QUANTUMGRAIN

Quantum Chemistry on Interstellar Grains
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QUANTUMGRAIN WORKSHOP: Emerging Horizons in the Chemistry of the Universe

I the context of the ERC QuantumGrain project, we are organizing a conference entitled Emerging Horizons in the Chemistry of the Universe, in Barcelona 9th-12th June 2024.

Details of the workshop will be announced soon but please schedule the workshop in advance!

More information can be found here: https://workshop.quantumgrain.eu/

Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces

POLYCLEAVER: a new software to automatically generate stoichiometric and non-polar surface slab models for ionic complex solid-state systems.

Mechanical properties of minerals in lunar and HED meteorites from nanoindentation testing: Implications for space mining

The nanoindentation technique was used to determine mechanical and elemental properties of lunar meteorites.

Theoretical modelling of the adsorption of neutral and charged sulphur-bearing species on to olivine nanoclusters

Sulphur depletion observed in dense molecular clouds raises questions about the fate of sulphur once it is adsorbed on the surface of dust grains. At this purpose, the adsorption of both neutral and charged S-bearing species on olivine nanoclusters is investigated. Our simulations highlight a strong interaction between S-bearing species and the mineral, especially between sulphur and iron atoms.

Olivine-catalyzed glycolaldehyde and sugar synthesis under aqueous conditions: Application to prebiotic chemistry

A synergistic experimental and theoretical approach reveal that silicate surfaces present attractive catalytic properties to synthesis sugars through the formose reaction under prebiotic conditions.

Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study

The fundamental differences between gas-phase and grain-surface chemistry is highlighted by simulating the formation routes of representative iCOMs occurring within these two scenarios.

Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments

True catalysis in space! Simulations indicate that methanol can form through Fischer-Tropsch synthesis in astrophysical environments by single atom Fe on silica. Fundamental and aplied knowledge at once!.

Synthesis of urea on the surface of interstellar water ice clusters. A quantum chemical study

Amides, such as urea, are key molecules in prebiotic chemistry because they possess the C-N bond, which is also found in amino acids and nucleobases. Urea has been detected in a few sources in the interstellar medium, raising questions about its synthesis. We characterized various formation mechanisms on the icy mantles of dust grains. We found that presence of icy surfaces is crucial, as they act as reactant concentrators and likely play the role of third body.

Project

The Universe is molecularly rich, comprising from the simplest molecule, to complex organic molecules and biomolecules. The physical phases involved in a Solar-type planetary system formation go hand-in-hand with an increase in molecular complexity, which is ultimately connected with the origin of life. Interstellar (IS) grains play a key role in this chemical evolution as they provide surfaces where key chemical reactions occur.

The IS grain chemistry is not fully understood yet. Spectroscopic astronomical observations combined with astrochemical modelling and laboratory experiments have dedicated great efforts to this end but they are still severally limited at reproducing, characterizing and, ultimately, understanding truly existing IS surface reactions.

The QUANTUMGRAIN project aims to overcome such limitations by adopting a fourth approach: new state-of-the-art quantum chemistry simulations. These simulations will provide unique, unprecedented information at a molecular level of the physico-chemical processes occurring in IS surface reactions, with the final objective to fully unveil the actual chemistry on IS grains.

To achieve this objective QUANTUMGRAIN is based on three pillars:

1. Construction of realistic atombased structural models for IS grains to characterize their structural, energetic and spectroscopic features

2. Molecular simulation of crucial “on-grain” reactions (formation of simple molecules, complex organic molecules and biomolecules) to disentangle the most favourable mechanisms

3. Assessment of the actual role of IS grains in each reaction (catalyst? concentrator? third body?) to know why their presence is fundamental.

Our ambition is to have a complete, accurate molecular description of the different elementary physicochemical steps involved in IS surface reactions, with the ultimate goal to definitely unveil in a comprehensive way the IS grain chemistry.

