Butane dihedral angle dynamics in water is dominated by internal friction.

PubMed

Daldrop, Jan O; Kappler, Julian; Brünig, Florian N; Netz, Roland R

2018-05-15

The dihedral dynamics of butane in water is known to be rather insensitive to the water viscosity; possible explanations for this involve inertial effects or Kramers' turnover, the finite memory time of friction, and the presence of so-called internal friction. To disentangle these factors, we introduce a method to directly extract the friction memory function from unconstrained simulations in the presence of an arbitrary free-energy landscape. By analysis of the dihedral friction in butane for varying water viscosity, we demonstrate the existence of an internal friction contribution that does not scale linearly with water viscosity. At normal water viscosity, the internal friction turns out to be eight times larger than the solvent friction and thus completely dominates the effective friction. By comparison with simulations of a constrained butane molecule that has the dihedral as the only degree of freedom, we show that internal friction comes from the six additional degrees of freedom in unconstrained butane that are orthogonal to the dihedral angle reaction coordinate. While the insensitivity of butane's dihedral dynamics to water viscosity is solely due to the presence of internal friction, inertial effects nevertheless crucially influence the resultant transition rates. In contrast, non-Markovian effects due to the finite memory time are present but do not significantly influence the dihedral barrier-crossing rate of butane. These results not only settle the character of dihedral dynamics in small solvated molecular systems such as butane, they also have important implications for the folding of polymers and proteins. Copyright © 2018 the Author(s). Published by PNAS.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Kyle J.; Glynos, Emmanouil; Maroulas, Serafeim-Dionysios

Incorporating nanoparticles (NPs) within a polymer host to create polymer nanocomposites (PNCs) while having the effect of increasing the functionality (e.g.: sensing, energy conversion) of these materials, introduces additional complications with regard to the processing-morphology-function behavior. A primary challenge is to understand and control the viscosity of a PNC with decreasing film thickness confinement for nanoscale applications. Using a combination of X-ray photon correlation spectroscopy (XPCS) and X-ray standing wave based resonance enhanced XPCS to study the dynamics of neat poly-2-vinyl pyridine (P2VP) chains and the nanoparticle dynamics, respectively, we identified a new mechanism that dictates the viscosity of PNCmore » films in the nanoscale regime. We show that while the viscosities of neat P2VP films as thin as 50 nm remained the same as the bulk, PNC films containing P2VP brush-coated gold NPs, spaced 50 nm apart, exhibited unprecedented increases in viscosities of over an order of magnitude. For thicker films or more widely separated NPs, the chain dynamics and viscosities were equal to the bulk values. These results -NP proximities and suppression of their dynamics -suggest a new mechanism by which the viscosities of polymeric liquids could be controlled for 2D and 3D nanoscale applications.« less

Long-time stability effects of quadrature and artificial viscosity on nodal discontinuous Galerkin methods for gas dynamics

NASA Astrophysics Data System (ADS)

Durant, Bradford; Hackl, Jason; Balachandar, Sivaramakrishnan

2017-11-01

Nodal discontinuous Galerkin schemes present an attractive approach to robust high-order solution of the equations of fluid mechanics, but remain accompanied by subtle challenges in their consistent stabilization. The effect of quadrature choices (full mass matrix vs spectral elements), over-integration to manage aliasing errors, and explicit artificial viscosity on the numerical solution of a steady homentropic vortex are assessed over a wide range of resolutions and polynomial orders using quadrilateral elements. In both stagnant and advected vortices in periodic and non-periodic domains the need arises for explicit stabilization beyond the numerical surface fluxes of discontinuous Galerkin spectral elements. Artificial viscosity via the entropy viscosity method is assessed as a stabilizing mechanism. It is shown that the regularity of the artificial viscosity field is essential to its use for long-time stabilization of small-scale features in nodal discontinuous Galerkin solutions of the Euler equations of gas dynamics. Supported by the Department of Energy Predictive Science Academic Alliance Program Contract DE-NA0002378.

