Revolutionizing Molecular Thermodynamics by Water and Electrolytes

Descripción del proyecto

Aprovechar los retos para revolucionar la termodinámica molecular

La termodinámica molecular tiene una gran importancia para el desarrollo de diversas tecnologías y la modelización, diseño y optimización de una amplia variedad de sistemas en el ámbito de la ingeniería de productos y procesos. Desafortunadamente, los modelos y teorías termodinámicos actuales tienen limitaciones importantes a la hora de tratar con agua y electrolitos. En el proyecto REMOTE, financiado por el Consejo Europeo de Investigación, se pretende revolucionar la termodinámica molecular mediante el desarrollo de teorías y modelos exactos y precisos que superen a los actuales. Para ello, el equipo del proyecto investigará, ampliará y profundizará en el conocimiento de la física subyacente, combinando innovaciones en cálculos de química cuántica, mediciones espectroscópicas en el infrarrojo y simulaciones de dinámica molecular para obtener conocimientos clave y avances relevantes.

Objetivo

Molecular thermodynamics plays a crucial role in the modeling, design, and optimization of various systems in product and process engineering. Despite significant progress made over the decades, existing thermodynamic models and theories still face significant challenges, particularly when dealing with water and electrolytes. This project seeks to harness these challenges as opportunities to revolutionize molecular thermodynamics by developing novel and physically sound models and theories that surpass current limitations. I aim to deepen our fundamental understanding of the underlying physics and pave the way for a paradigm shift in molecular thermodynamics. By employing a synergistic combination of infrared spectroscopic measurements, quantum chemical calculations, and molecular dynamics simulations, I will go beyond current boundaries and innovate advanced analytical methods to quantify critical structural information that will be used in the development and evaluation of molecular thermodynamic models and theories. I will pioneer the development of a two-state theory for association interactions, explicitly accounting for diverse hydrogen-bonding structures characterized by the Gibbs energy of reactions obtained from quantum chemical calculations. We will lead the way in developing a physically consistent theory for ion-ion Coulombic interactions, unlocking the full potential of the molecular thermodynamic models and theories for electrolyte solutions. Extending beyond the established theories, we will develop novel two-state theories for generally overlooked properties, such as dielectric constant, surface tension, and electrical conductivity. We will further demonstrate how structural information and these less commonly investigated properties can be systematically employed to evaluate and select the most powerful and physically correct models and theories, moving beyond mere parameterization towards a deeper understanding of molecular thermodynamics.