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Clare
McCabe
Assistant Professor
BSc,
PhD -
Molecular modeling of thermodynamic and transport properties, molecular simulation, molecular rheology, phase equilibria, equations of state
Research
Description
As a result of computing speeds increasing by an order of magnitude every
five years and the continuing improvements in algorithms, computational
technologies continue to significantly impact a wide range of chemical
industry applications, from molecular modeling on the atomistic scale
to process simulation and control. Molecular simulation and computational
quantum chemistry – collectively referred to as computational chemistry
or molecular modeling – will play an increasingly important industrial
role in the future as outlined in the US chemical industries’ Vision
2020 initiative. The goal of the chemical industry in 2020 is to have
the ability to design computationally, from the molecule up, economically
lucrative and environmentally benign chemical products, as well as the
processes to manufacture them. Computational techniques will clearly have
a major role in reaching these goals and we plan to contribute towards
the development and application of such methods.
The focus of my research group is the use of molecular modeling techniques
to understand and predict the thermodynamic and transport properties of
complex systems that have both fundamental and industrial interest. In
particular, current projects include:
Development and application of molecular theories
The ability to accurately predict the thermodynamic properties of fluids
is central to process design and has long been a goal of chemical engineers.
One technique we use to model complex fluids is the SAFT EOS which has
been used to successfully describe the phase behavior of a wide range
of industrially important substances and their mixtures. In particular
our work in this area has focused on examining the phase behavior of pure
components and binary mixtures of hydrocarbons, polymers, perfluorocarbons,
and noble gases (in collaboration with an experimental group from Lisbon,
Portugal). Additionally, in the continuing development of SAFT and other
theories of the liquid state, we perform Monte Carlo simulations to obtain
accurate data for the model with which to test the approximations made
in deriving the theory.
Examining the transport properties of molecules through molecular simulation
Through both equilibrium and non-equilibrium molecular dynamics simulations
we can study the rheological and transport properties of molecules. In
the past we have examined alkane liquids in the C20-C40 mass range, as
alkanes in this range are the prevalent constituents of lubricant base
stocks, and hence their rheological properties are important in industrial
lubrication applications. In particular, we study the dependence of properties
such as the viscosity on temperature and pressure for different molecular
architectures in order to gain some insight into the optimal design of
molecules for different lubrication applications. A new focus in this
area is on fluorinated compounds, such as perfluoropolyethers, which are
used as lubricants in hard disk drives.
Molecular Modeling of Nanoscale Systems
Molecular modeling is a particularly useful tool for studying nanoscale
systems where experimental investigation is often difficult, and sometimes
impossible, due to the length and time scales involved. One area of interest
is the modeling of nanostructured polyhedral oligomeric silsesquioxanes,
or more simply POSS molecules, which offer unique opportunities for creating
tailored nanostructured materials. This work is part of a multi-investigator
project with Peter
Cummings from the University of Tennnessee, Sharon
Glotzer and John
Keiffer from the University of Michigan and Matt
Neurock from the University of Virginia.
Honors
and Awards
Howarth Medal, Sheffield University
Contact
Information
Clare
McCabe
Chemical Engineering Department
Colorado School of Mines
Golden, CO 80401
Office: (303) 273-3724
FAX: (303) 273-3730
cmccabe@mines.edu
