Germán Pérez-Sánchez
  Researcher  
   
  e-mail: gperez@ua.pt  
  department: Chemistry  
  office: 29.3.32  
   
  group: 6 - computer simulation and multiscale modeling
 
  direct url: https://www.ciceco.ua.pt/gperez  
  research group: PATh: Process and Product Applied Thermodynamics  
   
Biography

After some ups/downs when I was at the primary and secondary school, I engaged the studies when I progressed to the professional training studies, within the field of car mechanics (1995-2000). Fortunately, I met a physics teacher who knew how to motivate a faded student. Thus, after my graduation, I did not hesitate to direct my studies to Physics at the University of Vigo (in 2000) where after my graduation in 2005, I continued with my PhD. (Finished in 2010) which was supervised by Profs. Luis Romani and Claudio Cerdeiriña (University of Vigo). In my PhD., I was immersed in the Complete Scale Theory, matured for vapor and liquid compounds around critical points by Professor Michael E. Fisher (University of Maryland). In this stage, I was honoured to work in close contact with eminent Professors such as Profs. Jan V. Sengers and Mikhail Anisimov (both in the Chemical and Biomolecular Engineering Department of the University of Maryland). After my PhD., I encouraged to continue my research career focused on computer simulations, topic in which I still working on. I performed molecular dynamic simulations following multi scale strategies (atomistic to coarse-grained) as well as canonical ensemble Monte Carlo simulations. I addressed the synthesis and properties of diverse materials, from nano porous silica (Mobil composition of Mater MCM family) to layered double hydroxide (LDHs) materials or shedding light into some experimental issues found in the synthesis and further absorption/separation properties of metal organic frameworks (MOFs). For the MCM nano porous silica, I was devoted in the development of a novel coarse-grained computer simulation approach which helped to tip the balance between two conflicting experimental MCM-41 synthesis pathways (Chem. Mater. 2016, 28, 2715). This study yielded to a new challenge which was how to deal with silica chemical reactions present in the synthesis of MCM-41 materials. This was never attempted before for this class of systems and using a coarse-grained computer simulation approach, where realistic conditions must be followed. This task was developed under a project financed by the Portuguese government (FCT) in which I was de co-supervisor. The objective was attained introducing a new paradigm to perform chemical reactions in coarse-grained molecular dynamic simulations based in the MARTINI force field and is functional whatever the nature of the compound is (npj Computational Materials, 2022, 8:49).

I was also dedicated on modelling layered double hydroxide (LDH) materials at the atomistic scale, developing a novel molecular dynamic computer simulation framework in which a LDH could be simulated as a first time in bulk solution, without artifacts or constraints and resembling the experimental setup (Applied Clay Science 163, 201, 164). Addressing these systems was not a coincidence and the role that they play as nanocontainers, as drug delivery nanocarriers or in absorption/extraction of valuable compounds fascinated me. This led me to address some interesting properties of MOF porous materials throughout Gran Canonical Monte Carlo code (RASPA) simulations, tackling the absorption/separation of different compounds which important applications in the industry (J. Am. Chem. Soc. 2021, 143, 1365 and ACS Appl. Mater. Interfaces 2019, 11, 27410). Later, I joined the Process and Product Applied Thermodynamics (PATh) research group (https://path.web.ua.pt/index.asp) lead by Prof. Dr. Joao Coutinho located at the Aveiro Institute of Materials (CICECO, Universidade de Aveiro) to develop coarse-grain MARTINI-based models for solutions of amphiphilic compounds used in the extraction/purification of valuable compounds. Concretely, I was immersed in the development of a computer framework to tackle micellar solutions of triblock copolymer (Pluronic or Poloxamer). I am very interested in Pluronic not only for its remarkably properties in extraction and purification but also in their applications as nanocarriers for drug delivery in theranostic treatments for cancer diseases. Recently, I started a new challenge in which a coarse-grained molecular dynamic model based in MARTINI 3 is being developed to tackle the recovery of oil from silica-based surfaces, in the so-called enhanced oil recovery (EOR) process, throughout aqueous solutions of surfactants. The computer model aims to resemble how the remained oil attached to the surfaces of natural seabed oil reservoirs is recovered throughout aqueous solutions of surfactants. 

CV

1.-Academic degrees:

-PhD in physics at the University of Vigo (March/2010) with special mention of extraordinary award prize by the University of Vigo.

Title of the thesis:

“Asymmetric Critical Behavior in Liquid-Liquid Transitions: Scaling Formulation and Experiments”

-Certificate of advanced studies, DEA:

Title: “Asymmetric Critical Behavior: Coexistence Curves in Liquid-Liquid Transitions”.

University of Vigo

Date: 2007

-Degree in Physics:

Faculty of Sciences, Campus of Ourense, University of Vigo (October 2005).

2.-Scientific activities

2.1 From Nov./2004 to Nov./2005

Collaboration in the Applied Physics department in the University of Vigo.

