Thermodynamic Properties of Asphaltenes Through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes

This article describes a new method for estimating the thermodynamic properties of asphaltenes. To illustrate this methodology, we used a computer assisted structure elucidation software (SIGNATURE) to generate an ensemble of 10 isomers for Arabian Light (AL) asphaltenes compatible with (i) analytical data from elemental analysis, FT-IR spectroscopy, 1-D ¹H/¹³C solution NMR and vapor pressure osmometry and (ii) literature data on the molecular composition of asphaltenes. The 10 model isomers were packed into a 3-D periodic cell to form the condensed phase model for the fraction of bulk AL asphaltenes with a number average molar mass (M_n) approximately equal to 1280 Dalton. This cell was subsequently used in molecular dynamics (MD) simulations to estimate the molar volume, density, enthalpy, specific heat at constant pressure, solubility parameter, and isothermal compressibility of the AL asphaltene fraction. The results of the MD simulations compare favorably with the available experimental data.     

Identification algorithm for fracture parameters by combining DIC and FEM approaches

This research program focuses on a hybrid experimental and numerical approach to identifying the mechanical state in the vicinity of a crack. The digital image correlation, as corrected by interpolating a theoretical displacement field, enables determining the crack opening intensity factors representative of the kinematic state of crack lips. A finite element model is introduced for calculating stress intensity factors. The parallelism derived from the DIC method and FEM approach is presented by means of a specific identification algorithm that allows computing the energy release rate within a common finite element mesh. This algorithm is then illustrated by testing the opening-mode configuration for a PVC sample.     

Impact of Tetracationic Calix[4]arene Conformation—from Conic Structure to Expanded Bolaform—on Their Antibacterial and Antimycobacterial Activities

The four possible conformers of a new tetrakisguanidino calix[4]arene thought to interact deleteriously with bacterial membranes have been synthesized, characterized, and evaluated for their in vitro cytotoxicity and antibacterial activity against various reference Gram-negative and Gram-positive bacteria, as well as Mycobacterium tuberculosis. It appears that reversal of at least one phenolic unit results in clear increases in their activities. This can be attributed to the evolution towards bolaform structures, which are able to interact more deeply with the bacterial membrane. Indeed, the 1,3-alternate conformer 16 exhibits the best antibacterial activity (MIC<1.0 μg mL⁻¹ on Staphylococcus aureus). Moreover, 16 displays very good antibacterial activities against an isoniazid-resistant strain of M. tuberculosis (MIC=1.2 μg mL⁻¹), associated with the lowest cytotoxicity, thus making it the most potent compound of the series; this could open new ways of research in the field of anti-infective drug development to meet the huge current demand.     

Kinetics of Post-dynamic Coarsening and Reverse Transformation in Ti-6Al-4V

Experiments were carried out on the post-dynamic coarsening of alpha and reverse transformation of Ti-6Al-4V. The post-dynamic coarsening followed rⁿ vs time kinetics and the n = 3 best fit indicated that it was controlled by bulk diffusion, i.e., by vanadium diffusion through the beta matrix. Its rate was one order of magnitude faster than that applicable to static coarsening. The reverse transformation was characterized using a compression dilatometer and occurred in two stages; the first was transformation on dislocations; the second involved the growth of the alpha structure.     

Statistical modeling of global geogenic fluoride contamination in groundwaters

The use of groundwater with high fluoride concentrations poses a health threat to millions of people around the world. This study aims at providing a global overview of potentially fluoride-rich groundwaters by modeling fluoride concentration. A large database of worldwide fluoride concentrations as well as available information on related environmental factors such as soil properties, geological settings, and climatic and topographical information on a global scale have all been used in the model. The modeling approach combines geochemical knowledge with statistical methods to devise a rule-based statistical procedure, which divides the world into 8 different "process regions". For each region a separate predictive model was constructed. The end result is a global probability map of fluoride concentration in the groundwater. Comparisons of the modeled and measured data indicate that 60-70% of the fluoride variation could be explained by the models in six process regions, while in two process regions only 30% of the variation in the measured data was explained. Furthermore, the global probability map corresponded well with fluorotic areas described in the international literature. Although the probability map should not replace fluoride testing, it can give a first indication of possible contamination and thus may support the planning process of new drinking water projects.     

An observational study on early-lactation metabolic profiles in Swedish organically and conventionally managed dairy cows

The aim of this observational study was to compare indicators of energy balance in early lactation in organically managed dairy cows (OMC) and conventionally managed dairy cows (CMC) under field conditions. The diets of OMC and CMC differ as a consequence of the rules and principles of organic dairy farming. The study was based on clinical examinations and blood samples from cows within the range from 2 wk prepartum to 6 wk postpartum, collected from 20 organic and 20 conventional dairy farms with 3 visits at each farm. The farms were located in a southeastern area of Sweden and ranged in size from 45 to 120 cows. The blood parameters selected to reflect energy metabolism were nonesterified fatty acids, β-hydroxybutyrate, glucose, and insulin. At clinical examination body condition score was registered. The shape of the lactation curve in early lactation was modeled to assess potential differences that could explain the blood parameter profiles. The conventionally managed cows increased their milk yield faster than OMC within the first 2 wk of lactation. Blood nonesterified fatty acid concentrations were similar between the management types, but with a tendency of lesser concentrations in OMC, primarily in early lactation. Postcalving β-hydroxybutyrate concentrations were constantly lesser in OMC during the first 6 wk of lactation. An interaction between season and insulin concentration necessitated stratification on season. During spring the profiles overlapped, but there was a significant difference in the first 4 d post-calving, when organically managed cows had greater insulin concentrations and in d 30 to 34 when conventionally managed cows had greater insulin concentrations. During fall the profiles overlapped completely and there was no significant difference at any point in time. Glucose concentrations tended to decrease slightly postcalving followed by a gradual elevation to a concentration just under the precalving concentration during the study period. Body condition scores decreased slightly over the study period. No differences were found between the management types with regard to glucose concentrations or registered body condition score. In conclusion, the OMC did not show a greater extent of mobilization of body tissue than CMC as expressed by our study variables. Hence, OMC adjusted the production amount according to feed intake.     

