Development of a QSPR correlation for the parachor of 1,3-dialkyl imidazolium based ionic liquids

Ionic liquids have received significant interest from both academia and industry for a wide range of applications which often requires knowledge of their thermophysical properties. Quantitative structure-property relationship correlations and group contribution methods for thermophysical properties of ionic liquids are a basic necessity for the development of computer aided molecular design approaches for these liquids and subsequently offer the potential for designing an ionic liquid having a desirable set of thermophysical properties. However, the limited availability of experimental thermophysical data and their quality have prevented the development of such tools. Based on previously reported experimental surface tension data, a correlation of the parachors with the molar volume of the ionic liquids has been developed. The predicted parachor values have been shown to be in good agreement with the experimental data. A maximum deviation of

On the nudging terms at open boundaries in regional ocean models

For open boundary conditions (OBCs) in regional models, a nudging term added to radiative and/or advective conditions during the wave or flow propagation outward from the model domain of interest is widely used, to prevent the predicted boundary values from evolving to become quite different from the external data, especially for a long-term integration. However, nudging time scales are basically unknown, leading to many empirical selections. In this paper, a method for objectively estimating nudging time scales during outward propagation is proposed, by using internal model dynamics near the boundary. We tested this method and other several commonly used OBCs for cases of both an idealized model domain and a realistic configuration, and model results demonstrated that the proposed method improves the model solutions. Many similarities are found between the nudging and mixing time scales, in magnitude, spatial and temporal variations, since the nudging mainly replaces the effect of the mixing terms in this study. However, the mixing time scale is not an intrinsic property of the nudging term because in other studies the nudging term might replace terms other than the mixing terms and, thus, should reflect other characteristic time scales.

Resting energy expenditure in non-ventilated, non-sedated patients recovering from serious traumatic brain injury: Comparison of prediction equations with indirect calorimetry values

Background & aims: Little is known about energy requirements in brain injured (TBI) patients, despite evidence suggesting adequate nutritional support can improve clinical outcomes. The study aim was to compare predicted energy requirements with measured resting energy expenditure (REE) values, in patients recovering from TBI.

Methods: Indirect calorimetry (IC) was used to measure REE in 45 patients with TBI. Predicted energy requirements were determined using FAO/WHO/UNU and Harris–Benedict (HB) equations. Bland– Altman and regression analysis were used for analysis.

Results: One-hundred and sixty-seven successful measurements were recorded in patients with TBI. At an individual level, both equations predicted REE poorly. The mean of the differences of standardised areas of measured REE and FAO/WHO/UNU was near zero (9 kcal) but the variation in both directions was substantial (range 591 to þ573 kcal). Similarly, the differences of areas of measured REE and HB demonstrated a mean of 1.9 kcal and range 568 to þ571 kcal. Glasgow coma score, patient status, weight and body temperature were signi?cant predictors of measured REE (p < 0.001; R²⁼ 0.47).

Conclusions: Clinical equations are poor predictors of measured REE in patients with TBI. The variability in REE is substantial. Clinicians should be aware of the limitations of prediction equations when estimating energy requirements in TBI patients.

Genotypic and antimicrobial characterisation of Propionibacterium acnes isolates from surgically excised lumbar disc herniations

The anaerobic skin commensal Propionibacterium acnes is an underestimated cause of human infections and clinical conditions. Previous studies have suggested a role for the bacterium in lumbar disc herniation and infection. To further investigate this, five biopsy samples were surgically excised from each of 64 patients with lumbar disc herniation. P. acnes and other bacteria were detected by anaerobic culture, followed by biochemical and PCR-based identification. In total, 24/64 (38%) patients had evidence of P. acnes in their excised herniated disc tissue. Using recA and mAb typing methods, 52% of the isolates were type II (50% of culture-positive patients), while type IA strains accounted for 28% of isolates (42% patients). Type III (11% isolates; 21% patients) and type IB strains (9% isolates; 17% patients) were detected less frequently. The MIC values for all isolates were lowest for amoxicillin, ciprofloxacin, erythromycin, rifampicin, tetracycline, and vancomycin (≤1 mg/L). The MIC for fusidic acid was 1-2 mg/L. The MIC for trimethoprim and gentamicin was 2 to ≥4  mg/L. The demonstration that type II and III strains, which are not frequently recovered from skin, predominated within our isolate collection (63%) suggests that the role of P. acnes in lumbar disc herniation should not be readily dismissed.

