Highlights of current group projects
Direct and selective conversion of natural gas into liquid chemicals such as methanol and formaldehyde (collectively called “C1-oxygenates”) is an important step towards efficient and more environmentally friendly usage of natural gas resources. This proposed synthesis route would avoid the intermediate energy-intensive step of syngas production. We are interested in optimizing a solution for this complex process in terms of conversion and yield using both homogeneous and heterogeneous catalysis processes.
Understanding the stability of a drug product is tremendously important for protecting patient safety and developing robust products. An ability to predict early in the development stage with quantitative accuracy what may happen during the shelf life of a given pharmaceutical product is valuable, and may significantly affect product development strategy. We are interested in developing a fully automated tool for API degradation prediction. This effort involves identification of API sites likely to undergo oxidation, and implementation of on-the-fly quantum chemical kinetic rate calculations. The resulting software tool will be capable of self-learning, as previously calculated rates will be used as training data for future estimations.
Oxy-fuel combustion is a method implemented in power plants in which the air is being separated prior to combustion. Only the oxygen stream of the separated air (with some nitrogen impurities) is used as the oxidizer. The main advantage of this method is that the effluent practically consists of a CO2/H2O mixture rather than CO2/N2/H2O, making the produced CO2 separation trivial. This approach allows for subsequent utilization or sequestration of the CO2. Since this technique requires a significant recycle stream ratio to control the flame temperature, pollutants such as sulfur and nitrogen oxides (SOx, NOx) are circulated as well, resulting in higher concentration of these species inside the combustor relative to conventional combustion. We are interested in studying the effect these species have on the combustion process, including their cross-reactivity.
Efficient usage of thruster engine fuel for attitude and in-orbit control of satellites and spacecraft is immensely important: it saves on the mass that needs to be sent to space, and may elongate the vehicle lifetime. Our group is interested in understanding the oxidation of space propulsion diamine fuels (both traditionally used hydrazine as well as “green” ammonium dinitramide based propellants). The decomposition mechanisms of these fuels are characterized by complex pressure-dependent networks and species that require multi-reference quantum-chemical treatment, and are largely not understood. Due to the highly toxicity of these materials, our group only focuses on the theoretical aspects of this problem and is looking to collaborate with an external agency to benchmark our predictive models.
Dehydrogenation and aromatization of C2-C4 light alkanes derived from naphtha cracking and natural gas is an attractive process for the production of aromatic compounds. The later are important feedstock for the petrochemical and fuel industries. Our group is interested in studying these processes both theoretically and experimentally, to gain better understanding of the process and optimize the working conditions.