Effects of element order and interface reconstruction in FEM/volume‐of‐fluid incompressible flow simulation

In previous studies, the moment‐of‐fluid interface reconstruction method showed dramatic accuracy improvements in static and pure advection tests over existing methods, but this did not translate into an equivalent improvement in volume‐tracked multimaterial incompressible flow simulation using low‐order finite elements. In this work, the combined effects of the spatial discretization and interface reconstruction in flow simulation are examined. The mixed finite element pairs, Q₁Q₀ (with pressure stabilization) and Q₂P _{? 1} are compared. Material order‐dependent and material order‐independent first and second‐order accurate interface reconstruction methods are used. The Q₂P _{? 1} elements show significant improvements in computed flow solution accuracy for single material flows but show reduced convergence using element‐average piecewise constant density and viscosity in volume‐tracked simulations. In general, a refined Q₁Q₀ grid, with better material interface resolution, provided an accuracy similar to the Q₂P _{? 1} element grid with a comparable number of degrees of freedom. Moment‐of‐fluid shows more benefit from the higher‐order accurate flow simulation than the LVIRA, Youngs', and power diagram interface reconstruction methods, especially on unstructured grids, but does not recover the dramatic accuracy improvements it has shown in advection tests. Published 2012. This article is a US Government work and is in the public domain in the USA.     

Non parametric estimation of the diffusion coefficients of a diffusion with jumps

In this article, we consider a jump diffusion process ${\left(X_t\right)}_{t\ge 0}$, with drift function $b$, diffusion coefficient $\sigma$ and jump coefficient ${\xi }^2$. This process is observed at discrete times $t=0,\Delta ,\dots ,n\Delta$. The sampling interval $\Delta$ tends to 0 and the time interval $n\Delta$ tends to infinity. We assume that ${\left(X_t\right)}_{t\ge 0}$ is ergodic, strictly stationary and exponentially $\beta$-mixing. We use a penalized least-square approach to compute adaptive estimators of the functions ${\sigma }^2+{\xi }^2$ and ${\sigma }^2$. We provide bounds for the risks of the two estimators.     

Utilization of inverse approach in the design of materials over nano‐ to macro‐scale

In the light of recent developments in computer technology, a promising and efficient way to design a material with a desired property would be to solve the inverse problem: use a physical property to predict structure. Here, we discuss the basic idea and mathematical foundation of the inverse approach, and proposed strategies for its utilization in the design of materials over nano‐ to macro‐scales. At the nano‐scale, analyzed strategies include scanning of a high‐dimensional space of chemical compounds for those compounds that have a targeted property, and identification of correlations in large databases of materials. However, unlike utilization of inverse approach at nano‐scale where full structural information ‐ atoms and their positions‐ is linked to targeted properties, at the meso‐ and macro‐scale, only partial structural information, manifested via structural motifs or representative volume elements, is available. We discuss the role of partial structural information in the inverse approach to the design of materials at those scales. Risks and limitations of the inverse approach are analyzed and dependence of the approach on factors such as structure parametrization, approximations in theoretical models, and feedback from structural characterization, is addressed.

     

A method for C(alpha) direct-detection in protonless NMR

Attempts are made to efficiently decouple (13)C nuclei without significant loss of coherence during the application of the decoupling package. Such attempts are based on the S(3)E spin-state selection method. A newly developed double S(3)E (DS(3)E) is particularly efficient for C(alpha) detection for proteins as large as 480 kDa.     

Generalized excluded volume and the diffusivity and viscosity of supercooled liquids and glasses over the entire fragility spectrum

Transport properties of glass-formers near glass transition reflect the varying degrees of the sensitivity of the solid-like dynamics and structures with respect to temperature, depending on their fragility. Notably, however, most glasses resume Arrehenius transport behavior upon onset of vitrification. To address this phenomenon a theory of the self-diffusion coefficient and viscosity is developed on the basis of a model constructed for the generalized excluded volume of glass-formers described by the generic van der Waals equation of state. The molecular clustering behavior of a glass-former is exploited in terms of an order parameter that measures the concentration of glassy, clustered molecules, which is then related to the excluded volume. The formulas arrived therefrom are shown to excellently account for the self-diffusion coefficient and viscosity of various glass-formers over the entire fragility spectrum studied experimentally: e.g., _GeO2${\mathrm{GeO}}_2$, silica, ethanol, glycerol, diopside, propylene carbonate, o$o$-terphenyl, tris-napthylbenzene, toluene, and so on. The excluded volume effect thus investigated is shown to essentially characterize the fragility of the glass-formers. The resulting theory not only predicts for fragile glass-formers to resume Arrehenius transport behavior upon the onset of the glass transition, but also explains a crossover between strong and fragile glass-formers in their diffusivity and viscosity profiles as vitrification sets in.     

A domain decomposition method for three species modeling of multi-electrode negative corona discharge – With applications to electrostatic precipitators

The negative corona discharge problem for multi-electrode geometries is modeled by a three species model. The equations are solved using domain decomposition, by recognizing that multiple species are only present in a small part of the domain, and hence only need to be incorporated locally in the model.The method is applied to an industrially relevant three wire electrostatic precipitator geometry. The calculated current density is in good agreement with experimental data. To further illustrate applications of the three species solution, it is used for coupled particle, fluid, and electrostatic simulations to analyze particle collection properties.     

Positive numerical splitting method for the Hull and White 2D Black–Scholes equation

We consider the locally one‐dimensional backward Euler splitting method to solve numerically the Hull and White problem for pricing European options with stochastic volatility in the presence of a mixed derivative term. We prove the first‐order convergence of the time‐splitting. The parabolic equation degenerates on the boundary x = 0 and we apply a fitted finite volume scheme to the equation to resolve the degeneracy and derive the fully discrete problem as we also investigate the discrete maximum principle. Numerical experiments illustrate the efficiency of our difference scheme. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 822–846, 2015     

Investigating the effect of interphase and surrounding resin on carbon nanotube free vibration behavior

The free vibration analysis of a carbon nanotube (CNT) embedded in a volume element is performed using 3D finite element (FE) and analytical models. Three approaches consist of molecular and continuum mechanics FE methods and continuum analytical method are employed to simulate the CNT, interphase region and surrounding matrix. The bonding between CNT and polymer is treated as non-perfect bonding using van der Waals and triple phase material interaction in first and second approaches. In analytical approach a perfect bonding is assumed between nanotube and matrix. First, natural frequencies of CNT under different boundary conditions and aspect ratios are obtained by three approaches and the results are compared with published data. The results show the frequency response variations of CNT in GHz to THz range. Subsequently, vibration behaviors of CNT/polymer are evaluated and the results revealed the importance of interphase region role in the performance of nanocomposites. The results also showed the convergence of the natural frequencies for 1–2.5% of CNT volume in high aspect ratios using three methods, so that the interphase effects is negligible. In addition, it is observed that the molecular method due to interphase role has proper performance in vibration behavior investigation of volume elements.