Revolutionizing Molecular Thermodynamics by Water and Electrolytes

Projektbeschreibung

Herausforderungen zur Revolutionierung der molekularen Thermodynamik nutzen

Die molekulare Thermodynamik spielt eine wichtige Rolle bei der Weiterentwicklung verschiedener wichtiger Technologien und bei der Modellierung, dem Design und der Optimierung einer Vielzahl von Systemen in der Produkt- und Verfahrenstechnik. Leider stehen unsere derzeitigen thermodynamischen Modelle und Theorien vor kritischen Herausforderungen beim Umgang mit Wasser und Elektrolyten. Das ERC-finanzierte Projekt REMOTE zielt darauf ab, die molekulare Thermodynamik durch die Entwicklung genauer und präziser Theorien und Modelle zu revolutionieren, die unsere derzeitigen Theorien und Modelle übertreffen. Um dies zu erreichen, wird das Projekt unser Verständnis der zugrundeliegenden Physik erforschen, erweitern und vertiefen. Hierzu werden Innovationen bei quantenchemischen Berechnungen, infrarotspektroskopischen Messungen und molekulardynamischen Simulationen kombiniert, um wichtige Erkenntnisse und Durchbrüche zu erzielen.

Ziel

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.