Predicting Phase-Transition in Phase Change Materials Slurries: A Molecular Simulation Approach

Autores/as

DOI:

https://doi.org/10.31908/19098367.3302

Palabras clave:

energy efficiency, molecular descriptors, molecular dynamics, phase-change materials

Resumen

Molecular dynamics simulations were performed to investigate the phase-transition behavior and thermophysical properties of octadecane–water phase-change slurries across the solid–liquid transition range of the paraffin phase. Octadecane was used as a model system to assess the capability of the method to describe phase transitions at the molecular level. Diffusion coefficients, radial distribution functions, specific volume, rotational time correlation functions, and thermal conductivity were systematically evaluated as functions of temperature. All descriptors consistently identified the transition between 308 and 318 K, confirming the coherence of the simulation framework. Although the simulated transition temperature was slightly higher than experimental values, the expected thermophysical trends were accurately reproduced, demonstrating that molecular dynamics is a reliable tool for analyzing and optimizing phase-change materials for thermal energy storage applications.

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Biografía del autor/a

  • Isabel Lado-Touriño, Universidad Europea de Madrid

    She received the Ph.D. degree in Chemical Sciences (Physical Chemistry) from the University of Santiago de Compostela, Santiago de Compostela, Spain, in 1996. From 1996 to 2001, she was Associate Professor at the Institut Supérieur des Matériaux du Mans, Le Mans, France. Since 2001, she has been a faculty member at Universidad Europea de Madrid, Spain, where she is currently Full Professor and Principal Investigator of the NANO-UEM Research Group. Her professional experience includes university teaching, supervision of undergraduate and postgraduate theses, and leadership of competitive research projects. Her research focuses on molecular simulation of nanomaterials for biomedical applications and energy-related technologies.

  • Rosario Gómez de Merodio Perea, Universidad Europea de Madrid,

    Rosario Gómez de Merodio Perea received a B.Sc. in Industrial Engineering from Universidad Politécnica de Madrid, Spain, in 2008, an M.Sc. in Industrial Engineering from Universidad Europea de Madrid, Spain, in 2011, an M.Sc. in Education and ICT from Universitat Oberta de Catalunya, Spain, in 2015, and a Ph.D. in Control Engineering and Intelligent Systems for Health and Environment from Universidad Europea de Madrid, Spain, in 2023 (Extraordinary Doctorate Award, 2024). She is currently Associate Professor and Vice-Dean of the Design and Management area at Universidad Europea de Madrid. In 2024, she served as Director of the Online Department in the Faculty of Design and Creative Technologies. Previously, she worked as an industrial engineer at EULEN S.A. and at General Electric. Her research activity focuses on molecular modeling and simulation applied to advanced materials, sustainable cementitious composites, nanomaterials, and energy efficiency.

  • Olga Bernaldo Pérez, Universidad Europea de Madrid

    Olga Bernaldo holds a PhD in Multidisciplinary Engineering from the European University of Madrid (2017), a master’s degree in Renewable Energies from the same university (2013), and a bachelor’s degree in Geological Sciences from the Complutense University of Madrid (1995). She currently works as the director of the master’s program in Renewable Energy Transition in the Department of Industrial Engineering and as a lecturer in the Department of Civil Engineering at the European University of Madrid (Spain). Previously, she worked at IIC and later as director and CEO of Mekano Instrumentación, where she focused on the instrumentation and monitoring of civil engineering projects. Her research interests include Sustainable Development and its implementation in Higher Education Institutions; International Development Cooperation and Sustainability in areas related to water, renewable energies, and energy efficiency; and the study and analysis of learning methodologies, having participated in various projects.

  • Norma López Pérez, Universidad Europea de Madrid

    A professor at Tecnológico Nacional de México. Instituto Tecnológico de Pachuca. Previously, she served as Head of the High Voltage Laboratory Test, Plant Quality Manager, and Quality & Continuous Improvement Coordinator for 10 years in world-class electrical companies such as AEG, Alstom, and Areva. She holds a B.Sc. in Electrical Engineering from Instituto Tecnológico de Pachuca and an M.Eng. in Quality and Productivity from Instituto Tecnológico y de Estudios Superiores de Monterrey. She is currently enrolled in the Doctorate Program Industrial Instrumentation (Universidad Europea de Madrid), applied to intelligent transport and sustainable energy, with the doctoral project: Development and characterization of new phase change materials to improve the energy efficiency of buildings. Additionally, she conducted research focused on innovation and linkage models. 

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Publicado

2026-08-04

Número

Vol. 20 Núm. 40 (2026)

Sección

Artículos

Licencia

Derechos de autor 2026 Isabel Lado-Touriño, Rosario Gómez de Merodio Perea, Olga Bernaldo Pérez, Norma López Pérez

Creative Commons License

Esta obra está bajo una licencia internacional Creative Commons Atribución-NoComercial 4.0.

Cómo citar

[1]
I. Lado-Touriño, R. Gómez de Merodio Perea, O. Bernaldo Pérez, and N. López Pérez, “Predicting Phase-Transition in Phase Change Materials Slurries: A Molecular Simulation Approach”, Entre cienc. ing., vol. 20, no. 40, pp. 9–16, Aug. 2026, doi: 10.31908/19098367.3302.
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