Direct numerical simulations of statistically steady, homogeneous, isotropic fluid turbulence with polymer additives

We carry out a direct numerical simulation (DNS) study that reveals the effects of polymers on statistically steady, forced, homogeneous, and isotropic fluid turbulence. We find clear manifestations of dissipation-reduction phenomena: on the addition of polymers to the turbulent fluid, we obtain a reduction in the energy dissipation rate; a significant modification of the fluid-energy spectrum, especially in the deep-dissipation range; and signatures of the suppression of small-scale structures, including a decrease in small-scale vorticity filaments. We also compare our results with recent experiments and earlier DNS studies of decaying fluid turbulence with polymer additives.

Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A

Adsorption of n-alkane mixtures in the zeolite LTA-5A under liquid-phase conditions has been studied using grand canonical Monte Carlo (GCMC) simulations combined with parallel tempering. Normal GCMC techniques fail for some of these systems due to the preference of linear molecules to coil within a single cage in the zeolite. The narrow zeolite windows severerly restrict interactions of the molecules, making it difficult to simulate cooperative rearrangements necessary to explore configuration space. Because of these reasons, normal GCMC simulations results show poor reproducibility in some cases. These problems were overcome with parallel tempering techniques. Even with parallel tempering, these are very challenging systems for molecular simulation. Similar problems may arise for other zeolites such as CHA, AFX, ERI, KFI, and RHO having cages connected by narrow windows. The simulations capture the complex selectivity behavior observed in experiments such as selectivity inversion and azeotrope formation.

Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations

Hydrogen storage in the three-dimensional carbon foams is analyzed using classical grand canonical Monte Carlo simulations. The calculated storage capacities of the foams meet the material-based DOE targets and are comparable to the capacities of a bundle of well-separated similar diameter open nanotubes. The pore sizes in the foams are optimized for the best hydrogen uptake. The capacity depends sensitively on the C-H-2 interaction potential, and therefore, the results are presented for its ``weak'' and ``strong'' choices, to offer the lower and upper bounds for the expected capacities. Furthermore, quantum effects on the effective C-H-2 as well as H-2-H-2 interaction potentials are considered. We find that the quantum effects noticeably change the adsorption properties of foams and must be accounted for even at room temperature.

Molecular Dynamics Simulations of Orientational Relaxation in Dipolar Lattice: Lack of Diffusive Decay for Second and Higher Rank Correlation Functions

Extensive molecular dynamics simulations have been carried out to calculate the orientational correlation functions Cl(t), G(t) = [4n/(21 + l)]Ci=-l (Y*lm(sZ(0)) Ylm(Q(t))) (where Y,,(Q) are the spherical harmonics) of point dipoles in a cubic lattice. The decay of Cl(t) is found to be strikingly different from higher l-correlation functions-the latter do not exhibit diffusive dynamics even in the long time. Both the cumulant expansion expression of Lynden-Bell and the conventional memory function equation provide very good description of the Cl(t) in the short time but fail to reproduce the observed slow, long time decay of c1 (t) .

Diffusion Anomaly in Silicalite and VPI-5 from Molecular Dynamics Simulations

Molecular dynamics (MD) simulations on rigid and flexible framework models of silicalite and a rigid framework model of the aluminophosphate VPI-5 for different sorbate diameters are reported. The sorbate-host interactions are modeled in terms of simple atom-atom Lennard-Jones interactions. The results suggest that the diffusion coefficient exhibits an anomaly as gamma approaches unity. The MD results confirm the existence of a linear regime for sorbate diameters significantly smaller than the channel diameter and an anomalous regime observed for sorbate diameters comparable to the channel diameter. The power spectra obtained by Fourier transformation of the velocity autocorrelation function indicate that there is an increase in the intensity of the low-frequency component for the velocity component parallel to the direction of motion for the sorbate diameter in the anomalous regime. The present results suggest that the diffusion anomaly is observed irrespective of (1) the geometry and topology of the pore structure and (2) the nature of the host material. The results are compared with the work of Derouane and co-workers, who have suggested the existence of ''floating molecules'' on the basis of earlier theoretical and computational approaches.