Performance analysis of a feasible air-cycle refrigeration system for road transport

The performance of an air-cycle refrigeration unit for road transport, which had been previously reported, was analysed in detail and compared with the original design model and an equivalent Thermo King SL200 vapour-cycle refrigeration unit. Poor heat exchanger performance was found to be the major contributor to low coefficient of performance values. Using state-of-the-art, but achievable performance levels for turbomachinery and heat exchangers, the performance of an optimised air-cycle refrigeration unit for the same application was predicted. The power requirement of the optimised air-cycle unit was 7% greater than the equivalent vapour-cycle unit at full-load operation. However, at part-load operation the air-cycle unit was estimated to absorb 35% less power than the vapour-cycle unit. The analysis demonstrated that the air-cycle system could potentially match the overall fuel consumption of the vapour-cycle transport refrigeration unit, while delivering the benefit of a completely refrigerant free system.

Liquid-liquid equilibria of ternary 2M1B/2M2B-2M1BOH-H2O and quaternary 2M1B-2M2B-2M1BOH-H2O mixtures

Liquid-liquid equilibria of two ternary mixtures 2M1B-2M1BOH-H[2]O] and 2M2B-2M1BOH-H[2]O were measured at 5, 15 and 25 C. UNIQUAC and NRTL models were fitted to the experimental data using ASPEN PLUS. Both experimental and correlated values of equilibrium compositions were compared with the values predicted by UNIFAC method. The same procedure was extended to the quaternary mixture 2M1B-2M2B-2M 1BOH-H[2]O. The regressed results were in good agreements with experimental data. Original UNIFAC model performed better representation than Dortmund UNIFAC model.

Radiative lifetimes of metastable states of negative ions

We present a technique for measuring the radiative lifetimes of metastable states of negative ions that involves the use of a heavy-ion storage ring. The method has been applied to investigate the radiative decay of the np3 2P1/2 levels of Te–(n=5) and Se–(n=4) and the 3p3 2D state of Si– for which the J=3/2 and 5/2 levels were unresolved. All of these states are metastable and decay primarily by emission of E2 and M1 radiation. Multi Configuration Dirac-Hartree-Fock calculations of rates for the transitions in Te– and Se– yielded lifetimes of 0.45 s and 4.7 s, respectively. The measured values agree well with these predicted values. In the case of the 2D state of Si–, however, our measurement was only able to set a lower limit on the lifetime. The upper limit of the lifetime that can be measured with our apparatus is set by how long the ions can be stored in the ring, a limit determined by the rate of collisional detachment. Our lower limit of 1 min for the lifetime of the 2D state is consistent with both the calculated lifetimes of 162 s for the 2D3/2 level and 27.3 h for the 2D5/2 level reported by O'Malley and Beck and 14.5 h and 12.5 h, respectively, from our Breit-Pauli calculations.

Macroturbulent and rotational broadening in the spectra of B-type supergiants.

The absorption-line spectra of early B-type supergiants show significant broadening that implies that an additional broadening mechanism (characterized here as `macroturbulence') is present in addition to rotational broadening. Using high-resolution spectra with signal-to-noise ratios of typically 500, we have attempted to quantify the relative contributions of rotation and macroturbulence, but even with data of this quality significant problems were encountered. However, for all our targets, a model where macroturbulence dominates and rotation is negligible is acceptable; the reverse scenario leads to poor agreement between theory and observation. Additionally, there is marginal evidence for the degree of broadening increasing with line strength, possibly a result of the stronger lines being formed higher in the atmosphere. Acceptable values of the projected rotational velocity are normally less than or equal to 50 km s-1, which may also be a typical upper limit for the rotational velocity. Our best estimates for the projected rotational velocity are typically 10-20 km s-1 and hence compatible with this limit. These values are compared with those predicted by single star evolutionary models, which are initially rapidly rotating. It is concluded that either these models underestimate the rate of rotational breaking or some of the targets may be evolving through a blue loop or are binaries.