Scholar fellow for collaboration in the university departments biennium 2004/05 from “Ministerio de Educación, Ciencia y Deporte” of the Spanish Government.

Fellow application center:

Applied Physics department, University of Vigo, Faculty of Science, As Lagoas S/N

32004 Ourense, Spain.

2.2 From Nov./2005 to March/2010

Post-graduate fellows and collaborations in scientific projects during the PhD:

2.2.1 Fellow to initiate a PhD. under the program “Regional Program of Xunta de Galicia to develop PhD. studies in Galician Universities”

Date: From November of 2005 to April of 2006.

Fellow application center:

Applied physics department, University of Vigo, Faculty of Science, As Lagoas S/N

32004 Ourense, Spain.

Objectives: Finance the university fees to develop a PhD. in one of the universities of Galicia, Spain.

2.2.2 Ministry of Education and Science PhD. fellow under the selected program “Formación de Profesorado Universitario” (FPU).

Date: From April of 2006 to 2010.

Application center:

Applied physics department, University of Vigo.

Objective: Only ten contracts were available per year for Physics PhD. programs overall Spanish universities. Four years of contract to develop and defense a PhD. Under this fellow, a PhD. entitled “Asymmetric Critical Behavior in Liquid-Liquid Transitions: Scaling Formulation and Experiments” and supervised by Prof. Luis Romaní and co-supervised by Claudio Cerdeiriña was developed at the University of Vigo. The aim was including a pressure term in the complete scale equations that describe the behavior around critical points in weakly compressible binary and explore the pressure dependence of the critical parameters. The new equations were used to analyze the asymmetry found in the experimental coexistence curves in the mole fraction, density, or partial density parameters vs temperature planes of many binary liquid mixtures. In this regard, experimental coexistence curve data showed that when one of the above-mentioned mole fraction-temperature, density-temperature, or partial density-temperature planes is asymmetric, the other two are symmetric. Thus, researcher only need to find the proper symmetric coexistence curve which follows the mean field theory (2D-Ising model) of the critical phenomena theory. Thereby, it was only a question of selecting the proper order parameter vs temperature which possesses a symmetric coexistence curve, being the asymmetric ones as a “bad choice”. However, this has not a physical meaning which makes no sense at all. In this regard, the main achievement in my PhD. was that solved the question of the so-called “best order parameter choice” discussed in the literature for many years. Thus, under the complete scaling theory including a pressure term into the complete scale equations of binary mixtures, the asymmetry is related with the difference between the volumes of the molecules that form the binary mixture. This provides a physical meaning into the observed asymmetry of the coexistence curves rather that being a spurious wrong selection of the order parameter choice. In my PhD. I published three articles as a first author, one of them highly cited considering the topic (The Journal of Chemical Physics, 2010, 2010132, 154502) and three as a co-author and related with the critical phenomena of other coexistence curve order parameters such as dielectric constant and heat capacity.

2.2.3 Project collaboration during the PhD.:

-Research project supported by Xunta de Galicia government under “Plan Galego de Investigación, Desenvolvemento e Innovación 2006/10”

-Title of the project: “Asymmetric critical behavior: A detail analysis through liquid-Liquid Transition”

Supervisor: Enrique Carballo González

-Code: PGIDIT06PXIB383282

-Project period: 2006/2009

-Activity: I development a complete scaling formulation based in the previous pure fluid scaling theory established by M. E. Fisher. The candidate developed all the complete scale equations to describe the critical phenomena through different order parameters which describes coexistence curves in binary mixtures of molecular and ionic binary systems. Two stages, one in Bremen (Bremen Universität, Germany) and another in México DF. (UNAM) (four months each) were developed in my PhD. to learn the experimental process followed to obtain the coexistence curves besides addressing the criticality of Ionic Liquid mixtures near the critical point.

2.3 From April/2010 to August/2011

-Research fellow in the framework of “New Units of Research”, regional Galician government in Spain.

-Title: “Application of Molecular Simulation Techniques for Complex Fluids Characterization”

-Code: C916131H6450211

-Supervisor: Manuel Martínez Piñeiro

-Contract period: 18 months.

-Activity: I adapted literature Monte Carlo code to study the solid-liquid-vapor phase behavior of carbon dioxide. I adapted the code to study the carbon dioxide solid phase transitions. I attempted the most important models, TraPPE, Zhang, MSM and EPM2 for vapor-fluid phase. We found that TraPPE force field described better the overall thermodynamics properties and we analyzed the important role of the quadrupole momentum in the solid phase, not seen before. The results were shown in an article as a first author (J. Chem. Phys., 2013, 138, 084506).

2.4 From Nov./2011 to August/2013

-Research fellow 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).

-Title: “Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials”

-Code: PTDC/QUI-QUI/109914/2009.

-Supervisor: José R. B. Gomes and Miguel Jorge.

-Contract period: 20 months.

