MULTISCALE AB-INITIO-ASSISTED MODELLING OF QUANTUM FLUIDS AND MOLECULAR PROCESSES AT THE NANOSCALE (NANOABINIT) (December 2016-December 2020)
This National Project (MICINN, Grant. No. MAT2016-75354-P) embraces four topics that are characteristic of the present nanoscience revolution, under the same methodological perspective: ab-initio assisted upscaling of numerical simulations up to the nano/meso scales always in close proximity to the experimental reality. Two research teams, one specialized in the most accurate ab-initio-assisted physical modelling, the other in the concomitant use of experimental (mainly neutron scattering) and numerical techniques in the analysis of nanoestructured materials, will join their efforts to undertake the proposed research. The first topic, the more fundamental in character, focuses in the first-principles characterization of superfluidity in doped 4He clusters, including excited rotational motion, comparison with the 3He counterpart, and upscaling to 4He nanodroplet sizes.
The second topic extends pioneering studies of the first team about the microscopic mechanisms driving the soft 4He droplet-mediated deposition of metallic atoms [de Lara-Castells et al., J. Chem. Phys. Communications 143 (2015) 102804] to the nanoscale. The ultra-cold 4He droplet-assisted soft-deposition of metallic nanoparticles and nanowires attracts nowadays the strongest attention, due to both exciting fundamental physics (quantum vorticity in 4He droplets [Science 345 (2014) 1530]) and nanothecnological applications (synthesis of novel metallic nanoparticles [Nature Comm. 6 (2015) 8779]). The optimization of the photocatalytic properties of the nanoparticles and the selection of proper supports are equally important for the applications. As a reporter of photocatalytic activity, the photoreactivity of molecular oxygen adsorbed at the surfaces of titanium dioxide (the most popular photocatalysis) and metallic nanoparticles is the subject of the third topic. Clean sources of energy and efficient energy storage are at the core of the last topic. Fundamental spectroscopical aspects as well as out of equilibrium microscopic dynamical processes of H2 physisorbed in carbon nanomaterials are its main targets.
We apply multiscale ab-initio-assisted modelling and simulation at the nanoscale to provide microscopic understanding of all these processes, and basic information for their optimal control. These studies will be carried out in close collaboration with three world-class experimental groups. From the methodological point of view the proposal emerge as a synthesis of prior research efforts by the first team during the last years. Those include the development of: (1) ab-initio methods capable of accounting for the quantum statistics, exchange symmetry, and hard-core correlation effects in doped 4He and 3He clusters [J. Phys. Chem. Lett. 2 (2011) 2145] (2) efficient methodological schemes combining the higest-level ab-initio modelling with those based on density functional theory for dispersion-dominated adsorbate/surface interactions [J. Chem. Phys. 143 (2015) 102804] (3) novel ab-initio techniques to accurately describe excited states in semiconductors [J. Phys. Chem. C 111 (2011) 17450].
Besides, the project includes also a collaborative network with Spanish and international experts on highly specialised theoretical issues. We will leverage all these strengths to build interpretive physical models and do innovative simulations of a clear interest in the science of nanomaterials and its associated physico-chemical processes.
Leader of the NANOABINIT project: María Pilar de Lara-Castells
Co-leader of the NANOABINIT project: Carlos Cabrillo
MOLIM COST ACTION CM1405 (March 2015-March 2019).
Development of the armoury of first-principles nuclear motion theory, via the advancement of theories, algorithms, and codes, is the major goal of this Action, with special emphasis on quantum effects involving electrons as well as nuclei. Molecular scientists, modellers and engineers will all benefit from the new methods and codes. The developments cover quantum chemical, quantum dynamical, semi-classical, and advanced classical treatments. Access to most of the source codes developed within the Action is provided to the scientific community free of charge. Multifaceted collaborative efforts with experimentalists applying the pilot versions of the new tools is considered to be vital to the success of the Action. MOLIM is a platform for (a) development of an extensive, heavily interlinked collaboration network of theorists and experimentalists from more than 20 countries; (b) quick dissemination of important results to a large and growing scientific community; and (c) establishment of long-lasting EU-wide conferences and training schools, educating the next generation of users of the next generation of chemistry tools.
MOLIM Chair: Prof. Attila Géza Csaszar
MOLIM Vice-Chair: Prof. Madji Hochlaf
Our group is involved in the Management Committee of this Action, with special roles at Working Group 3 "Algorithm Development and High-Performance Computing".
CODECS COST ACTION CM1200 (Nov. 2010-Nov-2014)
CODECS (COnvergent Distributed Environment for Computational Spectroscopy) is an interdisciplinary COST Action which aims at creating a network dedicated to computational spectroscopy, i.e. to the extraction of structural and dynamical features of molecular and supramolecular systems by in silico analysis of spectroscopic observables.
The Action is organised in five Working Groups whose activities will cooperate to develop a modular, integrated computational tool for resonance, vibrational, and optical spectroscopies based on multiscale computational approaches in space and time, at quantum, semi-classical and classical levels of description of structural/dynamic molecular phenomena.
The Action involved more than 60 Institutions from more than 21 countries. The progress report of this action summarizes the activities carried out by this group. The impact of this Action is reflected in the high number of joint publications between the different CoDECS groups. A total of 117 joint papers have been published, and this group has contributed with a about 10% of these joint publications.
CoDECS Chair: Prof. Vincenzo Barone.
We are also involved in the Management Committee of this Action.
María Pilar de Lara-Castells; Spanish MC member.
FOTOMOLSUP: SIMULACIÓN DE LA FOTORREACTIVIDAD MOLECULAR EN SUPERFICIES DE SEMICONDUCTORES
FOTOMOLSUP: SIMULATION OF MOLECULAR PHOTOREACTIVITY ON SEMICONDUCTOR SURFACES
At the end of 2007, our reserach received funding from the Madrid Government and the CSIC, under the program “Creation and Consolidation of New Research Lines and Teams at the CSIC in Madrid” (Ref. CCG08-CSIC/ESP-3680)
Photoreactivity, reactivity and Control of Molecules adsorbed on Metal and Metal-Oxide Surfaces
Barcelona Supercomputing Center. Centro Nacional de Supercomputación. 2008