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41.
The hydrophobic-polar (HP) model has been widely studied in the field of protein structure prediction both for theoretical purposes and as a benchmark for new optimization strategies. In this work we present results of the recently proposed Hybrid Monte Carlo Ant Colony Optimization heuristic in the HP model using a fragment assembly-like strategy. Moreover we extend that method introducing a general framework for optimization in the HP model, called Local Landscape Mapping, and we test it using the pull moves set to generate solutions. We describe the heuristic and compare results obtained on well known HP instances in the 3-dimensional cubic lattice to those obtained with standard Ant Colony optimization and Simulated Annealing. Fragment assembly-like tests were performed using a modified objective function to prevent the creation of overlapping walks. Results show that our method performs better than the other heuristics in all benchmark instances when the fragment assembly-like strategy is used while in the case of pull moves-based neighborhood its performance is comparable to that of simulated annealing. 相似文献
42.
The Alder ene functionalization reaction of double bonds containing macromolecules such as polyisobutene oligomer (PIB) and a styrene-butadiene-styrene triblock copolymer (SBS) samples with maleic anhydride (MAH) or diethyl maleate (DEM) as enophiles is described. The analysis of the products by means of different techniques assesses the addition of the polar molecules to the reactive vinylidene units of the polymer with functional degrees (FD) depending on the type of enophile and polymer reactivity. The role of the reaction conditions and the use as Lewis acids as catalysts are discussed in terms of their influence on the addition reaction extent and on the polymer molecular weight. 相似文献
43.
An aerosol dynamics model, AERO2, is presented, which describes the formation of H2SO4-H2O aerosol in a smog chamber. The model is used to analyse how the uncertainties on four input parameters are propagated through an aerosol dynamics model. The input parameters are: the rate of the reaction between SO2 and OH (k1), the ratio between the nucleation rate used in AERO2 and that derived from classical nucleation theory (tn), the H2SO4 mass accommodation coefficient () and a measure of the turbulence intensity in the reactor (ke). Uncertainties for these parameters are taken from the literature. One of the results of the analysis is that AERO2 and aerosol dynamics models in general can only predict upper bounds for the total number (Ntot) and total volume (Vtot) concentrations of the particles. The uncertainties on Ntot and Vtot are mainly due to the uncertainties on k1, and tn. An uncertainty factor of 20–100 still remains when the uncertainty on k1, is reduced to ±5%. Aerosol measurements from three smog chamber experiments have therefore been used, in an attempt to reduce the uncertainty on k1 and tn. Values for k1 are obtained in the reduced range 7.8 × 10−13 to 1.0 × 10−12 cm3 s−1, which is within the range found in the literature. For tn, values in the range 104–107 are obtained, which is close to the upper bound of the range in literature. These values for tn are in marked contrast with a recent set of experiments on nucleation in H2SO4-H2O mixtures, which suggests a value for tn of at most 10−5. 相似文献
44.
Chao AC Ziadeh BI Diau GY Wijendran V Sarkadi-Nagy E Hsieh AT Nathanielsz PW Brenna JT 《Lipids》2003,38(4):425-429
One of the major survival challenges of premature birth is production of lung surfactant. The lipid component of surfactant,
dipalmitoyl PC (DPPC), increases in concentration in the period before normal term birth via a net shift in FA composition away from unsaturates. We investigated the influence of dietary DHA and arachidonic acid (AA)
on lung FA composition and DPPC concentration in term and preterm baboons. Pregnant animals/neonates were randomized to one
of four groups: breast-fed (B), term formula-fed (T−), preterm formulafed (P−), and preterm fed formula supplemented with DHA-AA (P+). Breast milk contained 0.68%wt DHA and the P+ group formula contained 0.61%wt DHA. In the preterm groups (P− and P+), pregnant females received a course of antenatal corticosteroids. At the adjusted age of 4 wk, neonate lung tissue was harvested,
and FA composition and DPPC were analyzed. Palmitate was ∼28%wt of lung total FA and no significant differences were found
among the four treatment groups. In contrast, DPPC in the B group lung tissue was significantly greater than DPPC in the unsupplemented
groups, but not compared with the P+ group. The B and P+ groups were not significantly different in DHA and AA, but were different compared with the unsupplemented (T, P−) groups. These results indicate that LCP supplementation increases lung DHA and AA, without compromising overall lung 16∶0
or DPPC. The shift in FA composition toward greater unsaturation in the groups consuming LCP supported improved surfactant
lipid concentration in preterm neonate lungs. 相似文献
45.
