QUANTUMGRAIN

Quantum Chemistry on Interstellar Grains
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Our latest NEWS

Water formation on interstellar silicates: the role of Fe2+/H2 interactions in the O + H2 → H2O reaction

Water formation by reaction of H2 and O on silicate surfaces as a first step towards generation of interstellar ice mantles is possible thanks to the activation of H2 due to interacting with Fe2+ ions and accelerated by quantum tunnelling effects

Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles

Sulphur depletion is a long-standing problem in the astrochemical community and computational studies can help in discovering the behaviour of S-bearing species. The first step is understanding what happens to gas phase species when they adsorb on the grains, a phenomenon described by the binding energies.

Acetaldehyde binding energies: a coupled experimental and theoretical study

This is a combined experimental and computational work focused on measuring and calculating binding energies of acetaldehyde, clarify how to reconcile theoretical BEs and experimental TPD data and finally to give astrochemical implications based on the previous points.

Binding energy a defining factor for the adsorption of interstellar complex organic molecules on water ices

Theoretical calculations shed light on the adsorption of some of the most common interstellar complex organic molecules on a crystalline water ice surface, underlining the contribution of dispersive forces in accurately describing the interactions in the adsorbate/ice systems.

QUANTUMGRAIN: co-organizor of the International congress “Chemical Processes in Solar-type Star-Forming regions”

In the context of the AstroChemical Origins (ACO ITN H2020 project, http://www.aco-itn.org)]http://www.aco-itn.org  , the DOC ERC (https://doc.osug.fr/), the SIRC ANR (https://francoisdulieu.wixsite.com/sirc-anr) and the ERC QuantumGrain project (https://www.quantumgrain.eu/), we are organizing a conference entitled «Chemical Processes in Solar-type Star-Forming Regions», in Toulouse, France, 5-9th of June 2023.

And the 2022 ACS Astrochemistry Outstanding Dissertation Award 🏆 goes to…

The recipient of the 2022 ACS Astrochemistry Outstanding Dissertation Award is our group member and PostDoctoral researcher Dr. Joan Enrique-Romero for his PhD thesis dissertation entitled «Surface chemistry of molecules of astrophysical interest: theory and simulations» (link).

The Royal Spanish Society of Chemistry (RSEQ) awards Albert Rimola with one of the «Premio Joven Investigador 2022»

The «Real Sociedad Española de Quimica» (RSEQ) has awarded our PI Albert Rimola with one of the «PREMIO JOVEN INVESTIGADOR – MODALIDAD «Líder de Grupo» 2022 in recognition of his scientific and academic career. Congratulations Albert! Find more information in the RSEQ web page.

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

Jesús A. Luque-Urrutia

Postdoctoral Researcher

I obtained my Ph. D. in Chemistry from University of Girona. My research focused on Green Chemistry, involving water oxidation catalysis, gas recycling, and nanostructures such as fullerenes, to lessen the burden of humanity’s consumption for our planet. Currently, I aim to research on the molecular chemistry occurring in space within the QuantumGrain team at UAB.

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 Torino and enrolled at the beginning of December 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 calculating the binding energies of sulphur containing species with interstellar ice models. I am in cotutelle with Prof. Piero Ugliengo  from Univ. 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.

 

Dr. Joan Enrique-Romero

Postdoctoral Researcher

I did a double bachelor on Physics and Chemistry and in Astrophysics at UAB. I defended a thesis on Astrochemistry using computational chemistry methods. I am finishing my PhD in which I use computational chemistry methods to study interstellar grain surface-related like radical-radical chemistry and reaction energy dissipation. I am in cotutelle with Prof. Cecilia Ceccarelli (Univ. Grenoble Alpes) as part of the ERC DOC.

Stefano Ferrero

PhD Student

I am Italian, born near Turin. I studied Chemistry in both my bachelor and master degree I have always been very interested in physical chemistry with a particular penchant for computational chemistry, modeling and theoretical aspects. My PhD aim is to study chemical processes on interstellar ice models using Density Functional Theory calculations and Ab inito molecular dynamics techniques. I am part of the ITN ACO project.

 

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.

 

Joan Enrique-Romero

PhD Student

I did a double bachelor on Physics and Chemistry and in Astrophysics at UAB. I defended a thesis on Astrochemistry using computational chemistry methods. I am finishing my PhD in which I use computational chemistry methods to study interstellar grain surface-related like radical-radical chemistry and reaction energy dissipation. I am in cotutelle with Prof. Cecilia Ceccarelli (Univ. Grenoble Alpes) as part of the ERC DOC.

Jessica Perrero

PhD Student

Mastered in Chemistry at the University of Torino and enrolled at the beginning of December 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 calculating the binding energies of sulphur containing species with interstellar ice models. I am in cotutelle with Prof. Piero Ugliengo  from Univ. Turin. 

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.

Jesús A. Luque-Urrutia

Postdoctoral Researcher

I obtained my Ph. D. in Chemistry from University of Granada. My research focused on Green Chemistry, involving water oxidation catalysis, gas recycling, and nanostructures such as fullerenes, to lessen the burden of humanity’s consumption for our planet. Currently, I aim to research on the molecular chemistry occurring in space within the QuantumGrain team at UAB.

Stefano Ferrero

PhD Student

I am Italian, born near Turin. I studied Chemistry in both my bachelor and master degree I have always been very interested in physical chemistry with a particular penchant for computational chemistry, modeling and theoretical aspects. My PhD aim is to study chemical processes on interstellar ice models using Density Functional Theory calculations and Ab inito molecular dynamics techniques. I am part of the ITN ACO project.

 

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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