Experimental characterization of the stress–strain behaviour of cemented paste backfill in compression

It is of great interest for economical and security reasons to understand the compressive properties of underground cemented paste backfill. In this paper, the stress–strain behaviours of cemented paste backfill (CPB) subjected to uniaxial compression and conventional triaxial tests are presented and discussed. The effect of CPB basic components, strength, ageing and confining pressure on the deformation behaviour of CPB are evaluated and discussed. The results show that the stress–strain behaviour of CPB is strongly influenced by the confinement, the age and strength of CPB, and its components. The increase in confining pressure leads to a change in the mode of failure, in the stiffness, and an increase in the strength.     

Un cas d'instabilité de pente naturelle: Le versant des madeleinespresqu'ile de Dakar (Sénégal): Analyse,cartographie des risques et prévention

The “Madeleines” slope presents heterogeneous stability features. Some zones remain relatively stable, but others are subject to signs of instability factors or to active slides. The analysis of geological, geotechnical and geomorphological parameters allows to assess the relationship between geological characteristics (hydrogeology, lithology, tectonics) and the behaviour of the slopes concerned. The main instability factors are the lithology, the unfavorable hydrogeological context (groundwater tables, springs, sheet flood during rainy seasons ), and the undermining of the slope by the waves. The study leads to propose a geotechnical mapping of the slope, including a zonation of natural hazards. Finally, the authors propose several recommendations to reinforce the instable parts of the slope.     

Saturated hydraulic conductivity of cemented paste backfill

The key design parameters of cemented paste backfill (CPB, a mix of tailings, water and binder) are strongly influenced by its saturated hydraulic conductivity (permeability). However, our understanding of the permeability of CPBs, as well as factors that affect it and its evolution with time, is limited. Hence, a laboratory investigation is conducted to study the hydraulic conductivity of CPBs and develop a model for predicting its evolution with time. The results show that the hydraulic conductivity of CPB is time-dependent. As the curing time increases, the hydraulic conductivity decreases. The permeability is also affected by the mix components. The permeability decreases as the binder content increases or the w/c ratio decreases. Medium tailings with 45% fine particles confer lower hydraulic conductivity to the CPB. The sulphate can have two opposite effects on the permeability of CPBs, contributing to an increase or decrease. However, the magnitude of the influence of the mix components depends on the curing time and is generally more pronounced at early ages (7 days). Moreover, this study demonstrates that the hydraulic conductivity decreases with curing temperature and time for the studied CPBs. However, the effect of curing temperature on the hydraulic conductivity of CPBs is more significant in early age samples (up to 7 days) and depends on the binder type. Furthermore, the mechanical damage can significantly increase the hydraulic conductivity. Finally, the authors propose a simple function for the prediction of the evolution of the hydraulic conductivity of CPB with time. The validation results show that the developed model is able to predict the time-dependent change of the hydraulic conductivity with good accuracy.     

Progression of different udder inflammation indicators and their episode length after onset of inflammation using automatic milking system sensor data

In automatic milking systems (AMS), sensors can measure cow behavior and milk composition at every milking. The aim of this observational study of previously collected data was to gain insight into the differences in dynamics of udder inflammation indicators between cows that recover and those that do not recover after detection of an initial inflammation. Milk diversion (milk separated from the bulk tank and thus indicating farmer intervention), conductivity, and somatic cell count (SCC) data from 4 wk before the initial inflammation to 12 wk after the initial inflammation were used to analyze 2,584 cases of udder inflammation. An udder inflammation case was defined as an initial observation of SCC ≥200,000 cells/mL as well as 1 additional SCC measurement >200,000 cells/mL within 10 d after the initial case, among other requirements. The data originated from 15 AMS herds in 6 countries. Four subsets of cows were created based on whether milk was diverted after the initial inflammation and whether the udder inflammation cases recovered, using a 10-d rolling average SCC threshold of 200,000 cells/mL and checking whether this rolling mean was below the threshold within 90 d after the initial inflammation as the indication of recovery. This formed the following subsets of cow lactations: milk diverted–recovered, milk diverted–not recovered, no milk diverted–not recovered, no milk diverted–recovered. Thresholds of 100,000 SCC/mL and 300,000 SCC/mL for the definition of case and recovery were also applied in a sensitivity analysis but with no substantial difference in results. Linear mixed models were used for each subset to study the variation in SCC (natural logarithm of SCC divided by 1,000) and σ-conductivity (natural logarithm of standard deviation of quarter conductivities). When observing the fraction of cows with SCC <200,000 cells/mL in the recovery subsets, most cows recovered within 20 d after the initial inflammation. In the recovery subsets, both σ-conductivity and SCC stabilized, mostly within 3 to 4 wk after the initial inflammation. σ-Conductivity stabilized above the pre-onset level in all subsets and did not show a clear increase in the no-milk-diverted subgroups, whereas SCC stabilized closer to the pre-onset level. Overall, this study indicated a cutoff point between nonchronic and chronic changes in indicators 3 to 4 wk after the initial inflammation for SCC and σ-conductivity.