QUANTUMGRAIN

Quantum Chemistry on Interstellar Grains
Latest WorkAbout Us

Our latest activities

QuantumGrain participates in the ICCSA 2021 Conference

The group has participated in the International Conference on Computational Science and its Application held in Cagliari 13-16 September.

Two of our members, Berta Martínez-Bachs and Jessica Perrero, gave a talk about their latest work.

Formation of insterstellar formamide: clash between gas-phase and on-grain synthetic routes

Formamide formation through the reaction of NH2 with H2CO, the main synthetic route in the gas-phase, has been computed on interstellar water ice surfaces, indicating that the ice stabilizes the intermediate rather than the product.

Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains

By accounting for the rate constants of the different elementary physico-chemical steps (diffusion, chemical reactions and desorption) we have identified that formation of acetaldehyde on water icy mantles is not so favourable as it is normally assumed.

Adsorption of sulphur-bearing species on interstellar ices: a hint in sulphur chemistry

Quantum chemical calculations help us investigating the adsorption of S-bearing species on a crystalline water ice model, highlighting the importance of dispersive forces in determining the strenght of their interaction.

True heterogeneous catalysis in space. Chondritic meteorites catalyse Fischer-Tropsch-type reactions

We have found by experimental means that surfaces of chondritic meteorites catalyse Fischer-Tropsch (FT) reactions. By feeding the meteoritic samples with H2 and CO gases the typical FT products have been identified.

QuantumGrain participates in the ACO-DOC Congress

The group has participated in the ACO-DOC congress entitled «Chemical processes in Solar-type star forming regions» which was held in Torino 13-17 September 2021. It’s been a honor to attend this excellent conference. Meeting with friends and discussing with colleagues after this long time has been a real pleasure!

QuantumGrain participates (and gives lessons) in the 2nd ACO network school

QuantumGrain has attended the 2nd ACO network school which was held in Padova (12-16 July 2021), where our PI gave a beautiful lesson on theoretical calculations for astronomers. Fruitful (and funny) time with great young (and not so young) scientists!

Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization

The structural, energetic, and vibrational properties of bulk and surfaces of Fe2NiP Schrebersite, a P-containing mineral found in meteorites, have been characterized computationally.

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 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.

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).

  

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.

 

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.

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.

 

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.

 

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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