Germán Pérez-Sánchez

Depois de alguns altos e baixos quando estava na escola primária e secundária, iniciei os estudos quando progredi para os estudos de formação profissional, na área da mecânica automóvel (1995-2000). Felizmente, conheci um professor de física que sabia como motivar um aluno desbotado. Assim, após a minha licenciatura, não hesitei em encaminhar os meus estudos para a Física na Universidade de Vigo (em 2000) onde, após a minha licenciatura em 2005, continuei com o meu doutoramento (concluído em 2010) que foi orientado pelos Profs. Luis Romani e Claudio Cerdeiriña (Universidade de Vigo). No meu doutoramento, estive imerso na Teoria da Escala Completa, amadurecida para vapor e compostos líquidos em torno de pontos críticos pelo Professor Michael E. Fisher (Universidade de Maryland). Nesta etapa, tive a honra de trabalhar em estreito contato com eminentes Professores como os Profs. Jan V. Sengers e Mikhail Anisimov (ambos no Departamento de Engenharia Química e Biomolecular da Universidade de Maryland). Depois do meu doutoramento, foquei-me no computador simulações, tema em que ainda estou a trabalhar. Realizei simulações MD seguindo estratégias multiescala, all-Atom (AA) a coarse-grained (CG), bem como simulações Gran Canonical ensemble Monte Carlo. Abordei a síntese e as propriedades de diversos materiais, desde sílica nanoporosa (Mobil Composition of Mater, MCM) até materiais de hidróxido duplo em camadas (LDHs) ou lançando luz sobre algumas questões experimentais encontradas na síntese e outras propriedades de absorção/separação de estruturas orgânicas metálicas (MOFs) (J. Am. Chem. Soc. 2021, 143, 1365 e ACS Appl. Interfaces 2019, 11, 27410). Para a sílica nanoporosa MCM, desenvolvi uma nova abordagem de simulação computacional de grão grosso que ajudou a equilibrar duas vias experimentais de síntese do MCM-41 (Chem. Mater. 2016, 28, 2715). Este estudo rendeu a um novo desafio que era como lidar com reações químicas em condições realistas, nunca tentado para esta classe de sistemas usando simulações CG-MD. A ideia foi financiada através de um projeto de investigação da FCT em que fui coorientador. O objetivo foi alcançado através da introdução de um novo paradigma para realizar reações químicas em simulações CG-MD baseadas no campo de força MARTINI, seja qual for a natureza do composto (npj Computational Materials, 2022, 8:49). Para sistemas LDH, uma nova estrutura de simulação AA-MD foi desenvolvida para simular uma nanopartícula de LDH completamente imersa em solução, sem artefactos ou restrições que foram usados na literatura, assemelhando-se assim à síntese experimental (Applied Clay Science, 163, 201, 164).
As aplicações dos sistemas acima mencionados em tratamentos médicos me incentivaram a conduzir minha pesquisa sobre extração/purificação de fármacos e capacidades de carga/liberação de soluções micelares de surfactantes como nano contentores (PCCP, 2021, 23, 5824; PCCP, 2020,22, 24771; Langmuir, 2023, 39, 2692; J. Phys. Chem. B, 2024, 128, 6151). Desenvolvi um modelo baseado em CG MARTINI para soluções micelares de copolímero tribloco, Plurónico ou Poloxâmero, (J. Phys. Chem. C, 2019, 123, 21224; J. Phys. Chem. B, 2020, 124, 7046) que são utilizados em tratamentos terapêuticos para doenças oncológicas, entre outras aplicações importantes. Também estou interessado em abordar as interações entre superfícies sólidas (sílica e grafeno que podem se assemelhar à superfície de nanopartículas usadas como nano contentores de drogas), surfactantes e membranas biológicas (formadas por fosfolipídios e lipossacarídeos). A simulação CG-MD pode revelar os intrincados aspetos físico-químicos e estruturais por trás de vazamentos precoces de drogas (que induzem toxicidade e apoptose celular) e multirresistência (MDR). Assim, um modelo computacional confiável pode se assemelhar a abordagens experimentais e avaliar o impacto das condições cercadas quando a droga ou corante é carregado nos nanocontentores. Atualmente estou focado em simulações de peptídeos curtos derivados de zwitteriônicos α-hélices simples (SAHs) formados por lisina não aromática (LYS) e ácidos glutâmicos (GLU) que são UV-ativos e luminescentes comprimentos de onda quase UV em solução. Estou realizando simulações AA-MD para analisar o impacto do número de grupos LYS e GLU e seu arranjo mútuo na formação de estruturas secundárias que podem produzir características importantes para aplicações médicas e na indústria.

