Characterization of Lignin Compounds at the Molecular Level: Mass Spectrometry Analysis and Raw Data Processing

Lignin is the second most abundant natural biopolymer, which is a potential alternative to conventional fossil fuels. It is also a promising material for the recovery of valuable chemicals such as aromatic compounds as well as an important biomarker for terrestrial organic matter. Lignin is currently produced in large quantities as a by-product of chemical pulping and cellulosic ethanol processes. Consequently, analytical methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This review is devoted to the application of mass spectrometry, including data analysis strategies, for the elemental and structural elucidation of lignin products. We describe and critically evaluate how these methods have contributed to progress and trends in the utilization of lignin in chemical synthesis, materials, energy, and geochemistry.     

Homogenization of periodic micro-structures with FFT-based higher order schemes

A matrix-free homogenization method making use of the fast Fourier transform (FFT) to work on structured grids was introduced by Moulinec and Suquet in 1994. Due to its simplicity and computational advantages, this so-called Basic Scheme has provided the basis for many works in the past two decades. An extension presented by Tran, Monchiet and Bonnet allows for the quasi-static equations of linear elasticity to include effects from higher-order derivatives by expanding the strain and the displacement as asymptotic series. To compute the solution hierarchically, we derive generalized Lippmann Schwinger-type equations. Furthermore, we show how existing algorithms have to be adapted for these problems. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Synthesis and Ambiphilic Reactivity of Metalated Diorgano-Phosphonite Boranes

Unprecedented metalated phosphonite boranes were prepared from PH-substituted precursors and silyl amides. Although potassium derivatives were thermally stable and could even be isolated and structurally characterised, lithiated analogues proved to be unstable towards self-condensation under cleavage of LiOR at ambient temperature. Reaction studies revealed that the metalated phosphonite boranes exhibit ambiphilic character. Their synthetic potential as nucleophilic building blocks was demonstrated in the synthesis of the first stannylated phosphonite representing a new structural motif in phosphine chemistry.