Protein normal-mode dynamics: trypsin inhibitor, crambin, ribonuclease and lysozyme.

Coal oxidation at low temperatures: oxygen consumption, oxidation products, reaction mechanism and kinetic modelling

The use of molecular dynamics simulation to investigate the properties of hydration water around proteins is outlined. A variety of structural and dynamical properties of the protein hydration water are reviewed and compared with those of bulk and with the corresponding experimental results. In particular, the accessibility to the protein medium, the hydrogen bond networking capability, the residence times, the diffusive mobility, the relaxation behavior, and the inelastic vibrational features of hydration water are analyzed in framework of the peculiar interactions of water at the protein surface. All these features, which can be traced back to the complexity of the overall protein−solvent energy landscape, are discussed in connection with the role played by hydration water in the biological functionality.

Molecular Dynamics of Water at the Protein-Solvent Interface

It is generally accepted that the formation of kerogens is the result of the so-called depolymerization-recondensation pathway (Tissot and Welte, 1984; Durand, 1980), Thus, naturally occurring macromolecular substances such as polysaccharides and proteins are enzymatically depolymerized to oligo- and monomers, which for the most part are mineralized. However, a small part of them are thought to condense with other substances such as low-molecular-weight lipids in a random way (Fig. 1). During diagenesis, the “geopolymers” thus formed continuously undergo chemical transformations by which they become more and more insoluble and resistant. Kerogens are being formed, which—depending on the nature of the original organic matter contributions—can generate various amounts and sorts of oil under thermal stress.

A Review of Macromolecular Organic Compounds That Comprise Living Organisms and Their Role in Kerogen, Coal, and Petroleum Formation

Coal oxidation at low temperatures (i.e. <100 °C) is the major heat source responsible for the self-heating and spontaneous combustion of coal and is an important source of greenhouse gas emissions. This review focuses on the chemical reactions occurring during low-temperature oxidation of coal. Current understanding indicates that this process involves consumption of O 2, formation of solid oxygenated complexes, thermal decomposition of solid oxygenated complexes and generation of gaseous oxidation products. Parameters, such as mass change, heat release, oxygen consumption, and formation of oxidation products in the gas or solid phase, have been used to qualitatively and quantitatively describe the oxidation process. Reaction mechanisms have been proposed to explain the characteristics of consumption of O2, and formation of oxidation products in the gas and solid phases. Various kinetic models have also been developed to describe the rate of oxygen consumption and the rates of formation of gaseous oxidation products in terms of the rate parameters of the relevant reactions, oxidation time, temperature, and initial concentration of oxygen in the oxidising medium. Further research emphasis should be placed on the formation of the complete reaction pathways proceeding in the oxidation process and on the development of kinetic models applicable for predicting the self-heating and gas emission in a coal seam or stockpile.

Coal oxidation at low temperatures: oxygen consumption, oxidation products, reaction mechanism and kinetic modelling, Pages 487-513

Further studies of coal oxidation

Low‐frequency modes in the Raman spectra of proteins

The fate of cellulose and lignin in peats: an exploratory study of the input to coalification

https://onlinelibrary.wiley.com/doi/pdf/10.1002/bip.1981.360200119

Carol A. Rhoads

Papers

Further studies of coal oxidation

Low‐frequency modes in the Raman spectra of proteins

The fate of cellulose and lignin in peats: an exploratory study of the input to coalification

Low-frequency modes in the raman spectrum of DNA.

Characterization of coals and coal oxidation by magic-angle 13C n.m.r. spectroscopy