CURRICULUM VITAE
Academic degrees:
-Ph.D. 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).
Scientific activities
 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.
From Nov./2005 to March/2010
Post-graduate fellows and collaborations in scientific projects during the PhD:
-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.
-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.
-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
Reference: 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.
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”
-Reference: 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).
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”
-Reference: 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”
-Reference: SAESCTN-PIIDT/1/2011
-Supervisor: Prof. Maria Natália Dias Soares Cordeiro, Química e Bioquímica, Facultade de Ciencias da Universidade do Porto (FCUP).
-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).
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).
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).
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).
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”
-Reference: 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).
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.
-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).
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.
-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. 
Publications
Books:
1.Book
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

2. Book:
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
3. Book:
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
Scientific articles in peer-review journals:
symbol * means articles as corresponding author.
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.
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.
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. 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
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.
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.
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.
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.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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.
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*.
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.
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*.
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.
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.
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.
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.
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.
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.
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.
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.
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.
35. Name of the journal: Advanced Theory and Simulations, (2022), 2200628.
Title: “Multiscale Computational Approaches toward the Understanding of Materials”
Authors: Marta Bordonhos, Tiago L. P. Galvão, José R. B. Gomes, José D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenço, José M. Pereira, Germán Pérez-Sánchez, Moisés L. Pinto, Carlos M. Silva, João Tedim, Bruno Zêzere 
36. Name of the journal: Langmuir, (2023), 39, 7, 2692–2709
Title: “Rationalizing the Design of Pluronics–Surfactant Mixed Micelles through Molecular Simulations and Experiments”
Authors: Divya Patel, Germán Pérez-Sánchez, Miguel Jorge, Debes Ray, Vinod K. Aswal, Ketan Kuperkar, João A. P. Coutinho, and Pratap Bahadur.
4.2.37 Name of the journal: Journal of Molecular Liquids, (2023), 371, 121154.
Title: “Self-assembling micelles of lipopolysaccharides (LPS) for loading hydrophobic (bio)molecules”
Authors: Mariana A. Noronha, Natália A. D'Angelo, Germán Pérez-Sánchez, Patrícia Severin, Mary Ann Foglio, Tamar L. Greaves, Jorge F.B. Pereira, and André M. Lopes.
38. Name of the journal: Separation and Purification Technology, (2023), 319, 124070.
Title: “Extraction of natural colorants using supramolecular solvents composed of Triton X-114 and ionic liquids”
Authors: Cecília Naomi Nakamura, Nathalia Vieira Porphirio Veríssimo, Fernanda Oliveira, Clarissa P. Frizzo, Germán Pérez-Sánchez, João A.P. Coutinho, Jorge F.B. Pereira and Valéria C. Santos-Ebinuma.
39. Name of the journal: Colloids and Surfaces A: Physicochemical and Engineering Aspects, (2023), 670, 131583.
Title: “Coarse-Grain Molecular Dynamics Simulation Framework to Unravel the Interactions of Surfactants on Silica Surfaces for Oil Recovery”
Authors: Germán Pérez-Sánchez*, Filipa Costa, Gonçalo M.C. Silva, Manuel M. Piñeiro and João A.P. Coutinho.
40. Name of the journal: PCCP, (2023), 25, 26327-26340
Title: “Exploring the impact of sodium salts on hydrotropic solubilization”
Authors: Jordana Benfica, Afonso C. Martins, Germán Pérez-Sánchez, Nicolas Schaeffer* and João A. P. Coutinho.
