The use of artificial neural networks in adiabatic curves modeling

Adiabatic hydration curves are the most suitable data for temperature calculations in concrete hardening structures. However, it is very difficult to predict the adiabatic hydration curve of an arbitrary concrete mixture. The idea of modeling adiabatic temperature rise during concrete hydration with the use of artificial neural networks was introduced in order to describe the adiabatic hydration of an arbitrary concrete mixture, depending on factors which influence the hydration process of cement in concrete. The influence of these factors was determined by our own experiments. A comparison between experimentally determined adiabatic curves and adiabatic curves, evaluated by proposed numerical model shows that artificial neural networks can be used to predict adiabatic hydration curves effectively. This model can be easily incorporated in the computer programs for prediction of the thermal fields in young concrete structures, implemented in the finite element or finite difference codes. New adiabatic hydration curves with some other initial parameters of the concrete mixture can be easily included in this model in order to expand the range of suitability of artificial neural networks to predict the adiabatic hydration curves. (C) 2008 Elsevier B.V. All rights reserved

Ultrasonic sound speed analysis of hydrating calcium sulphate hemihydrate \ud

This article focuses on the hydration, and\ud associated microstructure development, of b-hemihydrate\ud to dihydrate (gypsum). The sound velocity is used to\ud quantify the composition of the fresh slurry as well as the\ud hardening and hardened—porous—material. Furthermore,\ud an overview of available hydration kinetic and volumetric\ud models for gypsum is addressed. The presented models\ud predict the sound velocity through slurries and hardened\ud products. These states correspond to the starting and ending\ud times of the hydration process. The present research shows\ud that a linear relation between the amount of hydrationproduct\ud (gypsum) formed and sound velocity (Smith et al.,\ud J Eur Ceram Soc 22(12):1947, 2002) can be used to\ud describe this process. To this end, the amount of hydrationproduct\ud formed is determined using the equations of\ud Schiller (J Appl Chem Biotechnol 24(7):379, 1974) for the\ud hydration process and of Brouwers (A hydration model of\ud Portland cement using the work of Powers and Brownyard,\ud 2011) for the volume fractions of binder, water and\ud hydration products during the hydration proces

Accurate Evaluation of Charge Asymmetry in Aqueous Solvation

Charge hydration asymmetry (CHA)--a characteristic dependence of hydration free energy on the sign of the solute charge--quantifies the asymmetric response of water to electric field at microscopic level. Accurate estimates of CHA are critical for understanding hydration effects ubiquitous in chemistry and biology. However, measuring hydration energies of charged species is fraught with significant difficulties, which lead to unacceptably large (up to 300%) variation in the available estimates of the CHA effect. We circumvent these difficulties by developing a framework which allows us to extract and accurately estimate the intrinsic propensity of water to exhibit CHA from accurate experimental hydration free energies of neutral polar molecules. Specifically, from a set of 504 small molecules we identify two pairs that are analogous, with respect to CHA, to the K+/F- pair--a classical probe for the effect. We use these "CHA-conjugate" molecule pairs to quantify the intrinsic charge-asymmetric response of water to the microscopic charge perturbations: the asymmetry of the response is strong, ~50% of the average hydration free energy of these molecules. The ability of widely used classical water models to predict hydration energies of small molecules correlates with their ability to predict CHA

Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes

Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of the dopamine D3 receptor. The compounds are characterized biochemically, as well as by computer modeling using a novel molecular dynamics-based alchemical binding free energy approach which incorporates the effect of the displacement of enclosed water molecules from the binding site. The free energy of displacement of specific hydration sites is obtained using the Hydration Site Analysis method with explicit solvation. This work underscores the critical role of confined hydration and conformational reorganization in the molecular recognition mechanism of dopamine receptors and illustrates the potential of binding free energy models to represent these key phenomena.Comment: This is the first report of using enclosed hydration in estimating binding free energies of protein-ligand complexes using implicit solvatio

