Structure Of Fluid Research Articles

Structure and Interfacial Tension of a Hard-Rod Fluid in Planar Confinement.

The structural properties and interfacial tension of a fluid of rodlike hard-spherocylinder particles in contact with hard structureless flat walls are studied by means of Monte Carlo simulation. The calculated surface tension between the rod fluid and the substrate is characterized by a nonmonotonic trend as a function of the bulk concentration (density) over the range of isotropic bulk concentrations. As suggested by earlier theoretical studies, a surface-ordering scenario is confirmed by our simulations: the local orientational order close to the wall changes from uniaxial to biaxial nematic when the bulk concentration reaches about 85% of the value at the onset of the isotropic-nematic phase transition. The surface ordering coincides with a wetting transition whereby the hard wall is wetted by a nematic film. Accurate values of the fluid-solid surface tension, the adsorption, and the average particle-wall contact distance are reported (over a broad range of densities into the dense nematic region for the first time), which can serve as a useful benchmark for future theoretical and experimental studies on confined rod fluids. The simulation data are supplemented with predictions from second-virial density functional theory, which are in good qualitative agreement with the simulation results.

Antibiotic pretreatment minimizes dietary effects on reconstructure of rumen fluid and mucosal microbiota in goats.

We used 16S rRNA gene sequencing to examine the posteffects of antibiotic treatment on the structure and metabolism of rumen microbiota. Twelve goats were randomly assigned into two groups, with one group receiving intramuscular streptomycin injection at 40 mg/kg bodyweight daily for 10 days. At 4 weeks after treatment with antibiotic, three goats were randomly selected from each group and switched to a 35% concentrate diet. The remaining six goats continued with the 10% concentrate diet. At 4 weeks after dietary shift, ruminal fluid and epithelium were collected to analyze the microbiota composition and short‐chain fatty acid (SCFA) concentrations of the rumen. We found that antibiotic administration led to increases in the diversity and richness of recovered mucosal microbiota and to decreases in those of recovered fluid microbiota. When dietary modulation was performed after antibiotic intake, both communities showed little difference in structure from premodulated states. Additionally, antibiotic pretreatment reduced the basal lines of individual SCFAs but did not affect the increased percentages of SCFAs. Overall, our results indicate that antibiotic administration affects the structure of both rumen fluid and mucosal microbiota and reduces the functional redundancy of rumen microbiota.

Acoustic Investigation of the Structure of Magneto-Rheological Fluid

The acoustic spectroscopy is used to study properties and changes in structural arrangement in silicone oil based magneto-rheological fluids with carbonyl iron particles upon the effect of an external magnetic field. Attenuation spectra at three temperatures for various concentrations of magnetic particles are presented. The attenuation of acoustic waves was measured for a jump change of the magnetic field to 200 mT as a function of the temperature. The relaxation effects for the acoustic attenuation after switching off the magnetic field and its decrease to the similar value as for clean silicone oil were observed. The change of acoustic attenuation in magneto-rheological fluid versus angle between the wave vector of acoustic waves and direction of the applied magnetic field was measured, too. For the anisotropy measurement are characteristic two local maxima from which results chain orientation in direction of the magnetic field.

The control of ultrasonic transmission by the metamaterials structure of electrorheological fluid and metal foam

A metamaterial structure formed by foamed metal and starch and oil-based electrorheological (ER) fluid is designed in this paper. Experiments show that the metamaterial structure exhibits a regulation effect on the amplitude and phase of the transmitted waves of 35–80 kHz ultra-wideband ultrasonic waves in water. With the increase of the electric field, the transmission amplitude and phase of the ultrasonic wave increases, whereas the control ability of the same gradient electric field decreases. The amplitude of the transmission controlled by the metamaterial structure and electric field increases at first, and then decreases with the increase in volume fraction of the ER fluid. Thus, it is thought that the interaction between the microstructure produced by the rheological properties of the ER fluid and the porous foam metal affects the propagation of the acoustic wave.

Perturbation Theory versus Thermodynamic Integration. Beyond a Mean-Field Treatment of Pair Correlations in a Nematic Model Liquid Crystal.

