Dynamic surface decoupling in a sheared polymer melt

We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at the atomic scale, the adsorbed parts of polymer chains can move along the equipotential lines of the surface potential. This gives rise to a strong slippage of the melt. For high shear rates chains partially desorb. However, the friction force on adsorbed chains increases, resulting in quasi-stick boundary conditions. We propose that the adsorbed layers can be efficiently used to adjust the friction force between the polymer melt and the surface

Open Systems out of Equilibrium: Theory and Simulation

We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibrium and translate its principles in the adaptive resolution molecular dynamics technique (AdResS). We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellent agreement of the stationary responses with results obtained from the simulation of a larger, locally forced closed system. The encouraging results pave the way for a computational treatment of open systems far from equilibrium framed in a well-established theoretical model that avoids possible numerical artifacts and physical misinterpretations.Comment: page 1-6 main manuscript with 3 figures, page 7-11 supplementary material with 4 figure

Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation

In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the case of a constant and of an oscillatory field. In this context we propose a procedure to implement the temperature control, which removes the irrelevant thermal effects of the field. For the constant field different time-scales are identified in the conformational, dipole moment, and orientational dynamics. Moreover, we prove that the solvent structure only marginally changes when the external field is switched on. In the case of oscillatory field, the conformational changes are shown to be as strong as in the previous case, and non-trivial nonequilibrium circular paths in the conformation space are revealed by calculating the integrated net probability fluxes.Comment: 23 pages, 12 figure

Noncommutative quantum mechanics and Bohm's ontological interpretation

We carry out an investigation into the possibility of developing a Bohmian interpretation based on the continuous motion of point particles for noncommutative quantum mechanics. The conditions for such an interpretation to be consistent are determined, and the implications of its adoption for noncommutativity are discussed. A Bohmian analysis of the noncommutative harmonic oscillator is carried out in detail. By studying the particle motion in the oscillator orbits, we show that small-scale physics can have influence at large scales, something similar to the IR-UV mixing

A reference time scale for Site U1385 (Shackleton Site) on the SW Iberian Margin

Weproduced a composite depth scale and chronology for Site U1385 on the SWIberianMargin. Using log(Ca/Ti)measured by core scanning XRF at 1-cm resolution in all holes, a composite section was constructed to166.5 meter composite depth (mcd) that corrects for stretching and squeezing in each core. Oxygen isotopesof benthic foraminifera were correlated to a stacked d18O reference signal (LR04) to produce an oxygen isotopestratigraphy and age model.Variations in sediment color contain very strong precession signals at Site U1385, and the amplitude modulationof these cycles provides a powerful tool for developing an orbitally-tuned agemodel.We tuned the U1385 recordby correlating peaks in L* to the local summer insolation maxima at 37°N. The benthic d18O record of Site U1385,when placed on the tuned agemodel, generally agrees with other time scaleswithin their respective chronologicuncertainties.The age model is transferred to down-core data to produce a continuous time series of log(Ca/Ti) that reflectrelative changes of biogenic carbonate and detrital sediment. Biogenic carbonate increases during interglacialand interstadial climate states and decreases during glacial and stadial periods. Much of the variance in thelog(Ca/Ti) is explained by a linear combination of orbital frequencies (precession, tilt and eccentricity), whereasthe residual signal reflects suborbital climate variability. The strong correlation between suborbital log(Ca/Ti)variability and Greenland temperature over the last glacial cycle at Site U1385 suggests that this signal can beused as a proxy for millennial-scale climate variability over the past 1.5 Ma.Millennial climate variability, as expressed by log(Ca/Ti) at Site U1385, was a persistent feature of glacial climatesover the past 1.5Ma, including glacial periods of the early Pleistocene (‘41-kyrworld’)when boundary conditionsdiffered significantly from those of the late Pleistocene (‘100-kyr world’). Suborbital variability was suppressedduring interglacial stages and enhanced during glacial periods, especially when benthic d18O surpassed ~3.3–3.5‰. Each glacial inception was marked by appearance of strong millennial variability and each deglaciatio

A New Measure for End of Life Planning, Preparation, and Preferences in Huntington Disease: HDQLIFE End of Life Planning

BACKGROUND: Huntington disease is a fatal inherited neurodegenerative disease. Because the end result of Huntington disease is death due to Huntington disease-related causes, there is a need for better understanding and caring for individuals at their end of life. AIM: The purpose of this study was to develop a new measure to evaluate end of life planning. DESIGN: We conducted qualitative focus groups, solicited expert input, and completed a literature review to develop a 16-item measure to evaluate important aspects of end of life planning for Huntington disease. Item response theory and differential item functioning analyses were utilized to examine the psychometric properties of items; exploratory factor analysis was used to establish meaningful subscales. PARTICIPANTS: Participants included 508 individuals with pre-manifest or manifest Huntington disease. RESULTS: Item response theory supported the retention of all 16 items on the huntington disease quality of life ( HDQLIFE ) end of life planning measure. Exploratory factor analysis supported a four-factor structure: legal planning, financial planning, preferences for hospice care, and preferences for conditions (locations, surroundings, etc.) at the time of death. Although a handful of items exhibited some evidence of differential item functioning, these items were retained due to their relevant clinical content. The final 16-item scale includes an overall total score and four subscale scores that reflect the different end of life planning constructs. CONCLUSIONS: The 16-item HDQLIFE end of life planning measure demonstrates adequate psychometric properties; it may be a useful tool for clinicians to clarify patients\u27 preferences about end of life care

Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with two paired protons, defining a ``Wannier molecule''. The sum of the dipole moments of these ``molecules'' always gives the correct macroscopic polarization, even under strong compression, when the overlap between nearby Wannier functions becomes significant. We find that at megabar pressures the contributions to the dipoles arising from the overlapping tails of the Wannier functions is very large. The strong vibron infrared absorption experimentally observed in phase III, above ~ 150 GPa, is analyzed in terms of the vibron-induced fluctuations of the Wannier dipoles. We decompose these fluctuations into ``static'' and ``dynamical'' contributions, and find that at such high densities the latter term, which increases much more steeply with pressure, is dominant.Comment: 17 pages, two-column style with 14 postscript figures embedded. Uses REVTEX and epsf macro

Influence of commercial formulation on leaching of four pesticides through soil

Studies with small soil columns (2 cm i.d. x 5.4 cm depth) compared leaching of four pesticides added either as technical material or as commercial formulations. Pesticides were selected to give a gradient of solubility in water between 7 and 93 mg L-1, comprising azoxystrobin (emulsifiable concentrate, EC, and suspension concentrate, SC), cyproconazole (SC), propyzamide (SC) and triadimenol (EC). Columns of sandy loam soil were leached with 6 pore volumes of 0.01M CaCl2 either 1 or 7 days after treatment. Separate experiments evaluated leaching of triadimenol to full breakthrough following addition of 18 pore volumes of 0.01M CaCl2. The mass of pesticide leached from columns treated with commercial formulation was significantly larger than that from columns treated with technical material for all compounds studied and for both leaching intervals (two-sided t-tests, p<0.001). This difference was conserved when triadimenol was leached to full breakthrough with 79 ± 1.2 and 61 ± 3.1% of applied triadimenol leached from columns treated with formulated and technical material, respectively. There were highly significant effects of formulation for all pesticides (two-way ANOVA, p<0.001), whereas leaching interval was only significant for azoxystrobin EC formulation and cyproconazole (p <0.001 and 0.021, respectively) with greater leaching when irrigation commenced 1 day after treatment. Leaching of azoxystrobin increased in the order technical material (6.0% of applied pesticide) < SC formulation (8.5-9.1% of applied) < EC formulation (15.8-21.0% of applied). The relative difference between leaching of formulated and technical pesticide increased with pesticide solubility in water, increasing from a factor of 1.4 for the SC formulation of azoystrobin to 4.3 for the SC formulation of triadimenol. Experimental systems differ markedly from field conditions (small columns with intense irrigation). Nevertheless, results indicate the need to consider further the influence of co-formulants in pesticide formulations on behaviour of the active ingredient in soil

Testing the sensitivity and specificity of the fluorescence microscope (Cyscope®) for malaria diagnosis

<p>Abstract</p> <p>Background</p> <p>Early diagnosis and treatment of malaria are necessary components in the control of malaria. The gold standard light microscopy technique has high sensitivity, but is a relatively time-consuming procedure especially during epidemics and in areas of high endemicity. This study attempted to test the sensitivity and specificity of a new diagnostic tool - the Cyscope^®fluorescence microscope, which is based on the use of Plasmodium nucleic acid-specific fluorescent dyes to facilitate detection of the parasites even in low parasitaemia conditions due to the contrast with the background.</p> <p>Methods</p> <p>In this study, 293 febrile patients above the age of 18 years attending the malaria treatment centre in Sinnar State (Sudan) were interviewed using a structured questionnaire. Finger-prick blood samples were also collected from the participants to be tested for malaria using the hospital's microscope, the reference laboratory microscope, as well as the Cyscope^®microscope. The results of the investigations were then used to calculate the sensitivity, specificity, and positive and negative predictive values of the Cyscope^®microscope in reference to gold standard light microscopy.</p> <p>Results</p> <p>The sensitivity was found to be 98.2% (95% CI: 90.6%-100%); specificity = 98.3% (95% CI: 95.7% - 99.5%); positive predictive value = 93.3% (95% CI: 83.8% - 98.2%); and negative predictive value = 99.6% (95% CI: 97.6% - 100%).</p> <p>Conclusions</p> <p>In conclusion, the Cyscope^®microscope was found to be sensitive, specific and provide rapid, reliable results in a matter of less than 10 minutes. The Cyscope^®microscope should be considered as a viable, cheaper and time-saving option for malaria diagnosis, especially in areas where <it>Plasmodium falciparum </it>is the predominant parasite.</p