Bianchi I cosmology in the presence of a causally regularized viscous fluid

NASA Astrophysics Data System (ADS)

Montani, Giovanni; Venanzi, Marta

2017-07-01

We analyze the dynamics of a Bianchi I cosmology in the presence of a viscous fluid, causally regularized according to the Lichnerowicz approach. We show how the effect induced by shear viscosity is still able to produce a matter creation phenomenon, meaning that also in the regularized theory we address, the Universe is emerging from a singularity with a vanishing energy density value. We discuss the structure of the singularity in the isotropic limit, when bulk viscosity is the only retained contribution. We see that, as far as viscosity is not a dominant effect, the dynamics of the isotropic Universe possesses the usual non-viscous power-law behaviour but in correspondence to an effective equation of state, depending on the bulk viscosity coefficient. Finally, we show that, in the limit of a strong non-thermodynamical equilibrium of the Universe mimicked by a dominant contribution of the effective viscous pressure, a power-law inflation behaviour of the Universe appears, the cosmological horizons are removed and a significant amount of entropy is produced.

Peptide chain dynamics in light and heavy water: zooming in on internal friction.

PubMed

Schulz, Julius C F; Schmidt, Lennart; Best, Robert B; Dzubiella, Joachim; Netz, Roland R

2012-04-11

Frictional effects due to the chain itself, rather than the solvent, may have a significant effect on protein dynamics. Experimentally, such "internal friction" has been investigated by studying folding or binding kinetics at varying solvent viscosity; however, the molecular origin of these effects is hard to pinpoint. We consider the kinetics of disordered glycine-serine and α-helix forming alanine peptides and a coarse-grained protein folding model in explicit-solvent molecular dynamics simulations. By varying the solvent mass over more than two orders of magnitude, we alter only the solvent viscosity and not the folding free energy. Folding dynamics at the near-vanishing solvent viscosities accessible by this approach suggests that solvent and internal friction effects are intrinsically entangled. This finding is rationalized by calculation of the polymer end-to-end distance dynamics from a Rouse model that includes internal friction. An analysis of the friction profile along different reaction coordinates, extracted from the simulation data, demonstrates that internal as well as solvent friction varies substantially along the folding pathways and furthermore suggests a connection between friction and the formation of hydrogen bonds upon folding. © 2012 American Chemical Society

Modeling the effects of the variability of temperature-related dynamic viscosity on the thermal-affected zone of groundwater heat-pump systems

NASA Astrophysics Data System (ADS)

Lo Russo, Stefano; Taddia, Glenda; Cerino Abdin, Elena

2018-06-01

Thermal perturbation in the subsurface produced in an open-loop groundwater heat pump (GWHP) plant is a complex transport phenomenon affected by several factors, including the exploited aquifer's hydrogeological and thermal characteristics, well construction features, and the temporal dynamics of the plant's groundwater abstraction and reinjection system. Hydraulic conductivity has a major influence on heat transport because plume propagation, which occurs primarily through advection, tends to degrade following conductive heat transport and convection within moving water. Hydraulic conductivity is, in turn, influenced by water reinjection because the dynamic viscosity of groundwater varies with temperature. This paper reports on a computational analysis conducted using FEFLOW software to quantify how the thermal-affected zone (TAZ) is influenced by the variation in dynamic viscosity due to reinjected groundwater in a well-doublet scheme. The modeling results demonstrate non-negligible groundwater dynamic-viscosity variation that affects thermal plume propagation in the aquifer. This influence on TAZ calculation was enhanced for aquifers with high intrinsic permeability and/or substantial temperature differences between abstracted and post-heat-pump-reinjected groundwater.

Modeling the effects of the variability of temperature-related dynamic viscosity on the thermal-affected zone of groundwater heat-pump systems

NASA Astrophysics Data System (ADS)

Lo Russo, Stefano; Taddia, Glenda; Cerino Abdin, Elena

2018-01-01

Thermal perturbation in the subsurface produced in an open-loop groundwater heat pump (GWHP) plant is a complex transport phenomenon affected by several factors, including the exploited aquifer's hydrogeological and thermal characteristics, well construction features, and the temporal dynamics of the plant's groundwater abstraction and reinjection system. Hydraulic conductivity has a major influence on heat transport because plume propagation, which occurs primarily through advection, tends to degrade following conductive heat transport and convection within moving water. Hydraulic conductivity is, in turn, influenced by water reinjection because the dynamic viscosity of groundwater varies with temperature. This paper reports on a computational analysis conducted using FEFLOW software to quantify how the thermal-affected zone (TAZ) is influenced by the variation in dynamic viscosity due to reinjected groundwater in a well-doublet scheme. The modeling results demonstrate non-negligible groundwater dynamic-viscosity variation that affects thermal plume propagation in the aquifer. This influence on TAZ calculation was enhanced for aquifers with high intrinsic permeability and/or substantial temperature differences between abstracted and post-heat-pump-reinjected groundwater.