-Activity: I developed a coarse-grain model for silica/surfactant aqueous solutions to overcome the limitations of previous atomistic scale simulations in this topic. A new coarse-grained parameter for tetra ethyl ortho silicate monomers (TEOS)was validated and included in MARTINI model. This work provided a detailed description of the micelle growth through sphere-to-rod transitions when a silica source is introduced in a micellar solution of C16TAB surfactant as noticed in one of the synthesis pathways of MCM-41 mesoporous silica materials (Langmuir, 2013, 29, 2387).

2.5 From September/2013 to June/2015

-Requimte Rede de Quimica e Tecnologia. Project REQUIMTE-IN (SAESCTN—PIIDT/1/2011) operação NORTE 07-0124-FEDER-00067-Nanoquimica.

-Title: “Computer Modelling of Heterogeneous Catalysis”

-Code: SAESCTN-PIIDT/1/2011.

-Supervisor: Prof. Maria Natália Dias Soares Cordeiro, Química e Bioquímica, Facultade de Ciencias da Universidade do Porto (FCUP).

Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal

-Contract period: 27 months.

-Activity: The previous coarse-grained model for TEOS was used to analyze the initial MCM-41 synthesis stages. TEOS promoted micelle growth by sphere-to-rod transitions yielding rods and after a chemical reaction between TEOS species, the system yields ordered structures depending on the C16TAB concentration such as the hexagonal honeycomb arrangement of MCM-41 materials. The same experimental setup for the MCM-41 synthesis was followed to reproduce the process using our coarse-grained molecular dynamics framework. We successfully reproduced the formation of MCM-41 where the impact of silica and C16TAB concentration, pH and temperature were evaluated (Chem. Mater., 28, 2016, 2715).

2.6 From July/2015 to March/2016

-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.

-Supervisor: Dr. José R. B. Gomes, CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, Portugal.

-Contract period: 9 months.

-Activity: I developed a framework for atomistic scale molecular dynamics simulations to study the ionic exchange between a Layered Double Hydroxide (LHD) template and an ionic water solution. After a validation process, the computer framework was able to stabilize a LDH structure in aqueous solution to study the ionic exchange between the ions inside the LDH layers and those present in water. The LDH interlayer distances were estimated for different encapsulated ions and successfully compared with experiments (Applied Clay Science, 2018, 163, 164). In this article, we demonstrated that our computer framework was able to simulate a bulky LDH as a first time, without artifacts or constrains, allowing a freely ion exchange between the LDH and surroundings.

In this period, following the interest of my institution (CICECO, University of Aveiro) I collaborated with experimental researchers abroad simulations to aid some experimental controversies in the synthesis and adsorption/separation properties in diverse metal organic materials (MOF) such as UIO-66, MIL-140A, MIL-140B, IRMOF13 and IRMOF14, UiO-66-DUT and UiO-66-CF3. Our GCMC simulations proved that the orientation of key linkers inside the MOF structure was the smoking gun behind the experimental issues (ACS Appl. Mater. Interfaces, 2019, 11, 27410 and J. Am. Chem. Soc., 2021, 143, 1365).

2.7 From April/2016 to July/2016

-Research contract 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 Portugal”.

-Title: “Qualidade e Segurança Alimentar-uma Abordagem Nano Tecnológica”

-Head of the group: Prof. Maria Natália Dias Soares Cordeiro, Química e Bioquímica, Facultade de Ciencias da Universidade do Porto (FCUP).

Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal

Contract period: 4 months.

-Activity: The phase diagram of C16TAB aqueous solution phase diagram was obtained and compared with experimental estimates. The coexistence lines were in reasonably good agreement with experiments found in the literature (J. Phys. Chem. C, 2017, 121, 4564).

2.8 From Aug./2016 to Nov./2017

Postdoc fellowship 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.

-Title: “Estudio dos mecanismos de auto-reparação associado a nanocontentores inteligentes”

-Code: BPD/UI89/7145/2016.

-Supervisor: Dr. José R. B. Gomes, CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, Portugal.

-Contract period: 14 months.

-Objectives and activity: Using my previous atomistic computer simulation framework for LDH solutions, it has been demonstrated its ability to tackle more complex molecules (not only small ions) hosted inside the LDH structure. Molecular dynamic simulations agreed with experimental results whilst providing a detailed scenario regarding the interactions between the hosted molecules and the LDH layers (Applied Clay Science, 2020, 198, 105842).

2.9 From Dez./2017 to Jan./2019

Research contract under the project CENTRO-01-0145-FEDER-000005: SusPhotoSolutions: soluções fotovoltaicas sustentáveis. Desenvolvimento de concentradores solares luminiscentes (LSC’s).

-Title: “SusPhotoSolutions: soluções fotovoltaicas sustentáveis. Desenvolvimento de concentradores solares luminiscentes (LSC’s)”

-Head of the group: Prof. João Araújo Pereira Coutinho, CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, Portugal.

-Contract period: 11 months.

-Objective: Characterization of surfactant aqueous solutions for the extraction and purification of bioactive compounds.