Effect of Alkyl Chain Arrangement on Conformation and Dynamics in a Surfactant Intercalated Layered Double Hydroxide: Spectroscopic Measurements and MD Simulations

The anionic surfactant dodecyl sulfate (DDS) has been intercalated in an Mg-Al layered double hydroxide (LDH). Monolayer and bilayer arrangements of the alkyl chains of the intercalated surfactant can be engineered by tuning the Al/Mg ratio of the LDH. In both arrangements the anionic headgroup of the surfactant is tethered to the LDH sheets, and consequently translational mobility of the chains is absent. The degrees of freedom of the confined alkyl chains are restricted to changes in conformation. The effects of the arrangement of the intercalated surfactant chains on conformational order and dynamics have been,investigated by spectroscopic measurements and molecular dynamics simulations. Infrared, Raman, and C-13 NMR spectroscopies were used to investigate conformation of the alkyl chains in the monolayer and bilayer arrangements and variable contact time cross-polarization magic angle spinning (VCT CPMAS) NMR measurements to probe molecular motion. The alkyl chains in the monolayer arrangement of the intercalated DDS chains showed considerably greater conformational disorder and faster dynamics as compared to chains in the bilayer arrangement, in spite of the fact that the volume available per chain in the monolayer is smaller than that in the bilayer. Atomistic MD simulations of the two arrangements of the intercalated surfactant were carried out using an isothermal-isobaric ensemble. The simulations are able to reproduce the essential results of the experiment-greater conformational disorder and faster dynamics for the alkyl chains in the monolayer arrangement of the intercalated surfactant. The MD simulations show that these results are a consequence of the fact that the nature of conformational disorder in the two arrangements is different. In the monolayer arrangement the alkyl chains can sustain isolated gauche defects, whereas in the bilayer arrangement gauche conformers occur only as part of a kink a gauche(+) trans gauche(-) sequence.

Finite element simulations of ductile rupture in a constrained metal foil

A numerical study of the ductile rupture in a metal foil constrained between two stiff ceramic blocks is performed. The finite element analysis is carried out under the conditions of mode I, plane strain, small-scale yielding. The rate-independent version of the Gurson model that accounts for the ductile failure mechanisms of microvoid nucleation, growth and coalescence is employed to represent the behavior of the metal foil. Different distributions of void nucleating sites in the metal foil are considered for triggering the initiation of discrete voids. The results clearly show that far-field triaxiality-induced cavitation is the dominant failure mode when the spacing of the void nucleating sites is large. On the contrary, void coalescence near the notch tip is found to be the operative failure mechanism when closely spaced void nucleating sites are considered.

On the spurious increase in particle volume fraction during coarsening simulations

The problem of spurious increase in volume fraction of second-phase particles during computer simulations of coarsening is examined. The origin of this problem is traced to the use of too long a time step (used for numerical integration of growth rates with respect to time) which leads to small particles with large negative growth rates shrinking to negative radii at the end of the time step. Such a shrinkage to negative sizes has the effect of pumping solute into the system. It is therefore suggested that the length of the time step be chosen in accordance with the size of the smallest particle present in the system. It is shown that spurious increase in particle Volume has a significant effect on the particle size distributions in the scaling regime (making them broader and more skewed in the Lifshitz-Slyozov-Wagner model). Its effect on coarsening kinetics, however, is found to be small.

