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  
  research group: PATh: Process and Product Applied Thermodynamics  
   
Short CV

Personal Information

Germán Pérez-Sánchez

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: PhD. 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 January/2019 to present: Researcher contract in Aveiro Institute of Materials (CICECO), Department of Chemistry, University of Aveiro. The research position is under the UA/FCT (norma transitoria) contract.

 

-Activity: Coarse-grained molecular dynamics computer modelling of liquid polymers and other amphiphilic molecules in aqueous solutions; characterisation of their onteractions with solid surfaces and applications in the extraction of valuable compounds.

 

From November/2017 to December/2018: Researcher contract in Aveiro Institute of Materials (CICECO), Department of Chemistry, University of Aveiro. The research 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 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:Postdoctoral contract 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. Development of a novel atomistic molecular dynamics computer model to address LDHs in solution using GROMACS.

 

From April/2016 to July/2016:Researcher contract in FCUP, University of Porto 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 simulation framework to study the initial synthesis stages of periodic mesoporous silica over a wide range of cationic surfactant concentrations. It has been obtained, as a first time, the detailed phase diagram of C16TAB surfactant in aqueous solution. The effect of surfactant and temperature was successful tackled in which the phase transitions and coexistence lines were in good aggrement with experimental results.

 

From July/2015 to March/2016:Postdoctoral contract 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: Development of a computational simulation framework for molecular dynamics simulations to study the ionic exchange between the layered double hydroxide (LHD) materials. Grand Canonical Monte Carlo (GCMC) simulations with the RASPA package to analyse the adsorption isotherms of different compounds in metal organic frameworks (MOFs) such as UIO-66, MIL-140A, MIL-140B, IRMOF13, IRMOF14, UiO-66-DUT and UiO-66-CF3.

 

September/2013 to June/2015:Postdoctoral contract in the Requimte Rede de Quimica e Tecnologia, FCUP, University of Porto 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:Postdoctoral contract in FEUP, Chemical engineering faculty, University of Porto in a project 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: Development of a MARTINI-based coarse-grain model platform for silica/surfactant water solutions. 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 and the active role of silica in the initial stages of the MCM-41 mesoporous synthesis among other important achievements.

 

From April/2010 to August/2011:Postdoc 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: Development of a Monte Carlo code to study the carbon dioxide solid phase. Different force field for the liquid-vapor equilibrium were attempted, namely TraPPE, Zhang, MSM and EPM2 and benchmarked.

 

Scientific Production

-29 publications in international peer-reviewed scientific journals with more than 300 citations overall with a h-index of 12.

-3 book chapter published.

 

Scientific Projects

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

 

Participation in national/international conferences

-8 oral comunications in national and international conferences.

-35 Panel communications in national and international conferences.

 

Supervision

1 PhD. student as a co-supervisor, 1 MSc student and 1 post-doctoral researcher.

 

Selected Scientific Articles

-"Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions"

German Perez-Sanchez, Nicolas Schaeffer, Andre M. Lopes, Jorge F. B. Pereira and Joao A. P. Coutinho. Phys. Chem. Chem. Phys., 2021, 23, 5824.

 

-"Unveiling the phase behavior of CiEj non-ionic surfactants in water through coarse-grained molecular dynamics simulations"

Emanuel A. Crespo, a Lourdes F. Vega, b German Perez-Sanchez and Joao A. P. Coutinho. Soft Matter, 2021, Advance Article.

 

-"Unravelling the Interactions between Surface-Active Ionic Liquids and Triblock Copolymers for the Design of Thermal Responsive Systems"

German Perez-Sanchez, Filipa A. Vicente, Nicolas Schaeffer, Inees S. Cardoso, Soonia P. M. Ventura, Miguel Jorge, and Joaao A. P. Coutinho. J. Phys. Chem. B 2020, 124, 7046−7058.

 

-"Rationalizing the Phase Behavior of Triblock Copolymers through Experiments and Molecular Simulations"

German Perez-Sanchez, Filipa A. Vicente, Nicolas Schaeffer, Ines S. Cardoso, Soonia P. M. Ventura, Miguel Jorge, and Joao A. P. Coutinho. J. Phys. Chem. C 2019, 123, 21224−21236.