-Activity: Collaborate with experimentalists of our group (https://path.web.ua.pt/index.asp) who were devoted on cationic or non-ionic surfactants solutions such as Pluronic, aiming the extraction/purification of valuable compounds. My role was to unravel the phase behavior of their Pluronic solutions throughout coarse-grained molecular dynamics simulations and evaluate the impact of concentration, presence of inorganic, temperature, or pH in the extraction properties. For this task, I developed a new coarse-grained model based in MARTINI for diluted Pluronic aqueous solutions since available literature models failed on capturing the micellar behavior of archetypical Pluronic solutions. The computer model framework developed contributed CICECO’s growing and expertise in the development of computer assisted design model for new suitable extractant systems. Several interesting scientific articles were published in this regard, and it can be seen in the last five years of my scientific publications shown below (some examples: J. Phys. Chem. B, 2015, 119, 15310; J. Phys. Chem. C, 2019, 123, 21224; J. Phys. Chem. B, 2020, 124, 7046; Phys. Chem. Chem. Phys., 2018, 20, 9838).

2.10 From Jan./2019 to date

Research contract under the Portuguese FCT—Fundação para a Ciência e a Tecnologia, I.P., in the scope

of the framework contract foreseen in the numbers 4, 5 and 6 of the article 23, of the Decree-Law 57/2016, of August 29th, changed by Law 57/2017, of July 19th” program.

-Objectives:

A) Designing thermal responsive systems throughout computer simulations; a comprehensive study of copolymers and surface-active ionic liquids mixtures.

B) Unveiling the interactions between non-ionic and ionic surfactants for oil recovery from silica surfaces.

-Head: Prof. João Araújo Pereira Coutinho, CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, Aveiro, Portugal.

-Activity:

A) Continue with the development of coarse-grained molecular dynamics (CG-MD) models to tackle archetypical non-ionic Pluronic aqueous solutions and the impact of adding ionic surfactants used in extraction of valuable compound in liquid solutions. A novel phosphonium-based ILs CG-MD model was developed providing important insights into experimental results regarding the extraction/separation of metals from liquid solutions using hydrophobic deep eutectic solvents (PCCP, 2019, 21, 7462; Green Chem., 2020, 22, 2810; Green Chem., 2021, 23, 4540). Our CG-MD model for Pluronic solutions allowed to characterize the effect of choline-based ILs in F-68 and L-35 Pluronic aqueous solutions observed in experiments (PCCP, 2021, 23, 5824). My experience in biomolecular systems at the atomistic scale for glycine and salt mixtures (Molecular Liquids, 310, 2020, 113044) inspired me to analyze the partition and solubilization of biomolecules (Gallic acid) in different cationic surfactants providing a detailed perspective of the extraction/purification of biological compounds from water (PCCP, 2020, 22, 24771). This work also aimed the master’s degree of one of my Biotechnology degree students in the University of Aveiro. In this regard, I also co-supervised a PhD. chemical engineering student who extended a CG-MD model for imidazolium-based ionic liquid in water to a new level of detail, exhibiting an unprecedented ability to reproduce the entire phase behavior and the impact the alkyl-chain length (Journal of Colloid and Inter. Science, 2020, 574, 15, 324). The phase behavior of Poly(oxyethylene) alkyl ethers (CiEj) in aqueous solutions commonly used in the industry for removal/recovery of oil from natural resources was deeply analyzed (Soft Matter, 2021, 17, 5183).

In this period, I collaborated in the curation, writing and development of a project which was financed by the Portuguese government to develop a new paradigm to tackle chemical reactions in CG-MD simulations under realistic conditions. This project (three years) in which I was the co-supervisor, focused on the chemical reactions of silica (TEOS) monomers in aqueous solution as well as in C16TAB micellar solutions to resemble the synthesis of MCM-41 materials. Experimental data was used to validate our reactive model where two researchers were hired to perform this task and analyze other silica-based systems (Journal of Molecular Liquids, 2020, 316, 113861). This project not only addressed chemical reaction between TEOS silica species whilst its role in the formation of MCM-41 (corroborating my previous CG-MD simulation results in which silica oligomerization could not be taken into account and the oligomer content had to be fixed in each simulation (Chem. Mater., 28, 2016, 2715) but also introduced a general paradigm to perform chemical reactions in CG-MD or even atomistic computer models by adding “virtual sites” with specific potentials (npj Computational Materials, 2022, 8:49).

