Time reversibility of the discrete element method

An algorithm is presented for discrete element method simulations of energy-conserving systems of frictionless, spherical particles in a reversed-time frame. This algorithm is verified, within the limits of round-off error, through implementation in the LAMMPS code. Mechanisms for energy dissipation such as interparticle friction, damping, rotational resistance, particle crushing, or bond breakage cannot be incorporated into this algorithm without causing time irreversibility. This theoretical development is applied to critical-state soil mechanics as an exemplar. It is shown that the convergence of soil samples, which differ only in terms of their initial void ratio, to the same critical state requires the presence of shear forces and frictional dissipation within the soil system.     

Performance evaluation of canine-associated Bacteroidales assays in a multi-laboratory comparison study

The contribution of fecal pollution from dogs in urbanized areas can be significant and is an often underestimated problem. Microbial source tracking methods (MST) utilizing quantitative PCR of dog-associated gene sequences encoding 16S rRNA of Bacteroidales are a useful tool to estimate these contributions. However, data about the performance of available assays are scarce. The results of a multi-laboratory study testing two assays for the determination of dog-associated Bacteroidales (DogBact and BacCan-UCD) on 64 single and mixed fecal source samples created from pooled fecal samples collected in California are presented here. Standardization of qPCR data treatment lowered inter-laboratory variability of sensitivity and specificity results. Both assays exhibited 100% sensitivity. Normalization methods are presented that eliminated random and confirmed non-target responses. The combination of standardized qPCR data treatment, use of normalization via a non-target specific Bacteroidales assay (GenBac3), and application of threshold criteria improved the calculated specificity significantly for both assays. Such measures would reasonably improve MST data interpretation not only for canine-associated assays, but for all qPCR assays used in identifying and monitoring fecal pollution in the environment.     

Relative dissociation energies of protonated peptides by electrospray ionization/surface-induced dissociation

Relative dissociation energies (RDEs) are obtained for the major fragment ions produced by electrospray ionization/surface-induced dissociation of singly protonated triglycine, tetraglycine, leucine enkephalin, and leucine enkephalin arginine. A previously described data analysis method (Lim, H.; et al. J. Phys. Chem. B 1998, 102, 4753) is employed to analyze the energy-resolved mass spectra by subtracting out the distribution of energy transferred to the surface, integrating over the distribution of the incident ion energy, and taking into account the precursor ion initial internal energy and kinetic energy distributions. These variables are optimized by anchoring the RDE for the lowest energy fragment of a given precursor ion to its literature values and then using these optimized parameters to obtain the other RDEs. The RDEs of the four major fragments of triglycine vary from 2.4 eV for the b(2) fragment ion to 6.0 eV for the a(2) ion. The RDEs of the four major fragments of tetraglycine vary from 3.2 eV for the y(2) ion to 5.7 eV for the a(2) ion. The leucine enkephalin RDEs range from 1.1 eV for the b(4) ion to 2.1 eV for the b(2) ion. The leucine enkephalin arginine RDEs all lay between 2.5 and 3.5 eV. The overall trend of fragmentation order for all peptides is (y(n), b(n)) < a(n) and is consistent with the results from other experiments. The peptide RDEs presented here are only as accurate as the literature values to which they are anchored. Determination of absolute dissociation energies from SID data will require further refinement of the data analysis method.     

Use of hypertonic (3%) saline/acetate infusion in the treatment of cerebral edema: Effect on intracranial pressure and lateral displacement of the brain

OBJECTIVE: To determine the effect of continuous hypertonic (3%) saline/acetate infusion on intracranial pressure (ICP) and lateral displacement of the brain in patients with cerebral edema. DESIGN: Retrospective chart review. SETTINGS: Neurocritical care unit of a university hospital. PATIENTS: Twenty-seven consecutive patients with cerebral edema (30 episodes), including patients with head trauma (n = 8), postoperative edema (n = 5), nontraumatic intracranial hemorrhage (n = 8), and cerebral infarction (n = 6). INTERVENTION: Intravenous infusion of 3% saline/acetate to increase serum sodium concentrations to 145 to 155 mmol/L. MEASUREMENTS AND MAIN RESULTS: A reduction in mean ICP within the first 12 hrs correlating with an increase in the serum sodium concentration was observed in patients with head trauma (r2 = .91, p = .03), and postoperative edema (r2 = .82, p = .06), but not in patients with nontraumatic intracranial hemorrhage or cerebral infarction. In patients with head trauma, the beneficial effect of hypertonic saline on ICP was short-lasting, and after 72 hrs of infusion, four patients required intravenous pentobarbital due to poor ICP control. Among the 21 patients who had a repeat computed tomographic scan within 72 hrs of initiating hypertonic saline, lateral displacement of the brain was reduced in patients with head trauma (2.8 +/- 1.4 to 1.1 +/- 0.9 [SEM]) and in patients with postoperative edema (3.1 +/- 1.6 to 1.1 +/- 0.7). This effect was not observed in patients with nontraumatic intracranial bleeding or cerebral infarction. The treatment was terminated in three patients due to the development of pulmonary edema, and was terminated in another three patients due to development of diabetes insipidus. CONCLUSIONS: Hypertonic saline administration as a 3% infusion appears to be a promising therapy for cerebral edema in patients with head trauma or postoperative edema. Further studies are required to determine the optimal duration of benefit and the specific patient population that is most likely to benefit from this treatment.     

