Poiseuille flow to measure the viscosity of particle model fluids

The most important property of a fluid is its viscosity, it determines the flow properties. If one simulates a fluid using a particle model, calculating the viscosity accurately is difficult because it is a collective property. In this article we describe a new method that has a better signal to noise ratio than existing methods. It is based on using periodic boundary conditions to simulate counter-flowing Poiseuille flows without the use of explicit boundaries. The viscosity is then related to the mean flow velocity of the two flows. We apply the method to two quite different systems. First, a simple generic fluid model, dissipative particle dynamics, for which accurate values of the viscosity are needed to characterize the model fluid. Second, the more realistic Lennard-Jones fluid. In both cases the values we calculated are consistent with previous work but, for a given simulation time, they are more accurate than those obtained with other methods.     

Modeling a tethered polymer in Poiseuille flow

We investigate the behavior of a tethered polymer in Poiseuille flow using a multiscale algorithm. The polymer, treated using molecular dynamics, is coupled to a solvent modeled by the stochastic rotation algorithm, a particle-based Navier-Stokes integrator. The expected series of morphological transitions of the polymer: sphere to distorted sphere to trumpet to stem and flower to rod are recovered, and we discuss how the polymer extension depends on the flow velocity. Backflow effects cause an effective increase in viscosity, which appears to be primarily due to the fluctuations of the free end of the polymer.     

Determining the bulk viscosity of rigid water models

We use equilibrium molecular dynamics methods to compute the shear and bulk viscosities of the pairwise additive and rigid SPC/E, TIP4P, and TIP4P/2005 water models. For the latter model it was found in a recent study (J. Chem. Phys. 2009, 131, 246101) an excellent agreement with experiment in the prediction of the shear viscosity over a range of different thermodynamic conditions. Here, we examine, for a wide range of temperatures, whether this remarkable accuracy of the TIP4P/2005 model remains in the prediction of the bulk viscosity. Moreover, we examine whether equilibrium molecular dynamics methods provide reasonable accuracy in the calculation of the bulk viscosity, as it was previously found for the shear viscosity (J. Chem. Phys. 2010, 132, 096101). We concluded that, by performing the appropriate data analysis, accurate estimates of the bulk viscosity can be obtained, while, compared to the other simple rigid/pairwise additive water models, the predictions of the TIP4P/2005 model for the bulk viscosity are significantly closer to the experiment.     

On the possibility of using two models of the viscosity superanomaly effect for analyzing the flow curves of structured disperse systems

Two known models of the viscosity superanomaly effect are analyzed: the microrheological model developed by Uriev and the kinetic model proposed by Stolin and coworkers. The possibility of using these models for analyzing the flow curves of real structured disperse systems with a yield point is evaluated. As is shown, within these approaches one can distinguish the conditions under which three types of flow in structured disperse systems are observed.     

Simulations of liquid crystals in Poiseuille flow

Lattice Boltzmann simulations are used to explore the behavior of liquid crystals subject to Poiseuille flow. In the nematic regime at low shear rates we find two possible steady-state configurations of the director field. The selected state depends on both the shear rate and the history of the sample. For both director configurations there is clear evidence of shear thinning, a decrease in the viscosity with increasing shear rate. Moreover, at very high shear rates or when the order parameter is large, the system transforms to a ‘log-rolling state’ with boundary layers that may exhibit oscillatory behavior.     

Weak transverse magnetic field effect on the viscosity of water at several temperatures

Experiments performed at 10, 20, 25, 30, 35, 40 and 50°C show that a transversally applied magnetic field H (H ranges from 0 to 12 kG) weakly increases the viscosity of distilled water. The largest value of this increase occurs at the applied magnetic field strength of 12 kg at the vicinity of a temperature of 25°C.     