B) A CG-MD model is being developed to address the interactions between aqueous solutions of surfactants aimed to oil recovery from the silica-based surfaces in the so-called enhanced oil recovery (EOR) processes. The coarse-grained (CG) parameterization is based on MARTINI 3.0 force field of the silica surface was modelled and tested using an atomistic model found in the literature. For this purpose, the density profile of a dodecane layer along the axis perpendicular to the silica surface was compared with experiments and the literature atomistic simulations. Two different non-ionic CiEj and cationic C16TAB aqueous solutions were selected to simulate EOR processes. The CG parameterization in MARTINI 3.0 was based in previous MARTINI 2.2 models where diluted aqueous solutions of CiEj and CTAB surfactants were used to compare their micelle size distributions with experimental literature data. Several CG MARTINI 3.0 parameters were attempted until match their experimental micellar size distributions. Remarkably, the MARTINNI 3.0 CG models enhanced the results obtained with the former MARTINI 2.2 force field and reproduced very well the experimental micelle size distributions. Then, the dodecane and eicosane are being used as oils where four different CiEj (C8E6, C8E12, C12E6, C16E12) and C16TAB surfactants aqueous solutions under different concentrations and temperatures are being addressed to analyze their impact in the removal of both, the dodecane and eicosane that are attached to silica-based surfaces which somehow resembles the remained oil attached to the surfaces of natural seabed oil reservoirs.

3.Scientific Production

-34 publications in international peer-reviewed scientific journals with more than 450 citations overall with a h-index of 17.

-3 book chapter published.

3.1 Scientific Projects

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

3.2 Participation in national/international conferences

-10 oral comunications in national and international conferences.

-40 Panel communications in national and international conferences.

3.3 Supervision

1 PhD. student as a co-supervisor, 3 MSc student.

3.4 Selected Scientific Articles

-“Tuning the ionic character of sodium dodecyl sulphate via counter-ion binding: An experimental and computational study” Front. Mater. 9, (2022), 1011164

Authors: Germán Pérez-Sánchez, Nicolas Schaeffer, Tamar L. Greaves, Jorge F. B. Pereira, and João A. P. Coutinho.

-“Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization” npj Computational Materials, 8, (2022), 49.

Authors: André P. Carvalho, Sérgio M. Santos, Germán Pérez-Sánchez, José D. Gouveia, José R. B. Gomes and Miguel Jorge.

 

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

Authors: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"

Authors: 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"

Authors: 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"

Authors: 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"

Authors: Sérgio 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"

Authors: 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”

Authors: 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”

Authors: German 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.

4.- Publications


4.1 Category: Book chapter
Title of the book:
“La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química. Año 2006”
Chapter: “Termodinámica de Disoluciones en la Región Crítica”
Number and year: Volume 3. year 2006, pp. 132-143.
ISBN-84-934738-3-9

Category: Book of Abstracts
Title of the book:
”2nd Iberian Meeting on Ionic Liquids”
Chapter: “Coulombic versus Solvophobic Criticality”
Number and year: Volume 205. year 2011, pp. 54-55.
ISBN-978-84-9887-716-8

Category: Book chapter
Title of the book: ”Volume Properties: Liquids, Solutions and Vapour”
Chapter: “Critical Behaviour: Pure fluid and Mixtures”
Number and year: Volume 1. year 2014, pp. 326-344. Edited by Emmerich Wilhelm and Trevor M. Letcher.
Published by the Royal Society of Chemistry, www.rsc.org
ISBN: 978-1-84973-899-6

4.2 Scientific articles in peer-review journals:
Notes: My name was underlined and the symbol * means those articles in which I was the corresponding author.

4.2.1 Name of the journal: Fluid Phase Equilibria, 258 (2007), 7.
Title: “Solution thermodynamics near the liquid–liquid critical point I. First-order excess derivatives”
Authors: P. Losada-Pérez, M. Blesic, G. Pérez-Sánchez, C. A. Cerdeiriña, J. Troncoso, L. Romaní, J. Szydlowski, and L. P. N. Rebelo.

4.2.2 Name of the journal: Journal of Chemical Physics, 130 (2009), 044506.
Title: “Thermodynamic consistency near the liquid-liquid critical point”
Authors: P. Losada-Pérez, G. Pérez-Sánchez, C. A. Cerdeiriña, J. Troncoso and L. Romaní.

4.2.3 Name of the journal: Journal of Chemical Physics, 132 (2010), 154502.
Title:“Asymmetric Criticality in Weakly Compressible Liquid Mixtures”
Authors: G. Pérez-Sánchez, P. Losada-Pérez, C. A. Cerdeiriña, J. V. Sengers, and M. A. Anisimov

4.2.4 Name of the journal: Journal of Chemical Physics 132, (2010), 214503.
Title:“Critical Behaviour of Static Properties for Nitrobenzene-alkane Mixtures”
Authors: G. Pérez-Sánchez, P. Losada-Pérez, C. A. Cerdeiriña, and J. Thoen

4.2.5 Name of the journal: Journal of Chemical Physics, 132, (2010), 154509.
Title: “Heat Capacity Anomalies along the Critical Isotherm in Fluid-Fluid Phase Transitions”
Authors: P. Losada-Pérez, G. Pérez-Sánchez, J. Troncoso, and C. A. Cerdeiriña.