Witold Brostow Ligia Gargallo Andrea Hormazabal Magdalena Jaklewicz Kevin P Menard Alejandra Opazo Deodato Radic 《Polymer International》2004,53(4):460-464
We have studied blends of a polymer liquid crystal (PLC) with poly(cyclohexylethyl methacrylate) (PCHEMA) or poly(cyclohexylpropyl methacrylate) (PCHPMA). The PLC is PET/0.6PHB where PET = poly(ethylene terephthalate), PHB = p-hydroxybenzoic acid and 0.6 is the mole fraction of the latter in the copolymer. The microstructure was studied by scanning electron microscopy (SEM). PCHEMA + PLC (20 wt% of the latter, blend E) has a fine texture with LC islands evenly distributed in the matrix and good adhesion between the phases resulting from their partial miscibility. The PCHPMA + PLC (20 wt% of the latter, blend P) shows only limited compatibility. The SEM results are confirmed by values of the glass transition temperatures Tg determined via thermal mechanical analysis. The Tg value of the blend E is shifted towards the Tg of PLC; Tg of blend P is practically equal to that of PCHPMA. The linear isobaric expansivity αL values for both blends are lower than the respective values for pure PCHPMA and PCHEMA. Thermal stabilities of the blends determined by thermogravimetry are also better than those of pure polymethacrylates. The temperature of 50% weight degradation for blend E is higher than that for pure PCHEMA by more than 60 K Copyright © 2004 Society of Chemical Industry 相似文献
46.
Water supply systems are critical infrastructure that provides food and energy security for developed societies. The operation of reservoirs (flow regulation) and water intakes (water diversion) has known negative impacts on aquatic ecosystems; however, quantification of ecological impacts and examination of these two types of flow alteration remain a developing area of research. We investigated the individual and combined impact of flow regulation and water diversion on stream ecosystem integrity, the freshwater macroinvertebrate community, and the population structure of flow‐sensitive insects. For 2 years, we monitored quarterly discharge, physical and chemical stream conditions, and benthic invertebrates of four high‐altitude tropical streams that are part of the water supply system of Quito, Ecuador. Flow regulation caused a loss of the hydrological seasonality of these streams, including a decrease in stream depth and biotic quality. Water diversion caused a decrease in dissolved oxygen and overall ecosystem integrity. Freshwater invertebrate density and richness decreased as a result of water diversion and flow regulation. The combined flow alteration in these streams decreased the density of nymphal stages of the widely distributed mayfly Andesiops peruvianus. Given the societal needs for food and energy security, water management for diversion (e.g., irrigation) and in‐line storage practices (e.g., hydroelectric dams) are anticipated to increase. This research suggests that the negative environmental impacts of flow alteration could be mitigated with discharge releases designed to approximate the natural hydrologic regime of undisturbed streams. 相似文献
47.
Definition of the problem:
Being satisfied with one’s work depends on professional autonomy, which is attributed to the medical profession to a high degree, combined with specialized knowledge and moral authority for vital questions. That is why physicians enjoy a high reputation. At the beginning of a person's medical career, moral competence is developed nearly completely, but specialized knowledge must be learned. Hospitals, in which further medical education regularly takes place, are still traditionally hierarchically organized today. Unfortunately, feudalistic or military structures hinder autonomous moral decisions and cause structural irresponsibility.Arguments:
Obstructions and pressure by superiors, financial restrictions, arrogance and trying to make one's mark are shown in typical conflict situations. Stress, discontent, moral conflicts and illness, even including burn out are possible. Commitment and creativity by employees are prevented and mistakes cannot be constructively managed. Thus, patients may suffer unreasonably or be hurt.Conclusion:
There is a risk to subordinate moral principles under other interests, not only with subordinates but also with superiors. Ways to create a culture that promotes autonomy among physicians and between different professions are discussed. Therefore it is necessary to institutionalize communication based on a reciprocal high regard in a team with people treated as equal partners, who are then able to discuss moral questions in a discourse. 相似文献48.
