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Intel-based Computing Environments for Chemical Engineering Research

Our vision is to provide an integrated environment for code development, batch job submission, processing and visualization of data, and dissemination of research results through desktop web publishing and archival publications. Research students and their faculty advisors will interact in a uniform, high-quality environment that will significantly enhance research productivity. The chemical engineering department already has implemented a Windows NT network that supports a substantial fraction of its research and instructional computing. The SDCR system (described in section 2.4) will be used for compute-intensive job submission and execution control. We will work with Computer Science researchers to help develop the tools needed to "steer" and interact with chemical engineering applications. The main computational tasks currently carried out by research groups in the School include:

	Molecular Dynamics and Monte Carlo simulations using classical continuous potentials (Profs. Clancy, Gubbins, Panagiotopoulos). These techniques are used to predict macroscopic properties of fluids and materials from molecular-level information.
	Ab initio calculations of properties of electronic materials and chemical reaction pathways (Profs. Clancy, Engstrom, Anton, Duncan). These calculations are relevant for understanding reactions and phase transitions on surfaces as well as microelectronic device manufacturing processes.
	Lattice model, cellular automata and Brownian dynamics calculations (Profs. Cohen, Panagiotopoulos, Koch). These calculations seek to obtain large length scale and long time scale properties of polymetic materials and properties of system under flow.

Numerical fluid mechanics (Profs. Cohen, Olbricht, Koch, Steen). These calculations are used to predict the properties of systems under flow conditions, by solving the macroscopic equations of motion for complicated geometries and fluids.

All of these tasks require large amounts of computational power. Programming languages commonly used are FORTRAN 90 and C++. These tasks are computationally demanding: a typical calculation in the first area described above uses several hours to several days of CPU time on a Pentium Pro 200MHz machine.

Participants

A. Z. Panagiotopoulos, Professor, Department of Chemical Engineering

Last modified on: 10/05/99