41. Name of the journal: Ind. Eng. Chem. Res., (2023), 62, 5658−5667
Title: “Using the SAFT-γ-Mie to Generate Coarse-Grained Force Fields Useable in Molecular Dynamics Simulations: Describing the Micellar Phases of Polyalkylglycols in Aqueous Solutions”
Authors: Gonçalo M. C. Silva, Germán Pérez-Sánchez, Diego A. Pantano, Sophie Loehlé and João A. P. Coutinho*.
42. Name of the journal: J. Phys. Chem. B, (2024), 128, 6151−6166
Title: “Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance”
Authors: Divya Patel, Nitumani Tripathi, Payal Vaswani, Germán Pérez-Sánchez, Dhiraj Bhatia, Ketan Kuperkar,* João A. P. Coutinho, and Pratap Bahadur.
43. Name of the journal: J. Chem. Phys., (2024), 160, 144107
Title: “Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation”
Authors: Ángel M. Fernández-Fernández, Álvaro Bárcena, María M. Conde, Germán Pérez-Sánchez,
Martín Pérez-Rodríguez and Manuel M. Piñeiro*.
 Additional skills
Stays in foreign institutions:
1 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
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2 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
3 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

Post-degree courses:
Organizer: University of Vigo
Date: Biennium 2005/2007
Designation: PhD. program in applied physics Master equivalence.
Course 05/06
Subjects    Credits    mark
Thermophysics Features on Fluids.    4    4 of 4
Critical Phenomena in Binary Mixtures    4    4 of 4
Methods in Thermal Analysis    4    4 of 4
Theoretical Methods in Molecular Structures    4    4 of 4
Thermodynamics Properties in No-Electrolytes Dissolutions    4    4 of 4
Course 06/07
Subjects    Credits    mark
Physical Properties of Liquids and Critical Phenomena    6    4 of 4
Theoretical Models of Liquid States and Molecular Simulation    6    4 of 4
Course of computer programming
“Computational Science Summer School 2010”
Organizer: 
Centro de Supercomputación de Galicia, CESGA.
Place: Santiago de Compostela
Date: 21 of June to 05 of August 2010.
Scheme:
-Fortran Language.
-C Language.
-Computational Math.
-Introduction of algorithm in scientific applications.
-Parallel programming in Open MP.
-Parallel programming in MPI.
-Tools in parallel applications: Debugging and efficiency.
Simulation skills:
-Fortran code and bash scripting
-Unix/Linux environment.
-Molecular Dynamics GROMACS package. All-Atom and Coarse-grain level of system description.
-Molecular and crystallographic tools programs: VMD, Molden, Packmol, XCrysDen, Poreblazer, TRAVIS, Avogadro and other open-source programs.
-RASPA package for Grand Canonical Monte Carlo simulations used in Metal Organics Framework (MOF) adsorption materials.
Teaching in Higher Education:
2008/09
-Teaching in the degree in Agricultural Technical Engineering, Faculty of Sciences of Ourense, University of Vigo.
Subject: Physical Fundamentals of Engineering.
Number of hours: 5
-Teaching in the Physics degree, Faculty of Sciences of Ourense, University of Vigo.
Subject: Experimental Techniques of Electromagnetism.
Number of hours: 25
-Teaching in the Physics degree, Faculty of Sciences of Ourense, University of Vigo.
Subject: Extension of Electromagnetism.
Number of hours: 15
-Teaching in the Physics degree, Faculty of Sciences of Ourense, University of Vigo.
Subject: Electromagnetism.
Number of hours: 5
2009/10
-Teaching in the Physics degree at the Faculty of Sciences of Ourense (University of Vigo) granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for doctoral students.
Subject: Statistical Physics.
Number of hours: 30
-Teaching in the Physics degree at the Faculty of Sciences of Ourense (University of Vigo) granted by the Secretary of State for Universities and Research, Ministry of Education and Science within the university training program for doctoral students.
Subject: Experimental Techniques of Electromagnetism.
Number of hours: 20
2023
-Teaching duties at the University of Aveiro.
Subject: Laboratory of thermodynamics and statistical physics.
Time schedule: 30 Hours.
Faculty of Physics, University of Aveiro.
-Teaching duties at the University of Aveiro.
Subject: Laboratory of Mechanics.
Time schedule: 30 Hours.
Faculty of Physics, University of Aveiro.
