ChBE Seminar Series: Vincent Shen
Friday, December 7, 2012
10:00 a.m.-11:00 a.m.
Room 2110 Chemical and Nuclear Engineering Bldg.
Professor Jeffery B. Klauda
Molecular Simulation of the Thermodynamics and Dynamics of Confined Fluids
Chemical Informatics Research Group
Chemical Sciences Division
Materials Measurement Laboratory
National institute of Standards and Technology
In recent years, gas adsorption technologies have received significant attention as a potential means for carbon dioxide sequestration, with a primary focus on porous materials. The design and development of these porous materials requires knowledge of how the sorbate fluid behaves within the confining pores of the sorbent. While it is well known that the properties of a confined fluid can differ significantly from its bulk values, predicting these differences remains a non-trivial task. Thus, it should not be a surprise that the development of porous materials, particularly for carbon capture applications, remains largely empirical. Molecular simulation is an effective tool that can aid in this process.
In this talk, I will present recent computational efforts aimed at understanding and predicting the properties of confined fluids. The first part will focus on the application of flat-histogram Monte Carlo methods capable of obtaining complete adsorption isotherms and isosteric heats of adsorption curves using two separate simulations, one for the confined fluid and one for the bulk. The second part of this talk will then explore the connection between dynamic and thermodynamic properties of confined fluids, in particular diffusivity-excess-entropy scaling relations.