The thermodynamics of gaseous mixtures has a variety of applications ranging from humidity standards to the design of turbines for power generation. Advanced concepts for reduced-carbon power generation involve compressed gas mixtures containing water, carbon dioxide, and other common gases; accurate thermophysical properties over wide ranges of temperature are important for the design of such systems. In most cases, the key parameters are the virial coefficients (deviations from ideal gas) for the unlike molecular pairs. Reliable data for such systems are scarce. Our effort to produce virial coefficients has two complementary components. On the theoretical side, quantum-mechanical methods are used to derive accurate potential energy surfaces between molecules of industrial importance. The virial coefficients at any temperature of interest can then be obtained from statistical mechanics with accuracy limited only by the quality of the potential. On the experimental side, we can make precise density measurements at temperatures up to 773 K which can be used to validate (and in some cases calibrate) the theoretically calculated values.

 

key words

Advanced power cycles; Carbon dioxide sequestration; Computational chemistry; Equations of state; Experimental measurements; Thermophysical properties; Virial coefficients;

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants