Physical Sciences Division
Malsoon Lee has been working in the field of computational physics and chemistry with an emphasis on studying the phase behavior and reactivity at complex interfaces using a variety of statistical mechanical tools. Her areas of application include studies of catalysis, CO2 sequestration, nuclear waste disposal, clusters, and high-pressure physics. To understand the entropy and enthalpy components of reactivity of these heterophase materials, large-scale high performance computing techniques, such as classical and ab initio molecular dynamics simulations and/or ab initio electronic structure calculations, are employed. With these simulations she applies statistical mechanical techniques to calculate various properties such as enthalpies/entropies of reaction, spectroscopic properties, such as IR or X-Ray spectra, which can be directly compared with experimental observations.
In her career she has developed a variety of codes to calculate structural energetic and spectroscopic properties at elevated temperature and/or pressure condition. Her recent studies have shown water film formation at the H2O/scCO2/mineral interface, expedites canbonate formation in the system. She also studied the effect of confinement and anharmonicity on free energetics of ethanol adsorption in zeolites where she showed the importance of anharmonicity for properly describing the thermodynamic properties in confined spaces.