Viscosity of particulate soap films: approaching the jamming of 2D capillary suspensions.

PubMed

Timounay, Yousra; Rouyer, Florence

2017-05-14

We compute the effective viscosity of particulate soap films thanks to local velocity fields obtained by Particle Image Velocimetry (PIV) during film retraction experiments. We identify the jamming of these 2D capillary suspensions at a critical particle surface fraction (≃0.84) where effective viscosity diverges. Pair correlation function and number of neighbors in contact or close to contact reveal the cohesive nature of this 2D capillary granular media. The experimental 2D dynamic viscosities can be predicted by a model considering viscous dissipation at the liquid interfaces induced by the motion of individual particles.

Intrinsic Viscosity of Dendrimers via Equilibrium Molecular Dynamics

NASA Astrophysics Data System (ADS)

Drew, Phil; Adolf, David

2004-03-01

Equilibrium molecular dynamics simulations of dendrimers in dilute solution have been performed using dl-poly. Analysis of the system stress tensor via the Green-Kubo formula produces the viscosity of the dendrimer solution which, when coupled with that of a solvent only system leads to the intrinsic viscosity of the dendrimer solute. Particular attention has been paid to error analysis as the auto-correlation of the stress tensor exhibits a long time tail, potentially leading to large uncertainties in the solution, and hence intrinsic, viscosities. In order to counter this effect and provide reliable statistical averaging, simulations have been run spanning very many times the longest system relaxation. Comparison is made to previous studies, using different techniques, which suggest a peak in the intrinsic viscosity of dendrimers at around generation four. Results are also presented from investigations in to the individual contributions to the system stress tensor from the solvent and the solute.

The role of viscosity in TATB hot spot ignition

NASA Astrophysics Data System (ADS)

Fried, Laurence E.; Zepeda-Ruis, Luis; Howard, W. Michael; Najjar, Fady; Reaugh, John E.

2012-03-01

The role of dissipative effects, such as viscosity, in the ignition of high explosive pores is investigated using a coupled chemical, thermal, and hydrodynamic model. Chemical reactions are tracked with the Cheetah thermochemical code coupled to the ALE3D hydrodynamic code. We perform molecular dynamics simulations to determine the viscosity of liquid TATB. We also analyze shock wave experiments to obtain an estimate for the shock viscosity of TATB. Using the lower bound liquid-like viscosities, we find that the pore collapse is hydrodynamic in nature. Using the upper bound viscosity from shock wave experiments, we find that the pore collapse is closest to the viscous limit.

Effect of water phase transition on dynamic ruptures with thermal pressurization: Numerical simulations with changes in physical properties of water

NASA Astrophysics Data System (ADS)

Urata, Yumi; Kuge, Keiko; Kase, Yuko

2015-02-01

Phase transitions of pore water have never been considered in dynamic rupture simulations with thermal pressurization (TP), although they may control TP. From numerical simulations of dynamic rupture propagation including TP, in the absence of any water phase transition process, we predict that frictional heating and TP are likely to change liquid pore water into supercritical water for a strike-slip fault under depth-dependent stress. This phase transition causes changes of a few orders of magnitude in viscosity, compressibility, and thermal expansion among physical properties of water, thus affecting the diffusion of pore pressure. Accordingly, we perform numerical simulations of dynamic ruptures with TP, considering physical properties that vary with the pressure and temperature of pore water on a fault. To observe the effects of the phase transition, we assume uniform initial stress and no fault-normal variations in fluid density and viscosity. The results suggest that the varying physical properties decrease the total slip in cases with high stress at depth and small shear zone thickness. When fault-normal variations in fluid density and viscosity are included in the diffusion equation, they activate TP much earlier than the phase transition. As a consequence, the total slip becomes greater than that in the case with constant physical properties, eradicating the phase transition effect. Varying physical properties do not affect the rupture velocity, irrespective of the fault-normal variations. Thus, the phase transition of pore water has little effect on dynamic ruptures. Fault-normal variations in fluid density and viscosity may play a more significant role.