The phase behavior and structure of a simple square-well bulk fluid with anisotropic interactions is described in detail. The orientation dependence of the intermolecular interactions allows for the formation of a nematic liquid-crystalline phase in addition to the more conventional isotropic gas and liquid phases. A version of classical density functional theory (DFT) is employed to determine the properties of the model, and comparisons are made with the corresponding data from Monte Carlo (MC) computer simulations in both the grand canonical and canonical ensembles, providing a benchmark to assess the adequacy of the DFT results. A novel element of the DFT approach is the assumption that the structure of the fluid is dominated by intermolecular interactions in the isotropic fluid. A so-called augmented modified mean-field (AMMF) approximation is employed accounting for the influence of anisotropic interactions. The AMMF approximation becomes exact in the limit of vanishing density. We discuss advantages and disadvantages of the AMMF approximation with respect to an accurate description of isotropic and nematic branches of the phase diagram, the degree of orientational order, and orientation-dependent pair correlations. The performance of the AMMF approximations is found to be good in comparison with the MC data; the AMMF approximation has clear advantages with respect to an accurate and more detailed description of the fluid structure. Possible strategies to improve the DFT are discussed.

Coarse, fine and ultrafine particles arising during welding - Analysis of occupational exposure

Analysis of occupational exposure to welding fumes is based on determination of inhalable and respirable fractions of dust and its chemical components. Such measurement does not reflect the actual exposure because it does not include significant parameters related to particle sizes, especially the ultrafine. The study was aimed at investigating exposure to welding fumes containing metals and fine and ultrafine particles. The studies were carried out at two metal industry plants during stainless steel and mild steel welding. Stationary samples of welding fumes were collected for evaluation of morphology and structure of fluids, using scanning electron microscope (SEM) and energy dispersive spectrometry (EDS). Individual samples were collected from welders inhalable breathing zones to determine the concentration of iron (Fe), manganese (Mn), nickel (Ni), chromium (Cr+6 and Cr+3) and their compounds in inhalable and respirable fractions, using flame absorption atomic spectrometry (FAAS) and inductively coupled plasma mass spectrometry (ICP-MS) techniques. The results indicate that stainless steel welders were capable of producing fumes containing carcinogenic and neurotoxic metals with concentrations exceeding Limit Values (LV).

A hard sphere fluid with quantum correction in nanospherical pores: A DFT study

In this paper, the density functional theory is employed, drawing upon the effective diameter method, to investigate the effects of quantum correction on the structure and such thermodynamic properties of quantum-mechanical hard sphere fluids confined in nano-scale spherical cavities as excess adsorption, interfacial tension, solvation force, and local normal pressure. Results indicate that quantum correction performed on the modified fundamental measure theory yields accurate results for hard sphere fluids. It is also found that the repulsion between quantum-mechanical hard sphere molecules before they come into contact play an important role in determining the structure and thermodynamic properties of the confined fluid. The periodic oscillation in the density profile becomes more obvious and the order of layers in the pore increases as a result of increased quantum effect, λ⁎. Increasing the values of λ⁎ is found to lead not only to increased excess adsorption of the fluid confined in pores but also to drastic changes in the structure of the fluid molecules, thereby increasing the interfacial tension. Another finding of the present study involves the failure of the quantum correction to change either the sign or the qualitative behavior of interfacial tension and excess adsorption with curvature. In the quantum mechanical fluid, pressure arises from collisions without direct contact, that is, from inter-particle repulsions. It is observed that the quantum-mechanical repulsions become great, the periodic oscillation in the pressure profile becomes more obvious, and pressure grows larger at extremely low temperatures and high densities. Investigation of the quantum mechanical molecules escaping repulsion revealed their greater tendency for accumulation at the pore wall; hence, the higher normal pressure and wall pressure at the pore wall.

Structure and oil responsiveness of viscoelastic fluids based on mixed anionic/cationic wormlike surfactant micelles

In this work, a combination of small-angle neutron scattering, dynamic light scattering and rheometry was applied in order to investigate the structure and oil responsiveness of anionic/cationic wormlike surfactant micelles formed in a mixture of potassium oleate and n-octyltrimethylammonium bromide (C8TAB). A new facile method of calculating the structure factor of charged interacting wormlike micelles was proposed. It was shown that the mean distance between the micelles decreases upon the increase of the amount of cationic co-surfactant and lowering of the net micellar charge. It was demonstrated that highly viscous fluids containing mixed anionic/cationic wormlike micelles are highly responsive to oil due to its solubilization inside the micellar cores, which leads to the disruption of micelles and formation of microemulsion droplets. Experimental data suggest that solubilization of oil proceeds differently in the case of mixed anionic/cationic micelles in the absence of salt, and anionic micelles of the same surfactant in the presence of KCl.

