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37 results on '"Munro, Lindsey"'

23. The elusiveness of coffee aroma : new insights from a non-empirical approach

Author

Munro, Lindsey J., Curioni, Alessandro, Andreoni, Wanda, Yeretzian, Chahan, Watzke, Heribert, Munro, Lindsey J., Curioni, Alessandro, Andreoni, Wanda, Yeretzian, Chahan, and Watzke, Heribert

Abstract

Aroma is central to a pleasurable eating/drinking experience but is one of the most labile components of food. Coffee is an outstanding example. Attempts to avoid or control aroma degradation are often frustrated by ignorance of the microscopic mechanisms that are responsible for it. One of the processes most frequently invoked is radical formation, yet the identity of the radicals and their involvement in aroma degradation are poorly understood at the molecular level. Here a step forward in the fundamental understanding of this complex problem is taken by identifying the most relevant radicals and their products using first-principles calculations. Over 100 radicals originating from key aroma compounds found in coffee and other foods have been studied and classified according to an unambiguous criterion: their thermodynamic stability relative to common radical sources. This classification scheme predicts that most aroma molecules are resistant to both peroxidation and attack from phenolic antioxidants but are unstable with respect to radicals such as •OH. Dimers – generated from radical reactions – were also considered, and the most volatile species, which may further contribute to coffee aroma degradation, were focused on. Those – which are very few indeed – that have this potential have been identified.

Published
2018

25. Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

Author

Kumeda, Yuko, Munro, Lindsey, and Wales, David J.

Abstract

Hybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and ‘non-local' density functionals and supercells containing 64±1 and 216±1 atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms.

Published
2001

36. BREAST CHUMP.

Author

HOLDEN, MOIRA and Munro, Lindsey

Published
2018

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