 

-"Multifunctionality in an Ion-Exchanged Porous Metal−Organic Framework"

Sergio M. F. Vilela, Jorge A. R. Navarro, Paula Barbosa, Ricardo F. Mendes, German Perez-Sanchez, Harriott Nowell, Duarte Ananias, Filipe Figueiredo, José R. B. Gomes, João P. C. Tomee, and Filipe A. Almeida Paz. J. Am. Chem. Soc. 2021, 143, 1365−1376.

 

-"Using coarse-grained molecular dynamics to rationalize biomolecule solubilization mechanisms in ionic liquid-based colloidal systems"

Henrique Bastos, Ricardo Bento, Nicolas Schaeffer, Joao A. P. Coutinho and German Perez-Sanchez. Phys. Chem. Chem. Phys., 2020,22, 24771-24783.

 

-“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. Perez-Sanchez, Szu-Chia Chien, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Peter A. Monson and Miguel Jorge, Chem. Mater., 2016.

 

Research career summary:

My 11 years career after my PhD. defense was mainly focused on developing MARTINI-based coarse-grained (CG) models for molecular dynamics (MD) simulation of diverse amphiphilic compounds to analyse their self-assembly under different conditions. From non-ionic compounds such as liquid polymers to cationic/anionic surfactant and ionic liquid CG models were successfully developed. In parallel, Monte Carlo (MC) and MD at atomistic level simulations were also developed where I was the great opportunity to stay in close contact with experimentalists. My main research line is now focused on CG models for copolymer aqueous solutions covering two main applications: as drug nanocarriers and in extraction/purification of valuable compounds from aqueous solutions such as proteins or drugs. Additionally, I am developing a CG-MD framework to tackle their interactions with solid surfaces such as silica with important applications in drug delivery such silica nanoparticles. After my Phd. (2010), in my first postdoc stage, I performed (University of Vigo) MC simulations (in house Fortran code) to study the phase behaviour of CO2 solid phase. I benchmarked different literature models for the liquid-vapor equilibrium, characterising one of the main transitions in the CO2 solid phase. In this stage, I had the opportunity to collaborate with great researchers in the area such as Prof. Carlos Vega (UCM) and Prof. Manuel Piñeiro (UVigo). In 2011, I moved to Portugal (UPorto) to develop a CG-MD model to study the initial stages of periodic mesoporous silica (PMS) synthesis under the supervision of Dr. Miguel Jorge. A novel particle inside the MARTINI force field was successfully developed for tetra orthosilicate (TEOS) molecules, necessary to understand the initial stages of the MCM-41 PMS materials. Several articles were published in this topic, being the most important the "Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers" (Chem. Mater. 2016, 28, 8, 2715–2727) with a journal impact factor of 9.5. In this work, the role of the TEOS in the surfactant self-assembly was analysed, tipping the balance to one of the two opposing experimental synthesis pathways that had been struggling since 1990. Furthermore, the same experimental conditions for the MCM-41 synthesis were reproduced by CG-MD simulations as a first time. In 2015, besides the PMS computational studies, I carried out two different computer simulation studies, one based in atomistic model, concretely, a new atomistic framework for Layered Double Hydroxide (LDH) materials (with applications as drug nanocontainers or in specialized coatings to prevent corrosion) aqueous solutions was developed ion a collaboration with Dr. Richard Gomes and Dr. Joao Tedim (CICECO, UAveiro). This AA-MD model for GROMACS was able, as a first time, to simulate a LDH in bulk solution to mimic the natural ion exchange between the LDH interlayer spaces and the surrounding solution (Applied Clay Science, 163, 2018, 164-177 and Applied Clay Science, 198, 15 2020, 105842). Our LDH model opened the door to simulate LDH under realistic conditions where the ions in the LDH interlayer spaces had to be fixed during the simulation before. In parallel and up to date, I also performed MC simulations using the RASPA package to study the selectivity of ethane/ethylene in diverse Metal Organic Framework (MOF) Materials under different pressures. In our MC simulations, the MOF deformation was mimicked to analyse the impact in the adsorption and selectivity of important components in the chemical industry, such as ethane and ethylene (ACS Appl. Mater. Interfaces 2019, 11, 30, 27410 with an impact factor of 8.5) and more recently in rare-earth-phosphonate MOFs to analyse the separation of C2H2 from CO2 from a complex ternary gas mixture composed of CH4, CO2, and C2H2 where the experimental results were supported by detailed theoretical calculations (J. Am. Chem. Soc. 2021, 143, 3, 1365 with an impact factor journal of 14.6).
Currently, my main research topic is mainly based on developing CG-MD models under the MARTINI force field, concretely for triblock copolymers, also known as Pluronics or Poloxamers. The CG-MD model was developed to encompass their thermo response behaviour and the impact of adding other amphiphilic compounds or inorganic moieties. Since the literature attempts could not properly tackle this feature under a unique and transferable model, I developed a general CG-MD MARTINI framework for diluted Pluronic solutions, commonly used in the industry for extraction/purification of valuable compounds in the chemical and pharmaceutical industry as well as nanocarriers for drug delivery. Our Pluronic CG-MD model was able to capture the micelle distribution of archetypical Pluronics in water (J. Phys. Chem. C 2019, 123, 21224) and the impact of different ionic liquids in their thermo response behaviour (J. Phys. Chem. B 2020, 124, 32, 7046 and Phys. Chem. Chem. Phys., 2021,23, 5824). I am co- supervising a PhD. student who is carrying out CG-MD model for surfactant with interest in the chemical and oil industry such as the imidazolium-based ionic liquid, developing a detailed CG model able to reproduce with unprecedented detail the entire phase behaviour and the impact the alkyl-chain length (Journal of Colloid and Interface Science, 574, 15 2020, 324) and Poly(oxyethylene) alkyl ethers (CiEj) in aqueous solutions (Soft Matter, 2021, Advance Article).