QUANTUMGRAIN will shed new light on dust grain chemistry overcoming the limitations of current methodologies.

 

Team

Dr. Eric Mates-Torres

Postdoctoral Researcher

I graduated in Nanoscience at UAB, where I worked under the supervision of Profs. Lledós and Maréchal to study artificial metalloenzymes for catalysis. I then moved to Ireland to pursue a PhD under the supervision of Prof. García-Melchor at Trinity College Dublin, focusing on the development of photo- and electrocatalysts for sustainable energy applications. I am applying this knowledge to untangle the presence of biomolecules on the surfaces of comets and meteorites.

 

Dr. Gerard Pareras-Niell

Postdoctoral Researcher

I received my Ph.D. in chemistry from the University College Cork in Ireland. During my time as a Ph.D. candidate my research was focused on the study of Metal-Organic Frameworks as catalysts by means of computational chemistry methods. I recently joined as a postdoctoral researcher the Quantumgrain team where I will focus my research on studying catalytic procedures over potential astrocatalyst systems.

 

Jessica Perrero

PhD Student

Mastered in Chemistry at the University of Turin and enrolled in December 2020 in the QuantumGrain project. Passionate about astrochemistry and in particular sulphur chemistry since day one of my master degree. The aim of my thesis is computing the adsorption and reactivity of sulphur containing species with interstellar ices and mineral  models. I am in cotutelle with Prof. Piero Ugliengo from University of Turin. 

Andreha Gelli

PhD Student

I graduated in Theoretical Chemistry and Computational Modelling (TCCM) at the University of Perugia. I spent five months at UAB working on my master thesis focused on reactivity involving water ice mantles covering interstellar dust. I joined the Quantumgrain group for my PhD in cotutelle with Prof. Silvia Casassa from University of Turin. The focus of my thesis is to develop computational methodologies for the study of chemical processes, particularly in the field of grain surface astrochemistry. 

   

Dr. Albert Rimola

Principal Investigator

I received my Ph.D. in Theoretical and Computational Chemistry  from UAB. I continued as postdoctoral researcher at the University of Torino focusing on the simulation of the interactions and reactivity of biomolecules with inorganic biomaterials. I returned to UAB where I am now a senior researcher. My current research line focuses on the computational simulation of the primordial chemical evolution. 

Berta Martínez-Bachs

PhD Student

I studied a double bachelor degree in Physics and Chemistry at Universitat Autònoma de Barcelona (UAB). I mastered in Chemistry at the same university and the aim of my thesis was the calculation of binding energies of nitrogen containing species on interstellar ice models. My PhD is focussed in the study of chemical processes involving nitrogen bearing species on insterstellar ice models using computational chemistry methods.

 

Harjasnoor Kakkar

PhD Student

Hailing from Punjab, India, I received my Bachelor’s and Master’s degrees in chemistry from the Indian Institute of Science Education and Research Mohali. My master’s thesis was aimed at computational studies and matrix isolation FT-IR spectroscopy of succinimide radicals. Venturing into astrochemistry, the current focus of my PhD is to investigate the binding energies of complex organic molecules on interstellar ice models.

 

Niccolò Bancone

PhD Student

I graduated in Chemistry under the supervision of Prof. Marta Corno in Turin and during my master I spent two months at UAB in Quantumgrain group of Prof. Albert Rimola. Then I joined the same group for a PhD in cotutelle with Prof. Marta Corno. I’m focusing on the investigation of prebiotic processes taking place at the surfaces of interstellar ices by means of Density Functional Theory simulations.

 


Vittorio Bariosco

PhD Student

I completed my Master in Chemistry at the University of Turin, conducting my thesis within both the CRYSTAL group and an Erasmus project at Humboldt University in Berlin. Later, I joined the QuantumGrain group as a cotutelle student with Prof. Piero Ugliengo. My research interests revolve around exploring binding energy distribution, reactivity, and diffusion barriers for molecules extending beyond the second period.