Rheological profile of boron nitride–ethylene glycol nanofluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Żyła, Gaweł, E-mail: gzyla@prz.edu.pl; Witek, Adam; Gizowska, Magdalena

2015-01-07

The paper presents the complete rheological profile of boron nitride (BN)–ethylene glycol (EG) nanofluids. Nanofluids have been produced by two-step method on the basis of commercially available powder of plate-like grains of nanometrical thickness. Viscoelastic structure has been determined in oscillatory measurements at a constant frequency and temperature. Viscosity and flow curves for these materials have been measured. Studies have shown that the Carreau model can be used for the modeling of dynamic viscosity curves of the material. The samples were tested for the presence of thixotropy. The dependence of viscosity on temperature was also examined. The effect of temperaturemore » on the dynamic viscosity of BN-EG nanofluids can be modelled with the use of Vogel-Fulcher-Tammann expression.« less

Coarse-Grain Molecular Dynamics Simulations To Investigate the Bulk Viscosity and Critical Micelle Concentration of the Ionic Surfactant Sodium Dodecyl Sulfate (SDS) in Aqueous Solution.

PubMed

Ruiz-Morales, Yosadara; Romero-Martínez, Ascención

2018-04-12

The first critical micelle concentration (CMC) of the ionic surfactant sodium dodecyl sulfate (SDS) in diluted aqueous solution has been determined at room temperature from the investigation of the bulk viscosity, at several concentrations of SDS, by means of coarse-grain molecular dynamics simulations. The coarse-grained model molecules at the mesoscale level are adopted. The bulk viscosity of SDS was calculated at several millimolar concentrations of SDS in water using the MARTINI force field by means of NVT shear Mesocite molecular dynamics. The definition of each bead in the MARTINI force field is established, as well as their radius, volume, and mass. The effect of the size of the simulation box on the obtained CMC has been investigated, as well as the effect of the number of SDS molecules, in the simulations, on the formation of aggregates. The CMC, which was obtained from a graph of the calculated viscosities versus concentration, is in good agreement with the reported experimental data and does not depend on the size of the box used in the simulation. The formation of a spherical micelle-like aggregate is observed, where the dodecyl sulfate tails point inward and the heads point outward the aggregation micelle, in accordance with experimental observations. The advantage of using coarse-grain molecular dynamics is the possibility of treating explicitly charged beads, applying a shear flow for viscosity calculation, and processing much larger spatial and temporal scales than atomistic molecular dynamics can. Furthermore, the CMC of SDS obtained with the coarse-grained model is in much better agreement with the experimental value than the value obtained with atomistic simulations.

The Role of Viscosity in TATB Hot Spot Ignition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fried, L E; Zepeda-Ruis, L; Howard, W M

2011-08-02

The role of dissipative effects, such as viscosity, in the ignition of high explosive pores is investigated using a coupled chemical, thermal, and hydrodynamic model. Chemical reactions are tracked with the Cheetah thermochemical code coupled to the ALE3D hydrodynamic code. We perform molecular dynamics simulations to determine the viscosity of liquid TATB. We also analyze shock wave experiments to obtain an estimate for the shock viscosity of TATB. Using the lower bound liquid-like viscosities, we find that the pore collapse is hydrodynamic in nature. Using the upper bound viscosity from shock wave experiments, we find that the pore collapse ismore » closest to the viscous limit.« less

Effect of two viscosity models on lethality estimation in sterilization of liquid canned foods.

