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Wanda Andreoni

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Related publications (22)

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

Wanda Andreoni, Fabio Pietrucci, Changru Ma

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

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...

2012

Adsorption of low-molecular-weight molecules on the surface of a sodium smectite clay: an ab initio study

John Christopher Plummer, Wanda Andreoni, Pascal Clausen, Alessandro Curioni

We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...

2009

Data mining for materials: Computational experiments with AB compounds

Wanda Andreoni

Machine learning is a broad discipline that comprises a variety of techniques for extracting meaningful information and patterns from data. It draws on knowledge and "know-how" from various scientific areas such as statistics, graph theory, linear algebra, ...

2012

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Wanda Andreoni, Fabio Pietrucci

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

Amer Chemical Soc2012

Fate of Cadmium and Lead Nitrates in Water

Wanda Andreoni

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

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

Wanda Andreoni, Fabio Pietrucci

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...

Amer Chemical Soc2014

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

Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Wanda Andreoni, Fabio Pietrucci

Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, ...

2011

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

Fabio Pietrucci, Wanda Andreoni

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

CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

Wanda Andreoni, Fabio Pietrucci, Guido Gerra

We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2X2) to (2X1) transition of the Te-terminated (001) surface is found to involve a "c(2X2) + (2X1)" intermediate, consistent with experiment, and crossing of simil ...

AIP American Institute of Physics2010

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

Fabio Pietrucci, Wanda Andreoni

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

The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Wanda Andreoni, Fabio Pietrucci

Understanding the fundamental reactions accompanying the capture of carbon dioxide in amine solutions is critical for the design of high-performance solvents and requires an accurate modeling of the solute-solvent interaction. As a first step toward this g ...

Amer Chemical Soc2013

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

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

László Forró, Bálint Náfrádi, Endre Horvath, Wanda Andreoni, 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

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

Wanda Andreoni, Fabio Pietrucci

The top-down formation of a fullerene from a graphene flake is investigated via extensive ab initio molecular dynamics simulations in the range 300-3000 K, accelerated by metadynamics. Topological (SPRINT) coordinates are used to ensure a prejudice-free ex ...

Amer Chemical Soc2014

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, Fabio Pietrucci, Changru Ma

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

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configurations ...

Amer Chemical Soc2013

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

Wanda Andreoni, 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