The effects of wall roughness on the methane flow in nano-channels using non-equilibrium multiscale molecular dynamics simulation

This paper presents a non-equilibrium multiscale molecular dynamics simulation method to investigate the effects of periodic wall surface roughness on the structure and mass transfer of methane fluid through the silicon nano-channels. In order to accurately capture the trajectories and microstructure of methane nano-fluidics, the present modification of OPLS fully atomic model is employed. Meanwhile, we introduce the corresponding coarse-grained model to solve the problem of wall–fluid interaction for methane Poiseuille flow within silicon atomic walls using the classical Lorentz–Berthelot mixing rules. The geometries of the upper wall roughness are modeled by rectangular waves with different amplitudes and wavelengths. The three-dimensional number densities of C (H) atom and kinetic energy distribution plots give a clear observation of the impacts of surface roughness on the localization micro-information of methane fluid. Moreover, the slip length of fluid over rough surface decreases with the increase in amplitude. The diffusion coefficients appear anisotropic, and the radial distribution functions decrease with the increase in the amplitude. These properties should be taken into account in the design of energy-saving emission reduction nano-fluidic devices. All numerical results also indicate that the presented method not only can well solve the issue of wall–fluid interactions, but also could accurately predict the micro-information and dynamic properties of methane Poiseuille flow.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Direct links between dynamical, thermodynamic, and structural properties of liquids: Modeling results.

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular-dynamics simulations of noble, molecular, and metallic liquids, and we provide direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin. The range includes both subcritical liquids and supercritical fluids. We discuss the structural crossover and interrelationships between the structure, dynamics, and thermodynamics of liquids and supercritical fluids.

Plant-expressed Hepatitis B core antigen virus-like particles: Characterization and investigation of their stability in simulated and pig gastro-intestinal fluids

Virus-like particles (VLPs) are potential oral vaccine candidates, as their highly compact structure may allow them to withstand the harsh conditions of the gastro-intestinal (GI) environment. Hepatitis B core antigen (HBcAg) is an immunogenic protein that assembles into 30 or 34nm diameter VLPs. Here, the stabilities of both the HBcAg polypeptide itself and the three-dimensional structure of the VLPs upon exposure to in vitro and ex vivo simulated gastric and intestinal fluids were investigated. Plant-expressed HBcAg VLPs were efficiently purified by sucrose density gradient and characterized. The purified VLPs did not show major chemical or physical instability upon exposure to the low pH conditions typically found in the stomach; however, they completely agglomerated upon acidification and subsequent pH neutralization. The HBcAg polypeptide was highly digested upon exposure to pepsin in simulated gastric fluids. HBcAg appeared more stable in both simulated and ex vivo intestinal fluids, where despite a partial digestion of the HBcAg polypeptide, the VLPs maintained their most immunogenic epitopes and their particulate conformation. These results suggest that HBcAg VLPs are likely to be unstable in gastric fluids, yet if the gastric instability could be bypassed, they could maintain their particulate structure and immunogenicity in intestinal fluids.

Ritter’s dry-bed dam-break flows: positive and negative wave dynamics

Dam-break flood waves are associated with major environmental disasters provoked by the sudden release of water stored in reservoirs. Ritter found in 1892 an analytical solution to the wave structure of an ideal fluid released during an instantaneous dam failure, propagating over initially dry horizontal terrain. This solution, though ideal, hence frictionless, is widely used to test numerical solutions of the Shallow Water Equations (SWE), and as educational tool in courses of fluid mechanics, given that it is a peculiar case of the Riemann problem. However, the real wave structure observed experimentally differs in a major portion of the wave profile, including the positive and negative fronts. Given the importance of an accurate prediction of the dam break wave, the positive and negative wave portions originating from the breaking of a dam with initially dry land on the tailwater reach are revisited in this work. First, the propagation features of the dry-front are investigated using an analytical boundary-layer type model (Whitham/Dressler/Chanson model) constructed matching an (outer) inviscid dynamic wave to an (inner) viscous diffusive wave. The analytical solution is evaluated using an accurate numerical solution of the SWE produced using the MUSCL-Hancock finite-volume method, which is tested independently obtaining the solution based on the discontinuous Galerkin finite-element method. The propagation features of the negative wave are poorly reproduced by the SWE during the initial stages of dam break flows, and, thus, are then investigated using the Serre–Green–Naghdi equations for weakly-dispersive fully non-linear water waves, which are solved using a finite volume-finite difference scheme.

