ABACUS Repository

Institutional repository of the Universidad Europea where the scientific production of its research community is collected. The purpose of the repository is to provide access and visibility to this work by gathering, preserving and disseminating this production.

 

Recent Submissions

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Molecular Dynamics Study of Thermal Transition Mechanisms in Octadecane-Based Phase Change Slurries
(2026) Lado Touriño, María Isabel; Bernaldo Pérez, María Olga; López Pérez, Norma
Phase change materials have attracted considerable attention for thermal energy storage applications due to their ability to store and release latent heat during phase transitions. In this work, molecular dynamics simulations were employed to investigate the thermophysical behavior and phase transition mechanisms of octadecane–water phase change slurries.
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Oxygen Activation Mechanisms on AuₓCuᵧ Surfaces: A DFT Perspective
(2026) Lado Touriño, María Isabel; Cerpa Naranjo, Arisbel; Roldán Matilla, Miriam
Bimetallic Au–Cu surfaces exhibit tunable catalytic properties that are highly sensitive to surface composition and atomic arrangement. Cu incorporation into Au modifies oxygen activation pathways and reactive oxygen species generation, which are central to catalytic and antimicrobial functionalities. Atomistic understanding of these effects is essential for the rational design of Au–Cu nanomaterials. In this work, we investigate these effects at the atomic level using density functional theory calculations to elucidate how surface composition and atomic arrangement in Au–Cu systems govern oxygen activation and reactive oxygen species formation.

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