Funded by the National Science Foundation under grant DUE-9752243

Sponsored by CACHE of AIChE

Developed by the MMTF (Molecular Modeling Task Force) of CACHE

---

Modules accessible from this page are freely distributed. Their purpose is to introduce molecular simulation into the standard chemical engineering curriculum with the intent of addressing two issues:

• Fostering molecular understanding of phenomena and processes commonly taught in standard chemical engineering courses
• Improving abilities of chemical engineering students and faculty members to use and interpret molecular simulations

Both objectives are designed to help prepare students to meet the demands of emerging technologies that are dependent upon molecular processes without introducing new courses into an already full curriculum.

This project has been a multi-institutional endeavor by Chemical Engineering faculty at various universities. The modules are can be used by faculty members in standard chemical engineering courses. Provided with each module are:

• Background materials on the concepts taught by the module
• A molecular simulation that permits the user to explore the concepts taught
• Tutorial material that illustrates the use of the simulation applet
• Additional problems for use as homework problems
• Instructor materials
• Assessment form

---

Etomica: General Simulation Design Tool
	Purpose:	Visual environment for quickly designing and constructing simulation appletts by dragging and dropping simulation components including the type of: simulation cell, molecules, interactions, numerical integrator, boundary conditions, display monitors, etc.
	Applicable Classes:	unlimited
	Author:	David Kofke
	Affiliation:	State University of New York at Buffalo
	Date Posted:	July 2, 2001
Multicomponent Phase Equilibrium
	Purpose:	Molecular simulations are used to elucidate the concept of chemical potential in multicomponent systems, and how the chemical potential relates to multicomponent phase equilibrium.
	Applicable Classes:	Thermodynamics
	Author:	Daniel Lacks
	Affiliation:	Tulane University
	Date Posted:	July 2, 2001
Vapor Liquid Equilibrium
	Purpose:	Provide a molecular visualization of the equilibrium vapor and liquid phases corresponding to real binary mixtures. Students at any level in their curriculum can get a better feel for the relationship between the interactions between molecules and the resultant extent of the phases (mass balances) and the equilibrium compositions (equality of component chemical potentials).
	Applicable Classes:	Separations, Material and Energy Balances, Thermodynamics
	Author:	Richard Rowley
	Affiliation:	Brigham Young University
	Date Posted:	July 2, 2001
Molecular Aspects of Thermal Conductivity
	Purpose:	Using an interactive simulation applet, the module attempts to strengthen the link between traditional macroscopic engineering approaches to heat transfer and the concepts from kinetic theory that students learn in physical chemistry courses. Students will learn what properties influence the ability of different materials to conduct energy, as well as how the transport coefficients can be calculated from knowledge of the molecular-level structure and energetics of the material.
	Applicable Classes:	Heat Transfer, Fundamentals of Transport Phenomena, Molecular Modeling
	Author:	Randall Snurr
	Affiliation:	Northwestern University
	Date Posted:	July 2, 2001
Joule-Thomson Effect
	Purpose:	In this module, you will investigate the Joule-Thomson effect, using classical thermodynamics along with molecular simulation. You will explore how the relationship between temperature, pressure and intermolecular forces leads to a given temperaure change upon expansion. At the completion of the module, you should be able to answer Joule and Thomson's question!
	Applicable Classes:	Thermodynamics
	Author:	Edward Maginn
	Affiliation:	Notre Dame University
	Date Posted:	Aug 23, 2001