Germán Pérez-Sánchez
  extensão: 24915  
  departamento: Química  
  grupo: 6 - simulação computacional e modelação multi-escala
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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 topics 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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