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Material Science

Department or Institution involved

Crystal chemistry  approaches for the development of magnesium battery electrode materials.


Topic description
The development of a rechargeable battery technology using light electropositive metal anodes would bring in a breakthrough in energy density and also bear environmental benefits if based on an abundant element.  For multivalent charge carriers, such as Mg2+, the number of ions that must react to achieve a certain electrochemical capacity is diminished by two when compared to Li+. While proof-of-concept was achieved for magnesium in 2000, the development of this technology has been hampered by the slow diffusion of Mg2+ ions in oxidic frameworks analogues to those used in Li-ion batteries.  This has been addressed by using more covalent hosts for insertion, as the coulombic interactions diminish if electrons are less localized in the M-X bonds or using hosts with a wide open structure and short diffusion pathways. The case that has deserved the most attention is that of Chevrel phases MgxMo6S8 (0<x<2), but unfortunately these exhibit limited capacity and operation potential.  The project will aim at designing and synthesizing alternative materials which can be used as electrodes through the exploration of structural frameworks which would exhibit high potential achieved through a suitable transition metal redox center and at the same enhanced Mg2+ transport as a result of low dimensionality (2D or 1D) and/or enhanced degree of covalency (exploration of nitrided phases).  

Project supervisor & hosting group
Dr. M. Rosa Palacín, who leads a research line on post-lithium ion batteries will supervise the Fellow with the support of Amparo Fuertes, expert in nitride chemistry.
The hosting group is widely recognized for the contributions on sodium-ion and more recently also calcium based batteries and for the development of nitride materials for a wide spectrum of applications including superconductivity.  
Current projects in course: H2020 project on Na-batteries, MINECO project on energy related materials and 2 private funded projects on electrochemical energy storage and Ca batteries.

Planned Secondments
Proposals will be prepared to access large instrument facilities (synchrotron, neutron diffraction) for structural characterization.

All the equipment required to carry out the project will be made available by the hosting group: facilities to carry out synthesis under nitrogen or ammonia, access to characterization platform (diffraction, electron microscopy) and glove boxes, potentiostats and electrode preparation protocols for electrochemical testing.

Candidate’s profile
Applicants should have a PhD in Chemistry and expertise in solid state chemistry and electrochemistry.  Independent thinking, good communication skills (oral and writing), team spirit, and interest in interdisciplinary topics will be highly appreciated. 


If you are an eligible candidate interested in applying, please do contact pr.sphere@uab.cat to get you in contact with the Hosting Group.

Department or Institution involved

Polymorphism and Morphology Control in Flexible Organic Electronic Devices


Topic description
Due to technological limitations associated with the use of silicon, substantial efforts are currently devoted to developing organic electronics and, in particular, organic field-effect transistors (OFETs). The processing characteristics of organic semiconductors make them potentially useful for electronic applications where low-cost, large area coverage and structural flexibility are required. The work here will entail the preparation and characterization of OFET devices for potential applications in flexible and stretchable electronics. In particular, the attention will be placed on the control of polymorphism modifying the materials processing parameters and its influence on the device performance. The effect of the bending/stretching on the device will be also explored.

Project supervisor & hosting group
Dr. Marta Mas-Torrent will supervise the fellow. The hosting group is widely recognized in the area of organic electronics with expertise ranging from the synthesis of organic semiconductors, to materials processing and device fabrication and characterization.
The work carried out by the fellow will be related to the European project ERC StG e-GAMES as well as to the national projects that the hosting group participates.

Planned Secondments
The Fellow will realize different stays of about 2/3 weeks each to learn methods of X-ray characterization or to perform temperature dependence studies to gain insights into the transport mechanisms.
Hosting group capabilities: Chemical laboratories, solution processing techniques (spin coating, bar-coating, spray coating, etc.), full electrical characterization equipments, probe stations, glove box, organic evaporator, lithography and metal evaporator, access to clean room and technical services of X-ray, XPS, AFM, etc.

Candidate’s profile  
A PhD in Materials Science, Chemistry of Physics is required.
The applicants must have experience in the fabrication and characterization of organic electronic devices and in organic materials characterization. Knowledge in polymers and solution processing techniques will be highly valued.
Abilities: Independent, Good English level, Team worker, with Initiative.


If you are an eligible candidate interested in applying, please do contact pr.sphere@uab.cat to get you in contact with the Hosting Group.

