Influence of Individual Phospholipids on the Physical Properties of Oil-Based Suspensions

The impact of soybean lecithin and three individual phospholipids at different concentration (C_PL) on rheology and sedimentation behavior of sugar/soybean oil suspensions (? = 0.31) was studied and compared with attraction and retraction forces between sugar surfaces in soybean oil as measured by atomic force microscopy (AFM). In general, a surfactant‐induced reduction of yield stress, apparent viscosity and sediment volume of the suspensions coincides with a decrease of adhesive interactions between sugar particles in soybean oil. Although the general influence of individual phospholipids and soybean lecithin is comparable, it is concluded from investigations at low C_PL that individual phospholipids exhibit a less pronounced impact on the analyzed parameters. Furthermore, at low C_PL, binary mixtures of the phospholipids are more efficient than individual phospholipids as regards the reduction of yield stress and sediment volume. While the same tendency was detectable for AFM results, these differences were not statistically verified. Slight differences were also evident when comparing individual phospholipids and their influence on rheology and sedimentation which are, however, not in line with the results of AFM. A general understanding of these interrelations between surfactant composition and possible synergistic or antagonistic effects in mixtures of individual phospholipids contributes to optimizing lecithin composition with respect to functionality.     

Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE) approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-)automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.     

Recovery of platinum, tin and indium from spent catalysts in chloride medium using strong basic anion exchange resins

This work describes a route for platinum recovery from spent commercial Pt and PtSnIn/Al₂O₃ catalysts using strong basic mesoporous and macroporous anion exchange resins (Cl⁻ form). The catalysts were leached with aqua regia (75 °C, 20-25 min). Platinum adsorption was influenced by the presence of other metals which form chlorocomplexes (tin, indium) and also base metals (aluminum). However, it was possible to overcome this fact by a sequential desorption procedure. Aluminum was selectively removed from the resins by elution with 3 mol L⁻¹ HCl. Platinum was desorbed passing 1 mol L⁻¹ Na₂S₂O₃ (pH 9). Tin was removed by elution with 0.1 mol L⁻¹ ascorbic acid. Indium was removed using 0.1 mol L⁻¹ EDTA as eluent. Desorption efficiency exceeded 99% for all metals. Metals were recovered in high yields (>98 wt%).     

Verification of cardiac tissue electrophysiology simulators using an N-version benchmark

Ongoing developments in cardiac modelling have resulted, in particular, in the development of advanced and increasingly complex computational frameworks for simulating cardiac tissue electrophysiology. The goal of these simulations is often to represent the detailed physiology and pathologies of the heart using codes that exploit the computational potential of high-performance computing architectures. These developments have rapidly progressed the simulation capacity of cardiac virtual physiological human style models; however, they have also made it increasingly challenging to verify that a given code provides a faithful representation of the purported governing equations and corresponding solution techniques. This study provides the first cardiac tissue electrophysiology simulation benchmark to allow these codes to be verified. The benchmark was successfully evaluated on 11 simulation platforms to generate a consensus gold-standard converged solution. The benchmark definition in combination with the gold-standard solution can now be used to verify new simulation codes and numerical methods in the future.     

Static Strategies for Worksharing with Unrecoverable Interruptions

One has a large workload that is “divisible”—its constituent work’s granularity can be adjusted arbitrarily—and one has access to p remote worker computers that can assist in computing the workload. How can one best utilize the workers? Complicating this question is the fact that each worker is subject to interruptions (of known likelihood) that kill all work in progress on it. One wishes to orchestrate sharing the workload with the workers in a way that maximizes the expected amount of work completed. Strategies are presented for achieving this goal, by balancing the desire to checkpoint often—thereby decreasing the amount of vulnerable work at any point—vs. the desire to avoid the context-switching required to checkpoint. Schedules must also temper the desire to replicate work, because such replication diminishes the effective remote workforce. The current study demonstrates the accessibility of strategies that provably maximize the expected amount of work when there is only one worker (the case p=1) and, at least in an asymptotic sense, when there are two workers (the case p=2); but the study strongly suggests the intractability of exact maximization for p≥2 computers, as work replication on multiple workers joins checkpointing as a vehicle for decreasing the impact of work-killing interruptions. We respond to that challenge by developing efficient heuristics that employ both checkpointing and work replication as mechanisms for decreasing the impact of work-killing interruptions. The quality of these heuristics, in expected amount of work completed, is assessed through exhaustive simulations that use both idealized models and actual trace data.     

Symbolic derivation of potential based constitutive equations

Structural alloys used in high temperature applications exhibit complex thermomechanical behavior that is inherently time dependent and hereditary, as the current behavior depends not only on current conditions but on the thermomechanical history. Derivation of mathematical expressions (constitutive equations) which describe this high temperature material behavior can be quite time consuming, involved, and error-prone, thus intelligent application of symbolic systems to facilitate this tedious processes can be of significant benefit. Here a computerized package, running under MACSYMA, capable of efficiently deriving potential based constitutive models, in analytical form (involving tensors, partial differentiation, invariants, and the like) is presented. Special purpose utility algorithms are designed and implemented to perform partial differentiation (chain rule), tensor manipulation, case distinction and simplification. Four constitutive theories reported in the literature are utilized to verify implementation accuracy. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories.     

Characterization of Biogenic Silica Generated by Thermo Chemical Treatment of Rice Husk

This study presents two routes to produce amorphous silica from an Egyptian rice husk under conditions optimized for least environmental impact and low cost. The first route includes thoroughly washing of the husk sample with water, dry milling and leaching with citric acid. The leaching process was applied in two stages, that is, at 323 K for 180 min and then at 353 K for 60 min. After washing and drying, the leached sample was subjected to a heat treatment in a muffles furnace at four sequential steps. The second route includes all the previously mentioned steps, except the citric acid leaching. The final products were characterized using x-ray fluorescence analysis, carbon content analysis, x-ray diffraction, differential thermal analysis, nitrogen adsorption, mercury intrusion, and scanning electron microscopy. The results show that the citric acid leaching has many advantages with respect to silica yield and porosity as well.