Speaker: Dr. Ruben Santamaria, University of Mexico and University of Arizona
Topic: “Thermodynamics of nanoscopic particle systems”
Time: 2 pm Friday April 25
Place: P-148 (Refreshments will be served at 1:45 pm in P-145A)
Abstract:
A model for the confinement of systems with a finite number of particles, like clusters and molecules, together with the expressions of temperature, pressure and volume that determine the thermodynamic state of the imprisoned system of particles is presented. The model departs from the Zwanzig-Langevin theory, generalizing it to include pressure effects. The model is applied to investigate the thermal and pressure stability of clusters on the one hand, and a set of prebiotic compounds, on the other, with implications, respectively, on the core composition of Jovian planets and the origin of organic compounds in the pristine state of Earth. The simulations are performed using a combination of Born-Oppenheimer trajectory and density functional theory in CPU-GPU computer architectures.