Background and activities
My research activities have been focused on the method development and application of Molecular Dynamics techniques to describe and characterize porous media, biomolecule transport, soft matter materials, fluid-fluid interfaces and solid-fluid inter-phase regions, for which studies have been conducted with a multi-scale perspective. Computations have been performed from a quantum mechanics level resolution and the performed upper scale simulations provided valuable input for continuum models.
The fields in which I adopted the studied techniques, are:
- Adsorbent Porous media;
- Biomolecule adsorption on active porous layers;
- Mechanical description of solid-soft matter interphase; and
- Multi-functional surfactant: inter-phase distribution and micelle formation.
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry.
- (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP. vol. 19.
- (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation. vol. 12 (11).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).
- (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B. vol. 119 (33).
- (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
- (2014) Multiscale modeling of mass transfer and adsorption in liquid-liquid dispersions. 1. Molecular dynamics simulations and interfacial tension prediction for a mixed monolayer of mono- and tetracarboxylic acids. Industrial & Engineering Chemistry Research. vol. 53 (29).
- (2014) Multiscale modeling of mass transfer and adsorption in liquid-liquid dispersions. 2. application to calcium naphthenate precipitation in oils containing mono- and tetracarboxylic acids. Industrial & Engineering Chemistry Research. vol. 53 (29).
- (2014) Aggregates of poly-functional amphiphilic molecules in water and oil phases. Colloid Journal of the Russian Academy of Science. vol. 76 (5).
- (2014) Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus. The European Physical Journal E : Soft matter. vol. 37 (103).
- (2014) Structure and Orientation of Tetracarboxylic Acids at Oil-Water Interfaces. Journal of Dispersion Science and Technology. vol. 35 (7).
- (2014) Modeling the construction of polymeric adsorbent media: Effects of counter-ions on ligand immobilization and pore structure. Journal of Chemical Physics. vol. 140 (8).