Chemistry of heavy elements in the Dark Ages

Primordial molecules were formed during the Dark Ages, i.e. the time between recombination and reionization in the early Universe. The purpose of this article is to analyze the formation of primordial molecules based on heavy elements during the Dark Ages, with elemental abundances taken from different nucleosynthesis models. We present calculations of the full non-linear equation set governing the primordial chemistry. We consider the evolution of 45 chemical species and use an implicit multistep method of variable order of precision with an adaptive stepsize control. We find that the most abundant Dark Ages molecules based on heavy elements are CH and OH. Non-standard nucleosynthesis can lead to higher heavy element abundances while still satisfying the observed primordial light abundances. In that case, we show that the abundances of molecular species based on C, N, O and F can be enhanced by two orders of magnitude compared to the standard case, leading to a CH relative abundance higher than that of HD+ or H2D+.Comment: 14 pages, accepted by Astronomy and Astrophysic

The octet rule in chemical space: Generating virtual molecules

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chemical space. One first unexpected finding is the high prevalence of dipolar structures among generated molecules.Comment: 24 pages, 10 figure

Review of trace toxic elements (Pb, Cd, Hg, As, Sb, Bi, Se, Te) and their deportment in gold processing. Part 1: Mineralogy, aqueous chemistry and toxicity

A literature review on the deportment of trace toxic elements (Pb, Cd, Hg, As, Sb, Bi, Se, and Te) in gold processing by cyanidation is presented which compiles the current knowledge in this area and highlights the gaps. This review, together with further research on the gaps in the thermodynamics and kinetics of these systems, aims to support the development of computer models to predict the chemical speciation and deportment of these elements through the various stages of the gold cyanidation process. The first part of this review is a collation of the relevant information on trace element mineralogy, aqueous chemistry and toxicity, together with a comparison of two available software packages (JESS and OLI) for thermodynamic modelling. Chemical speciation modelling can assist in understanding the chemistry of the trace toxic elements in gold cyanidation solutions which remains largely unexplored. Many significant differences exist between the predicted speciation of these trace elements for different types of modelling software due to differences in the thermodynamic data used, the paucity of data that exists under appropriate non-ideal conditions, and the methods used by the software packages to estimate thermodynamic parameters under these conditions. The toxicity and environmental guidelines of the chosen trace element species that exist in aqueous solutions are discussed to better understand the health and environmental risks associated with the presence of these elements in gold ores

First foot prints of chemistry on the shore of the Island of Superheavy Elements

Chemistry has arrived on the shore of the Island of Stability with the first chemical investigation of the superheavy elements Cn, 113, and 114. The results of three experimental series leading to first measured thermodynamic data and qualitatively evaluated chemical properties for these elements are described. An interesting volatile compound class has been observed in the on-line experiments for the elements Bi and Po. Hence, an exciting chemical study of their heavier transactinide homologues, elements 115 and 116 is suggested.Comment: Invited Talk given at the 11th International Conference on Nucleus-Nucleus Collisions (NN2012), San Antonio, Texas, USA, May 27-June 1, 2012. To appear in the NN2012 Proceedings in Journal of Physics: Conference Series (JPCS

Quantum dynamics of bio-molecular systems in noisy environments

We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental structural elements underlying the quantum dynamics of these systems, identify such elements and explore the resulting interplay of quantum dynamics and environmental decoherence. Secondly, we critically examine some existing approaches to the numerical description of system-environment interaction in the non-perturbative regime and present a promising new method that can overcome some limitations of existing methods. Thirdly, we present an approach towards deciding and quantifying the non-classicality of the action of the environment and the observed system-dynamics. We stress the relevance of these tools for strengthening the interplay between theoretical and experimental research in this field.Comment: Proceedings of the 22nd Solvay Conference in Chemistry on "Quantum Effects in Chemistry and Biology

Invariant graphical method for electron-atom scattering coupled-channel equations

We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In particular, a complete set of potential matrix elements for electron-Lithium scattering are derived for the first time using this method, which removes the frozen core approximation adopted by previous studies. This method can be readily adapted to study other many-body quantum systems