943 resultados para FEA simulations
Resumo:
This paper presents numerical simulation of the evolution of one-dimensional normal shocks, their propagation, reflection and interaction in air using a single diaphragm Riemann shock tube and validate them using experimental results. Mathematical model is derived for one-dimensional compressible flow of viscous and conducting medium. Dimensionless form of the mathematical model is used to construct space-time finite element processes based on minimization of the space-time residual functional. The space-time local approximation functions for space-time p-version hierarchical finite elements are considered in higher order GRAPHICS] spaces that permit desired order of global differentiability of local approximations in space and time. The resulting algebraic systems from this approach yield unconditionally positive-definite coefficient matrices, hence ensure unique numerical solution. The evolution is computed for a space-time strip corresponding to a time increment Delta t and then time march to obtain the evolution up to any desired value of time. Numerical studies are designed using recently invented hand-driven shock tube (Reddy tube) parameters, high/low side density and pressure values, high- and low-pressure side shock tube lengths, so that numerically computed results can be compared with actual experimental measurements.
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Atomization is the process of disintegration of a liquid jet into ligaments and subsequently into smaller droplets. A liquid jet injected from a circular orifice into cross flow of air undergoes atomization primarily due to the interaction of the two phases rather than an intrinsic break up. Direct numerical simulation of this process resolving the finest droplets is computationally very expensive and impractical. In the present study, we resort to multiscale modelling to reduce the computational cost. The primary break up of the liquid jet is simulated using Gerris, an open source code, which employs Volume-of-Fluid (VOF) algorithm. The smallest droplets formed during primary atomization are modeled as Lagrangian particles. This one-way coupling approach is validated with the help of the simple test case of tracking a particle in a Taylor-Green vortex. The temporal evolution of the liquid jet forming the spray is captured and the flattening of the cylindrical liquid column prior to breakup is observed. The size distribution of the resultant droplets is presented at different distances downstream from the location of injection and their spatial evolution is analyzed.
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A new stabilization scheme, based on a stochastic representation of the discretized field variables, is proposed with a view to reduce or even eliminate unphysical oscillations in the mesh-free numerical simulations of systems developing shocks or exhibiting localized bands of extreme deformation in the response. The origin of the stabilization scheme may be traced to nonlinear stochastic filtering and, consistent with a class of such filters, gain-based additive correction terms are applied to the simulated solution of the system, herein achieved through the element-free Galerkin method, in order to impose a set of constraints that help arresting the spurious oscillations. The method is numerically illustrated through its Applications to inviscid Burgers' equations, wherein shocks may develop as a result of intersections of the characteristics, and to a gradient plasticity model whose response is often characterized by a developing shear band as the external load is gradually increased. The potential of the method in stabilized yet accurate numerical simulations of such systems involving extreme gradient variations in the response is thus brought forth. (C) 2014 Elsevier Ltd. All rights reserved.
Resumo:
The climatic effects of Solar Radiation Management (SRM) geoengineering have been often modeled by simply reducing the solar constant. This is most likely valid only for space sunshades and not for atmosphere and surface based SRM methods. In this study, a global climate model is used to evaluate the differences in the climate response to SRM by uniform solar constant reduction and stratospheric aerosols. Our analysis shows that when global mean warming from a doubling of CO2 is nearly cancelled by both these methods, they are similar when important surface and tropospheric climate variables are considered. However, a difference of 1 K in the global mean stratospheric (61-9.8 hPa) temperature is simulated between the two SRM methods. Further, while the global mean surface diffuse radiation increases by similar to 23 % and direct radiation decreases by about 9 % in the case of sulphate aerosol SRM method, both direct and diffuse radiation decrease by similar fractional amounts (similar to 1.0 %) when solar constant is reduced. When CO2 fertilization effects from elevated CO2 concentration levels are removed, the contribution from shaded leaves to gross primary productivity (GPP) increases by 1.8 % in aerosol SRM because of increased diffuse light. However, this increase is almost offset by a 15.2 % decline in sunlit contribution due to reduced direct light. Overall both the SRM simulations show similar decrease in GPP (similar to 8 %) and net primary productivity (similar to 3 %). Based on our results we conclude that the climate states produced by a reduction in solar constant and addition of aerosols into the stratosphere can be considered almost similar except for two important aspects: stratospheric temperature change and the consequent implications for the dynamics and the chemistry of the stratosphere and the partitioning of direct versus diffuse radiation reaching the surface. Further, the likely dependence of global hydrological cycle response on aerosol particle size and the latitudinal and height distribution of aerosols is discussed.
