst Physics2016

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

Wanda Andreoni, Fabio Pietrucci

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...

Iop Publishing Ltd2016

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Wanda Andreoni, Changru Ma, Fabio Pietrucci

Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...

Amer Chemical Soc2015

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Wanda Andreoni, Fabio Pietrucci

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015

Capturing CO2 in Monoethanolamine (MEA) Aqueous Solutions: Fingerprints of Carbamate Formation Assessed with First-Principles Simulations

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Chemical absorption in amine aqueous solutions is a widespread technology for postcombustion carbon capture, and a large effort is ongoing to improve their performance. Characterization of the "reactant" and "product" solutions at the microscopic level is ...

Amer Chemical Soc2014