Physical Properties of confined water

• Grant number: 26/02616-9
• Support Opportunities: Scholarships abroad - Research Internship - Scientific Initiation
• Start date: August 31, 2026
• End date: December 17, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Ricardo Paupitz Barbosa dos Santos
• Grantee: Thiago José Thomé
• Supervisor: Merabia
• Host Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil
• Institution abroad: Université Claude Bernard Lyon 1, France
• Associated to the scholarship: 25/25460-1 - Molecular dynamics simulations of confined water, BP.IC

Abstract

As described in the original project approved by FAPESP (2025/25460-1), we propose the realization of an internship of the student at the Institut Lumière Matière-ILM, from Université Claude Bernard-Lyon 1 in France during the second semester of 2026. During this period, the student will be under the supervision of Professor Samy Merabia, who is CNRS research director and the co-advisor of this proposal. One important benefit of the period abroad will be the opportunity to interact directly with Professor Merabia's group as well as with the experimental group from iLM which is investigating the phenomena discussed in the proposal(e.g. DOI:10.1016/j.ijheatmasstransfer.2023.123868 and DOI:10.1016/j.carbon.2024.119445). The investigations will be focused on the physics of heat and mass transfer phenomena of water interacting with porous carbon membranes and Carbon Nanotubes(CNT), maintaining the perspective to use the proposed approach in the analysis of promising technological applications in nanofluidic devices, such as desalination membranes and heat transfer devices. We aim to apply atomistic molecular dynamics methods, in conjunction with reactive potentials such as ReaxFF to study such systems and determine, for instance if this methodology is able to describe correctly the rate of heat transfer at the CNT/water interface. This will allow us to assess the quality of the description provided by reactive potentials in comparison to traditional methods(e.g. Lennard-Jones and/or coulombic attraction TIP4P2005). The development of the study proposed here will be important for the deepening of the knowledge regarding the use of sophisticated descriptions of interatomic interactions in the study of confined water systems. Quantitative and qualitative analysis will be performed for the heat and fluid transfers in carbon-based nanostructures. In this context, water interacting with single-wall carbon nanotubes of different chiralities under several environments will be investigated. (AU)