Supervised students:
1. PhD in Chemical Engineering
I was the co-supervisor of a PhD. student Emanuel Crespo who developed a thesis entitled “Development of transferable molecular models for the oil & gas industry” in 2019 focused on the development, improvement, and analysis of transferable molecular models to address complex systems of interest in the oil and Gas industry. Concretely, my co-supervision was mainly focused on the development of a novel coarse-grained molecular dynamics (CG-MD) approach for computer simulations to address the complex interactions between silica-based surfaces, oil, and aqueous solutions of surfactants. These are the basic ingredients used in enhanced oil recovery (EOR) processes. The CG-MD framework was able to provide a significant insight on how the detachment of oils from silica surfaces occurs when aqueous solutions of non-ionic or cationic surfactants are used. Our computational approach somehow resembles the process used in the oil industry to retrieve the remained oil attached to the surface of seabed oil reservoirs. Two chapters of the PhD. were devoted in this issue, one of them was an enhanced CG-MD model to tackle the entire phase behavior of cationic imidazolium based (CnmimCl) from which encouraging results were found in evaluating different CnmimCl alkyl chain lengths (n = 4, 8, 10, 12, 14 and 16). The CG-MD simulations reproduced, with unprecedented detail, the entire experimental phase diagrams besides the impact the alkyl-chain length. The other chapter was devoted to the development of a CG-MD approach to address the phase behavior of non-ionic CiEj (i, j = 1…n) Poly(oxyethylene) alkyl ethers surfactants in aqueous solutions. The phase behavior of (CiEj) in aqueous solutions, commonly used in the industry for removal/recovery of oil from natural resources. The thesis was finished and presented in September 2021 and produced two publications (Journal of Colloid and Inter. Science, 2020, 574, 15, 324 and Soft Matter, 2021, 17, 5183) and another one is being curated.
2. Master Thesis in Biotechnology (2019/20)
I supervised a Biotechnology student Henrique Xavier Santos Bastos “Towards an understanding of biomolecule partition in amphiphilic systems: development of a molecular dynamics framework” developed in the biennium 2019/20. This project aimed the characterization of ammonium-based ionic liquids and Pluronic solutions in the extraction and delivery of important biomolecules and drugs, such as the gallic acid (GA) or ibuprofen. A multiscale strategy was used, from quantum calculations to the use coarse-grained molecular dynamics (CG-MD) simulations using the GROMACS package. The project tackled different cationic amphiphilic compounds, from surfactant-like to hydrotropy compounds in aqueous solutions, to analyze their impact in the partition of GA. Concretely, the trimethyl-tetradecylammonium chloride ([N1,1,1,14]Cl) was selected as a surfactant, the tetrabutylammonium chloride ([N4,4,4,4]Cl) as a hydrotrope, and the tributyl-tetradecylammonium chloride ([N4,4,4,14]Cl) as a system combining the characteristics of the above compounds. The phase separation and novel applications were conducted and explored under different temperature, concentration, and pH conditions. The CG-MD simulations showed that dispersive interactions between the above amphiphilic compounds and the GA are generally the driving force in the GA solubilization. Interestingly, electrostatic interactions enter a play as soon as the GA becomes deprotonated, conditioning its arrangement inside the micelle and thus the solvation mechanism. The hydrotropic mechanism of [N4,4,4,4]Cl corroborated recent models based on the formation of a hydrotrope-solute aggregates driven by dispersive forces. The project opened the door for the use of a transferable and easy-to-use CG-MD computer approach to analyze the partition and solubilization of biomolecules, being an important complement to experimental studies. The results were published in PCCP, 2020, 22, 24771.
