By Faculty Name

Jennifer Wilcox

Adjunct Assistant Professor

Department: Chemical Engineering
Professional Page
Office: Goddard Hall, 123
Phone: +1-508-831-5493
Fax: +1-508-831-5853
jwilcox@wpi.edu

Educational Background

Research & Teaching Interests

ab initio methods and quantum mechanics; mercury speciation; trace metals in coal combustion flue gases; chemical kinetics; quadrupole mass spectrometry

IQP Advising Interests

air pollution; other renewable energy; solar energy; energy pollution

Research

Applications of ab initio methods to kinetics

The essence of ab initio quantum mechanical calculations is that they are purely theoretical, eliminating some of the weaknesses that pure experimental research has. For instance, ab initio methods allow one to understand complexities such as transition structures, which further allows for the calculations of activation energies and rate constants. The knowledge of rate constants allows one to determine branching ratios and reaction pathways. In addition, theoretical calculations can be performed over broad temperature and pressure ranges, which can be difficult to do experimentally. One usually begins by examining homogeneous gas phase systems, which can be complex on their own. However, with certain approximations and sometimes a combination of some molecular modeling, ab initio techniques can also be applied to heterogeneous systems as well.

Understanding the transport and fate of heavy metals in the atmosphere

Heavy metals such as mercury, arsenic, lead and cadmium are released into the environment by both natural and anthropogenic processes. Currently there is much research involved in developing models to predict the chemical behavior of these species at both the sources of release and in the atmosphere. Understanding the transport and fate will allow for the development of effective strategies to reduce the atmospheric deposition of heavy metals. Developing realistic models requires accurate kinetic data, which can be obtained through a combination of theory and experiment.

Quantum mechanical calculations for many electron atoms require the use of relativistic Effective Core Potentials (ECPs). ECPs treat explicitly only the valence electrons of a given atom, while fixing those electrons that may not actively participate in the chemical reaction. This procedure drastically speeds up the calculations and is essential for large systems. The theoretical predictions can be validated through experimental techniques such as IR spectroscopy or mass spectrometry.

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