Germán Pérez-Sánchez
  Researcher  
   
  extension: 24915  
  e-mail: gperez@ua.pt  
  department: Chemistry  
   
  group: 6 - computer simulation and multiscale modeling
 
  direct url: http://www.ciceco.ua.pt/gperez  
   
Short CV

Personal Information

Germán Pérez-Sánchez

Rua Primeiro de Maio, nº 1, 2º andar Dto., Fração F, 3830-568, Gafanha de Nazaré, Ílhavo, Aveiro

Tel: +351 962292099; E-mail: gperez@ua.pt

 

ORCID: http://orcid.org/0000-0002-3972-5901

RESEARCHERID: http://www.researcherid.com/rid/D-5037-2013

SCOPUS author ID: 34968459700

 

Institutional address

Department of Chemistry, Aveiro Institute of Materials (CICECO), Campus Universitário de Santiago, 3810-193, Aveiro, Portugal

 

Academic qualifications

2010:Doctor in Physics,University of Vigo, Spain.

2008:MSc in Applied Physics, University of Vigo, Spain.

2005:Graduation in Physics,University of Vigo, Spain.

Scientific positions

From November/2017 to present:Post-doc researcher Researcher in Aveiro Institute of Materials (CICECO), Department of Chemistry, University of Aveiro. The post-doc position is under the project CENTRO-01-0145-FEDER-000005: SusPhotoSolutions: soluções fotovoltaicas sustentáveis. Desenvolvimento de concentradores solares luminiscentes (LSC’s).

 

-Activity: Unravelling the Phase Diagram Behavior of Amphiphilic Compounds in Water Solutions by Molecular Dynamics Simulations. Study of the Enhancement of Extraction Processes of Bioactive Compounds from Biomass. Applications in Luminescent Solar Concentrators (LSCs).

 

From August/2016 to November/2017:Post-doc fellowship in Aveiro Institute of Materials (CICECO), Department of Chemistry, University of Aveiro. The fellow was under the project with Ref. BPD Simulações de dinâmica molecular (MD) – PTDC/QEQ-QFI/4719/2014 in CICECO -Aveiro Institute of Materials. Project financed by national funds through FCT/MEC (PIDDAC) and co-financed by FEDER under the PT2020 Partnership Agreement.

 

-Activity: Study of different anion exchange mechanism in layered double hydroxide materials by molecular dynamics computer simulations. Department of Chemistry, University of Aveiro.

 

From April/2016 to July/2016:Post-doc researcher in FCUP, University of Porto, Porto. The post-doc research contract was under the project with Ref. FOOD_RL3_CI_QUIMAT_01 in “Sistema de Apoio á Investigação Cientifica e Tecnológica- Projetos Estructurados de I&D&I” financed by NORTE-01-0145-FEDER-000011 in “Instituto de Ciências, Tecnologias e Agroambiente” ICETA and CCDR-N “Comição de Coordenação da Região Norte”.

 

-Activity: Coarse-grain molecular dynamics simulations of periodic mesoporous silica over a wide range of cationic surfactant concentrations. It has been obtained as a first time the complete phase diagram behavior of C16TAB surfactant in aqueous solutions and the effect of surfactant and temperature was successful tackled in which the phase transitions and coexistence lines matched with experimental estimates.

 

From July/2015 to March/2016:Post-doc fellowship in Aveiro Institute of Materials (CICECO), Department of Chemistry, University of Aveiro. A post-doctoral research grant in the framework of project CICECO - Aveiro Institute of Materials (Refª. FCT UID/CTM/50011/2013) financed by national funds through FCT/MEC and when applicable co-financed by FEDER under the PT2020 Partnership Agreement.

 

-Activity: The development of a computational framework for molecular dynamics simulations to study the ionic exchange between the layered double hydroxide (LHD) materials an anionic water solution. The candidate also carried out Grand Canonical Monte Carlo (GCMC) simulations with the new RASPA code to study the adsorption isotherms of different compounds in metal organic frameworks (MOFs) UIO-66, MIL-140A, MIL-140B, IRMOF13, IRMOF14, UiO-66-DUT and UiO-66-CF3.