PubMed

Calderón-Alvarado, M P; Alvarado-Orozco, J M; Herrera-Hernández, E C; Martínez-González, G M; Miranda-López, R; Jiménez-Islas, H

2016-09-01

A numerical study on 2D natural convection in cylindrical cavities during the sterilization of liquid foods was performed. The mathematical model was established on momentum and energy balances and predicts both the heating dynamics of the slowest heating zone (SHZ) and the lethal rate achieved in homogeneous liquid canned foods. Two sophistication levels were proposed in viscosity modelling: 1) considering average viscosity and 2) using an Arrhenius-type model to include the effect of temperature on viscosity. The remaining thermodynamic properties were kept constant. The governing equations were spatially discretized via orthogonal collocation (OC) with mesh size of 25 × 25. Computational simulations were performed using proximate and thermodynamic data for carrot-orange soup, broccoli-cheddar soup, tomato puree, and cream-style corn. Flow patterns, isothermals, heating dynamics of the SHZ, and the sterilization rate achieved for the cases studied were compared for both viscosity models. The dynamics of coldest point and the lethal rate F0 in all food fluids studied were approximately equal in both cases, although the second sophistication level is closer to physical behavior. The model accuracy was compared favorably with reported sterilization time for cream-style corn packed at 303 × 406 can size, predicting 66 min versus an experimental time of 68 min at retort temperature of 121.1 ℃. © The Author(s) 2016.

Experimental and Theoretical Investigations on Viscosity of Fe-Ni-C Liquids at High Pressures

NASA Astrophysics Data System (ADS)

Chen, B.; Lai, X.; Wang, J.; Zhu, F.; Liu, J.; Kono, Y.

2016-12-01

Understanding and modeling of Earth's core processes such as geodynamo and heat flow via convection in liquid outer cores hinges on the viscosity of candidate liquid iron alloys under core conditions. Viscosity estimates from various methods of the metallic liquid of the outer core, however, span up to 12 orders of magnitude. Due to experimental challenges, viscosity measurements of iron liquids alloyed with lighter elements are scarce and conducted at conditions far below those expected for the outer core. In this study, we adopt a synergistic approach by integrating experiments at experimentally-achievable conditions with computations up to core conditions. We performed viscosity measurements based on the modified Stokes' floating sphere viscometry method for the Fe-Ni-C liquids at high pressures in a Paris-Edinburgh press at Sector 16 of the Advanced Photon Source, Argonne National Laboratory. Our results show that the addition of 3-5 wt.% carbon to iron-nickel liquids has negligible effect on its viscosity at pressures lower than 5 GPa. The viscosity of the Fe-Ni-C liquids, however, becomes notably higher and increases by a factor of 3 at 5-8 GPa. Similarly, our first-principles molecular dynamics calculations up to Earth's core pressures show a viscosity change in Fe-Ni-C liquids at 5 GPa. The significant change in the viscosity is likely due to a liquid structural transition of the Fe-Ni-C liquids as revealed by our X-ray diffraction measurements and first-principles molecular dynamics calculations. The observed correlation between structure and physical properties of liquids permit stringent benchmark test of the computational liquid models and contribute to a more comprehensive understanding of liquid properties under high pressures. The interplay between experiments and first-principles based modeling is shown to be a practical and effective methodology for studying liquid properties under outer core conditions that are difficult to reach with the current static high-pressure capabilities. The new viscosity data from experiments and computations would provide new insights into the internal dynamics of the outer core.

Dynamics of charged bulk viscous collapsing cylindrical source with heat flux

NASA Astrophysics Data System (ADS)

Shah, S. M.; Abbas, G.

2017-04-01

In this paper, we have explored the effects of dissipation on the dynamics of charged bulk viscous collapsing cylindrical source which allows the out-flow of heat flux in the form of radiations. The Misner-Sharp formalism has been implemented to drive the dynamical equation in terms of proper time and radial derivatives. We have investigated the effects of charge and bulk viscosity on the dynamics of collapsing cylinder. To determine the effects of radial heat flux, we have formulated the heat transport equations in the context of Müller-Israel-Stewart theory by assuming that thermodynamics viscous/heat coupling coefficients can be neglected within some approximations. In our discussion, we have introduced the viscosity by the standard (non-causal) thermodynamics approach. The dynamical equations have been coupled with the heat transport equation; the consequences of the resulting coupled heat equation have been analyzed in detail.