Other Activities and Skills

-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) 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 Prof. Michael E. Fisher. In the PhD., I began a collaboration with remarkable theoreticians in the critical phenomena such as Prof. Mikhail Anisimov and Prof. Jan Sengers besides Prof. Michael E. Fisher. In 2007 I joined Prof. 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 Prof. Luis Romaní and Prof. 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 Prof. Legido Soto in the University of Vigo for one year under the supervision of Prof. 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 Prof. Carlos Vega (UCM). In 2011, I moved to the University of Porto to study the synthesis of periodic mesoporous silica (PMS) by computer simulations under the supervision of Dr. Miguel Jorge and a stage in the University of Massachusetts in the group of Prof. Peter Monson. In 2015, I joined CICECO (UAveiro) Gomes’s group to continue the study of PMS and a computational model for molecular dynamics simulations in layered double hydroxide materials (LDH) as well as a computational characterisation of adsorption in metal organic framework materials (MOF). Recently I joined Prof. João Coutinho's group as to study the phase behaviour of amphiphilic compounds and the great opportunity to stay in close contact with experimentalists.

My main research expertise and ongoing work is based on coarse-grained MARTINI-based molecular dynamics simulations models with the GROMACS package for copolymer solutions and mixtures with ionic liquids bearing in mind their applications in extraction/purification of valuable compounds and as thermo response systems used in drug delivery.

Main research lines:

A)Coarse-grain model for triblock copolymers (Pluronics) in aqueous solutions and mixtures with ionic liquids. This work is focused in the purification/extraction processes of biomolecules by computer simulations.

B)Coarse-Grain model for silica/surfactant materials in water. This model can be summarised in three articles (Langmuir 2013, Chem. Mater. 2017 and JPCC 2017) and it shed light into the synthesis of complex system such as the (Mobil Composition of Matter Materials) MCM family.The silica oligomerization is being developed in the current SILVIA’s project (CENTRO-01-0145-FEDER-31002) financed by Fundação para a Ciência e a Tecnologia (FCT).

C)Layered double hydroxide materials (LDH) atomistic model for MD simulations was developed to mimic the LDH with different counterions in the LDH basal space. An additional research topic involved in the absorption in metal organic framework (MOF) materials through Gran Canonical Monte Carlo simulations.

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