Low energy electrons (LEEs), a few eV, are abundantly produced during the irradiation of matter by ionizing radiation, without any precise knowledge of the mechanisms of their formation and relaxation in the environment. We will study by a coupled experimental/theoretical approach the photo-ionization of small molecules (diazabicyclo[2.2;2]-octane), in particular of biological interest (amino acids, DNA nucleobases), deposited on nanometric aggregates. The objective is to understand electron scattering at the molecular scale on time scales ranging from femto- to picoseconds. Experimentally, the Velocity Map Imaging (P3, ISMO, Orsay) will give access to angle and energy distribution of photoelectrons (PAED) emitted by the aggregates, allowing to characterize the elastic and inelastic scattering processes. In order to understand the role of the intensity of the interactions between the medium and the LEEs, different scattering environments will be tested (atomic Argon aggregates, molecular aggregates of H2O, NH3, CO2). These experimental data will provide a valuable test to validate new simulation approaches. To tackle the challenge of simulating the relaxation dynamics of photoelectrons within nanoscale aggregates, we will develop novel algorithms based on orbital-free DFT (OF-DFT). We will couple this approach to the Kohn-Sham DFT (P1, ICP, Orsay and P4, IDRIS, Orsay), to the DFTB (Tight Binding approach to DFT, P2, LCPQ, Toulouse) and to a polarizable MM (Molecular Mechanics) potential (P1, P2 and P4). These three methodological developments will allow complementary descriptions: a better quality description on a few trajectories with the OF-DFT approach, the exhaustive simulations necessary for the interpretation of the experiments being performed with more efficient but less precise methods (OF-DFTB and OF-MM). Once validated, the new algorithms will be made available to the scientific community in the Mon2k and MonNano codes. The experimentally studied systems will be simulated to predict their structures and dynamics. We will simulate the photo-ionization in time-dependent DFT, and the relaxation and diffusion phases will be simulated with the new algorithms. The experimentally and theoretically obtained PAEDs will be compared, which should lead to an advanced understanding of the evolution of the systems. We will provide the community with characteristic electron scattering times and mean free paths for the studied systems that can be used, for example, as parameters in Monte Carlo scattering codes. Thanks to BIRD we will have unique tools to characterize the impact of LEEs scattering in complex molecular systems in various contexts: biology (DNA lesions or other biomolecules), astrochemistry (molecule formation mechanisms in then interstellar medium or in planetary atmospheres/ionospheres) or space and nuclear industry.

The behavior of complex multiphase fluids involved in various industrial fields is in large part governed by multi-scale phenomena, coupling interactions at the molecular, meso- and macroscopic scales. Those couplings are still poorly understood and require substantial development in experimental and theoretical knowledge, in order to achieve scientific discoveries that will be transferable to technological applications. Several applications related to energy industries are expected to benefit improvements from molecular and interfacial control of transport phenomena. More generally, any process concerned by the management of complex multiphase fluids and where the mass and heat transfers hindrance causes efficiency loss, will take advantage of extended understanding of multi-scale coupling phenomena. The MUSCOFI project aims at interpreting macroscopic data and predicting macroscopic behaviour by using modelling and experimental tools to elucidate molecular-level phenomena that 1) govern the formation, aggregation, and stability of interfacial and network structures in multi-phase fluids, 2) control their development and effects on macroscopic rheology and transport processes, 3) and finally impact the efficiency of processes in energy technologies. It is a unique opportunity to federate complementary research teams in a new collaborative scheme that will cover the whole scale range, from the molecule to the industrial process. The MUSCOFI project gathers the French partners of an international PIRE project (US NFS program "Partnerships for International Research and Education"), leaded by the City College of New York and that includes 12 research teams from the USA, Germany, Norway, and France. This program includes scientific collaborations, researchers and students exchanges, and symposia organization, on multi-scale investigation of complex fluids of interest to the energy sector. MUSCOFI will thus benefit from synergies at an international level in terms of cooperation, networking and international visibility. The students (2 PhD) and research fellows (2 x 18 months PostDoc) who will be hired during the project will benefit opportunities to spend internships in the partner laboratories abroad, while foreign students will be hosted in the French labs involved. Two systems of particular interest in the field of energy will be investigated within this project: asphaltenes at water/oil interface, and clathrate hydrates in water/oil emulsion. These systems appear in diverse energy applications in oil & gas, heat storage, and environmentally friendly refrigeration. The Tasks of the project are described bellow: 1 The model systems that will be investigated at the different scale levels, as well as the required operating conditions will be validated at the early stage of the project. 