Extensivity and additivity of the Kolmogorov-Sinai entropy for simple fluids.

According to the van der Waals picture, attractive and repulsive forces play distinct roles in the structure of simple fluids. Here, we examine their roles in dynamics; specifically, in the degree of deterministic chaos using the Kolmogorov-Sinai (KS) entropy rate and the spectra of Lyapunov exponents. With computer simulations of three-dimensional Lennard-Jones and Weeks-Chandler-Andersen fluids, we find repulsive forces dictate these dynamical properties, with attractive forces reducing the KS entropy at a given thermodynamic state. Regardless of interparticle forces, the maximal Lyapunov exponent is intensive for systems ranging from 200 to 2000 particles. Our finite-size scaling analysis also shows that the KS entropy is both extensive (a linear function of system-size) and additive. Both temperature and density control the "dynamical chemical potential," the rate of linear growth of the KS entropy with system size. At fixed system-size, both the KS entropy and the largest exponent exhibit a maximum as a function of density. We attribute the maxima to the competition between two effects: as particles are forced to be in closer proximity, there is an enhancement from the sharp curvature of the repulsive potential and a suppression from the diminishing free volume and particle mobility. The extensivity and additivity of the KS entropy and the intensivity of the largest Lyapunov exponent, however, hold over a range of temperatures and densities across the liquid and liquid-vapor coexistence regimes.

Mesoscopic simulation for the structures of magnetic fluids

The microstructures of magnetic fluids are simulated using a dissipative particle dynamics (DPD)-based method and are fundamentally important for controlling the macroscopic properties of magnetic fluids and understanding the corresponding rheological behaviors in diverse engineering applications. The cubic polynomial spline function often used as smoothing function in smoothed particle hydrodynamics (SPH) is employed as the conservative force potential function, which can provide a stronger conservative force weight function than the conventional weight function by choosing properly the cutoff radius between the dissipative particles. By employing the above method, the desired results are obtained for both stronger and weaker magnetic particle-particle interaction under the condition of varying the mass of the dissipative particles. In addition, the influences of the magnetic particle-particle interaction and of the magnetic particle area fraction on the microstructure of magnetic fluids are also investigated, respectively, and the obtained results agree qualitatively well with those in the literature obtained by other numerical approaches and experiments. The numerical solutions of the mean equilibrium velocities of the magnetic and dissipative particles are also calculated and approximate the corresponding theoretical values very well. Therefore the employed DPD-based method is highly effective in the simulation of the microstructure of magnetic fluids.

Increased oral fluid remineraling function by endogenous and exogenous saturation methods of its mineral complexes

One of the most common problems in modern caries prevention is the development of techniques to increase tooth resistance to the effects of cariogenic factors. Therefore, research is needed to study the chemical composition of tissues like teeth and body fluids surrounding the tooth to prevent demineralization process. The purpose of determining the effectiveness of work- and correlation relationship between endo saturation exogenous methods oral liquid mineral complexes. In 95 patients analyzed the chemical composition and structure of the oral fluid by IR spectroscopy. For the collection of IR spectra used Verteh-70 spectrometer ('Bruker', Germany) and the prefix of frustrated total internal reflection PLATINUM ATR diamond prism. A correlation between the use of endogenous and exogenous methods of caries prevention, in favor of the former, as well as changes in the mineral-organic and phosphate-carbon ratio in the dry residues of oral fluid.

Surface cleaning of artworks: structure and dynamics of nanostructured fluids confined in polymeric hydrogel networks.

