Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles

The multibody contribution to the potential of mean force (PMF) of hydrophobic association of four methane molecules in water was investigated by means of umbrella-sampling molecular dynamics. Two systems were considered: (i). a trigonal pyramid with three methane molecules at contact distance forming a fixed base, the fourth molecule being placed on the top with variable distance from the base; and (ii). a regular uniformly expanding tetrahedron. Methane-methane distances as far as 12.5 A, i.e. beyond the second solvent-separated minimum of the PMF, were considered to address the baseline problem. In contrast to the small effect in the three-body case studied previously (Protein Sci 9 (2000) 1235), the multibody contribution was found to amount to approximately 0.2 kcal/mol per methane-methane pair, or approximately 25% of the depth of the contact minimum in the PMF. The main effect of the multibody contribution to the PMF is a reduction of the height of the barrier between the contact and solvent separated minima and a narrowing of the region of its maximum, while the region of the contact minimum is affected only weakly. The reduction of the barrier is due to four-body contributions. The cooperative contributions to the PMF agree very well with those computed from the molecular surface of the systems under consideration, which further supports earlier observations that the molecular surface can be used with good accuracy to describe the energetics of hydrophobic association.     

Polymer particle adsorption at textile/liquid interfaces: a simple approach for a new functionalization route

The adsorption of amino‐functionalized poly(methyl methacrylate) particles prepared by emulsion polymerization onto polyamide/elastane fibres was investigated. The influence of several physicochemical parameters (pH, ionic strength) on the colloidal stability and surface properties of the cationic latex particles was first examined. Then, particle adsorption was studied as a function of particle concentration, particle size, time, pH and salinity. The results obtained demonstrated that the adsorption process was mainly governed by electrostatic interactions and the adsorption isotherms were analysed on the basis of a Langmuir model. Finally, the effect of washing steps on the adsorbed particles was investigated. The results obtained indicated strong interactions between particles and textile fibres. Copyright © 2012 Society of Chemical Industry     

Close-to-Reality Sliding-Corrosion Test-Rig for Oilfield Application

Sliding-corrosion phenomena play a crucial role in reducing the lifetime of tubings in the oil production industry. The aim of the present work is to develop and apply a close-to-reality test rig to describe the tribological performance of low-alloyed Carbon-steel (C-steel) under sliding-corrosion conditions in O₂-free environment. The proposed test rig is highly relevant for the oil production industry and has been designed at the Austrian Competence Center for Tribology (AC²T). The benefit of this equipment is that it allows the setting of the CO₂ atmosphere at a certain partial pressure while simultaneously varying the pH-value, Cl^? ion concentration, and temperature of the electrolyte solution. Pure corrosion phenomena are investigated within a designed coupon box where conditions of steam, electrolyte injection, static, and dynamic flow are controlled. In addition to the corrosive environment, a tribological reciprocating sliding contact is implemented between tubing segments and coupling samples. Within this study, a commercially available low-alloyed C-steel was selected as base material for the tubing, which was tribologically stressed under reciprocating sliding contact against spray metal coated couplings. The results show a high influence of the steel microstructure on the performance of low-alloyed C-steel tubings under sliding-corrosion. Additionally, the dominant damage mechanisms that are observed in real field applications could be successfully reproduced by experimental simulation using this newly designed close-to-reality test rig.     

Dynamic-SIMS imaging and quantification of inorganic ions in frozen-hydrated plant samples

We present here SIMS images of the distribution of inorganic cations (Na, K, Mg and Ca) in frozen-hydrated samples of three plant species, ivy, camomile, and flax. The samples were cryofixed using fast plunge-freezing. Stigmatic images were obtained, at 100 K, under dynamic SIMS conditions by fast atom bombarding (FAB). Even though the images obtained with the frozen-hydrated plant samples are still not of upper quality, they show that the method used to prepare these samples preserves existing ionic gradients between the outer and the inner part of the cells, between adjacent cells, including cells with the same type of differentiation, and between tissues. We also describe the quantification of the relative proportions of the ions in the vacuoles of flax. The reasonable accuracy achieved for quantification of the vacuole ion ratios permitted to show (i) that radial gradients of ion ratios in hypocotyls change when the plant is becoming older and (ii) that large differences may exist between adjacent cortical cells of the same type. The role of these substantial differences in vacuole ion balance ratios is a largely unexplored issue in plant physiology.     

Exact,integrated and complete solutions for composite flywheels

An integrated general formulation for the analysis and design of flywheel rotors made out of composite material is developed. To have an accurate estimation of stresses in the rotor, all the effects present in the literature and some new ones have been included: axial length (disks vs. cylinders), acceleration (sudden energy releases), hub stiffness and mass (attachment), non-uniform curing (different temperature inside, outside rotor) and moisture absorption (transient, permanent). Through pertinent transformations, these effects are described by a single differential equation that can be directly integrated, giving closed-form expressions for displacements, stresses and failure factors. The new formulation is applied to the study of a standard rotor of the type commonly analyzed in the literature, uni- and multilayer, made out of glass and carbon fiber/epoxy materials. The results are compared with those corresponding to each of the effects, drawing conclusions and design recommendations.     

Influence of feeding systems on cortisol levels,fat colour and instrumental meat quality in light lambs

Forty-eight lambs were fed as follows: GR, lambs and dams grazed perennial pasture; GR+S, the same as GR except that lambs had access to concentrate; DRL-GRE, lambs in drylot and dams in rationed grazing; DRL, lambs with dams were stall-fed. DRL-GRE and DRL lambs were weaned at 45 days of age. Lambs were slaughtered when they reached 22–24 kg of live weight. Plasma cortisol concentration was determined three times before slaughter. Subcutaneous fat and meat colour, and texture were analysed.     

Microstructure and texture evolution during the drawing of tungsten wires

Tungsten wires develop during their forming process a pronounced fibre texture that causes anisotropic deformation of single grains. The aim of this work is to simulate the crystallographic texture and microstructure evolution that arises during wire drawing using two different texture models. A visco-plastic self-consistent model that allows simulations using a large number of grains is compared with a crystal plasticity finite element model that provides a more detailed insight into the wire’s microstructure. Texture predictions of both models are discussed and quantitatively compared with experimental texture measurements obtained by neutron diffraction. The developed fibre texture causes plane strain deformation of single grains, which induces grain curling. The prediction of grain curling is of importance because it allows studying the residual stresses that trigger splits, at the grain level.     

The effect of seasonality of the growing–finishing period on carcass,meat and fat characteristics of heavy barrows and gilts

A trial was conducted to study the effect of gender (barrows; gilts) and seasonality of growing–finishing period (S, summer; W, winter) on the carcass and meat characteristics and fatty acid (FA) profile of subcutaneous fat of pigs slaughtered at 131 kg of body weight. No significant gender × seasonality interaction was detected and the differences between genders were scarce. The S pigs had a 13.2% thinner fat depth over the Gluteus medius muscle and a higher yield of shoulders and loins by 10.6% and 10.0%, respectively than W pigs. Meat from S pigs had 32.5% lower intramuscular fat content and higher cooking losses (9.1%) and shear force (6.4%) than meat from W pigs. Subcutaneous fat from S pigs had a 7.8% higher percentage of saturated FA and 4.9% lower monounsaturated FA than that from W pigs. It is concluded that in Spanish natural-environment facilities, the seasonality of the growing–finishing period affects the carcass, and meat and fat quality of heavy pigs.