3. Master Thesis in Biotechnology (2021/22)
I supervised a Biotechnology student Filipa Costa (2021/22) to perform coarse-grained molecular dynamics (CG-MD) simulations tackling diverse aqueous solutions of surfactants aimed to recover oil from the silica-based surfaces in the so-called enhanced oil recovery (EOR) process. This project was a continuation of the CG-MD framework opened in the PhD. of Emanuel Crespo mentioned above. The CG-MD model was based in the recently released MARTINI 3.0 force field where literature atomistic molecular dynamic simulations were used to validate the silica-surface. Non-ionic CiEj and cationic CTAB surfactants were selected in this project and the student extended previous validated parameters for these surfactants in the previous force field MARTINI 2.2 version to the new MARTINI 3.0. Several CG parameters from MARTINI 3.0 were attempted until match the micellar size distribution obtained with the former MARTINI 2.2 and thus, with literature data. Remarkably, the MARTINNI 3.0 CG models enhanced the results obtained using the former MARTINI 2.2 force field. Once the CG-MD models for our aqueous solutions of surfactants and the silica surface were validated (the selected oils, dodecane and eicosane models are already validated in MARTINI 3.0) four different non-ionic CiEj (C8E6, C8E12, C12E6, C16E12) and the cationic C16TAB surfactants at different concentrations were used to attempt both, the dodecane and eicosane removal from silica surfaces.
Important conclusions were obtained from the CG-MD simulations, showing that overall non-ionic CiEj and cationic C16TAB tested surfactants, the non-ionic C8E6 was the only one that completely detached the dodecane – partially for eicosane systems – from the silica surface. Conversely, when the hydrophilic content is increased, C8E12, the dodecane or eicosane were only partially detached from the silica surface, independently of the surfactant concentration. When the hydrophobicity is increased whilst maintaining the hydrophilic content of the C8E6, the C12E6 partially detached dodecane and eicosane from the silica surface, displaying a similar scenario found in the C8E12 system. Thus, by increasing the hydrophobic or hydrophilic character of C8E6, namely C8E12 and C12E6, these surfactants were not able to remove the dodecane nor eicosane from the silica surface. Increasing the hydrophilic and hydrophobic content, C16E12, a similar behavior to what it was found in the C12E6 and C8E12 systems was obtained with a partial detachment of dodecane or eicosane. With the cationic CTAB surfactant, the impact of charged moieties was evaluated. However, despite being structurally like the non-ionic CiEj surfactants in terms of amphiphilic character and its distribution, the C16TAB could not detach dodecane nor eicosane from the silica surface. In fact, not only the oil remained completely attached to the surface but the C16TAB moieties too, no matter the concentration was, hindering the oil detachment process. The C8E6 surfactant shows that the hydrophilic/hydrophobic balance was optimal to detach the dodecane from silica surfaces but only under diluted conditions (8%wt and 13%wt concentrations). Furthermore, this project demonstrated the ability of MARTINI 3.0 to model CiEj and CTAB aqueous solutions on tackling multi-component systems such as in EOR processes used in the oil industry. A per-review scientific article is being written gathering the results of this project.
Financed scientific projects:
1.Project: “Coarse-grained molecular dynamic simulation framework to unveil the interactions between mixtures of diverse nature Pluronic in aqueous solutions”
2023-05 to 2024-05 | Grant funded by Fundação para a Ciência e a Tecnologia (Lisboa, PT).
GRANT_NUMBER: 2022.15575.CPCA.A2
Role: PI.
Objectives and brief description: The strategy presented in this project pursues a better understanding of Pluronic micelle formation aiming the characterization of molecule-scale interactions of the self-assembly of Pluronic mixtures in aqueous solutions. Diverse Pluronic entailing different hydrophilic polyethylene oxide (PEO) and the hydrophobic polypropylene oxide (PPO) content were selected bearing in mind their applications in liquid-liquid extraction (LLE) of valuable compounds. Based in experimental results (no published yet and waiting for some computer simulation insight) of small angle neutron scattering (SANS) to analyse the shape/size of the aggregates whilst the phase separation analysing their cloud point temperatures (CPT). SANS and CPT experiments showed that Pluronic mixtures allows a precise control of their thermo-response behaviour, crucial in LLE, although yields a very intricate scenario. This project aims to provide a molecule-scale scenario on the self-assembly and micelle formation of selected Pluronic mixtures in aqueous solutions used in liquid-liquid extraction (LLE) throughout a coarse-grain molecular dynamic (CG-MD) computer simulation approach. Prior to the Pluronic mixtures attempt, aqueous solutions for the above mentioned Pluronic were attempted to ensure that the selected CG-MD model (DOI: 10.1021/acs.jpcc.9b04099) captures their micelle size distributions, finding a very good agreement with experiments.