Calculated viscosity-distance dependence for some actively flowing lavas

NASA Technical Reports Server (NTRS)

Pieri, David

1987-01-01

The importance of viscosity as a gauge of the various energy and momentum dissipation regimes of lava flows has been realized for a long time. Nevertheless, despite its central role in lava dynamics and kinematics, it remains among the most difficult of flow physical properties to measure in situ during an eruption. Attempts at reconstructing the actual emplacement viscosities of lava flows from their solidified topographic form are difficult. Where data are available on the position of an advancing flow front as a function of time, it is possible to calculate the effective viscosity of the front as a function of distance from the vent, under the assumptions of a steady state regime. As an application and test of an equation given, relevant parameters from five recent flows on Mauna Loa and Kilauea were utilized to infer the dynamic structure of their aggregate flow front viscosity as they advanced, up to cessation. The observed form of the viscosity-distance relation for the five active Hawaiian flows examined appears to be exponential, with a rapid increase just before the flows stopped as one would expect.

Gibbs Energy Additivity Approaches in Estimation of Dynamic Viscosities of n-Alkane-1-ol

NASA Astrophysics Data System (ADS)

Phankosol, S.; Krisnangkura, K.

2017-09-01

Alcohols are solvents for organic and inorganic substances. Dynamic viscosity of liquid is important transport properties. In this study models for estimating n-alkan-1-ol dynamic viscosities are correlated to the Martin’s rule of free energy additivity. Data available in literatures are used to validate and support the proposed equations. The dynamic viscosities of n-alkan-1-ol can be easily estimated from its carbon numbers (nc) and temperatures (T). The bias, average absolute deviation and coefficient of determination (R2) in estimating of n-alkan-1-ol are -0.17%, 1.73% and 0.999, respectively. The dynamic viscosities outside temperature between 288.15 and 363.15 K may be possibly estimated by this model but accuracy may be lower.

Aqueous Viscosity Is the Primary Source of Friction in Lipidic Pore Dynamics

PubMed Central

Ryham, Rolf; Berezovik, Irina; Cohen, Fredric S.

2011-01-01

A new theory, to our knowledge, is developed that describes the dynamics of a lipidic pore in a liposome. The equations of the theory capture the experimentally observed three-stage functional form of pore radius over time—stage 1, rapid pore enlargement; stage 2, slow pore shrinkage; and stage 3, rapid pore closure. They also show that lipid flow is kinetically limited by the values of both membrane and aqueous viscosity; therefore, pore evolution is affected by both viscosities. The theory predicts that for a giant liposome, tens of microns in radius, water viscosity dominates over the effects of membrane viscosity. The edge tension of a lipidic pore is calculated by using the theory to quantitatively account for pore kinetics in stage 3, rapid pore closing. This value of edge tension agrees with the value as standardly calculated from the stage of slow pore closure, stage 2. For small, submicron liposomes, membrane viscosity affects pore kinetics, but only if the viscosity of the aqueous solution is comparable to that of distilled water. A first-principle fluid-mechanics calculation of the friction due to aqueous viscosity is in excellent agreement with the friction obtained by applying the new theory to data of previously published experimental results. PMID:22208191

Effects of eddy viscosity and thermal conduction and Coriolis force in the dynamics of gravity wave driven fluctuations in the OH nightglow

NASA Technical Reports Server (NTRS)

Hickey, M. P.

1988-01-01

The chemical-dynamical model of Walterscheid et al. (1987), which describes wave-driven fluctuations in OH nightglow, was modified to include the effects of both eddy thermal conduction and viscosity, as well as the Coriolis force (with the shallow atmosphere approximation). Using the new model, calculations were performed for the same nominal case as used by Walterscheid et al. but with only wave periods considered. For this case, the Coriolis force was found to be unimportant at any wave period. For wave periods greater than 2 or 3 hours, the inclusion of thermal conduction alone greatly modified the results (in terms of a complex ratio 'eta' which expresses the relationship between the intensity oscillation about the time-averaged intensity and the temperature oscillation about the time-averaged temperature); this effect was reduced with the further inclusion of the eddy viscosity.

Studies on the dynamics of Venus ionosphere - Effects of varying the ionopause height and the onset of turbulence

NASA Technical Reports Server (NTRS)

Singhal, R. P.; Whitten, R. C.