 

September/2013 to June/2015:Post-doc fellow in the Requimte Rede de Quimica e Tecnologia, FCUP, University of Porot, Porto. The post-doc fellow was under the project REQUIMTE-IN (SAESCTN—PIIDT/1/2011) operação NORTE 07-0124-FEDER-00067-Nanoquimica. “Computer Modelling of Heterogeneous Catalysis”

 

-Activity: Based on the previous coarse-grain model for silica/surfactant water solutions, the model was used to study the synthesis of MCM-41 materials following the same experimental steps by computer simulations.

 

Nov./2011 to August/2013:Post-doc fellow in FEUP, Chemical engineering faculty, University of Porto, Porto. The post-doc contract was co-financed by Fundação para a Ciência e a Tecnologia (FCT) I.P. (PIDDAC) and by Fundo Europeu de Desenvolvimento Regional –FEDER, through COMPETE– Programa Operacional Factores de Competitividade (POFC). “Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials”

 

-Activity: The development of a coarse-grain model for silica/surfactant water solutions in the framework of the MARTINI’s model. New parameters were developed for the ionized and neutral state of the silicic acid molecule. This work demonstrates that the micelle growth is mainly driven by sphere-to-rod transitions among other important achievements in periodic mesoporous silica synthesis.

 

From April/2010 to August/2011:Post-doc fellow in the Applied Physics department, University of Vigo, Vigo. The post-doc contract was in the framework of “new units of investigation” under Xunta de Galicia's program. “Application of Molecular Simulation Techniques for Complex Fluids Characterization”

 

-Activity: The development of a Monte Carlo code to study the carbon dioxide solid phase. Different models, namely TraPPE, Zhang, MSM and EPM2 were attempted.

 

 Scientific Production

-14 publications in international peer-reviewed scientific journals with more than 200 citations overall. Germán Pérez-Sánchez has a H-index of 8.

-3 book chapter published.

 

Scientific Projects

Germán Pérez-Sánchez is participating in 2 projects one as a co-supervisor.

 

Participation in national/international conferences

-6 oral comunications in national and international conferences.

-25 Panel communications in national and international conferences.

 

Supervision

1 MSc student and 1 post-doctoral researcher.

 

Selected Scientific Articles 

-“Mechanism of ionic-liquid-based acidic aqueous biphasic system formation” 

N. Schaeffer, H. Passos, M. Gras, V. Mogilireddy, J.P. Leal, G. Pérez-Sánchez, J.R.B. Gomes, I. Billard, N. Papaiconomou, J.A.P. Coutinho, J.A.P. PCCP, 2018.

 

-“Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations” Szu-Chia Chien, Germán Pérez-Sánchez, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Miguel Jorge, and Peter A. Monson, P.A. J. Phys. Chem. C, 2017.

 

-“Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers” G. Pérez-Sánchez, Szu-Chia Chien, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Peter A. Monson and Miguel Jorge, Chem. Mater., 2016.

 

-“Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems” Marta L. S. Batista, G. Pérez-Sánchez, José R. B. Gomes, João A. P. Coutinho, and Edward J. Maginn., E.J., J. Phys, Chem. B, 2015.

 

Other Activities and Skills

Simulation:

-Fortran code programming and bash scripting in linux environment.

-Gromacs for molecular dynamics simulations. All-Atom and Coarse-Grain level.

-Molecular and crystallographic tools programs: VMD, Molden, Packmol, XCrysDen, Avogadro, among other open source programs.

-RASPA package for Grand Canonical Monte Carlo simulations and molecular dynamics simulations.

 

Teaching tasks:

2009

-Teaching task granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for PhD. students.

Physics degree, Faculty of Sciences, University of Vigo.

Subject: Electromagnetism Experimental Techniques.

Time schedule: 20 Hours.

Subject: Statistical Physics.

Time schedule: 30 Hours.

 

2010

-Teaching task granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for PhD. students.

Subject: Statistical Physics.

Time schedule: 30 Hours.

 

-Visiting teaching professor at the University of Vigo.

Physics degree, Faculty of Sciences, University of Vigo.

Subject: Electromagnetism Experimental Techniques.

Time schedule: 20 Hours.

 

Physics degree, Faculty of Sciences, University of Vigo.

Subject: Electromagnetism Experimental Techniques.