2 At the molecular level, the explicit description of the electronic structure will be introduced using an approximate Density Functional based Tight Binding method to retrieve structural, energetic and thermodynamic data. 3 Interactions at the liquid/liquid interfaces in the conditions of solid phase formation will be investigated using microfluidic experiments. 4 The extrapolation of molecular, micro- and meso-scopic results to the macroscopic level will be validated by measuring the influence of the global composition of the systems and the presence of selected additives on flow behaviors, phase change dynamics, and heat and mass transfers. 5 Models will then be developed in an integration and extrapolation approach that will include the local-scale findings to provide macroscopic predictive tools. The project should produce abundent experimental and theoretical new results, promote the development of original methodologies, and offer opportunities for new national and international cooperations. In addition to academic publications, possible patent filling and future industrial partnerships could be valuable outpus of the project.

CO2 photoreduction with water is an attractive photosynthesis-like reaction which could lead to the direct, selective, on-site recycling of CO2 industrial emission sources into synthetic natural gas (methane), provided that the reaction can be carried out selectively and in the continuous flow, gas phase. However, the competing reduction of water severely inhibits viability of this still hypothetic process. Metal oxide semi-conductor (MOS)-based photocatalysts in particular are inherently limited by both a low selectivity and by their poor stability with time-on-stream, which hinders application of these materials. Recently it was found that illumination of Au nanoparticles (NPs) in contact with a flowing mixture of CO2 and water vapor yielded methane selectively and steadily over extended period of times. This reaction was attributed to absorption of light by Au NPs in the visible range via their localized surface plasmon resonance . These promising plasmonic materials could be an interesting alternative to MOS for large scale recycling of CO2 into methane. However they so far exhibit a low activity and will thus need to be optimized. One major hurdle towards that goal is that no consensual description of the underlying mechanism has been reached to date, making any potential development of the field dependent on inefficient, time-consuming, trial and error strategies. In particular, the nature of the energy transfer controlling light-to-chemical conversion in the plasmon-induced reaction is highly debated. Both hot carriers and heat are generated in the process at very short time interval. Distinguishing their respective role in the process is a challenge. TOGETHER-FOR-CO2 has the ambition to undertake a paradigm shift in the optimization of plasmonic catalysts and set-up a rational mechanistic-based optimization approach to plasmonic catalyst design, in order to take the development of the plasmon-induced continuous flow, gas phase CO2-to-CH4 reduction with water to the next level. In order to achieve that, TOGETHER-FOR-CO2 intends to understand the roles of both hot carriers and heat in the plasmon-induced reaction. TOGETHER-FOR-CO2 will use the fact that both phenomena are dependent on the intrinsic properties of the metals and on the geometric characteristics of plasmonic NPs assemblies to undertake a systematic, experimental, material-based study aimed at unraveling the respective roles of hot carriers and heat in the plasmon-induced CO2-to-CH4 reduction with water. Assuming that both phenomena likely contribute to the plasmon-induced catalytic performance, TOGETHER-FOR-CO2 will further optimize their synergy to boost plasmon-induced methane production rates. This requires (1) smart control of plasmonic substrates configuration to allow fine tuning of the hot carriers vs. heat phenomena (2) design of a unique photoreactor to evaluate plasmon-induced catalytic performances under strict temperature control (3) in-depth characterization and simulations of optical and photothermal properties. Hence, by combining expertise in (nano)material synthesis, (photo)catalysis and thermoplasmonics, the TOGETHER-FOR-CO2 team will (1) synthesize a large variety of 2D plasmonic substrates with well-defined configurations using well-controlled organometallic routes applicable to metal, alloy and oxide NP synthesis (2) implement a pioneering combination of temperature metrologies, including nanothermometry with lanthanide particles, to accurately measure the temperature of the working substrate (3) use photothermal characterization and simulation to validate the initial assumptions, (4) evaluate the impact of structural parameters of the plasmonic substrate and of temperature on the plasmon-induced catalytic performances, and ultimately (5) optimize plasmonic catalysts on the basis of structure-activity relationships, with special focus on combining high activity with both full selectivity towards methane and long-term stability.