1991-01-01

The conservation equations of plasma dynamics in the upper ionosphere of Venus have been solved by using a spectral method in the horizontal and finite differencing in the vertical direction. The effect of varying the ionopause height on the computed nightside ion densities is investigated. These ion densities show a sharp decrease as the ionopause altitude is reduced to 300 km. The effect of viscous forces on the horizontal plasma flow is investigated for a wide range of values of the coefficient of viscosity. The Reynolds numbers characteristics of the flow are calculated and the conditions for the onset of turbulence discussed. It is found that the Reynolds number can be large (greater than 1000) in the subsolar region for a coefficient of viscosity of up to 1.6 x 10 to the -10th g/cm s. The influence of magnetic fields on viscosity is also discussed.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics.

PubMed

Danel, J-F; Kazandjian, L; Zérah, G

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

The relationship between plate velocity and trench viscosity in Newtonian and power-law subduction calculations

NASA Technical Reports Server (NTRS)

King, Scott D.; Hager, Bradford H.

1990-01-01

The relationship between oceanic trench viscosity and oceanic plate velocity is studied using a Newtonian rheology by varying the viscosity at the trench. The plate velocity is a function of the trench viscosity for fixed Rayleigh number and plate/slab viscosity. Slab velocities for non-Newtonian rheology calculations are significantly different from slab velocities from Newtonian rheology calculations at the same effective Rayleigh number. Both models give reasonable strain rates for the slab when compared with estimates of seismic strain rate. Non-Newtonian rheology eliminates the need for imposed weak zones and provides a self-consistent fluid dynamical mechanism for subduction in numerical convection models.

Modelling deformation of partially melted rock using a poroviscoelastic rheology with dynamic power law viscosity

NASA Astrophysics Data System (ADS)

Simakin, A.; Ghassemi, A.

2005-03-01

A poroviscoelastic constitutive model is developed and used to study coupled rock deformation and fluid flow. The model allows the relaxation of both shear and symmetric components of the effective stress. Experimental results are usually interpreted in terms of the power law viscous material. However, in this work the effect of strain damage on viscosity is considered by treating the viscosity as a dynamic time-dependent parameter that varies proportionally to the second invariant of the strain rate. Healing is also taken into account so that the dynamic power law viscosity has a constant asymptotic at a given strain rate. The theoretical model is implemented in a finite element (FE) formulation that couples fluid flow and mechanical equilibrium equations. The FE method is applied to numerically study the triaxial compression of partially melted rocks at elevated PT conditions. It is found that the numerically calculated stress-strain curves demonstrate maxima similar to those observed in laboratory experiments. Also, the computed pattern of melt redistribution and strain localization at the contact between the rock sample and a stiff spacer is qualitatively similar to the experimental observations. The results also indicate that the matrix sensitivity to damage affects the scale of strain localization and melt redistribution.

Elasticity modulated Electrowetting of a sessile liquid droplet

NASA Astrophysics Data System (ADS)

Kumar, Sumit; Subramanian, Sri Ganesh; Dasgupta, Sunando; Chakraborty, Suman

2017-11-01

The sessile liquid droplets on the elastic and soft deformable surface produce strong deformation near the three-phase contact line (TPCL). The capillary and elastic forces play an important role during this deformation, and deteriorate the wetting behaviour of a sessile drop. The present work combines the effects of liquid viscosity and substrate elasticity on the dynamics of EWOD. The influence of decreasing film elasticity and viscosity on the electrowetting response of a sessile drop is experimentally investigated by delineating the changes in equilibrium apparent contact angles on substrates with varying Young's modulus of elasticity. The increase in viscosity of the liquid leads to greater electrowetting for non-deformable substrates whereas; the dynamics are not greatly affected in case of soft substrates. Although the viscosity appears to be an influential factor, the dynamics are more skewed towards the substrate rigidity. The vertical component of Young's force creates a wetting ridge at the three-phase contact line, the height of which is a direct function of the substrate rigidity. The produced ridges reduce the overall wettability of the droplet.

Viscosity scaling in concentrated dispersions and its impact on colloidal aggregation.