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In this paper, attempt is made to solve a few problems using the Polynomial Point Collocation Method (PPCM), the Radial Point Collocation Method (RPCM), Smoothed Particle Hydrodynamics (SPH), and the Finite Point Method (FPM). A few observations on the accuracy of these methods are recorded. All the simulations in this paper are three dimensional linear elastostatic simulations, without accounting for body forces.
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The issue of growth rate reduction of high speed mixing layer with convective Mach number is examined for similar and dissimilar gases using Reynolds averaged Navier-Stokes (RANS) methodology with k- turbulence model. It is observed that the growth rate predicted using RANS simulations closely matches with that predicted using model free simulations. Velocity profiles do not depend on the modelled value of Pr-t and Sc-t; while the temperature and species mass fraction distributions depend heavily on them. Although basic k- turbulence model could not capture the reduced growth rate for the mixing layer formed between similar gases, it predicts very well the reduced growth rate for the mixing layer for the dissimilar gases. It appears that density ratio changes caused by temperature changes for the dissimilar gases have profound effect on the growth rate reduction.
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Glycosylation has been recognized as one of the most prevalent and complex post-translational modification
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Changes in the protonation and deprotonation of amino acid residues in proteins play a key role in many biological processes and pathways. Here, we report calculations of the free-energy profile for the protonation deprotonation reaction of the 20 canonical alpha amino acids in aqueous solutions using ab initio Car-Parrinello molecular dynamics simulations coupled with metad-ynamics sampling. We show here that the calculated change in free energy of the dissociation reaction provides estimates of the multiple pK(a) values of the amino acids that are in good agreement with experiment. We use the bond-length-dependent number of the protons coordinated to the hydroxyl oxygen of the carboxylic and the amine groups as the collective variables to explore the free-energy profiles of the Bronsted acid-base chemistry of amino acids in aqueous solutions. We ensure that the amino acid undergoing dissociation is solvated by at least three hydrations shells with all water molecules included in the simulations. The method works equally well for amino acids with neutral, acidic and basic side chains and provides estimates of the multiple pK(a) values with a mean relative error, with respect to experimental results, of 0.2 pK(a) units.
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An arbitrary Lagrangian-Eulerian (ALE) finite element scheme for computations of soluble surfactant droplet impingement on a horizontal surface is presented. The numerical scheme solves the time-dependent Navier-Stokes equations for the fluid flow, scalar convection-diffusion equation for the surfactant transport in the bulk phase, and simultaneously, surface evolution equations for the surfactants on the free surface and on the liquid-solid interface. The effects of surfactants on the flow dynamics are included into the model through the surface tension and surfactant-dependent dynamic contact angle. In particular, the dynamic contact angle (theta(d)) of the droplet is defined as a function of the surfactant concentration at the contact line and the equilibrium contact angle (theta(0)(e)) of the clean surface using the nonlinear equation of state for surface tension. Further, the surface forces are included into the model as surface divergence of the surface stress tensor that allows to incorporate the Marangoni effects without calculating the surface gradient of the surfactant concentration on the free surface. In addition to a mesh convergence study and validation of the numerical results with experiments, the effects of adsorption and desorption surfactant coefficients on the flow dynamics in wetting, partially wetting and non-wetting droplets are studied in detail. It is observed that the effects of surfactants are more in wetting droplets than in the non-wetting droplets. Further, the presence of surfactants at the contact line reduces the equilibrium contact angle further when theta(0)(e) is less than 90 degrees, and increases it further when theta(0)(e) is greater than 90 degrees. Nevertheless, the presence of surfactants has no effect on the contact angle when theta(0)(e) = 90 degrees. The numerical study clearly demonstrates that the surfactant-dependent contact angle has to be considered, in addition to the Marangoni effect, in order to study the flow dynamics and the equilibrium states of surfactant droplet impingement accurately. The proposed numerical scheme guarantees the conservation of fluid mass and of the surfactant mass accurately. (C) 2015 Elsevier Inc. All rights reserved.
Resumo:
Molecular dynamics simulations of electroporation in POPC and DPPC lipid bilayers have been carried out at different temperatures ranging from 230 K to 350 K for varying electric fields. The dynamics of pore formation, including threshold field, pore initiation time, pore growth rate, and pore closure rate after the field is switched off, was studied in both the gel and liquid crystalline (L-alpha) phases of the bilayers. Using an Arrhenius model of pore initiation kinetics, the activation energy for pore opening was estimated to be 25.6 kJ mol(-1) and 32.6 kJ mol(-1) in the L-alpha phase of POPC and DPPC lipids respectively at a field strength of 0.32 V nm(-1). The activation energy decreases to 24.2 kJ mol(-1) and 23.7 kJ mol(-1) respectively at a higher field strength of 1.1 V nm(-1). At temperatures below the melting point, the activation energy in the gel phase of POPC and DPPC increases to 28.8 kJ mol(-1) and 34.4 kJ mol(-1) respectively at the same field of 1.1 V nm(-1). The pore closing time was found to be higher in the gel than in the L-alpha phase. The pore growth rate increases linearly with temperature and quadratically with field, consistent with viscosity limited growth models.
