Molecular dynamics simulations of heat conduction in multi-walled carbon nanotubes

Heat conduction in multi-walled carbon nanotubes (MWNTs) was studied using non-equilibrium molecular dynamics simulations. This research focuses on the effects of the multi-wall structure of the MWNTs on the heat conduction. The results show that the thermal conductivity of a MWNT is almost the same as that of the corresponding single-walled carbon nanotubes (SWNTs) rather than much smaller as has been suggested. Thus, the multi-wall structure does not significantly affect the thermal conduction in the MWNTs. Analysis of the temperature profiles and the phonon density of states confirms that there is almost no heat transport between the MWNT layers and that each layer conducts heat nearly independently along parallel channels. This is physically reasonable since the weak inter-wall interactions and large interfacial thermal resistances make the MWNT layers behave like parallel thermal circuits.     

New software for finding transition states by probing accessible,or ergodic,regions

An automated, iterative approach to finding the lowest energy, ionic diffusion paths through a periodic structure has been developed within our new code (written in FORTRAN 77 and named Bubble). The approach is quite general in that it can be applied to find, at a chosen temperature, the accessible (ergodic) regions of a hyper-surface, which is defined across a uniform grid [1 Schön, J.C., Putz, H. and Jansen, M. 1996. Studying the energy hypersurface of continuous system—The threshold algorithm. J. Phys.-Conden. Matt., 8: 143[Crossref] , [Google Scholar]]. We describe both our implementation within the Bubble code and its application to locating the approximate transition states for Mg interstitial diffusion in forsterite, which can then be refined using standard transition state searching [2 Banerjee, A., Adams, N., Simons, J. and Shepard, R. 1985. Search for stationary points on surfaces. J. Phys. Chem., 89: 52[Crossref], [Web of Science ®] , [Google Scholar]].     

Subunit Secondary Structure in Filamentous Viruses: Predictions and Observations

Abstract

The algorithm of Gamier, Osguthorpe and Robson (J. Mol. Biol. 120, 97–120, 1978) for prediction of protein secondary structure has been applied to the coat protein sequences of six filamentous bacteriophages: fd, Ifl, IKe, Pfl, Xf and Pf3. For subunits of Class I virions (fd, Ifl, IKe), the algorithm predicts a very high percentage of helix in comparison to other structure types, which is in accord with the results of laser Raman and circular dichroism measurements. For subunits of the Class II virions (Pfl, Xf, Pf3), the algorithm consistently predicts a predominance of β structure, which is compatible with the demonstrated facility for conversion of Class II subunits from α-helix to β-strand under appropriate experimental conditions (Thomas, Prescott and Day, J. Mol. Biol. 165, 321–356, 1983). Even when the algorithm is biased to favor helix, the Class II virion subunits are predicted to contain considerably more strand than helix. Qualitatively similar results are obtained using the algorithm of Chou and Fasman {Adv. Enzym. 47, 45–148,45-148). Therefore, both predictive and experimental methods indicate a distinction between Gass I and II subunits, which is reflected in a greater tendency of the latter to adopt other than uniform β-helical conformation. The results suggest a possible model for the disassembly of filamentous viruses which may involve the unraveling of coat protein helices at the N terminus.     

Theophylline Steady-State Pharmacokinetics: Recent Concepts and Their Application in Chronotherapy of Reactive Airway Diseases

With the introduction of sustained-release theophyllíne formulations for once-daily dosing or for unequally divided twice-daily dosing, comparison with conventional equally divided twice-daily dosing has been focused on nocturnal serum theophylline concentrations (STCs), plateau properties and peak-trough fluctuation. The merits of various steady-state characteristics such as nocturnal excess, plateau time, residual concentration, peak-trough fluctuation, swing and AUC fluctuation are illustrated by 15 data sets from 7 multiple-dose studies, each including either 10–12 healthy volunteers or 12–20 COPD-patients. In all of the studies, STCs were determined at least every 2 hr over a 24-hr period in steady-state. Included in the studies were 7 sustained-release theophylline formulations which were administered either once daily (in the morning or in the evening), or twice daily (either equally divided, or unequally divided with one-third of the dose being given in the morning and two-thirds in the evening).     

Ocean energy and the law of the sea: The need for a protocol

Although fossil fuels are the overwhelming source of energy for the world, and will continue to be so for the foreseeable future, demographic, environmental, political, and economic factors indicate that interest in alternative, renewable sources of energy will grow. There is a need for both global and national policies on ocean energy management. In particular, coastal states and the energy industry would benefit from guidelines that helped to create a predictable, stable environment in which long‐term, high‐cost research, development, and investment decisions could be made with confidence. Coastal states have jurisdiction over the maritime zones most relevant to energy production, but many lack the expertise and funds to develop this potential source. Industry must operate within the control of coastal states and will not be served well by a plethora of differing legal interpretations and unilaterally imposed restrictions and obligations from state to state. An Ocean Energy Protocol to the 1982 UN Convention on the Law of the Sea would afford governments and industry the opportunity to clarify their respective obligations and address particular interests for mutual benefit.     

Old‐male paternity advantage is a function of accumulating sperm and last‐male precedence in a butterfly

Old‐male mating advantage has been convincingly demonstrated in Bicyclus anynana butterflies. This intriguing pattern may be explained by two alternative hypotheses: (i) an increased aggressiveness and persistence of older males during courtship, being caused by the older males' low residual reproductive value; and (ii) an active preference of females towards older males what reflects a good genes hypothesis. Against this background, we here investigate postcopulatory sexual selection by double‐mating Bicyclus anynana females to older and younger males, thus allowing for sperm competition and cryptic mate choice, and by genotyping the resulting offspring. Virgin females were mated with a younger virgin (2–3 days old) and afterwards an older virgin male (12–13 days old) or vice versa. Older males had a higher paternity success than younger ones, but only when being the second (=last) mating partner, while paternity success was equal among older and younger males when older males were the first mating partner. Older males produced larger spermatophores with much higher numbers of fertile sperm than younger males. Thus, we found no evidence for cryptic female mate choice. Rather, the findings reported here seem to result from a combination of last‐male precedence and the number of sperm transferred upon mating, both increasing paternity success.     

