471474 Exploring the Bulk Phase Properties and Structural Properties for CO2 and so2 Via First Principles Calculations

Thursday, November 17, 2016: 10:00 AM
Yosemite B (Hilton San Francisco Union Square)
Himanshu Goel1,2 and Neeraj Rai1,2, (1)Center for Advanced Vehicular Systems, Mississippi State University, Starkville, MS, (2)Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS

To capture the underlying chemistry and physics of a system, it is necessary to accurately describe the intermolecular interactions such as repulsion, polarization, hydrogen bonding, and van der Waals interactions. Among these interactions, van der Waals (dispersion) interactions are weak in nature as compared to covalent bonds and hydrogen bonding, but govern thermophysical properties of condensed phase systems. CO2 and SO2 molecules have numerous industrial applications and predicting their condensed phase and microscopic properties by first principles calculations can be very helpful in the designing of the processes. The latest density functionals can predict with reasonable accuracy the minima and binding energy for dimers or small cluster of molecules, however, their performance for condensed phase is somewhat uncertain. The aim of the present work is to assess the accuracy of Kohn-Sham density functional theory (DFT) by using different functionals that can account for predicting the bulk phase properties and structural properties for CO2 and SO2 via first principles Monte Carlo simulations. In this work, we have investigated the accuracy of dispersion corrected GGA (BLYP, PBE), hybrid (PBE0) meta-hybrid GGA (MO6-2X) functional and nonlocal van der Waals functionals.

Extended Abstract: File Not Uploaded
See more of this Session: Thermophysical Properties and Phase Behavior III
See more of this Group/Topical: Engineering Sciences and Fundamentals