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Recent experiments have shown that nano-sized metallic glass (MG) specimens subjected to tensile loading exhibit increased ductility and work hardening. Failure occurs by necking as opposed to shear banding which is seen in bulk samples. Also, the necking is generally observed at shallow notches present on the specimen surface. In this work, continuum finite element analysis of tensile loading of nano-sized notched MG specimens is conducted using a thermodynamically consistent non-local plasticity model to clearly understand the deformation behavior from a mechanics perspective. It is found that plastic zone size in front of the notch attains a saturation level at the stage when a dominant shear band forms extending across the specimen. This size scales with an intrinsic material length associated with the interaction stress between flow defects. A transition in deformation behavior from quasi-brittle to ductile becomes possible when this critical plastic zone size is larger than the uncracked ligament length. These observations corroborate with atomistic simulations and experimental results. (C) 2015 Elsevier Ltd. All rights reserved.
Resumo:
The tripeptide glutathione (GSH) is one of the most abundant peptides and the major repository for nonprotein sulfur in both animal and plant cells. It plays a critical role in intracellular oxidative stress management by the reversible formation of glutathione disulfide with the thiol-disulfide pair acting as a redox buffer. The state of charge of the ionizable groups of GSH can influence the redox couple, and hence the pK(a) value of the cysteine residue of GSH is critical to its functioning. Here we report ab initio Car-Parrinello molecular dynamics simulations of glutathione solvated by 200 water molecules, all of which are considered in the simulation. We show that the free-energy landscape for the protonation-deprotonation reaction of the cysteine residue of GSH computed using metadynamics sampling provides shift in the dissociation constant values as compared with the isolated accurate estimates of the pK(a) and correctly predicts the cysteine amino acid.
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Multi-year observations from the network of ground-based observatories (ARFINET), established under the project `Aerosol Radiative Forcing over India' (ARFI) of Indian Space Research Organization and space-borne lidar `Cloud Aerosol Lidar with Orthogonal Polarization' (CALIOP) along with simulations from the chemical transport model `Goddard Chemistry Aerosol Radiation and Transport' (GOCART), are used to characterize the vertical distribution of atmospheric aerosols over the Indian landmass and its spatial structure. While the vertical distribution of aerosol extinction showed higher values close to the surface followed by a gradual decrease at increasing altitudes, a strong meridional increase is observed in the vertical spread of aerosols across the Indian region in all seasons. It emerges that the strong thermal convections cause deepening of the atmospheric boundary layer, which although reduces the aerosol concentration at lower altitudes, enhances the concentration at higher elevations by pumping up more aerosols from below and also helping the lofted particles to reach higher levels in the atmosphere. Aerosol depolarization ratios derived from CALIPSO as well as the GOCART simulations indicate the dominance of mineral dust aerosols during spring and summer and anthropogenic aerosols in winter. During summer monsoon, though heavy rainfall associated with the Indian monsoon removes large amounts of aerosols, the prevailing southwesterly winds advect more marine aerosols over to landmass (from the adjoining oceans) leading to increase in aerosol loading at lower altitudes than in spring. During spring and summer months, aerosol loading is found to be significant, even at altitudes as high as 4 km, and this is proposed to have significant impacts on the regional climate systems such as Indian monsoon. (C) 2015 Elsevier Ltd. All rights reserved.
Resumo:
Self-assembly has been recognized as an efficient tool for generating a wide range of functional, chemically, or physically textured surfaces for applications in small scale devices. In this work, we investigate the stability of thin films of polymer solutions. For low concentrations of polymer in the solution, long length scale dewetting patterns are obtained with wavelength approximately few microns. Whereas, for concentrations above a critical value, bimodal dispersion curves are obtained with the dominant wavelength being up to two orders smaller than the usual dewetting length scale. We further show that the short wavelength corresponds to the phase separation in the film resulting in uniformly distributed high and low concentration regions. Interestingly, due to the solvent entropy, at very high concentration values of polymer, a re-entrant behaviour is observed with the dominant length scale now again corresponding to the dewetting wavelength. Thus, we show that the binary films of polymer solutions provide additional control parameters that can be utilized for generating functional textured surfaces for various applications. (C) 2016 AIP Publishing LLC.