Numerical simulations of fracture initiation in ductile solids under mode I, dynamic loading

In this paper, an overview of some recent computational studies by the authors on ductile crack initiation under mode I, dynamic loading is presented. In these studies, a large deformation finite element procedure is employed along with the viscoplastic version of the Gurson constitutive model that accounts for the micro-mechanical processes of void nucleation, growth and coalescence. A three-point bend fracture specimen subjected to impact, and a single edge notched specimen loaded by a tensile stress pulse are analysed. Several loading rates are simulated by varying the impact speed or the rise time and magnitude of the stress pulse. A simple model involving a semi-circular notch with a pre-nucleated circular hole situated ahead of it is considered. The growth of the hole and its interaction with the notch tip, which leads to plastic strain and porosity localization in the ligament connecting them, is simulated. The role of strain-rate dependence on ductile crack initiation at high loading rates, and the specimen geometry effect on the variation of dynamic fracture toughness with loading rate are Investigated.

Full Sphere Axisymmetric Simulations of the Solar Dynamo

We explore a full sphere (2D axisymmetric) kinematic solar dynamo model based on the Babcock-Leighton idea that the poloidal field is generated in the surface layers from the decay of tilted bipolar solar active regions. This model incorporates the helioseismically deduced solar rotation profile and an algorithm for buoyancy motivated from simulations of flux tube dynamics. A prescribed deep meridional circulation plays an important role in the advection of magnetic flux. We specifically address the parity issue and show that – contrary to some recent claims – the Babcock-Leighton dynamo can reproduce solar-like dipolar parity if certain reasonable conditions are satisfied in the solar interior, the most important requirement being that the poloidal field of the two hemispheres be efficiently coupled across the equator.

Size-dependent and strain rate effects in quantum dot nanostructures with molecular dynamic simulations

Size and strain rate effects are among several factors which play an important role in determining the response of nanostructures, such as their deformations, to the mechanical loadings. The mechanical deformations in nanostructure systems at finite temperatures are intrinsically dynamic processes. Most of the recent works in this context have been focused on nanowires [1, 2], but very little attention has been paid to such low dimensional nanostructures as quantum dots (QDs). In this contribution, molecular dynamics (MD) simulations with an embedded atom potential method(EAM) are carried out to analyse the size and strain rate effects in the silicon (Si) QDs, as an example. We consider various geometries of QDs such as spherical, cylindrical and cubic. We choose Si QDs as an example due to their major applications in solar cells and biosensing. The analysis has also been focused on the variation in the deformation mechanisms with the size and strain rate for Si QD embedded in a matrix of SiO2 [3] (other cases include SiN and SiC matrices).It is observed that the mechanical properties are the functions of the QD size, shape and strain rate as it is in the case for nanowires [2]. We also present the comparative study resulted from the application of different EAM potentials in particular, the Stillinger-Weber (SW) potential, the Tersoff potentials and the environment-dependent interatomic potential (EDIP) [1]. Finally, based on the stabilized structural properties we compute electronic bandstructures of our nanostructures using an envelope function approach and its finite element implementation.

Correction for Bias in Downscaling GCM Simulations for Hydrologic Impact Assessment

In a statistical downscaling model, it is important to remove the bias of General Circulations Model (GCM) outputs resulting from various assumptions about the geophysical processes. One conventional method for correcting such bias is standardisation, which is used prior to statistical downscaling to reduce systematic bias in the mean and variances of GCM predictors relative to the observations or National Centre for Environmental Prediction/ National Centre for Atmospheric Research (NCEP/NCAR) reanalysis data. A major drawback of standardisation is that it may reduce the bias in the mean and variance of the predictor variable but it is much harder to accommodate the bias in large-scale patterns of atmospheric circulation in GCMs (e.g. shifts in the dominant storm track relative to observed data) or unrealistic inter-variable relationships. While predicting hydrologic scenarios, such uncorrected bias should be taken care of; otherwise it will propagate in the computations for subsequent years. A statistical method based on equi-probability transformation is applied in this study after downscaling, to remove the bias from the predicted hydrologic variable relative to the observed hydrologic variable for a baseline period. The model is applied in prediction of monsoon stream flow of Mahanadi River in India, from GCM generated large scale climatological data.