Department or Institution involved

Modelling of interactions at interfaces between materials and biological systems


Topic description
The final objective of the Project is to advance in the understanding of the interactions occurring at interfaces between biological systems and materials with atomistic resolution. The project will employ different flavours of Molecular Dynamics computer simulations to study the interactions of specific smart nanomedicinal products developed by several researchers participating in the RL5.
These materials are based in i) inorganic nanoparticles covered by proteins, ii) novel metallacarboranes compounds and iii) electrode materials. Previous examples of our recent modelling-experimental collaborative research in this area can be seen in Faraudo et al. Adv Func Mat (2016) (DOI: 10.1002/adfm.201504839 ) and Roig et al Nanoscale (2016) (DOI: 10.1039/C6NR01732K  )

More specifically, the project will aim at an atomistic description of:

- Bio-identity of inorganic NPs: atomistic description of the protein corona in inorganic NPs of different shapes and its relevance for the bio-identity of the NPs (interactions with other biomolecules and structural scaffolds).

- Biointeractions of Metallacarboranes (MCs):  identification of the unknown molecular mechanism that allows MCs to cross lipid bilayers and cellular membranes without disrupting them, as shown by the experimental evidence.

- Electrode materials: protein adhesion on electrode surfaces involving encapsulation, identification at the atomistic scale of the effect of electric fields on pores on lipid bilayers (closing of pores, influence on the transmission of ionic currents).

To achieve these goals, the Fellow will employ several approximations to MD simulations developed by the hosting group in previous simulation studies of membranes or NPs and proteins. In close collaboration with the experimental groups and supervised by the IP, the Fellow will implement these techniques to the particular materials studied by these groups.

Project supervisor & hosting group
Dr. Jordi Faraudo, of the Theory and Simulation RG will supervise the Fellow, with the support of Anna Roig (Nanoparticles and Nanocomposites), Clara Viñas (Inorganic Materials and Catalysis) and Nieves Casañ (Electrochemistry and Electroactive Materials).

The Theory and Simulation RG is widely recognized for the development of novel simulation approaches in the study of soft materials, which allow simulation at scales previous unable to be explored by simulation tools. For these contributions, J. Faraudo was named as “Emerging Investigation” in the field of soft matter by the RSC Journal SoftMatter in 2013. In this proposal, we offer the Fellow the opportunity to learn these novel simulation techniques by applying them to solve real problems in the design of smart nanomedicines. The collaborating experimental groups are also widely recognized for the development of novel nanoparticles with tailored properties for nanomedicine (Nanoparticles and Nanocomposites), novel boron compounds as theranostic agents (Inorganic Materials and Catalysis) and novel electrode materials (Electrochemistry and Electroactive Materials) and represent a substantial part of the efforts for the development of novel materials at the “smart nanomedicine” RL. The fellow will interact strongly with the IPs of the collaborating experimental RGs.

IP has all the needed resources for the development of the calculations involved in the project; two parallel computer clusters (1 based on multiple GPUs and 1 based on multiple CPUs) and access to Supercomputing facilities (FT2 CESGA new supercomputer) granted by CSIC. Additional computer resources are avaible if needed through competitive calls at the MareNostrum supercomputer located in Barcelona. In addition, IP has a NAS system for storage of data.

Ongoing projects of the hosting group are MAT2015-64442-R and the participation in two COST actions: COST Action MP1305 and COST Action MP1202. The Fellow will be incorporated as a researcher into these projects and actions. The participation into these COST actions will allow the Fellow to add international visibility to their research results.
The IP of this proposal participates in the “Nano2Fun” MarieCurie ITN. In the framework of this ITN he is co-directing with Prof. Swapan Patti (Bangalore, India) the PhD thesis of Ms. S. Illa.

Planned Secondments
The Fellow will profit of several stays at collaborating simulation groups to learn complementary simulation methodologies. As with previous students and postdocs in our group, the stays will include the atomistic simulation group at the Physics Department, King’s College London (Dr Chris Lorenz). Also, we will include secondments at the groups participating at the COST actions mentioned above, since these actions allow in their budget for support for exchange and stays abroad of postdocs and students. The selected groups will depend on the interests of the successful candidate.

Candidate’s profile
A PhD in Physics or Material Sciences or a related field is required.
The applicants must have experience and publications in computer simulations of biomolecules and/or biomaterials.
Abilities: independent, excellent programming skills, excellent mathematical skills, ability to interact with experimentalists. English proficiency is required.


If you are an eligible candidate interested in applying, please do contact pr.sphere@uab.cat to get you in contact with the Hosting Group.

