28/03/2022
Marie Skłodowska-Curie Actions

MSCA-PF: Joint application at the University of Granada. Department of Atomic, Molecular and Nuclear Physics


  • OFFER DEADLINE
    30/09/2022 14:00 - Europe/Brussels
  • EU RESEARCH FRAMEWORK PROGRAMME
    HE / MSCA
  • LOCATION
    Spain, Granada
  • ORGANISATION/COMPANY
    International Research Projects Office
  • DEPARTMENT
    Promotion and Advisory Unit
  • LABORATORY
    NA

Professor Blanca Biel, from the Department of Atomic, Molecular and Nuclear Physics (SAMBA group - Simulations of Advanced Materials and Biomolecules for Applications) at the University of Granada, welcomes postdoctoral candidates interested in applying for a Marie Skłodowska-Curie Postdoctoral Fellowship (MSCA-PF) in 2022 at this University. Please note that applicants must comply with the Mobility Rule (for more information about the 2022 call, please consult: http://sl.ugr.es/0cmA).

Brief description of the institution:

The University of Granada (UGR) was founded in 1531 and is one of the largest and most important universities in Spain. With over 60,000 undergraduate and postgraduate students and 6,000 members of staff, the UGR offers over 70 undergraduate degrees, 100 master’s degrees (9 of which are international double degrees) and 28 doctoral programmes via its 127 departments and 22 centers. Accordingly, the UGR offers one of the most extensive and diverse ranges of higher education programmes in Spain.

The UGR has been awarded with the "Human Resources Excellence in Research (HRS4R)", which reflects the institution’s commitment to continuously improving its human resource policies in line with the European Charter for Researchers and the Code of Conduct for the Recruitment of Researchers. The UGR is also internationally renowned for its excellence in diverse research fields and ranked among the top Spanish universities in a variety of ranking criteria, such as national R&D projects, fellowships awarded, publications, and international funding.

The UGR is one of the few Spanish Universities listed in the Shanghai Top 500 ranking - Academic Ranking of World Universities (ARWU). The 2021 edition of the ARWU places the UGR in 201-300th position in the world and as the second highest ranked university in Spain (http://sl.ugr.es/0cmF), reaffirming its position as an institution at the forefront of national and international research. The UGR stands out in the specialties of Library & Information Science (position 36); Food Science & Technology (39) and Hospitality & Tourism Management (51-75), according to the latest edition of this prestigious ranking by specialties (http://sl.ugr.es/0bSp). A little lower in the ranking, the UGR also stands out in Mathematics (76-100) and Mining & Mineral Engineering (76-100).

Additionally, the UGR has 7 researchers who are at the top of the Highly Cited Researchers (HCR) list (http://sl.ugr.es/0cmD), most of these related to the area of Computer Science. It is also well recognized for its web presence (http://sl.ugr.es/0a6i), being positioned at 54th place in the top 200 Universities in Europe.

Internationally, the University of Granada is firmly committed to its participation in the calls of the Framework Programme of the European Union. For the duration of the last two Framework Programmes, the UGR has obtained a total of 67 projects, with total funding of 18.029 million euros, and for H2020, 119 projects with a total funding of around 29.233 million euros.

Brief description of the Centre/Research Group:

The FAMN department is a competitive lab whose members actively undertake research in high-impact areas such as quantum information, nuclear physics, nuclear medicine, and condensed matter at the atomic scale. The candidate will benefit from a multidisciplinary environment with frequent visits from researchers from other national and international institutions. Computational resources such as access to supercomputer facilities will be provided by the Universidad de Granada and the Spanish Supercomputing Network. The International Project Office of the University of Granada (UGR), as host institution, will provide support to applicants throughout the proposal preparation process.

Dr. Blanca Biel, the project supervisor, has extensive experience in Density Functional Theory (DFT)-based and quantum transport simulations in 1D and 2D materials. She has successfully obtained funding in several national and international research calls, including MSCA (she is currently supervising a MSCA-IF-2018 research fellow at her group). The proposed research project is related to several research projects of which Dr. Biel is PI: ‘Ab initio study of precursor interstitials clusters in irradiated Fe’, under the IFMIF-DONES UGR-CIEMAT program; and ‘QM/MM simulations of a 2D biosensor towards mutation detection in nucleic acids’. The candidate will be able to benefit during his/her postdoctoral stay from the active collaborations with both national and international theoretical and experimental groups maintained in the projects.

Project description:

The main goal of the project is to employ hybrid QM/MM methods combining Density Functional Theory (DFT) with classical simulation tools in order to study two potential research lines:

  • Investigation of the defects created under neutron irradiation in nuclear fusion processes.

The aim of the IFMIF-DONES project (https://ifmif-dones.es/) is to develop a database of fusion‐like neutron irradiation effects in the materials required for the construction of the Demonstration Fusion Power Reactor (DEMO) for benchmarking of radiation response of materials. Under irradiation, some atoms in the materials selected to build the future nuclear fusion reactor, such as FeCr steels, will be displaced. This process will generate a large number of defects that, once formed, can migrate and agglomerate in different configurations with different properties. These properties are what will determine the clusters evolution and possible interaction with the microstructure of the material, thus affecting its mechanical and macroscopic properties in general. Therefore, it is crucial to determine the fundamental properties of these defects at the atomic scale. QM/MM methods provide the accuracy of quantum mechanical tools such as Density Functional Theory (DFT) with the speed of classical simulations based on molecular mechanics, and it is thus particularly suited to explore dynamic processes occurring under irradiation such as cascades, clusters formation and migration, etc. The information obtained from the QM/MM simulations could later be fed to kinetic Monte Carlo simulators to perform irradiation simulations at a different time scale.

  • QM/MM simulations of 2D biosensors.

The use of biosensors based in two-dimensional (2D) materials to detect, for instance, mutations associated with different types of cancer has already been demonstrated. However, despite the positive results, the detection range still needs to be increased. This often requires coupling of the 2D transductor to metallic nanoparticles to amplify the signal, as well as the use of (functionalized) materials that allow small signals to be detected accurately. Atomic-scale simulations based on quantum mechanics, such as methods based on Density Functional Theory (DFT), are very useful to study these possible improvements before their more expensive implementation in a laboratory. They are also ideal for studying, for example, the effect of the transducer sheet (the 2D material) having imperfections, such as vacancies in atoms or impurities taken from the environment or incorporated during its manufacture. However, these methods are very computationally expensive and are unable to simulate systems with many atoms, such as biological systems in an aqueous environment. For this reason, hybrid QM/MM methods are the most suitable for treating this type of systems, since they combine the best of both methodologies; precision (QM) and speed (MM). They allow the study of chemical processes in solutions, where the active region is treated by QM and the rest of the system is treated by MM, thus enabling the quantum mechanical simulation of realistic biosensors working in an aqueous environment.

The candidates are welcome to propose additional research topics related to the aforementioned research lines.

Required:

Experienced user of QM/MM methods and/or classical tools (AMBER, etc.)

Only candidates with demonstrated experience in this methodology will be considered for this position.

Desirable

  • Good publication track record.
  • Experience with DFT calculations.
  • Experience on optics and/or spintronics., quantum transport, etc.

 

Please note that only candidates who have made the short-list will be contacted (within two weeks of submitting their application.)

Research Area:

  • Physics (PHY)

For a correct evaluation of your candidature, please send the documents below to Professor Blanca Biel (biel@ugr.es):

  • CV
  • Letter of recommendation (optional)

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