Accurate Determination of Rates/Products and Mechanistic Study of Gas-Phase Chemical Reactions Relevant for Extraterrestrial Atmospheres

Investigador/a: 

Dr. Juan M. López Encarnación (juan.lopez15@upr.edu)

TItan-atmosphere-chemistry-Juan-Lopez.pngDescripción de la investigación: “A very accurate determination of low-temperature (100K - 200K) rate constants and the structural/energetics of the products on a particular chemical reaction either by computational or experimental approaches is imperative for a reliable atmospheric photochemical modeling, which can be used to compare with and/or explain to the observations done by different space missions with the ultimate goal of characterize the chemical evolution and composition of these complex systems. Because the kinetics and mechanistic aspects of many chemical reactions that take place on these bodies are unknown or limited by the temperatures range and pressures, these models are calibrated with insufficient experimental data and/or theoretical ones and forced to extrapolate the rates to the temperature and pressure required in the specific planetary condition, making these models inaccurate. In this fundamental study, the focus will be on carrying out very accurate first-principles quantum mechanical computations of rate constants, structural and energetics characterizations of reactants, intermediates, transition-states and products of important chemical reactions taking place at Titan’s atmosphere, i.e., the largest Saturn’s moon. Beyond Titan, outcomes of this basic investigation should be applied on data analysis of other NASA’s current and/or future missions exploring another planet and their satellites who sustains similar temperature and pressure conditions.”