Department or Institution involved

First-principles modeling of complex phenomena in ferroelectric and antiferroelectric systems


Topic description
Ferroelectrics and antiferroelectrics are characterized by spontaneous electrical dipoles, which can align either parallel or antiparallel to each other in their low-temperature phase.  Either type of macroscopic ordering leads to many useful functionalities (e.g. switchable remnant polarization, piezoelectricity, flexoelectricity), making these materials very interesting for applications in energy and information technologies. Perovskite oxides such as BiFeO3, BaTiO3 or PbZrO3 are the most promising compounds in this context, and by far the most intriguing: Many additional order parameters (magnetism, antiferrodistortive tilts of the oxygen octahedra) coexist, and in many cases strongly interact, with the polarization -- this dramatically broadens the range of functional properties that can be achieved at bulk, interfaces and domain walls.
In the past few years a wealth of phenomena has emerged where polarization, strain and antiferrodistortive  degrees of freedom interact in highly nontrivial ways, and such interactions are further modified by spatial inhomogeneities in the order parameter (domain walls), in the composition (surfaces or interfaces), or in both. Notable examples include the observation of polarization vortices in ferroelectric domain structures, the emergence of polarity at ferroelastic domain boundaries, hybrid-improper mechanisms for inducing polarity and magnetoelectricity in layered systems, the mechanical control of polarization via flexoelectricity, and photovoltaic effects at phase boundaries. All these instances challenge the conventional picture of ferroelectricity, and require advanced theoretical modeling techniques in order to be properly understood.  
The broad objective of the project is to advance our knowledge of oxide-based ferroic systems and their functional response to external perturbations (electric, magnetic or strain fields) by using theory and numerical simulations within the general framework of density-functional theory (DFT). Our specific goal is to establish a DFT-based hierarchical multiscale method, with the purpose of bridging the gap between the microscopic quantum-mechanical model and macroscopic real-world phenomena in a general, systematic way. This will allow to attack materials problems of unprecedented complexity (strain gradients, domain-wall structures) with essentially full ab initio accuracy. Applications include (but are not limited to): nanoelectronics (functional domain walls), energy harvesting (via flexoelectricity) and energy conversion (photovoltaics, thermoelectrics/electrocalorics).

Project supervisor & hosting group
Prof. Massimiliano Stengel is a recognized expert in the development of advanced electronic-structure methods, and their application to materials problems of fundamental and technological relevance. In the past, his work on finite-field techniques has opened the way to addressing the long-standing "dielectric dead layer" problem in ferroelectric capacitors (Nature 2006, Nature Materials, 2009). More recently, he has pioneered a linear-response approach that enables the first-principles calculation of flexoelectricity and related properties in bulk and nanostructures.  [M. Stengel, Phys. Rev. B 88, 174106 (2013); ibid. 90, 201112(R) (2014); Nature Commun. 4, 2693 (2013).] These methodological advances motivate (and at the same time provide a firm theoretical basis to) the present postdoctoral project.
The group of Theory and Simulation of Materials, located at the Materials Science Institute of Barcelona (ICMAB), offers a privileged environment for carrying out the above research topics. It is the home of SIESTA, a density-functional theory simulation package that is capable of large-scale calculations (up to several thousands of atoms), with more than 4,000 registered users worldwide. The activity of the group is equally shared between the development of new algorithms and methods for the calculation of properties of materials and nanostructures and applications in various cutting-edge areas of materials science, particularly semiconducting nanostructures, novel functional oxides, and other systems with reduced dimensionality.

Planned secondments
Short research stays (2/3 weeks) at foreign institutions will be encouraged in the course of this project in order to support the planned methodological developments. The group of Jorge Íñiguez, at LIST, for example, has a strong expertise in higher-level modeling techniques with application to functional oxides. He will act as co-PI of this project, and we expect him to be a key partner in establishing the aforementioned multiscale simulation framework.
Regarding the computational resources, the hosting group has access to four local clusters (two 160-core and two 256-core ones), all equipped with fast Infiniband interconnects. These are more than sufficient to cover the day-to-day needs for medium-scale parallel DFT simulations. For larger-scale calculations, the group has access to the infrastructures located at the Supercomputing Center of Galicia (CESGA). Whenever needed, proposals will be prepared to access to the Barcelona Supercomputing Center (BSC), which works on a grant system, but is otherwise free of charge for academic users.

Candidate's Profile
We seek a candidate with a PhD in Physics, Chemistry or related disciplines, and a strong background in theoretical materials modeling techniques. Solid expertise with first-principles density-functional theory simulations is essential; familiarity with oxide materials and their surfaces/interfaces is also desirable. Given the multiscale nature of the proposed activity, previous experience with atomistic simulations, especially in the context of thermoelectric/electrocaloric applications is a definite plus. We also expect from the ideal candidate to have good communications skills in English, both written and oral.


If you are an eligible candidate interested in applying, please do contact pr.sphere@uab.cat to get you in contact with the Hosting Group.