CaII K interstellar observations towards early-type disc and halo stars

We present high-resolution (R = lambda/Deltalambda similar to 40 000) Ca II K interstellar observations (lambda(air) = 3933.66Angstrom) towards 88 mainly B-type stars, of which 74 are taken from the Edinburgh-Cape or Palomar-Green surveys, and 81 have > 25degrees. The majority of the data come from previously existing spectroscopy, although also included are 18 new observations of stars with echelle spectra taken with UVES on the Very Large Telescope UT2 (Kueyen). Some 49 of the sample stars have distance estimates above the Galactic plane (z) greater than or equal to 1 kpc, and are thus good probes of the halo interstellar medium. Of the 362 interstellar Ca K components that we detect, 75 (21 per cent) have absolute values of their LSR velocity values exceeding 40 km s(-1). In terms of the deviation velocity for the sightlines with distance estimates, 46/273 (17 per cent) of components have velocity values exceeding those predicted by standard Galactic rotation by more than 40 km s(-1). Combining this data set with previous observations, we find that the median value of the reduced equivalent width (REW) of stars with z greater than or equal to 1 kpc (EW x sin ) is similar to 115 mAngstrom (n = 80), similar to that observed in extragalactic sightlines by Bowen. Using data of all z distances, the REW at infinity is found to be similar to 130 mAngstrom, with the scaleheight (1) of the Ca II K column density distribution being;z 800 pc (n = 196) and reduced column density at infinity of log[N(Ca II K) cm(-2)] similar to 12.24. This implies that similar to30 per cent of Ca II K absorption occurs at distances exceeding similar to1 kpc. For nine sightlines, with distance exceeding 1 kpc and with a companion object within 5degrees, we find that all but two have values of Ca II reduced equivalent width the same to within similar to20 per cent, when the REW of the nearest object is extrapolated to the distance of the further of the pair, and assuming 1 = 800 pc. For 29 of our sightlines with z greater than or equal to 1 kpc and a H I detection from the Leiden-Dwingeloo survey (beamsize of 0.5degrees), we find log(N(Ca II K)IN(H I)) ranging from -7.4 to - 8.4. Values of the Ca II K abundance relative to neutral hydrogen (log[N(Ca II K) cm(-2)] - log[N(H I) cm(-2)]) are found to be more than similar to0.5 dex higher in stars with distances exceeding approximate to100 pc, when compared with the (log[N(Ca II K) cm(-2)] -log[N(H-tot) cm(-2)]) values found in nearby sightlines such as those in Wakker & Mathis (2000). Finally, stellar Ca II K equivalent widths of the sample are determined for 26 objects.

Emission lines of [Cl II] in the optical spectra of gaseous nebulae

Recent R-matrix calculations of electron impact excitation rates among the 3s(2)3p(4) levels of Cl II are used to derive the nebular emission-line intensity ratios R-1=I(6161.8 Angstrom)/I(8578.7 Angstrom) and R-2=I(6161.8 Angstrom)/I(9123.6 Angstrom) as a function of electron temperature (T-e) and density (N-e). The ratios are found to be very sensitive to changes in T-e but not N-e for densities lower than 10(5) cm(-3). Hence, they should, in principle, provide excellent optical T-e diagnostics for planetary nebulae. The observed values of R-1 and R-2 for the planetary nebulae NGC 6741 and IC 5117, measured from spectra obtained with the Hamilton echelle spectrograph on the 3 m Shane Telescope, imply temperatures in excellent agreement with those derived from other diagnostic lines formed in the same region of the nebula as [Cl II]. This provides some observational support for the accuracy of the [Cl II] line ratio calculations and hence the atomic data on which they are based. The [Cl II] 8578.7 and 9123.6 Angstrom lines are identified for the first time (to our knowledge) in a high-resolution spectrum of the symbiotic star RR Telescopii, obtained with the University College London Echelle Spectrograph on the 3.9 m Anglo- Australian Telescope. However, the 6161.8 Angstrom feature is unfortunately too weak to be identified in the RR Telescopii observations, consistent with its predicted line strength.