2.Project: “Recovery and separation of platinum group metals and rare earth elements from spent automotive catalytic converters” 
GRANT_NUMBER: 2022.04478.PTDC
Call identification: Concurso de Projetos de I&D em Todos os Domínios Científicos - 2022
Global budget: 249.705,27 €
Period: from 01-02-2023 to 31-01-2026
Role: research collaborator with dedication time of 20 %.
Objectives and brief description: The PlatILPlus project aims to develop eco-friendly yet readily applicable methodologies for the valorisation of SACCs by hydrometallurgical processes through the recovery and separation of PGMs and REEs, reducing environmental waste production and converting them into a source of valuable raw materials. More details: https://platilplus.wixsite.com/platilplus
3.Project: “Unveiling the capacity of Poly(oxyethylene) alkyl ethers CiEj surfactants for oil extraction in silica/water environments through coarse-grain molecular dynamic simulations”
2021-11 to 2022-02 | Grant funded by Fundação para a Ciência e a Tecnologia (Lisboa, PT).
GRANT_NUMBER: CPCA/A1/394985/2021
Role: PI.
Objectives and brief description: The objective described in the work plan was achieved and the 83000 CPU hours requested were totally used. Oblivion's submitted simulations were run in 16 cores each which was the optimal configuration (a brief benchmark of computational performance was run before the production simulations) for the simulation boxes. On summary, the requested CPU hours proved that the proposed silica/surfactant computer framework can be used as a valuable tool to evaluate oil recovery from natural deposits.
Main Conclusions:
The coarse-grained molecular dynamic (CG-MD) simulations showed the difficulty of ionic surfactants like CTAB systems to recover oil from silica surfaces as some experiments (diluted or concentrated CTAB solutions were not able to recover dodecane nor eicosane from the silica surface). Conversely, anionic CiEj surfactants exhibited a better recovery capacity. However, not all CiEj configurations were able to recover dodecane or eicosane from the silica surface. The i an j subscripts denote the number of carbon atoms which conforms the hydrophobic tail and j the number of ethylene oxide hydrophilic units, respectively. Thereby, different i and j configurations were built (C12E6, C16E12, C16E8, C8E6, C8E12) and different concentrations in aqueous solution were evaluated (8%, 13%, 30% and 60% wt). The simulation boxes were built as follows: silica sheet (5000 silica CG beads which is around 20000 silica atoms) at the bottom on which a dodecane layer (1664 CG molecules) was arranged, followed by 500 CiEj CG surfactants and over it, the water CG beads (each CG bead entails 4 water molecules). The CG-MD NVT simulations were run for 1 microseconds of simulation time and provided some clues on how i, j and surfactant concentration impact the recovery of dodecane and eicosane. Only the C8E6 was able to complete recover dodecane or eicosane from the silica surface where the concentration strongly affects this capability. Only for diluted C8E6 concentrations, the dodecane was completely removed from silica whereas for 30 and 60%wt, only some dodecane molecules were partially absorbed. The other tested CiEj only partially recover dodecane. Conversely, none of the CiEj systems were able to recover eicosane attached to the silica surface. The increased hydrophobicity when compared with dodecane, made the oil absorption process more difficult. In this regard, more simulation time could be necessary to evaluate whether the process requires more time when eicosane is used.
4.Project: “DataCor: Dados Inteligentes para Desenhar Inibidores de Corrosão”
| Grant funded by Fundação para a Ciência e a Tecnologia (Lisboa, PT).
GRANT_NUMBER: POCI-01-0145-FEDER-030256 and PTDC/QUI-QFI/30256/2017
Budget: 199.812 €
Role: Collaborator.
Period: 07/2018 to 07/2022
Objectives and brief description: 
Based in the wide number of corrosion inhibitors available in literature, a way to organise them in an efficient way will allow a quick access and comparison to develop novel tailor-made inhibitors. CORDATA will be an open data management application (https://datacor.shinyapps.io/cordata/) that will select the most appropriate corrosion inhibitor for specific application.
5.Project: “SILVIA - Modeling the Synthesis of Silica Materials via Multiscale Computer Simulations.”
