The project aimed to study ZIF-8/PVDF composites at the nanoparticle level using a coarse grained model to answer, at the molecular level, questions related to the influence of nanoparticle shape and size on the polymer structuration and gas adsorption. The project also contemplated the development (and assessment) of several force fields, stemming from different potential fitting strategies (MARTINI, force matching and iterative Boltzmann inversion), as well as different mappings for studying bulk ZIF-8. This thesis was supervised by Prof. Rocio Semino (https://www.rociosemino.com/).

Publications related to the project so far:

• https://doi.org/10.1063/5.0145924
• https://doi.org/10.1063/5.0190807
• https://doi.org/10.1021/acs.jctc.4c01341

Publication I assisted with:

• https://doi.org/10.1021/acsapm.4c02014

Courses were about fundamentals of material’s science and applications within a diverse spectrum. My specialization (as well as internship and Mater thesis) was directed towards computer simulations (especially classical molecular dynamics). The topic of my Master thesis in particular was on evaluating a given force field on what concerns its ability to reproduce the specific heat capacity at constant pressure (in liquid and solid phases), self-diffusion coefficients and melting point of CaO using classical molecular dynamics, and was made under the supervision of Noel Jakse.

Publications my work assisted with to one extent or another:

• https://doi.org/10.1016/j.calphad.2020.101764
• https://doi.org/10.1063/1.5141841
• https://doi.org/10.1088/1361-648x/abfc0f

GPA: 3.36

A spectrum of courses within mathematics, chemistry and physics exist throughout a 5 year Chemical Engineering degree in Brazil. Guided by my interest, my focus was always on

• Differential and Integral calculus
• Physical Chemistry & Classical Thermodynamics
• Analytical Geometry
• Linear Algebra
• Differential equations

Fundamentals of chemistry and physics were also, naturally, learnt. The former encapsulated fundamentally classical mechanics, with the learning of quantum mechanics coming later. Statistical mechanics, electromagnetism, fundamentals of solid state chemistry and density functional theory came along as “extra-curricular activities”, since these are not comprised in a standard Chemical Engineering degree.

Side jobs I had as an undergraduate:

• Teaching assistant of the mathematics department (PUC-MG) on analytical geometry and differential and integral calculus.
• Research assistant at the Universidade Federal de Minas Gerais (PUC-MG) on the project “Advanced Water Treatment to Public supply during emergency situations”.

No industrial-related activity was taken at the time, with my focus always being academia on its classical definition (I believe I would hate industry-type of work).

Acknowledgements :

• to my excellent professors at PUC-MG: Flaviana Dutra, Marcelo Viana, Claudete Botaro, Laura Hamdan, Barbara Ricci, amongst many others.