Time schedule: 20 Hours.

Biography

German Perez-Sanchez, (born in Lugo (Spain) in 1976) finished the degree on physics in 2000 in the University of Vigo and started the PhD. in 2006 in the Applied Physics department under the Ministry of Research and Spanish Science FPU program. The study was focused in the critical phenomena of fluids in the framework of the Complete Scaling Theory developed by Michael E. Fisher. In the PhD., I began a collaboration with remarkable theoreticians in the critical phenomena such as Mikhail Anisimov and Jan Sengers besides Michael E. Fisher. In 2007 I joined Proff. Wolffram Schröer’s group in Bremen Universität to carry out experiments in liquid-liquid critical mixtures of ionic liquids. Afterwards, I finished my PhD. in the University of Vigo in 2010 with the supervision of Proff. Luis Romaní and Dr. Claudio Cerdeiriña entitled “Asymmetric critical behaviour in liquid-liquid transitions: Scaling formulation and experiments”, work which was awarded with the special mention prize for PhD. physics in the University of Vigo. In my first postdoctoral stage, I joined the physics group of Proff. Legido Soto in the University of Vigo for one year under the supervision of Dr. Manuel Piñeiro. In this stage, I was immersed in computational modelling to characterise the phase behaviour of carbon dioxide. This work was developed in collaboration with Proff. Carlos Vega (UCM, Universidad Complutense de Madrid, Spain) and Dr. Diego Salgado (University of Vigo). In 2011 I moved to the University of Porto to study the synthesis of nanoporous silica/surfactant materials by computer simulations under the supervision of Dr. Miguel Jorge and Dr. J. R. B. Gomes and a collaboration and stay in the University of Massachusetts in the group of Proff. Peter Monson. In 2015, I got a postdoc position in CICECO (University of Aveiro) in J. R. B. Gomes’s group to continue the study of Mesoporus Silica besides the development of a computational model for molecular dynamics simulations in layered double hydroxide materials (LDH) as well as a computational characterization of adsorption in metal organic framework materials (MOF). In late 2017, I joined the group of Proff. João Coutinho as a postdoc researcher to study the phase behaviour of amphiphilic compounds for extraction/purification processes by molecular dynamics simulations. This work is focused in improving extraction processes of bioactive compounds from biomass and the applications in luminescent solar concentrators. In this period, I published 14 articles with 180 citations (Scopus) and a h-index of 8 and I also co-authored three book chapters and more than twenty communications in conferences.

My main research expertise and ongoing work is in molecular dynamics simulations with the GROMACS package under different levels of description, from All-Atom to Coarse-Grain, mainly focusing in the later. The main research lines are:

 

A)    Coarse-Grain model for silica/surfactant materials in water solutions. This model can be summarised in three articles (Langmuir 2013, Chem. Mater. 2017 and JPCC 2017) and shed light into the synthesis of complex system such as the (Mobil Composition of Matter Materials) MCM family. In fact, the honeycomb hexagonal MCM-41 material was reproduced by computer simulations following the same experimental synthesis conditions as a first time besides provided some answers into conflicting experimental results. One of the main goals in the study of mesoporous silica synthesis is the role of the silica oligomerisation. This task is being developed in SILVIA’s project (CENTRO-01-0145-FEDER-31002) recently financed by Fundação para a Ciência e a Tecnologia (FCT).

B)   Another research interest is in layered double hydroxide materials (LDH) in which an All-Atom model for molecular dynamics simulations was developed to mimic the LDH based on Zinc-Aluminium or Magnesium-Aluminium hydroxides with different counterions in the LDH basal space. This computer model allows to study LDHs in bulk solutions as a first time, in which the natural hydration/dehydration as well as the ionic exchange can be reproduced by molecular dynamics. An additional research topic involved in the last year was the characterisation of family of metal organic framework (MOF) materials through Gran Canonical Monte Carlo simulations (RASPA).

C)   Development of a coarse-grain model for triblock copolymers, also known as Pluronics in aqueous solutions and mixtures with ionic liquids. This work is focused in the cloud point temperature to study the purification/extraction processes of biomolecules by computer simulations. The main aim is to develop a unique and simple model able to reproduce the behaviour of archetypical Pluronics.

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