GRANT_NUMBER: CENTRO-01-0145-FEDER-31002.
Call identification: 02/SAICT/2017 
Global budget: 199.498 €
Period: 2018/2021
Role: Co-PI.
Objectives and brief description: 
I was the co-supervisor of this project (three years) aimed to create a novel coarse-grained molecular dynamics (CG-MD) framework to reproduce chemical reactions and complete my previous studies on the synthesis of MCM-41 using CG-MD simulations in which the degree of silica polymerization had to be fixed. Hence, the next step forward was modelling chemical reactions whilst tackling surfactant self-assembly simultaneously. The CG-MD model preserves the essential advantages of the MARTINI framework simplicity, speed, and transferability  whilst simulating chemical reactions in a feasible computer time. The two researchers hired in this project faced this complicated task by including a new and more complex CG model for tetraethyl orthosilicate (TEOS). The new approach consisted in the incorporation of virtual sites (VS) and “sticky” particles (SP) which can emulate the tetrahedral alignment of silica condensation besides the Si-O bonds and Si-O-Si angles. Concretely, the silicate model comprises a new SSi bead surrounded by four VS and four SP, establishing two tetrahedra in a stellated octahedron so-called RSi (Reactive Silica) for neutral and deprotonated species. This clever perspective was the key point to realistically describe the Si-O-Si chemical bond formation and breakage throughout a careful balance between attractive and repulsive interactions between VS and SP sites in neighbor RSi particles. The RSi model includes a central SSi MARTINI bead, four SP and four VS where their intermolecular energy interactions which were carefully calibrated by analyzing the fraction of RSi that are bonded to “n” other RSi moieties as a function of time. Thus, an aqueous solution of neutral silicates was simulated under experimental conditions where the molar fraction of coordinated silica oligomers as a function of time besides the degree of condensation were successfully compared with experimental data and implicit solvent Monte Carlo (MC) simulations found in the literature. Afterwards, the impact of silica oligomerization in the phase behavior of C16TAB aqueous solutions was evaluated. For instance, when anionic silicates are arranged over C16TAB micelle surface, attractive electrostatic interactions between silicates promoted their condensation, somehow resembling the synthesis of MCM-41 nanoparticles. Thus, the objectives of the projects were attained and the so-called Sticky MARTINI model (npj Computational Materials, 2022, 8:49) opened the door not only to explore the mechanisms behind the synthesis of mesoporous silica-based materials but also, introduced a new paradigm mimicking the formation and breakage of chemical bonds without stopping the simulation avoiding ad hoc force fields or unrealistic conditions.
6.Project: “Coarse-grain computer model to unravel key aspects in phospholipid-based biological membranes-drug nanocarriers interactions”
GRANT_NUMBER: 2023.10643.CPCA.A2
Global budget: 5954 €
Period: 05/2024 to 05/2025
Role: PI.
Objectives and brief description: 
The project tackles, throughout coarse-grain molecular dynamic (CG-MD) simulations, the interactions between well-known biological membranes, namely the negatively charged 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC:POPG) + 1-palmitoyl-2-oleoyl (POPG) that resembles tumoral cell walls and the neutral charged dipalmitoyl phosphatidylcholine (DPPC) related to alveolar lung tissue cells. Two drug nanocarriers will be addressed, the 5th generation of poly(amidoamine) dendrimer (G5 PAMAM), a highly branched positively charged macromolecule composed by a diamino alkyl core and four dendron protruded arms, and two nonionic Pluronic, P123 and F68, formed by combining hydrophilic poly(ethylene oxide) (PEO) and hydrophobic poly(propylene oxide) (PPO) blocks. Two antitumoral drugs, the positively charged Doxorubicin (DOX) used in many treatments such as lymphomas, breast, lung, cervical or head tumors and the neutral charged gemcitabine (GEM) applied on testicular, breast, ovarian, lung, pancreatic or bladder cancers, will be loaded in the above nanocarriers. Based on validated parameters, CG-MD will be developed for each phospholipid membrane in aqueous solution in contact with the selected preloaded nanocarriers at two drug-loading capacities and under physiological conditions. Simulations will be disclosed the role of the charge and nature of membranes, nanocarriers and drugs.