Optimisation and comparison of several microextraction/methylation methods for determining haloacetic acids in water using gas chromatography

This article presents the different modes and configurations of liquid-phase microextraction (LPME) through comparison with headspace solid-phase microextraction (HS-SPME) for the simultaneous extraction/methylation of the nine haloacetic acids (HAAs) found in water. This is the first analytical case reported of solvent bar extraction–preconcentration–derivatisation assisted by an ion-pairing transfer for HAAs. In this method, 5 μL of the organic extractant, decane, was confined within a hollow-fibre membrane that was placed in a stirred aqueous sample containing the derivatising reagents (dimethylsulphate with a tetrabutylammonium salt). With heating at 45 °C in the HS-SPME method, some organic solvents (extractant, excess of derivatising reagent) are also volatilised and compete with the esters on the fibre (the fibre is damaged and it can be reused only 50−60 times). In addition, the HS-SPME method provides inadequate sensitivity (limits of detections between 0.3 and 5 μg/L) to quantify HAAs at the level usually found in drinking waters. Alternative headspace LPME methods for HAAs require heating (45 °C, 25 min) to derivatise and volatilise the esters but, by using solvent bar microextraction (SBME), the extraction/methylation takes place at room temperature without degradation of HAAs to trihalomethanes. Adequate precision (relative standard deviation of approximately 8%), linearity (0.1–500 μg/L) and sensitivity (10 times higher than the HS-SPME alternative) indicate that the SBME method can be a candidate for routine determination of HAAs in tap water. Finally, the SBME method was applied for the analysis of HAAs in tap and swimming pool water and the results were compared with those of a previous validated headspace gas chromatography–mass spectrometry method.      

Determination of carboxylic acids in water by gas chromatography using several detectors after flow preconcentration

A novel analytical method is reported that combines continuous solid-phase extraction and gas chromatography for the determination of 22 carboxylic acids in water. The highly polar and hydrophilic analytes were preferentially sorbed on a mixture of LiChrolut EN-Supelclean ENVI-18 (1:1) sorbent column and eluted with methanol; this extraction process did not require derivatisation. The extract was analysed by gas chromatography coupled to a flame ionisation detector as well as a mass spectrometer with electron impact (EI) or positive chemical ionisation modes. The highest sensitivity was achieved when using MS-EI, with good linearity in calibration curves and low detection limits (2-40ngL(-1)) for 50mL of sample. The entire procedure from raw aqueous sample to a ready-to-inject methanol solution of the acids requires less than 15min. Another benefit of this method is the good accuracy (recoveries between 93 and 102%) and precision (relative standard deviation, 3.4-6.2%), which allows the determination of carboxylic acids in environmental water and in real chlorinated and ozonated drinking water.     

Numerical evaluation of a method for determining extensional viscosity of fluids using contraction flow analysis

We report an evaluation of the use of Binding's method (Ref 11) for determining extensional viscosity values from capillary die rheometry entrance pressure drop data. A constitutive relation defining the fluid's rheological behaviour is first postulated, from which the pressure drop in a contraction region is calculated by numerical simulation for a range of flow rates. Extensional viscosity estimates are then made from the simulated pressure drop data using Binding's method, and these estimates are compared with the exact extensional viscosity determined from the constitutive relation. A highly accurate augmented spectral method is used to perform the numerical simulation. The Binding estimates obtained are good for certain types of fluid, but poor for others. A simple empirical correction of the Binding method, however, is found to give good agreement in all the cases studied.     

Density,viscosity and thermodynamic activation for viscous flow of water+sulfolane

Densities and viscosities for the system, water (W)?+?sulfolane (SFL), have been determined for the entire range of composition at temperatures ranging from 303.15 to 323.15?K. Density, excess molar volume, viscosity, excess viscosity and thermodynamic activation parameters for viscous flow have been calculated and plotted against the mole fraction of SFL. The measured properties and some of the derived properties have been fitted to appropriate polynomial equations. These have been explained in terms of such factors, as, dipole–dipole interaction, partial accommodation of water molecules into the structural network of SFL and H-bonding between SFL and H₂O.     

