Transport properties of carbon dioxide and methane from molecular dynamics simulations.

Transport properties of carbon dioxide and methane are predicted for temperatures between (273.15 and 573.15) K and pressures up to 800 MPa by molecular dynamics simulations. Viscosities and thermal conductivities were obtained through the Green-Kubo formalism, whereas the Einstein relation was used to provide self-diffusion coefficient estimates. The differences in property predictions due to the force field nature and parametrization were investigated by the comparison of seven different CO2 models (two single-site models, three rigid three-site models, and two fully flexible three-site models) and three different CH4 models (two single-site models and one fully flexible five-site model). The simulation results show good agreement with experimental data, except for thermal conductivities at low densities. The molecular structure and force field parameters play an important role in the accuracy of the simulations, which is within the experimental deviations reported for viscosities and self-diffusion coefficients considering the most accurate CO2 and CH4 models studied. On the other hand, the molecular flexibility does not seem to improve accuracy, since the explicit account of vibrational and bending degrees of freedom in the CO2 flexible models leads to slightly less accurate results. Nonetheless, the use of a correctional term to account for vibrational modes in rigid models generally improves estimations of thermal conductivity values. At extreme densities, the caging effect observed with single-site representations of the molecules restrains mobility and leads to an unphysical overestimation of viscosities and, conversely, to the underestimation of self-diffusion coefficients. This result may help to better understand the limits of applicability of such force fields concerning structural and transport properties of dense systems.

Evaluation of three methods for hemoglobin measurement in a blood donor setting.

CONTEXT: The hemoglobin (Hb) level is the most-used parameter for screening blood donors for the presence of anemia, one of the most-used methods for measuring Hb levels is based on photometric detection of cyanmetahemoglobin, as an alternative to this technology, HemoCue has developed a photometric method based on the determination of azide metahemoglobin. OBJECTIVE: To evaluate the performance of three methods for hemoglobin (Hb) determination in a blood bank setting. DESIGN: Prospective study utilizing blood samples to compare methods for Hb determination. SETTING: Hemotherapy Service of the Hospital Israelita Albert Einstein, a private institution in the tertiary health care system. SAMPLE: Serial blood samples were collected from 259 individuals during the period from March to June 1996. MAIN MEASUREMENTS: Test performances and their comparisons were assessed by the analysis of coefficients of variation (CV), linear regression and mean differences. RESULTS: The CV for the three methods were: Coulter 0.68%, Cobas 0.82% and HemoCue 0.69%. There was no difference between the mean Hb determination for the three methods (p>0.05). The Coulter and Cobas methods showed the best agreement and the HemoCue method gave a lower Hb determination when compared to both the Coulter and Cobas methods. However, pairs of methods involving the HemoCue seem to have narrower limits of agreement (+/- 0.78 and +/- 1.02) than the Coulter and Cobas combination (+/- 1.13). CONCLUSION: The three methods provide good agreement for hemoglobin determination.

Cerebral venous sinus thrombosis in a neonate due to factor V Leiden deficiency.

UNLABELLED: A case is described of cerebral venous sinus thrombosis due to factor V Leiden deficiency that occurred in the neonatal period, presenting with seizures. Diagnosis was based on ultrasonography, Doppler ultrasound (US) and magnetic resonance imaging (MRI). The aetiology was only recognized after blood-clotting tests, antithrombin III, C and S protein levels and factor V Leiden were studied. This situation was treated with intravenous heparin controlled by activated partial thromboplastin time (APTT). MRI angiography and Doppler US were important in the follow-up. It is important to assess periodically the neurological development of the baby and to prevent situations such as dehydration or severe infection, which can precipitate further thrombotic events. Molecular genetics allowed the identification of this trait in other family members. CONCLUSION: In every newborn with a thrombotic episode, coagulation studies must be performed, including testing for activated protein C (APC) resistance. Doppler US flow measurement and the MRI studies provide the best tools for diagnosis and follow-up. Heparin should be given to double the initial individual APTT. It is important to prevent any risk situation such as dehydration or severe infection, which could lead to a recurrence of a thrombotic episode. Regular assessment of the child's neurodevelopment is an important aspect of further care.