Prediction of the viscosity and thermal conductivity coefficients of mixtures

A corresponding states procedure to predict the viscosity and thermal conductivity coefficients of a pure fluid or mixture is discussed. We show the transport properties of a fluid or mixture can be calculated to within experimental error given only corresponding values for a reference fluid and equation of state data. With methane, as the reference fluid, we consider nitrogen, ethane, propane, butane, carbon dioxide, and mixtures of these fluids. LNG is also included. It is shown that the conventional corresponding states approach is not sufficient to predict correctly the transport properties. The effect of internal degrees of freedom on the thermal conductivity coefficient and the enhancement in the critical region for this coefficient is discussed briefly.     

Behavior of a nonconformal mixture via computer simulation

A binary 50% mixture of soft spheres is studied via nonequilibrium molecular dynamics, and the equilibrium and nonequilibrium radial distribution functions for a nonconformal mixture with a mass ratio of 10 and a size ratio of about 2 are examined. This model system is related to the real methane/decane mixture, and it is shown that apparently anomalous properties of this mixture, especially the viscosity, could perhaps be understood in terms of the local or ambient mole fraction. In addition, the postulates of the Van der Waals one fluid conformal solution theory are discussed, and a mixing rule for the mass is derived.     

The synthesis,swelling behaviour and rheological properties of chemically crosslinked thermosensitive copolymers based on <Emphasis Type="Italic">N</Emphasis>-isopropylacrylamide

In this contribution thermosensitive polymer matrices based on N-isopropylacrylamide have been developed. The hydrogels were prepared by photopolymerisation of N-isopropylacrylamide and 1-vinyl-2-pyrrolidinone in appropriate amounts of distilled water. The monomers were cured using a UV-light sensitive initiator called 1-hydroxycyclohexylphenylketone. These copolymers were crosslinked using ethylene glycol dimethacrylate and poly(ethylene glycol) dimethacrylate with molecular weights 600 and 1,000, at 0.1 wt% of the total monomer content. The chemical structure of the xerogels was characterised by means of Fourier transform infrared spectroscopy (FTIR) and the transition temperature of the hydrogels was determined using modulated differential scanning calorimetry (MDSC). By altering the feed ratio, hydrogels were synthesised to have lower critical solution temperatures (LCST) around 37 °C. This ability to shift the phase transition temperature of the gels provides excellent flexibility in tailoring transitions for specific uses. The samples synthesised with PEG1000DMA crosslinking agents absorbed over 18 times their weight in water, while maintaining good gel integrity thus falling marginally short of being characterised as superabsorbent. Each of the samples showed similar deswelling behaviour at 37 °C. Rheological studies showed that increasing the molecular weight of the crosslinking agent caused an increase in hydrogel strength.     

Role of the endothelium in placental dysfunction after fetal cardiac bypass

BACKGROUND: Fetal cardiac bypass causes placental dysfunction, characterized by increased placental vascular resistance, decreased placental blood flow, hypoxia, and acidosis. Vasoactive factors produced by the vascular endothelium, such as nitric oxide and endothelin 1, are important regulators of placental vascular tone and may contribute to this placental dysfunction. METHODS: To investigate the role of the vascular endothelium in placental dysfunction related to fetal cardiac bypass, we studied 3 groups of fetal sheep. In the first group (n = 7) we determined placental hemodynamic responses before and after bypass to an endothelium-dependent vasodilator (acetylcholine), an endothelium-independent vasodilator (nitroprusside), and endothelin 1. In the second group (n = 8) a nonspecific endothelin receptor blocker (PD 145065) was administered and placental hemodynamic values were measured before and after bypass. In the third group (n = 5) endothelin 1 levels were measured before and after bypass. RESULTS: Before fetal cardiac bypass exogenous endothelin 1 decreased placental blood flow by 9% and increased placental resistance by 9%. After bypass endothelin 1 decreased placental flow by 47% and increased resistance by 106%. There was also a significant attenuation of the placental vascular relaxation response to acetylcholine after bypass, whereas the response to nitroprusside was not significantly altered. In fetuses that received the PD 145065, placental vascular resistance increased significantly less than in control fetuses (28% versus 62%). Similarly, placental blood flow decreased significantly more (from 6. 3 +/- 3.1 to 28.3 +/- 10.4 pg/mL; P =.01) in control fetuses than in fetuses receiving PD 145065 (33% versus 20%). Umbilical venous endothelin 1 levels increased significantly in fetuses exposed to fetal bypass but did not change in control fetuses. CONCLUSIONS: The basal endothelial regulatory mechanisms of placental vascular tone were deranged after fetal cardiac bypass. Endothelin receptor blockade, which substantially reduced postbypass placental dysfunction, and other interventions aimed at preserving endothelial function may be effective means of optimizing fetal outcome after cardiac bypass.