Nanosystems and confinement tools for the controlled release of a cleaning agent, e.g., hydrogels and microemulsions, have been used for several years for the treatment of delicate surfaces in art restoration interventions. However, notwithstanding the unprecedented achievements from an application point of view, a fundamental comprehension of their interaction mechanism is still lacking. In this study PVA hydrogels, obtained via freeze-thaw processes, are prepared as scaffolds for water-based nanostructured fluids for application in the cleaning of artworks: rheological, thermal, microscopic and scattering techniques showed that, depending on the number of freeze-thaw cycles, the hydrogels exhibit different physicochemical and viscoelastic properties, making them suitable for application in a broad range of cleaning issues. The gels have been loaded with an oil-in-water microemulsion and the diffusion of the microemulsion droplets inside the polymeric network has been investigated through Fluorescence Correlation Spectroscopy (FCS), demonstrating that the microemulsion is permanently kept inside the matrix and can freely diffuse in the network. In addition, we show that when the gel-microemulsion system is put in contact with a layer of hydrophobic grime, a dynamic interaction between the microemulsion droplets and the underlying layer is established, leading to the solubilization of the hydrophobic molecules inside the droplets in the gel matrix. Thus, for the first time, through FCS, insights into the removal mechanism of hydrophobic grime upon interaction with a cleaning agent embedded in the polymeric matrix are obtained.

A theory of dielectric fluid films between nanostructures

In this paper a theory of dielectric fluid films between nanostructures is developed by using the theory of nonlocal electromagnetic fluids so that the nonlocal hydrodynamic force, the Lifshitz force and solvation forces can be treated systematically within the realm of continuum mechanics. In order for a continuum model to account for these surface forces of molecular origin without ad hoc assumptions, it should be endowed with a theoretical framework in which not only to represent the inner structures of fluids but to inherently possess a rational basis to merge with the Lifshitz theory without losing its rigor and also to accommodate other types of surface forces. The proposed nonlocal continuum model is formulated as such and can be adapted to all separations for which the Lifshitz theory is valid. It is applied, as an example problem, to the case of a plane-sphere configuration in the non-retarded van der Waals limit where solvation forces manifest themselves.

Effect of Base Oil Structure on Elastohydrodynamic Friction

The EHD friction properties of a wide range of base fluids have been measured and compared in mixed sliding–rolling conditions at three temperatures and two pressures. The use of tungsten carbide ball and disc specimens enabled high mean contact pressures of 1.5 and 2.0 GPa to be obtained, comparable to those present in many rolling bearings. The measurements confirm the importance of molecular structure of the base fluid in determining EHD friction. Liquids having linear-shaped molecules with flexible bonds give considerably lower friction than liquids based on molecules with bulky side groups or rings. EHD friction also increases with viscosity for liquids having similar molecular structures. Using pure ester fluids, it is shown that quite small differences in molecular structure can have considerable effects on EHD friction. The importance of temperature rise in reducing EHD friction at slide–roll ratios above about 5% has been shown. By measuring EHD friction at several temperatures and pressures as well as EHD film thickness, approximate corrections to measured EHD friction data have been made to obtain isothermal shear stress and thus EHD friction curves. These show that under the conditions tested most low molecular weight base fluids do not reach a limiting friction coefficient and thus shear stress. However, two high traction base fluids appear to reach limiting values, while three linear polymeric base fluids may also do so. Constants of best fit to a linear/logarithmic isothermal shear stress/strain rate relationship have been provided to enable reconstruction of isothermal EHD friction behaviour for most of the fluids tested.

Flow and structure of fluids in functionalized nanopores

We investigate through non-equilibrium molecular dynamics simulations the structure and flow of fluids in functionalized nanopores. The nanopores are modeled as cylindrical structures with solvophilic and solvophobic sites. Two fluids are modeled. The first is a standard Lennard Jones fluid. The second one is modeled with an isotropic two-length scale potential, which exhibits in bulk water-like anomalies. Our results indicate distinct dependence of the overall mass flux for each species of fluid with the number of solvophilic sites for different nanotubes’ radii. Also, the density and fluid structure are dependent on the nanotube radius and the solvophilic properties of the nanotube. This indicates that the presence of a second length scale in the fluid–fluid interaction will lead to distinct behavior. Also, our results show that chemically functionalized nanotubes with different radii will have distinct nanofluidic features. Our results are explained on the basis of the characteristic scale fluid properties and the effects of nanoconfinement.