4.2.6 Name of the journal: Physical Review E, 81, (2010), 041121.
Title: “Dielectric constant of Fluids and Fluid Mixtures at Criticality”
Authors: Patricia Losada-Pérez, Germán Pérez-Sánchez, Claudio A. Cerdeiriña, and Jan Thoen.

4.2.7 Name of the journal: Journal of Chemical Physics,135, (2011), 214507.
Title: “Thermal properties of solvophobic and coulombic ionic systems near the liquid-liquid critical point”
Authors: P. Méndez-Castro, J. Troncoso, G. Pérez-Sánchez, J. Peleteiro, and L. Romaní.

4.2.8 Name of the journal: Langmuir, 29 (2013), 2387.
Title: “Modelling Self-Assembly of Silica/Surfactant Mesostructures in the Template Synthesis of Nanoporous Solids”
Authors: G. Pérez-Sánchez, José R. B. Gomes, and Miguel Jorge.

4.2.9 Name of the journal: Journal of Chemical Physics 138, (2013), 084506.
Title: “Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole”
Authors: G. Pérez-Sánchez, D. González-Salgado, M. M. Piñeiro, and C. Vega.

4.2.10 Name of the journal: J. Chem. Thermodyn., 65, (2013), 131.
Title: “Highly precise liquid-liquid equilibrium and heat capacity measurements near the critical point for [Bmim][BF4]+ 1H, 1H, 2H, 2H perfluoroctanol”
Authors: G. Pérez-Sánchez, J. Troncoso, P. Losada-Pérez, P. Méndez-Castro, and L. Romaní.

4.2.11 Name of the journal: J. Phys. Chem. B, 119, (2015) 15310.
Title: “Evaluation of the GROMOS 56A CARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems”
Authors: Marta L. S. Batista, Germán Pérez-Sánchez, José R. B. Gomes, João A. P. Coutinho, and Edward J. Maginn.

4.2.12 Name of the journal: Chem. Mater. 28, (2016), 2715.
Title: “Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers”
Authors: Germán Pérez-Sánchez, Szu-Chia Chien, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Peter A. Monson, and Miguel Jorge.

4.2.13 Name of the journal: J. Phys. Chem. C, 121, (2017), 14564
Title: “Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations”
Authors: Szu-Chia Chien, Germán Pérez-Sánchez, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Miguel Jorge, and Peter A. Monson.

4.2.14 Name of the journal: Applied Clay Science, 163, (2018), 164
Title: “A molecular dynamics framework to explore the structure and dynamics of
layered double hydroxides”
Authors: Germán Pérez-Sánchez*, Tiago L.P. Galvão, João Tedim and José R. B. Gomes

4.2.15 Name of the journal: (Molecular Simulation, 44, (2018), Issue 6: Engineered Self-assembly)
Title: “Modelling the self-assembly of silica-based mesoporous materials”
Authors: Miguel Jorge, Andrew W. Milne, Olivia N. Sobek, Alessia Centi, Germán Pérez-Sánchez and José R. B. Gomes.

4.2.16 Name of the journal: Phys. Chem. Chem. Phys., 20, (2018), 9838
Title: “Mechanism of ionic-liquid-based acidic aqueous biphasic system formation”
Authors: Nicolas Schaeffer, Helena Passos, Matthieu Gras, Vijetha Mogilireddy, João P. Leal, Germán Pérez-Sánchez, José R. B. Gomes, Isabelle Billard, Nicolas Papaiconomou and João A. P. Coutinho.

4.2.17 Name of the journal: ACS Appl. Mater. Interfaces, 11, 30, (2019), 27410
Title: “Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks”
Authors: João Pires, Joana Fernandes, Kevin Dedecker, José R. B. Gomes, Germán Pérez-Sánchez, Farid Nouar, Christian Serre, and Moisés L. Pinto.

4.2.18 Name of the journal: Phys. Chem. Chem. Phys., 21, (2019) 7462
Title: “Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems”
Authors: Nicolas Schaeffer, German Pérez-Sánchez, Helena Passos, José R. B. Gomes, Nicolas Papaiconomou and João A. P. Coutinho.

4.2.19 Name of the journal: J. Phys. Chem. C, 123, 34, (2019), 21224
Title: “Rationalizing the Phase Behavior of Triblock Copolymers through Experiments and Molecular Simulations”
Authors: Germán Pérez-Sánchez*, Filipa A. Vicente, Nicolas Schaeffer, Inês S. Cardoso, Sónia P. M. Ventura, Miguel Jorge, and João A. P. Coutinho.

4.2.20 Name of the journal: Green Chem., 22, (2020) 2810
Title: “Non-ionic hydrophobic eutectics – versatile solvents for tailored metal separation and valorisation”
Authors: Nicolas Schaeffer, João H. F. Conceição, Mónia A. R. Martins, Márcia C. Neves, Germán Pérez-Sánchez, José R. B. Gomes, Nicolas Papaiconomou and João A. P. Coutinho.