PubMed

Nicoud, Lucrèce; Lattuada, Marco; Lazzari, Stefano; Morbidelli, Massimo

2015-10-07

Gaining fundamental knowledge about diffusion in crowded environments is of great relevance in a variety of research fields, including reaction engineering, biology, pharmacy and colloid science. In this work, we determine the effective viscosity experienced by a spherical tracer particle immersed in a concentrated colloidal dispersion by means of Brownian dynamics simulations. We characterize how the effective viscosity increases from the solvent viscosity for small tracer particles to the macroscopic viscosity of the dispersion when large tracer particles are employed. Our results show that the crossover between these two regimes occurs at a tracer particle size comparable to the host particle size. In addition, it is found that data points obtained in various host dispersions collapse on one master curve when the normalized effective viscosity is plotted as a function of the ratio between the tracer particle size and the mean host particle size. In particular, this master curve was obtained by varying the volume fraction, the average size and the polydispersity of the host particle distribution. Finally, we extend these results to determine the size dependent effective viscosity experienced by a fractal cluster in a concentrated colloidal system undergoing aggregation. We include this scaling of the effective viscosity in classical aggregation kernels, and we quantify its impact on the kinetics of aggregate growth as well as on the shape of the aggregate distribution by means of population balance equation calculations.

Effect of a weak layer at the base of an oceanic plate on subduction dynamics

NASA Astrophysics Data System (ADS)

Carluccio, Roberta; Kaus, Boris

2017-04-01

The plate tectonics model relies on the concept of a relatively rigid lithospheric lid moving over a weaker asthenosphere. In this frame, the lithosphere asthenosphere boundary (LAB) is a first-order discontinuity that accommodates differential motions between tectonic plates and the underlying mantle. Recent seismic studies have revealed the existence of a low velocity and high electrical conductivity layer at the base of subducting tectonic plates. This thin layer has been interpreted as being weak and slightly buoyant and was suggested to affect the dynamics of subducting plates. However, geodynamically, the role of a weak layer at the base of the lithosphere remains poorly studied, especially at subduction zones. Therefore, we here use numerical models to investigate the first-order effects of a weak buoyant layer at the LAB on subduction dynamics. We employ both 2-D and 3-D models in which the slab and mantle are either linear viscous or have a more realistic temperature-dependent visco-elastic-plastic rheology. Results show that a weak layer affects the dynamics of the plates, foremost by increasing the subduction speed. The impact of this effect depends on the thickness of the layer and the viscosity contrast between the mantle and the weak layer. For moderate viscosity contrasts (<100) and a layer thickness of 30 km, it increases the plate velocity but not the overall shape of the slab. However, for larger viscosity contrasts (>1000), it can also change the morphology of the subduction itself, perhaps because this changes the overall effective viscosity contrast between the slab the and the mantle. For thinner layers, the overall effect is reduced. Yet, if seismological observations are correct that suggests that this layer is 10 km thick and partially molten, such that the viscosity is 1000 times lower than that of the mantle, our models suggest that this effect should be measurable. Some of our models also show a pile-up of weak material in the bending zone of the subducting plate, consistent with recent seismological observations.

The effect of ilmenite viscosity on the dynamics and evolution of an overturned lunar cumulate mantle

NASA Astrophysics Data System (ADS)

Zhang, Nan; Dygert, Nick; Liang, Yan; Parmentier, E. M.

2017-07-01

Lunar cumulate mantle overturn and the subsequent upwelling of overturned mantle cumulates provide a potential framework for understanding the first-order thermochemical evolution of the Moon. Upwelling of ilmenite-bearing cumulates (IBCs) after the overturn has a dominant influence on the dynamics and long-term thermal evolution of the lunar mantle. An important parameter determining the stability and convective behavior of the IBC is its viscosity, which was recently constrained through rock deformation experiments. To examine the effect of IBC viscosity on the upwelling of overturned lunar cumulate mantle, here we conduct three-dimensional mantle convection models with an evolving core superposed by an IBC-rich layer, which resulted from mantle overturn after magma ocean solidification. Our modeling shows that a reduction of mantle viscosity by 1 order of magnitude, due to the presence of ilmenite, can dramatically change convective planform and long-term lunar mantle evolution. Our model results suggest a relatively stable partially molten IBC layer that has surrounded the lunar core to the present day.