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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/
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.
Oort cloud perturbations as a source of hyperbolic Earth impactors
Our latest research focuses on the analysis of an unusual grazing meteor, FH1, detected by the Finnish Fireball Network in October 2022. The meteoroid, with cm-sized dimensions, exhibited an inbound hyperbolic orbit and asteroidal consistency. Our findings suggest that FH1 is more likely a perturbed Oort cloud object than an interstellar interloper, given its orbital plane’s alignment with the ecliptic and proximity to the parabolic velocity limit.
Formation of interstellar complex organic molecules on water-rich ices triggered by atomic carbon freezing
Atomic carbon gets chemisorbed with a water molecule when lands on water ice surfaces. The formed species can easily react with open-shell species, opening new synthetic paths towards forming interstellar complex organic molecules.
Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study
Thanks to their acid-bases features, silicate surfaces can efficiently activate the chemical bonds of HCN and favor the formation of nucleophilic CN- species, hence triggering the prebiotic polymerization of HCN to nucleobases in astronomical environments.
Quantum mechanical modelling of the grain-surface formation of acetaldehyde on H2O:CO dirty ice surfaces
The focus is on acetaldehyde formation on the surface of a H2O:CO dirty ice, through the reaction of CH3 with an icy CO molecule of the surface, followed by a hydrogenation of the acetyl so formed. We suggest that this path is not the most favourable one, and gas phase synthesis is likely responsible for the majority of the acetaldehyde observed in the ISM.
Computational Study on the Water Corrosion Process at Schreibersite (Fe2NiP) Surfaces: from Phosphide to Phosphates
Periodic quantum mechanical simulations shed light on the reactive adsorption of water on low stable surfaces of Schreibersite (Fe2NiP), which give rise to the transformation of surface phosphide in phosphite and phosphate forms.
Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations
Atomic carbon gets chemisorbed with a CO molecule when lands on water ice surfaces. The formed species can easily be hydrogenated forming ketene (H2CCO), a key species towards molecular complexity as shown in this work when reacting with open-shell species (atoms and radicals)
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
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.
Eloy Peña-Asensio
PhD Student
Originally from Cartagena, Murcia. I studied Aerospace Engineering at UPM, master in Space Sciences at UPC and master in Astrophysics at UAB. Two years experience analysing meteors at Institue of Space Science (CSIC-IEEC). My PhD is focused on computational quantum simulation of physicochemical properties of meteorites and extraterrestrial materials lab analysis. My thesis is co-directed by Prof. Josep M. Trigo-Rodríguez from ICE (CSIC-IEEC).
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 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.
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.
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.
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. 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.
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.
Eloy Peña-Asensio
PhD Student
Originally from Cartagena, Murcia. I studied Aerospace Engineering at UPM, master in Space Sciences at UPC and master in Astrophysics at UAB. Two years experience analysing meteors at Institue of Space Science (IEEC-CSIC). My PhD is focused on computational quantum simulation of physicochemical properties of meteorites and extraterrestrial materials lab analysis. My thesis is co-directed by Josep Maria Trigo-Rodríguez from ICE.
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.
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.
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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