The impact of fire suppression tasks on firefighter hydration: A critical review with consideration of the utility of reported hydration measures

BACKGROUND: Firefighting is a highly stressful occupation with unique physical challenges, apparel and environments that increase the potential for dehydration. Dehydration leaves the firefighter at risk of harm to their health, safety and performance. The purpose of this review was to critically analyse the current literature investigating the impact of fighting ‘live’ fires on firefighter hydration. METHODS: A systematic search was performed of four electronic databases for relevant published studies investigating the impact of live fire suppression on firefighter hydration. Study eligibility was assessed using strict inclusion and exclusion criteria. The included studies were critically appraised using the Downs and Black protocol and graded according to the Kennelly grading system. RESULTS: Ten studies met the eligibility criteria for this review. The average score for methodological quality was 55 %, ranging from 50 % (‘fair’ quality) to 61 % (‘good’ quality) with a ‘substantial agreement’ between raters (k = .772). Wildfire suppression was considered in five studies and structural fire suppression in five studies. Results varied across the studies, reflecting variations in outcome measures, hydration protocols and interventions. Three studies reported significant indicators of dehydration resulting from structural fire suppression, while two studies found mixed results, with some measures indicating dehydration and other measures an unchanged hydration status. Three studies found non-significant changes in hydration resulting from wildfire firefighting and two studies found significant improvements in markers of hydration. Ad libitum fluid intake was a common factor across the studies finding no, or less severe, dehydration. CONCLUSIONS: The evidence confirms that structural and wildfire firefighting can cause dehydration. Ad libitum drinking may be sufficient to maintain hydration in many wildfire environments but possibly not during intense, longer duration, hot structural fire operations. Future high quality research better quantifying the effects of these influences on the degree of dehydration is required to inform policies and procedures that ensure firefighter health and safety

Use of Hydration Inhibitors to Improve Bond Durability of Aluminum Adhesive Joints

An investigation is conducted of the mechanisms by which nitrilotris methylene phosphonic acid (NTMP) and related compounds are adsorbed onto oxidized aluminum surfaces to inhibit hydration and increase the durability of adhesive bonds formed with inhibitor-treated panels. P - O - Al bonds are identified as the basis of adsorption, and it is found that water initially adsorbed onto the etched aluminum surfaces is displaced by the NTMP. The hydration of the NTMP-treated surfaces occurs in three stages, namely the reverisble physisorption of water, the slow dissolution of NTMP followed by rapid hydration of the freshly exposed Al2O3 to AlOOH and further hydration of the surface to Al(OH)3. Five properties of an ideal inhibitor are identified

Kinetic, Spectroscopic, and X-Ray Crystallographic Evidence for the Cooperative Mechanism of the Hydration of Nitriles Catalyzed by a Tetranuclear Ruthenium-μ-oxo-μ-hydroxo Complex

The tetranuclear ruthenium-oxo-hydroxo-hydride complex {[(PCy3)(CO)RuH]4(μ4-O)(μ3-OH)(μ2-OH)} (1) was found to be a highly cooperative catalyst for the nitrile hydration reaction. The cooperative mechanism of the hydration of benzonitrile was established by Hill inhibition kinetics. The treatment of a nitrile substrate with complex 1 led to the catalytically relevant nitrile-coordinated tetraruthenium complex 3. The X-ray structure of the nitrile-coordinated complex 3 showed a considerably “relaxed” tetrameric core structure compared to that of 1. The hydration of para-substituted benzonitriles p-X-C6H4CN with an electron-withdrawing group (X = Cl, Br, CO2H, CF3) exhibited cooperative kinetics, as indicated by the sigmoidal saturation kinetics, while the hydration of nitriles with an electron-donating group (X = OH, OMe, t-Bu, CH3) obeyed Michaelis–Menten saturation kinetics. The formation of a ruthenium hydride species was observed during the hydration of methacrylonitrile, and its monomeric nature was established by using DOSY NMR techniques