CHIFTS is an exploratory project aiming at investigating the potential of chiral materials as spin filters for electrical spin injection into 2D Transition Metal Dichalcogenide (TMDs). Those chiral materials allow for efficient spin filtering with an out of plane spin polarization which is a key asset for 2D spin opto-electronics. The objective of this project is to demonstrate the potential of chiral organic or hybrid organic-inorganic materials to be integrated on 2D TMDs for outstanding spin injection efficiency. The objectives of CHIFTS are: (i) to develop and integrate 2D chiral organic-inorganic hybrid perovskites on TMDs, (ii) to investigate the interface electronic and spin-dependent transport properties and (iii) develop new spin optronics devices based on these systems. Preparation of prototypical spin optronic devices based on these Chiral/2D TMD hybrid systems will be a major outcome in the context of actual rapid development of 2D spintronics.

Rigid touch screens have invaded our day-to-day lives in the form of smartphones, tablets, GPS, MP3 players or cameras. From 2014, flexible screens will hit the market. However, implementation of the touch function to this new generation of screens is a technological bottle-neck attracting several manufacturers due to an enormous potential market for this technology. In 2010, the Laboratoire de Physique et Chimie des Nano-Objets (LPCNO) of Toulouse and the firm NANOMADE CONCEPT from Toulouse patented an innovative technology that exploits nanotechnologies to meet this challenge. This technology which earned the first prize of the ‘Inn'Ovations Midi-Pyrénées 2010’ contest in the ‘Innovation and Future’ category concerns with the fabrication of flexible touch surfaces that can be easily integrated into screens and other devices, based on a matrix of nanoparticle-based resistive strain gauges. The multi-point touch feature, sensitive to the intensity of the force applied on these surfaces is based on the variation of the electric tunneling conductivity within localized and closed-packed assemblies of colloidal nanoparticles prepared by chemical synthesis. The objective of the NanoFlexiTouch project is to develop resistive flexible touch-sensitive surfaces based on nanoparticles, as a complete break away from the existing technologies. To achieve the ambitious goals of this project in proceeding forward from the proof of concept of this technology to designing a functional module, a major research and development work has to be undertaken. The LPCNO working at the interface of physics/chemistry, will exploit its expertise in the chemical synthesis of colloidal nanoparticles and their directed assembly on various surfaces for constructing nanoparticle-based strain sensors which would serve as building blocks for elaborating touch-sensitive flexible surfaces. The Institut d'Electronique, de Microélectronique et de Nanotechnologie (IEMN) of Lille will use its proven experience in electrical characterization by scanning probe microscopy under ultrahigh vacuum conditions and low temperature to understand the electrical conduction mechanisms in the nanoparticle assemblies constituting the active zones of these gauges. Finally, NANOMADE CONCEPT with the support of LPCNO for the elaboration of nanoparticle-based strain gauges and IEMN for micro-nanofabrication, will develop the flexible touch-sensitive surfaces from matrix of nanoparticle-based strain gauges. They will also develop the electronics and information interface required for the device and ensure its evaluation. The collaboration of these three units, with established expertise in complementary areas of research, physics / chemistry / nanotechnologies / electronics will be a huge advantage for effectively achieving the goals of this project.