 


Dr. Albert Rimola

Principal Investigator

I received my Ph.D. in Theoretical and Computational Chemistry  from UAB. I continued as postdoctoral researcher at the University of Torino focusing on the simulation of the interactions and reactivity of biomolecules with inorganic biomaterials. I returned to UAB where I am now a senior researcher. My current research line focuses on the computational simulation of the primordial chemical evolution. 

 

Berta Martínez-Bachs

PhD Student

I studied a double bachelor degree in Physics and Chemistry at Universitat Autònoma de Barcelona (UAB). I mastered in Chemistry at the same university and the aim of my thesis was the calculation of binding energies of nitrogen containing species on interstellar ice models. My PhD is focussed in the study of chemical processes involving nitrogen bearing species on insterstellar ice models using computational chemistry methods.

 

Jessica Perrero

PhD Student

Mastered in Chemistry at the University of Turin and enrolled in December 2020 in the QuantumGrain project. Passionate about astrochemistry and in particular sulphur chemistry since day one of master’s degree. The aim of my thesis is computing the adsorption and reactivity of sulphur containing species with interstellar ices and mineral  models. I am in cotutelle with Prof. Piero Ugliengo from University of Turin.

Andreha Gelli

PhD Student

I graduated in Theoretical Chemistry and Computational Modelling (TCCM) at the University of Perugia. I spent five months at UAB working on my master thesis focused on reactivity involving water ice mantles covering interstellar dust. I joined the Quantumgrain group for my PhD in cotutelle with Prof. Silvia Casassa from University of Turin. The focus of my thesis is to develop computational methodologies for the study of chemical processes, particularly in the field of grain surface astrochemistry. 

   

Dr. Eric Mates-Torres

Postdoctoral Researcher

I graduated in Nanoscience at UAB, where I worked under the supervision of Profs. Lledós and Maréchal to study artificial metalloenzymes for catalysis. I then moved to Ireland to pursue a PhD under the supervision of Prof. García-Melchor at Trinity College Dublin, focusing on the development of photo- and electrocatalysts for sustainable energy applications. I am applying this knowledge to untangle the presence of biomolecules on the surfaces of comets and meteorites.

 

Harjasnoor Kakkar

PhD Student

Hailing from Punjab, India, I received my Bachelor’s and Master’s degrees in chemistry from the Indian Institute of Science Education and Research Mohali. My master’s thesis was aimed at computational studies and matrix isolation FT-IR spectroscopy of succinimide radicals. Venturing into astrochemistry, the current focus of my PhD is to investigate the binding energies of complex organic molecules on interstellar ice models.

 

Dr. Gerard Pareras-Niell

Postdoctoral Researcher

I received my Ph.D. in chemistry from the University College Cork in Ireland. During my time as a Ph.D. candidate my research was focused on the study of Metal-Organic Frameworks as catalysts by means of computational chemistry methods. I recently joined as a postdoctoral researcher the Quantumgrain team where I will focus my research on studying catalytic procedures over potential astrocatalyst systems.

 

Niccolò Bancone

PhD Student

I graduated in Chemistry under the supervision of Prof. Marta Corno in Turin and during my master I spent two months at UAB in Quantumgrain group of Prof. Albert Rimola. Then I joined the same group for a PhD in cotutelle with Prof. Marta Corno. I’m focusing on the investigation of prebiotic processes taking place at the surfaces of interstellar ices by means of Density Functional Theory simulations.

 


Vittorio Bariosco

PhD Student

I completed my Master in Chemistry at the University of Turin, conducting my thesis within both the CRYSTAL group and an Erasmus project at Humboldt University in Berlin. Later, I joined the QuantumGrain group as a cotutelle student with Prof. Piero Ugliengo. My research interests revolve around exploring binding energy distribution, reactivity, and diffusion barriers for molecules extending beyond the second period.

 


Funding

This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 865657) for the project “Quantum Chemistry on Interstellar Grains” (QUANTUMGRAIN).

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