Associations between feed efficiency,sexual maturity and fertility-related measures in young beef bulls

The beef industry has emphasized the improvement of feed utilization, as measured by modeling feed intake through performance traits to calculate residual feed intake (RFI). Evidence supports an inverse relationship between feed efficiency and reproductive function. The objective of this study was to determine the relationship of reproductive assessments and RFI unadjusted (RFI_Koch) or adjusted for body composition (RFI_us) and the relationship among fertility-related parameters. In total, 34 crossbred bulls were housed together for 112 days of performance evaluation, followed by assessment of scrotum IR imaging, scrotal circumference, testes ultrasonography and semen quality parameters at 377±33.4 days of age. Bulls were slaughtered at 389±34.0 days of age, and analyses of carcass composition, biometrics and histomorphometry of the testis and epididymis were conducted. Bulls were grouped into two subpopulations based on divergence of RFI, and within each RFI model either by including 50% of the population (Halves, high and low RFI, n=17) or 20.6% extremes of the population (Tails, high and low RFI, n=7). The means of productive performance and fertility-related measures were compared through these categories. Pearson’s correlation was calculated among fertility-related measures. In the Halves subpopulation of the RFI_us, sperm of low-RFI bulls had decreased progressive motility (47.30% v. 59.90%) and higher abundance of tail abnormalities (4.30% v. 1.80%) than that of high-RFI bulls. In the Tails subpopulation of the RFI_Koch, low RFI displayed less variation in the scrotum surface temperature (0.62°C v. 1.16°C), decreased testis echogenicity (175.50 v 198.00 pixels) and larger (60.90 v. 56.80 mm²) but less-developed seminiferous tubules than high-RFI bulls. The evaluation of fertility-related parameters indicated that a higher percentage of immature seminiferous tubules was correlated with occurrence of sperm with distal droplets (r=0.59), a larger temperature variation at the top of the scrotum was correlated with improved sperm progressive motility (r=0.38), a lower occurrence of sperm loose head abnormalities was correlated with larger temperature variation at the lower part of the scrotum (r=−0.43), and a lower minimum testis echogenicity (r=−0.59) and smaller scrotal circumference (r=0.72) were correlated with age. The adjustment for body composition (RFI determination) enabled distinct biological inferences about reproduction and feed efficiency when compared with the non-adjusted model. However, both RFI models and the correlation analysis supported the hypothesis that feed-efficient bulls have features of delayed sexual maturity. Overall, the assessment of fertility-related measurements is important to avoid the improvement of feed efficiency at the expense of reproductive function in young bulls.     

Divergence for residual feed intake of Holstein-Friesian cattle during growth did not affect production and reproduction during lactation

Residual feed intake (RFI) is the difference between actual and predicted dry matter intake (DMI) of individual animals. Recent studies with Holstein-Friesian calves have identified an ~20% difference in RFI during growth (calf RFI) and these groups remained divergent in RFI during lactation. The objective of the experiment described here was to determine if cows selected for divergent RFI as calves differed in milk production, reproduction or in the profiles of BW and body condition score (BCS) change during lactation, when grazing pasture. The cows used in the experiment (n=126) had an RFI of −0.88 and +0.75 kg DM intake/day for growth as calves (efficient and inefficient calf RFI groups, respectively) and were intensively grazed at four stocking rates (SR) of 2.2, 2.6, 3.1 and 3.6 cows/ha on self-contained farmlets, over 3 years. Each SR treatment had equal number of cows identified as low and high calf RFI, with 24, 28, 34 and 40/11 ha farmlet. The cows divergent for calf RFI were randomly allocated to each SR. Although SR affected production, calf RFI group (low or high) did not affect milk production, reproduction, BW, BCS or changes in these parameters throughout lactation. The most efficient animals (low calf RFI) lost similar BW and BCS as the least efficient (high calf RFI) immediately post-calving, and regained similar BW and BCS before their next calving. These results indicate that selection for RFI as calves to increase efficiency of feed utilisation did not negatively affect farm productivity variables (milk production, BCS, BW and reproduction) as adults when managed under an intensive pastoral grazing system.     

Trade‐Off between Trap Filling,Trap Creation,and Charge Recombination Results in Performance Increase at Ultralow Doping Levels in Bulk Heterojunction Solar Cells

Doping of organic bulk heterojunction solar cells has the potential to improve their power conversion efficiency (PCE). Deconvoluting the effect of doping on charge transport, recombination, and energetic disorder remains challenging. It is demonstrated that molecular doping has two competing effects: on one hand, dopant ions create additional traps while on the other hand free dopant‐induced charges fill deep states possibly leading to V _OC and mobility increases. It is shown that molar dopant concentrations as low as a few parts per million can improve the PCE of organic bulk heterojunctions. Higher concentrations degrade the performance of the cells. In doped cells where PCE is observed to increase, such improvement cannot be attributed to better charge transport. Instead, the V _OC increase in unannealed P3HT:PCBM cells upon doping is indeed due to trap filling, while for annealed P3HT:PCBM cells the change in V _OC is related to morphology changes and dopant segregation. In PCDTBT:PC70BM cells, the enhanced PCE upon doping is explained by changes in the thickness of the active layer. This study highlights the complexity of bulk doping in organic solar cells due to the generally low doping efficiency and the constraint on doping concentrations to avoid carrier recombination and adverse morphology changes.