4.2.21 Name of the journal: Journal of Molecular Liquids, 310, (2020), 113044
Title: “The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies”
Authors: Germán Pérez-Sánchez, Yoselyn S. Santos, Olga Ferreira, João A. P. Coutinho, José R. B. Gomes, and Simão P. Pinho.

4.2.22 Name of the journal: J. Phys. Chem. B, 124, 32, (2020), 7046
Title: “Unravelling the Interactions between Surface-Active Ionic Liquids and Triblock Copolymers for the Design of Thermal Responsive Systems”
Authors: Germán Pérez-Sánchez*, Filipa A. Vicente, Nicolas Schaeffer, Inês S. Cardoso, Sónia P. M. Ventura, Miguel Jorge, and João A. P. Coutinho.

4.2.23 Name of the journal: Journal of Colloid and Interface Science, 574, (2020), 324
Title: “Improved coarse-grain model to unravel the phase behavior of 1-alkyl-3-methylimidazolium-based ionic liquids through molecular dynamics simulations”
Authors: Emanuel A. Crespo, Nicolas Schaeffer, João A. P. Coutinho and Germán Pérez-Sánchez*.

4.2.24 Name of the journal: Journal of Molecular Liquids, 316, (2020), 113861
Title: “Mesoscale model of the synthesis of periodic mesoporous benzene-silica”
Authors: José D. Gouveia, Germán Pérez-Sánchez, Sérgio M. Santos, André P. Carvalho, José R. B. Gomes, and Miguel Jorge.

4.2.25 Name of the journal: Phys. Chem. Chem. Phys., 22, (2020), 24771
Title: “Using coarse-grained molecular dynamics to rationalize biomolecule solubilization mechanisms in ionic liquid-based colloidal systems”
Authors: Henrique Bastos, Ricardo Bento, Nicolas Schaeffer, João A. P. Coutinho and Germán Pérez-Sánchez*.

4.2.26 Name of the journal: Applied Clay Science, 198, (2020), 105842
Title: “Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides”
Authors: Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L. P. Galvão, Dziyana Boiba, Sergey Poznyak, Jorge Carneiro, João Tedim and José R. B. Gomes.

4.2.27 Name of the journal: J. Am. Chem. Soc., 143, 3, (2021), 1365
Title: “Multifunctionality in an Ion-Exchanged Porous Metal–Organic Framework”
Authors: Sérgio M. F. Vilela, Jorge A. R. Navarro, Paula Barbosa, Ricardo F. Mendes, Germán Pérez-Sánchez, Harriott Nowell, Duarte Ananias, Filipe Figueiredo, José R. B. Gomes, João P. C. Tomé, and Filipe A. Almeida Paz.

4.2.28 Name of the journal: Phys. Chem. Chem. Phys., 23, (2021) 5824
Title: “Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions”
Authors: Germán Pérez-Sánchez*, Nicolas Schaeffer, André M. Lopes, Jorge F. B. Pereira, and João A. P. Coutinho.

4.2.29 Name of the journal: Soft Matter, 17, (2021), 5183
Title: “Unveiling the phase behavior of CiEj non-ionic surfactants in water through coarse-grained molecular dynamics simulations”
Authors: Emanuel A. Crespo, Lourdes F. Vega, Germán Pérez-Sánchez*, and João A. P. Coutinho.

4.2.30 Name of the journal: Green Chem., 23, (2021), 4540
Title: “Solvent extraction in extended hydrogen bonded fluids – separation of Pt(iv) from Pd(ii) using TOPO-based type V DES”
Authors: Silvia J. R. Vargas, Germán Pérez-Sánchez, Nicolas Schaeffer, and João A. P. Coutinho.

4.2.31 Name of the journal: npj Computational Materials, 8, (2022), 49
Title: “Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization”
Authors: André P. Carvalho, Sérgio M. Santos, Germán Pérez-Sánchez, José D. Gouveia, José R. B. Gomes and Miguel Jorge.

4.2.32 Name of the journal: Journal of Molecular Liquids, 362, (2022), 119698
Title: “Molecular simulation of methane hydrate growth confined into a silica pore”
Authors: Ángel M. Fernández-Fernández, María M. Conde, Germán Pérez-Sánchez, Martín Pérez-Rodríguez, and Manuel M. Piñeiro.

4.2.33 Name of the journal: Phys. Chem. Chem. Phys., 24, (2022), 21645
Title: “Assessing the hydrotropic effect in the presence of electrolytes: competition between solute salting-out and salt-induced hydrotrope aggregation”
Authors: Afonso C. Martins, Jordana Benfica, Germán Pérez-Sánchez, Seishi Shimizu, Tânia E. Sintra, Nicolas Schaeffer and João A. P. Coutinho.

4.2.34 Name of the journal: Front. Mater. 9, (2022), 1011164
Title: “Tuning the ionic character of sodium dodecyl sulphate via counter-ion binding: An experimental and computational study”
Authors: Germán Pérez-Sánchez*, Nicolas Schaeffer, Tamar L. Greaves, Jorge F. B. Pereira, and João A. P. Coutinho.

