QUANTUMGRAIN

Quantum Chemistry on Interstellar Grains
Latest WorkAbout Us

Our latest activities

We are hiring! One PhD position is available

We are opening a PhD position with the objectives to simulate by means of computational chemistry and molecular modelling processes occurring on the surfaces of cometary and meteoritic grains, in particular those that lead to the formation of astrochemcially-relevant molecules.

Anomalous microwave emission at the water/silicate interfaces

Molecular simulations suggest that silicate nanoclusters with water either molecularly adsorbed or dissociated forming SiOH groups can be the responsible of the anomalous microwave emission (AME).

H2 formation on water icy grains: ready, steady, go!

Ab initio molecular dynamics simulations show that the reaction of energy released by the H2 formation by H + H coupling is in part quickly absorbed by the ice surface, the remaining energy being used to promote H2 desorption.

New 3D-FireTOC software for meteor detection

We have developed a software tool that allows to reconstruct the orbits of meteoroids reaching the Earth’s atmosphere. Keep reading for a detailed explanation! And find the link of the paper here.

Proto-silicate nanocluster aggregation

Solid-state computational simulations reveal that aggregation of nanosized proto-silicates can result with the formation of silicates that present physico-chemical features of those present in the diffuse interstellar medium.

HCO+ on interstellar negative grains

Quantum chemical simulations indicate that adsorption of HCO+ on water ices trapping electrons spontaneously forms HCO, the energy of which can potentially lead to form H+CO

Surface modelling: Ices and Minerals

In this review paper we provide computational methods and molecular modeling techniques to simulate, at the atomic scale, interstellar grain components: silicate, cores and ice mantles.

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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