A Spectroscopic and Computational Study of Diacetyl and Water Clusters

Diacetyl, otherwise known as 1,2-butadione or biacetyl, is a flavor additive used in microwave popcorn, and more importantly as of late, e-cigarettes. The compound is known to cause lung disease for those who have been exposed to a large quantity of the buttery smelling molecule. As such, the characterization of diacetyl’s vibrational modes when it interacts with water are pivotal to understanding the effects it has on human lung tissue. In this research, the intermolecular interactions between water and diacetyl and the effects they have on one another’s vibrational modes are explored. While some experimental data is presented, the spectra obtained are not sufficient for extensive comparison to theoretical computations. Therefore, the focus of this work is on the theoretical optimization and simulated spectra of diacetyl and water complexes ranging from 1/1 to 1/5 Diacetyl/Water ratios, with the increase in water molecules assisting in the understanding of how diacetyl behaves when it is solvated in the human body. By using the B3LYP and MP2 methods with aug-cc-pVTZ basis set and tight convergence, a total of three 1/1, ten 1/2, twelve 1/3, twenty-three 1/4, and thirty-nine 1/5 Diacetyl/Water complexes were optimized. Use of rCCSD(T) single-point energy calculations, as well as B3LYP-D3, M06-2X, M06-2X-D3, and -B97XD methods, the energetics of the lowest energy structures were confirmed. The simulated spectra of the lowest energy structures were investigated, and trends were gathered for the lowest energy structures from the one to five water complexes. These simulated spectra showed that the carbonyl stretching frequency of diacetyl shifted to lower energy and increased in the splitting between the symmetric and asymmetric motions as the number of water molecules increased. The stretching motions of the methyl group also increased in the range of frequencies that described their motions

Strategies of Connection: Prostitution and Feminist Politics

A feminist political approach to prostitution must begin from these strengths and be tested against the standards set by them. I want to address how taking each of these strengths seriously can create sustained resistance against prostitution

Ethnographic Performance and Global Learning: Lessons From You Always Go Home

Ethnographic performance draws upon fieldwork in a particular social/cultural lived domain (Madison, 2005, p. 5) as the text (aural, visual, gestural) for the performance (or representation) of other identities. Through ethnography, we are required to enter into a deep and abiding dialogue with the Other (Madison, 2005, p.B). Ethnographic performance is particularly focused on giving representation to individuals and groups whose voices and stories often go unheard. This essay will focus on the conception, development, and impact of an ethnographic performance entitled You Always Go Home that was produced by the Department of Theatre and Performance Studies at Kennesaw State University. In this discussion, we reflect upon the effectiveness of the performance as a vehicle for global learning for our students, our audiences, and ourselves

An evaluation of roasteak procedure and modifications of the procedure for cooking bottom round of beef

"Publication authorized August 2, 1964

Comparison of objective and subjective evaluations of tenderness of beef

This bulletin is a report on School of Home Economics project 349, 'Improving the Acceptability of Meat'--P. [2].Digitized 2007 AES.Includes bibliographical references (pages 15-16)