A limited memory descent Perry conjugate gradient method

In this work, we present a new limited memory conjugate gradient method which is based on the study of Perry’s method. An attractive property of the proposed method is that it corrects the loss of orthogonality that can occur in ill-conditioned optimization problems, which can decelerate the convergence of the method. Moreover, an additional advantage is that the memory is only used to monitor the orthogonality relatively cheaply; and when orthogonality is lost, the memory is used to generate a new orthogonal search direction. Under mild conditions, we establish the global convergence of the proposed method provided that the line search satisfies the Wolfe conditions. Our numerical experiments indicate the efficiency and robustness of the proposed method.     

The use of models in the study of stresses during soil compaction

In the present study, it is described the experimental method for measuring the direction and the magnitude of stresses during mechanical soil compaction. These stresses result in an increase in soil density. The greatest effect during the compaction results from developing a vertical component of stress in the soil. This component of stress can be measured experimentally. This stress is a function of many soil factors and the characteristics of the compaction machine. Considering the particular and, in many aspects, unknown processes of these effects on the compaction, the determination of soil compaction with models becomes very difficult. The system equation in the model is obtained by means of dimensional and numerical analysis using special computer programs.     

Estimating the technical efficiency of health care systems: A cross-country comparison using the directional distance function

Economic activity produces not only desirable outputs but also undesirable outputs. Undesirable outputs are usually omitted from efficiency assessments (i.e., applications of Data Envelopment Analysis) which fail to express the true production process. The directional distance function model has been used for handling asymmetrically both desirable and undesirable outputs in the assessment process. In the present paper, we apply a generalized directional distance function to measure the efficiency of the health systems of 171 countries. We incorporate both desirable and undesirable outputs into the efficiency assessment without transforming the latter type of outputs into inputs or into their inverse form, as is done in most of the extant studies that deal with the measurement of health efficiency. The methodology that we apply introduces a modified definition of the efficiency score which yields results consistent with those obtained from radial DEA models. In addition, our results are independent of the length of the direction vector.     

Computer simulation of bottle-brush polymers with flexible backbone: good solvent versus theta solvent conditions

By molecular dynamics simulation of a coarse-grained bead-spring-type model for a cylindrical molecular brush with a backbone chain of N(b) effective monomers to which with grafting density σ side chains with N effective monomers are tethered, several characteristic length scales are studied for variable solvent quality. Side chain lengths are in the range 5 ≤ N ≤ 40, backbone chain lengths are in the range 50 ≤ N(b) ≤ 200, and we perform a comparison to results for the bond fluctuation model on the simple cubic lattice (for which much longer chains are accessible, N(b) ≤ 1027, and which corresponds to an athermal, very good, solvent). We obtain linear dimensions of the side chains and the backbone chain and discuss their N-dependence in terms of power laws and the associated effective exponents. We show that even at the theta point the side chains are considerably stretched, their linear dimension depending on the solvent quality only weakly. Effective persistence lengths are extracted both from the orientational correlations and from the backbone end-to-end distance; it is shown that different measures of the persistence length (which would all agree for Gaussian chains) are not mutually consistent with each other and depend distinctly both on N(b) and the solvent quality. A brief discussion of pertinent experiments is given.     

Towards the in vivo prediction of fragility fractures with Raman spectroscopy

Fragility fractures, those fractures which result from low level trauma, have a large and growing socio‐economic cost in countries with aging populations. Bone‐density‐based assessment techniques are vital for identifying populations that are at higher risk of fracture, but do not have high sensitivity when it comes to identifying individuals who will go on to have their first fragility fracture. We are developing Spatially Offset Raman Spectroscopy (SORS) as a tool for retrieving chemical information from bone non‐invasively in vivo. Unlike X‐ray‐based techniques SORS can retrieve chemical information from both the mineral and protein phases of the bone. This may enable better discrimination between those who will or will not go on to have a fragility fracture because both phases contribute to bone's mechanical properties. In this study we analyse excised bone with Raman spectroscopy and multivariate analysis, and then attempt to look for similar Raman signals in vivo using SORS. We show in the excised work that on average, bone fragments from the necks of fractured femora are more mineralised (by 5–10%) than (cadaveric) non‐fractured controls, but the mineralisation distributions of the two cohorts are largely overlapped. In our in vivo measurements, we observe similar, but as yet statistically underpowered, differences. After the SORS data (the first SORS measurements reported of healthy and diseased human cohorts), we identify methodological developments which will be used to improve the statistical significance of future experiments and may eventually lead to more sensitive prediction of fragility fractures. © 2015 The Authors. Journal of Raman Spectroscopy Published by John Wiley & Sons, Ltd.     

Antioxidant Serine-(NSAID) Hybrids with Anti-Inflammatory and Hypolipidemic Potency

A series of L-serine amides of antioxidant acids, such as Trolox, (E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylic acid (phenolic derivative of cinnamic acid) and 3,5-di-tert-butyl-4-hydroxybenzoic acid (structurally similar to butylated hydroxytoluene), was synthesized. The hydroxy group of serine was esterified with two classical NSAIDs, ibuprofen and ketoprofen. The Trolox derivatives with ibuprofen (7) and ketoprofen (10) were the most potent inhibitors of lipid peroxidation (IC₅₀ 3.4 μΜ and 2.8 μΜ), several times more potent than the reference Trolox (IC₅₀ 25 μΜ). Most of the compounds decreased carrageenan-induced rat paw edema (37–67% at 150 μmol/kg). They were moderate inhibitors of soybean lipoxygenase, with the exception of ibuprofen derivative 8 (IC₅₀ 13 μΜ). The most active anti-inflammatory compounds exhibited a significant decrease in lipidemic indices in the plasma of Triton-induced hyperlipidemic rats, e.g., the most active compound 9 decreased triglycerides, total cholesterol and low-density lipoprotein cholesterol by 52%, 61% and 70%, respectively, at 150 μmol/kg (i.p.), similar to that of simvastatin, a well-known hypocholesterolemic drug. Since the designed compounds seem to exhibit multiple pharmacological actions, they may be of use for the development of agents against inflammatory and degenerative conditions.