5.- Additional skills

5.1 Languages:

Spanish, English, Galician, and Portuguese.

5.2 Stays in foreign institutions:

-Temporary stay granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for PhD. students.
Theme: Measurement and Treatment of Speed of Sound in Ionic Liquids.
Center: Chemistry and Physics department, Faculty of Chemistry in the University of Mexico, UNAM.
Place: México DF Country: México Date: 1-June-2007
Time schedule: 4 months

-Temporary stay granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for PhD. students.
Theme: Measurement and Treatment of Refractive Index and Light Scattering Measurements in Binary Systems.
Center: Institut für Anorganische und Physikalishe Chemie, Universität Bremen
Place: Bremen Country: Alemania Date: 1-July-2008
Time schedule: 4 months

-Temporary stay at the University of Massachusetts with Prof. Peter Monson for a research collaboration under the project entitled “Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials”, (code: PTDC/QUI-QUI/109914/2009) 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).
Theme: “Initial polimerization synthesis of periodic Mesoporous silica by Monte Carlo simulations”
Center: Faculty of Chemical Engineering, University of Massachusetts.
Place: Amherst Country: USA Date: 23/January-2013
Time schedule: 1 month

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.

Research career summary:

After my physics degree in 2006 (University of Vigo, Spain), I was fascinated in the thermodynamics of critical phenomena, presenting my thesis in 2010 entitled “Asymmetric critical behavior in liquid-liquid transitions: Scaling formulation and experiments” which was awarded with a special mention by the University of Vigo. During the PhD., I collaborated with remarkable theoreticians such as the Prof. Dr. Mikhail Anisimov, Prof. Dr. Jan Sengers and Prof. Dr. Michael E. Fisher (University of Maryland, USA) and a research stage with the Prof. Dr. Wolffram Schröer (Bremen Universität, Germany). Afterwards, I focused on All-Atom (AA-MD) and coarse-grained (CG-MD) molecular dynamics simulations (University of Porto, Portugal) to study surfactant self-assembly and their role in the synthesis of nano porous materials. In this period, I joined Prof. Dr. Peter Monson and Prof. Dr. Scott Auerbach (University of Massachusetts, USA) for a research stage to implement silica reactions in CG-MD simulations to reproduce the MCM-41 synthesis (the origins and aim of SILVIA’s FCT project as shown below). In 2015, I joined CICECO (Aveiro Institute of Materials, University of Aveiro in Portugal) to continue modelling silica nano porous materials. I also developed a novel AA-MD computer simulation framework for layered double hydroxide materials (LDH) in bulk solutions, task never attained before. Additionally, I performed Monte Carlo simulations to tackle the absorption and selectivity of ethane/ethylene in diverse metal organic frameworks materials (MOF). In 2018, I joined Prof. Dr. João Coutinho PATh’s group in CICECO (University of Aveiro, Portugal) to lead the computational modelling topic focused on extraction/purification of valuable compounds. I successfully developed a general CG-MD computer simulation framework for Pluronic/aqueous solutions which was not available until date.

I was involved in two Fundação para a Ciência e Tecnologia (FCT) projects; one as co-supervisor in “SILVIA Modeling the synthesis of silica materials via multiscale computer simulations” (CENTRO-01-0145-FEDER-31002). This project was sucessfully finished with an unprecedented CG-MD model able to reproduce chemical reactions under realistic conditions. In this article, the oligomerisation of Tetraorthosilicate (TEOS) species in water can be reproduced and compared with experimental results besides that the model opened the door to analyse chemical reactions and surfactant self-assembly whilst maintaining the actual temperature and density conditions of real silica-based synthesis materials such as the MCM-41. Furthermore, during this time I was also involved in another FCT project “DataCor - Smart Data to Design Corrosion Inhibitors” (POCI-01-0145-FEDER-030256) to create a database to connect the LDH properties and anticorrosion applications.

The main milestones achieved in the last years were published in well reputed journals such as Chemistry of Materials (IP 9.8) or npj Comput. Mater (IP 13) for the CG-MD silica modelling, in JACS (IP 15.4) and ACS Applied Materials&Interfaces (IP 9.2) or in Journal of Colloid Interface Science (IP 8.1) or several Green Chemistry (IP 10.1) presenting different CG-MD models to tackle the phase behavior of complex surfactant solutions for extraction/purification of biomolecules or metals. Recently I focused my main research in the CG-MD general model for Pluronic solutions since those systems are used as nanocarriers for drug delivery. This CG-MD model for Pluronic was a great achievement yielding more than four relevant articles, being one of them hot topic in PCCP journal. I published a total of 34 scientific articles in per review scientific journals and I disseminated their results more than 40 national and international conferences, being 10 of them oral presentations. I also participated in several seminars as a speaker, and I supervised several master student projects and one PhD. thesis as a co-supervisor.

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