The influence of Pb addition on the properties of fly ash-based geopolymers.

Preventing or reducing negative effects on the environment from the waste landfilling is the main goal defined by the European Landfill Directive. Generally geopolymers can be considered as sustainable binders for immobilization of hazardous wastes containing different toxic elements. In this paper the influence of addition of high amount of lead on structure, strength, and leaching behavior (the effectiveness of Pb immobilization) of fly ash-based geopolymers depending on the geopolymer curing conditions was investigated. Lead was added during the synthesis of geopolymers in the form of highly soluble salt - lead-nitrate. Structural changes of geopolymers as a result of lead addition/immobilization were assessed by means of XRD, SEM/EDS, and 29Si MAS NMR analysis. Investigated curing conditions significantly influenced structure, strength and leaching behavior of geopolymers. High addition of lead caused a sizeable decrease in compressive strength of geopolymers and promoted formation of aluminum-deficient aluminosilicate gel (depolymerization of aluminosilicate gel), regardless of the curing conditions investigated. According to the EUWAC limitations, 4% of lead was successfully immobilized by fly ash-based geopolymers cured for 28 days in a humid chamber at room temperature.

Dynamical persistence of active sites identified in maltose-binding protein.

This study identifies dynamical properties of maltose-binding protein (MBP) useful in unveiling active site residues susceptible to ligand binding. The described methodology has been previously used in support of novel topological techniques of persistent homology and statistical inference in complex, multi-scale, high-dimensional data often encountered in computational biophysics. Here we outline a computational protocol that is based on the anisotropic elastic network models of 14 all-atom three-dimensional protein structures. We introduce the notion of dynamical distance matrices as a measure of correlated interactions among 370 amino acid residues that constitute a single protein. The dynamical distance matrices serve as an input for a persistent homology suite of codes to further distinguish a small subset of residues with high affinity for ligand binding and allosteric activity. In addition, we show that ligand-free closed MBP structures require lower deformation energies than open MBP structures, which may be used in categorization of time-evolving molecular dynamics structures. Analysis of the most probable allosteric coupling pathways between active site residues and the protein exterior is also presented.

Using persistent homology and dynamical distances to analyze protein binding.

Persistent homology captures the evolution of topological features of a model as a parameter changes. The most commonly used summary statistics of persistent homology are the barcode and the persistence diagram. Another summary statistic, the persistence landscape, was recently introduced by Bubenik. It is a functional summary, so it is easy to calculate sample means and variances, and it is straightforward to construct various test statistics. Implementing a permutation test we detect conformational changes between closed and open forms of the maltose-binding protein, a large biomolecule consisting of 370 amino acid residues. Furthermore, persistence landscapes can be applied to machine learning methods. A hyperplane from a support vector machine shows the clear separation between the closed and open proteins conformations. Moreover, because our approach captures dynamical properties of the protein our results may help in identifying residues susceptible to ligand binding; we show that the majority of active site residues and allosteric pathway residues are located in the vicinity of the most persistent loop in the corresponding filtered Vietoris-Rips complex. This finding was not observed in the classical anisotropic network model.

Decalcification resistance of alkali-activated slag.

This paper analyses the effects of decalcification in concentrated 6M NH(4)NO(3) solution on mechanical and microstructural properties of alkali-activated slag (AAS). Portland-slag cement (CEM II/A-S 42.5 N) was used as a benchmark material. Decalcification process led to a decrease in strength, both in AAS and in CEM II, and this effect was more pronounced in CEM II. The decrease in strength was explicitly related to the decrease in Ca/Si atomic ratio of C-S-H gel. A very low ratio of Ca/Si ~0.3 in AAS was the consequence of coexistence of C-S-H(I) gel and silica gel. During decalcification of AAS almost complete leaching of sodium and tetrahedral aluminum from C-S-H(I) gel also took place. AAS showed significantly higher resistance to decalcification in relation to the benchmark CEM II due to the absence of portlandite, high level of polymerization of silicate chains, low level of aluminum for silicon substitution in the structure of C-S-H(I), and the formation of protective layer of polymerized silica gel during decalcification process. In stabilization/solidification processes alkali-activated slag represents a more promising solution than Portland-slag cement due to significantly higher resistance to decalcification.