A comparison of the several methods for determination of specific IgE antibodies

The accuracy of measurement using kits in the clinical laboratories is important for the patient diagnosis and treatment. In the present paper, the AL-18, AlaSTAT, CAP, FAST and RAST methods were investigated and were compared among kits the results obtained with serum sample, for determination of specific IgE antibodies. Significant differences among kits were observed from the results of those methods. One of the reasons, why the data discrepancy exists, is that each kit uses a different reference and a different inclusion method of allergen. For the evaluation of data discrepancy among those kits, it might be important that the clinical history of symptoms and in vivo tests against the different allergens compared with results of in vivo tests.     

Calculation of proton stopping power in the region of its maximum value for several organic materials and water

The stopping powers (SP) for 10 solid organic materials and water have been calculated in the range of proton energies 50–500 keV. Most of the presented results are new and are in good agreement with existing experimental data. The calculated data might be useful for applications in radiobiology and space research.     

Flow-through determination of sulphate in water using different methods: A comparison

Summary Sulphate was determined in various kinds of environmental samples using a continuous-flow system, a flow-injection system or a flow-through titrimeter. The reagents in the three cases consisted basically of DMSA(III), KNO₃ and Ba(ClO₄)₂. The results of the three methods were evaluated statistically. A comparison of the three methods is given. The advantage of the DSMA(III)-methods is shown in a comparison with the commonly used thorin method.

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Sulfatbestimmung in Wasser mit verschiedenen Methoden in einem Durchflußsystem; ein Vergleich

Zusammenfassung Die Bestimmung von Sulfat in unterschiedlichen Umweltwasserproben wurde mit drei verschiedenen Systemen vorgenommen: mit continuous-flow und flow-injection Durchflußsystemen und mit einem Durchflußtitrimeter. Die Reagentien bei den drei Bestimmungen waren DMSA(III), KNO₃ und Ba(ClO₄)₂. Die Ergebnisse wurden statistisch ausgewertet und die Methoden miteinander verglichen. Die DMSA(III)-Verfahren sind der weit verbreiteten Thorin-Methode vorzuziehen.

     

A comparison of rigid and flexible water models in collisions of monomers and small clusters

In this study we have investigated the dynamics of small water clusters using microcanonical molecular dynamics simulations. The clusters are formed by colliding vapor monomers with target clusters of two and five molecules. The monomers are sampled from a thermal ensemble at T=300 K and target clusters with several total energies are considered. We compare rigid extended simple point charge water with flexible counterparts having intramolecular harmonic bonds with force constants 10(3) and 10(5) kcal(mol A2). We show that the lifetimes of the clusters formed via collision process are similar for the rigid model and the flexible model with the bigger force constant, if the translational temperatures of the target cluster molecules are equal. The model with the smaller force constant results in much longer lifetimes due to the stabilizing effect caused by the kinetic energy transfer into internal vibration of the molecules. This process may take several hundreds of picoseconds, giving rise to time-dependent decay rates of constant-energy clusters. A study of binary collisions of water molecules shows that the introduction of flexibility to the molecules increases the possibility of dimer formation and thus offers an alternative route for dimer production in vapors. Our results imply that allowing for internal degrees of freedom is likely to enhance gas-liquid nucleation rates in water simulations.     

Density and viscosity of pyridinium-based ionic liquids and their binary mixtures with water at several temperatures

Densities and viscosities of two pyridinium-based ionic liquids, 1-butylpyridinium tetrafluoroborate [BuPy][BF₄] and 1-octylpyridinium tetrafluoroborate [OcPy][BF₄], and their binaries with water at atmospheric pressure and temperatures from (283.15 to 348.15) K were determined. The densities and viscosities of pure ionic liquids were correlated successfully by empirical equations. The Vogel–Fulcher–Tammann equations can fit the experimental viscosities for pure and binary of both IL systems. Excess molar volume and viscosity deviation were calculated for the binaries. The excess molar volumes have positive deviation from ideal solution while the viscosity deviations have negative values.