Fabio Pietrucci

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

Fabio Pietrucci, Michele Ceriotti

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

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

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

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

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, Christofer Hierold

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

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

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

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?

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

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

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

Wanda Andreoni, Fabio Pietrucci, Riccardo Ciaglia

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

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

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

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Alessandro Curioni, Fabio Pietrucci

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

Amer Chemical Soc2014

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Wanda Andreoni, Alessandro Curioni, Fabio Pietrucci

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

Structural cluster analysis of chemical reactions in solution

We introduce a simple and general approach to the problem of clustering structures from atomic trajectories of chemical reactions in solution. By considering distance metrics which are invariant under permutation of identical atoms or molecules, we demonst ...

Amer Inst Physics2013

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

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

Mapping the Native Conformational Ensemble of Proteins from a Combination of Simulations and Experiments: New Insight into the src-SH3 Domain

The biological function of a protein is strongly tied to the ensemble of three-dimensional conformations populated at physiological temperature, and dynamically transforming into each other. Experimental techniques such as nuclear magnetic resonance spectr ...

Amer Chemical Soc2013

Nucleation Process of a Fibril Precursor in the C-Terminal Segment of Amyloid-beta

By extended atomistic simulations in explicit solvent and bias-exchange metadynamics, we study the aggregation process of 18 chains of the C-terminal segment of amyloid-beta, an intrinsically disordered protein involved in Alzheimer's disease and prone to ...

Amer Physical Soc2013

METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

We present a new computational tool, METAGUI, which extends the VMD program with a graphical user interface that allows constructing a thermodynamic and kinetic model of a given process simulated by large-scale molecular dynamics. The tool is specially des ...

2012

Multidimensional View of Amyloid Fibril Nucleation in Atomistic Detail