FQM166: Simulation, Characterization and Evolution of Materials

Submitted by francisco.grimaldi on Tue, 08/25/2020 - 10:04
University
Faculty/school/department
SCIENCE FACULTY/ PHYSICAL CHEMISTRY/ PHYSICAL CHEMISTRY
Size of the team
number of researchers number of supporting staff number of PhD students
17
0
0
Composition of Joint Unit of Research, if relevant

The research activity has focused mainly on lines of work whose connecting bridge are the instrumental techniques of characterization of materials such as different spectroscopies, optical, electronic and photovoltaic microscopies, diffraction techniques, etc., as well as the use of methods based on the Density Functional Theory (DFT) and simulation techniques with Molecular Dynamics (DM) as a powerful tool to examine the properties obtained by these techniques. At the same time, theoretical studies are being developed to improve the functions used in these quantum mechanical calculations (DFT, etc.). Thus, the group has specialized in the design and characterization of nanomaterials with applications in renewable energies, mainly in solar energy, both photovoltaic and thermal solar energy, being one of the reference groups in these applications.
The research group has published a total of 184 articles, most of them in journals collected in the JCR / SCI, 16 books, 66 book chapters and has presented 257 contributions to national and international conferences.
This research work has been possible by obtaining in competitive calls 26 Research Projects within the National Plan, 2 European Projects, 8 Projects of Excellence of the Andalusian Plan (PAIDI), as well as other national, autonomous funding and the University's own plan from Cádiz.
Regarding the relationship with the productive sector, this research group has signed 131 OTRI contracts, made under Art. 11/45 LRU - 68/83 LOU.

PI
PI name
Mª Concepción Fernández Lorenzo
PI bio

ORCID ID: 0000-0003-3187-2066

Full Professor of the Department of Physical Chemistry. Her research activity has focused mainly on lines of work whose connecting bridge is the instrumental techniques of characterization of materials such as different spectroscopies, optical, electronic and photovoltaic microscopies, diffraction techniques, etc., as well as the use of methods based on the Density Functional Theory (DFT) and simulation techniques with Molecular Dynamics (DM) as a powerful tool to examine the properties obtained by these techniques. She has published a total of 78 works, 55 in journals collected in the JCR / SCI, of which 31 are located in the first quartile of their corresponding subject areas. Likewise, she is the author of 4 papers in non-indexed journals, all of them with external evaluation, as well as 20 contributions to books, some of them from contributions to conferences, but evolved as broad topics and subject to peer review. Part of the results obtained in the research tasks have been presented in 83 papers at national and international conferences.
She has been part of various scientific teams subsidized with 19 projects and / or public assignments, awarded in competitive calls at regional or national level.
Regarding her relationship with the productive sector, her research activities within the Department of Physical Chemistry of the University of Cádiz within the Research Group FQM-166 dealt with the development of an LBIC (Laser Beam Induced Current) instrumental system for characterization of materials for use in photovoltaic energy, obtaining 2 national patents. In the OTRI contracts section, made under Art. 11/45 LRU - 68/83 LOU, 27 contracts are signed.

Contact person and e-mail
Contact person
Mª Concepción Fernández Lorenzo
Contact person e-mail
WWW
Short description of research profile

- Nanofluidic systems: Development and characterization for uses as fluids in heat transference applications for concentration solar energy. Theoretical calculations and analyses based on molecular dynamics.

-Synthetic diamond: Focused on industrial applications as power electronics. Studies of surface finishing for general applications.

-Photovoltaic and Photocatalytic nanomaterials: Development of them and physical-chemical characterization based on spectroscopies. Modelization based on the functional density theory.

 

Publications

Representative publications

1. 2D MoSe2-based nanofluids prepared by liquid phase exfoliation for heat transfer applications in concentrating solar power Teruel, Miriam ; Aguilar, Teresa; Martínez-Merino, Paloma; Carrillo-Berdugo, Ivan;  Gallardo-Bernal, Juan Jesús; Gómez-Villarejo, Roberto; Alcántara, Rodrigo; Fernández-Lorenzo, Concha; Navas, Javier. Solar Energy Materials and Solar Cells   (2019) Vol: 200. Pgs: 109972-109972
2. MoS2 nanosheets vs nanowires: preparation and theoretical study of highly stable and efficient nanofluids for Concentrating Solar Power. Navas,Javier;    Martínez-Merino, Paloma;  Sánchez-Coronilla, Antonio;    Gallardo, Juan Jesús;   Alcántara, Rodrigo;   Martín, Elisa I. ; Piñero, José C.; León, Juan R.; Aguilar, Teresa;   Toledo, José Hidalgo;  Fernández-Lorenzo, Concha Journal of Materials Chemistry A. 2018. Vol: 6. Pgs. 14919-14929.
3. On the enhancement of heat transfer fluid for concentrating solar power using Cu and Ni nanofluids: an experimental and molecular dynamics study Navas,Javier; Sánchez-Coronilla, Antonio;  Martín, Elisa I.; Teruel, Miriam;  Gallardo, Juan Jesús;  Aguilar,Teresa; o Gómez-Villarejo, Robert;  Alcántara, Rodrigo; Fernández-Lorenzo, Concepción;  Piñero, Jose Carlos;  Martín-Calleja, Joaquín. Nano Energy. 2016. Vol: 27. Pgs. 213-224
4. Preparation of Au nanoparticles in a non-polar medium: obtaining high-efficiency nanofluid for Concentrating Solar Power. An experimental and theoretical perspective Gómez-Villarejo, Roberto;  Navas, Javier; Martín, Elisa I. ; Sánchez-Coronilla, Antonio;  Aguilar, Teresa; Gallardo,  Juan Jesús; De los Santos, Desiree;  Alcántara, Rodrigo;  Fernández-Lorenzo, Concha; Martín-Calleja, Joaquín. Journal of Materials Chemistry A. 2017. Vol: 5. Pgs. 12483-12497
5. Reversible Formation of Gold Halides in Single‐Crystal Hybrid‐Perovskite/Au Interface upon Biasing and Effect on Electronic Carrier Injection Pospisil, Jan;  Guerrero, Antonio;  Zmeskal, Oldrich; Weiter,Martin; Gallardo, Juan Jesus; Navas, Javier;  Garcia‐Belmonte, Germà Advanced Functional Materials. 2019. Vol: 29. Núm: 32. Pgs. 1900881

Link to extended list of publication

Technology Expertise
  • Spectroscopy: Bruker FT-IR spectrometer. Hyperion 2000 FTIR microscope with ATR and ground angle objective. Raman spectrometer with microprobe. Stationary and Horiba time resolved photoluminescence.
  • Characterization of thermal properties: Differential Scanning Calorimeter Modulated in Temperature, model DSC 214 Polyma by Netszch; Thermal diffusivity and conductivity meter LFA 467Netszch. Thermal conductivity meter model THB-100 from Linseis.
  • Rheological properties: Discovery HR 20 TA Instruments Rheometer. Surface tension and contact angle measurement by Dataphysics.
  • Molecular properties studies with Gaussian, VASP, etc