After my physics degree in 2006 (University of Vigo, Spain), I was fascinated in the thermodynamics of critical phenomena, presenting my PhD. in 2010 entitled “Asymmetric critical behaviour 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 Profs. M. Anisimov, J. Sengers and Michael E. Fisher (University of Maryland, USA) and a research stage with the Prof. W. Schröer (Bremen Universität, Germany). From 2010 to 2011, I began with computer simulations at the University of Vigo tackling the CO2 phase equilibria. In 2012, I moved to University of Porto (Portugal) to continue my research performing All-Atom (AA-MD) and coarse-grained (CG-MD) simulations to study the synthesis of nano porous materials. In this stage, I collaborated with Profs. Peter Monson and Scott Auerbach (University of Massachusetts, USA) in a research stage to implement silica reactions in CG-MD simulations. In last 5 years, I developed a novel AA-MD model for layered double hydroxide materials (LDH) complete immersed in water (never attained before). Conversely to previous computer models, this model resembled the natural exchange between molecules inside the LDH and those that are in the solution, mimicking the real experimental process. In addition, I performed a new computer approach using Monte Carlo (MC) simulations (RASPA code) to provide insight into the adsorption and selectivity of diverse metal organic materials (MOF). The novelty consisted of simulating defects and deformations that can occur during the experimental synthesis of MOFs. Thus, a deformation was created from the ideal unit cell by displacing the organic linkers with the aim to assess their effect on the adsorption/selectivity properties that were obtained in experiments. The results of the MC simulations showed how these induced deformations impact the absorption/selectivity of ethane/ethylene in diverse MOFs. In this stage, I was collaborating with reputed experimentalists such as Prof. Christian Serre (École Normale supérieure Paris). Meanwhile, I was also continued with my previous studies of silica-based modelling porous materials in which I co-supervised a Fundação para a Ciência e Tecnologia (FCT) project called “SILVIA Modeling the synthesis to develop an unprecedented computer model to include silica polymerisation reactions my previous CG-MD silica model.5 In this project, a postdoc and a student were hired and the objectives were attained, presenting a new reactive CG-MD model called “Sticky MARTINI”. I also participated in another FCT project as a collaborator “DataCor - Smart Data to Design Corrosion Inhibitors” (POCI-01-0145-FEDER-030256) aimed to create a computer model database to connect LDH properties with their anticorrosion applications. In 2018, I joined Prof. João Coutinho’s group with the aim to create and lead a computer modelling division devoted to the characterisation of their extraction/purification experimental studies. In this period, I successfully developed a novel CG-MD model for Pluronic aqueous solutions in close contact with experimentalists (the same recipe will be followed in this proposal). This model was able to overcome the limitations shown by previous literature attempts, mainly based in ad hoc models, and focused on narrow purposes. The Pluronic CG-MD model allowed to analyse the impact of adding different compounds such as ionic liquids (ILs) besides shedding light into some unknown questions of cloud point temperature experiments performed in our laboratory. I also developed other novel CG-MD frameworks, involving diverse amphiphilic compounds used in extraction/purification processes, which allowed a deep analysis of different surfactant and micellar solutions for trapping biomolecules, evaluating the effect of pH, temperature, and concentration.