Edoardo Zonta Francesco Valentini Andrea Dorigato Luca Fambri Alessandro Pegoretti 《Polymer Engineering and Science》2021,61(1):136-153
The thermomechanical behavior of ethylene propylene diene monomer (EPDM) foams produced with the salt leaching method has been investigated and compared with the behavior of EPDM foams obtained from conventional blowing agents. Moreover, the salt-leaching process has been optimized to minimize salt residues and the influence of different parameters (such as average particle size and particle size distribution) has been investigated. Scanning electron microscopy and density measurements highlighted that salt-leaching leads to the formation of open-cell porosity with cell dimensions of around 60 to 80 μm, while foams obtained with the two traditional foaming agents lead to closed-cell porosity. Compression set values indicate that the behavior of the foams produced with salt leaching are more similar to the unfoamed rubber, characterized by higher elasticity and low residual deformation. Two theoretical models were successfully applied to the compression curves (Mooney-Rivlin and Exponential-Logarithmic) and they highlighted the effect of foaming on the properties of EPDM rubber and in particular the higher chain extensibility obtained through the salt leaching foaming method. 相似文献
49.
Pamela Sierra Garcia Juliana Aristéia de Lima Carlos Henrique Scuracchio Sandra Andrea Cruz 《应用聚合物科学杂志》2021,138(29):50703
This work aims to investigate the effect of adding vulcanized or partially devulcanized rubbers on recycled polypropylene (PPr), considering thermomechanical and morphological properties. The study proposes to better understand how structural changes underwent by rubber (after the devulcanization) contributed to improving the mechanical properties of the PPr. The PPr/rubber blends were prepared by a co-rotating twin-screw extruder and then were injected. The blends composed of the most devulcanized rubbers by microwaves with refined microstructure showed higher values of elongation at break and toughness. Data showed that the devulcanization process applied to the rubber interfered positively in its adhesion to the PPr. Data from dynamic mechanical analysis and atomic force microscopy indicated that the most devulcanized rubbers presented an interface more connected to PPr. These chemical interactions possibly impacted the mechanical properties of the PPr. Moreover, dilatation processes favored the fracture mechanisms of the PPr when rubber was added to it. 相似文献
50.
Wei-Tao Wu Andrea Blue Martin Alberto Gandini Nadine Aubry Mehrdad Massoudi James F. Antaki 《Microfluidics and nanofluidics》2016,20(2):41
This study is motivated by the development of a blood cell filtration device for removal of malaria-infected, parasitized red blood cells (pRBCs). The blood was modeled as a multi-component fluid using the computational fluid dynamics discrete element method (CFD-DEM), wherein plasma was treated as a Newtonian fluid and the red blood cells (RBCs) were modeled as soft-sphere solid particles which move under the influence of drag, collisions with other RBCs, and a magnetic force. The CFD-DEM model was first validated by a comparison with experimental data from Han and Frazier (Lab Chip 6:265–273, 2006) involving a microfluidic magnetophoretic separator for paramagnetic deoxygenated blood cells. The computational model was then applied to a parametric study of a parallel-plate separator having hematocrit of 40 % with 10 % of the RBCs as pRBCs. Specifically, we investigated the hypothesis of introducing an upstream constriction to the channel to divert the magnetic cells within the near-wall layer where the magnetic force is greatest. Simulations compared the efficacy of various geometries upon the stratification efficiency of the pRBCs. For a channel with nominal height of 100 µm, the addition of an upstream constriction of 80 % improved the proportion of pRBCs retained adjacent to the magnetic wall (separation efficiency) by almost twofold, from 26 to 49 %. Further addition of a downstream diffuser reduced remixing and hence improved separation efficiency to 72 %. The constriction introduced a greater pressure drop (from 17 to 495 Pa), which should be considered when scaling up this design for a clinical-sized system. Overall, the advantages of this design include its ability to accommodate physiological hematocrit and high throughput, which is critical for clinical implementation as a blood-filtration system. 相似文献