Krishna Muralidharan

Size-dependent permittivity and intrinsic optical anisotropy of nanometric gold thin films: a density functional theory study.

Physical properties of materials are known to be different from the bulk at the nanometer scale. In this context, the dependence of optical properties of nanometric gold thin films with respect to film thickness is studied using density functional theory (DFT). We find that the in-plane plasma frequency of the gold thin film decreases with decreasing thickness and that the optical permittivity tensor is highly anisotropic as well as thickness dependent. Quantitative knowledge of planar metal film permittivitys thickness dependence can improve the accuracy and reliability of the designs of plasmonic devices and electromagnetic metamaterials. The strong anisotropy observed may become an alternative method of realizing indefinite media.

Modeling the coupling of reaction kinetics and hydrodynamics in a collapsing cavity

We introduce a model of cavitation based on the multiphase Lattice Boltzmann method (LBM) that allows for coupling between the hydrodynamics of a collapsing cavity and supported solute chemical species. We demonstrate that this model can also be coupled to deterministic or stochastic chemical reactions. In a two-species model of chemical reactions (with a major and a minor species), the major difference observed between the deterministic and stochastic reactions takes the form of random fluctuations in concentration of the minor species. We demonstrate that advection associated with the hydrodynamics of a collapsing cavity leads to highly inhomogeneous concentration of solutes. In turn these inhomogeneities in concentration may lead to significant increase in concentration-dependent reaction rates and can result in a local enhancement in the production of minor species.

Where on Earth has our water come from

The presence of water in the Earth has long been an enigma. However, computer modelling techniques have shown that the adsorption of water onto the fractal surfaces of interplanetary dust particles, which are present in the planetary accretion disk, is sufficiently strong to provide a viable origin of terrestrial water.

PUPIL : A systematic approach to software integration in multi-scale simulations

Abstract We present a relatively straightforward way to integrate existing software packages into a full multi-scale simulation package in which each application runs in its own address space and there is no run-time intervention by the researcher. The PUPIL (Program for User Package Interfacing and Linking) architectural concept is to provide a simulation Supervisor, implemented as a Manager and various Workers which involve small wrapper interfaces written and installed within each application package and various communication services. The different, autonomous packages (“Calculation Units”) are plugged into the PUPIL system which one then operates as a software driver for them. Well-defined protocols are provided for communication between the different Calculation Units and the PUPIL system. The CORBA communication protocol is used to exchange information between running processes. All simulation directives from the user are stored in an XML file that is interpreted by the PUPIL Manager and Workers. An initial version has been designed using the Object Oriented (OO) paradigm and implemented in Java as a fast prototyping language. Tests of implementation ease and of operational correctness (on toy physical systems) have been carried out. In the former category, we document how interfaces to both DL_POLY and SIESTA were done relatively straightforwardly. In the latter category, the most demanding test was the joining of three different packages to do a MD calculation with pattern recognition to identify the QM-forces region and an external QM force calculation. The results show that PUPIL provides ease of operation and maintenance with little overhead.

Phase-controlling phononic crystal

We report on a phononic crystal (PC) consisting of a square array of cylindrical polyvinylchloride inclusions in air that can be used to control the relative phase of two incident acoustic waves with different incident angles. The phase shift between waves propagating through the crystal depends on the angle of incidence of the incoming waves and the PC length. The behavior of the PC is analyzed using the finite-difference-time-domain method. The band structure and equifrequency contours calculated via the plane wave expansion method show that the distinctive phase controlling properties are attributed to noncollinear wave and group velocity vectors in the PC as well as the degree of refraction.

Time-parallel multiscale/multiphysics framework

We introduce the time-parallel compound wavelet matrix method (tpCWM) for modeling the temporal evolution of multiscale and multiphysics systems. The method couples time parallel (TP) and CWM methods operating at different spatial and temporal scales. We demonstrate the efficiency of our approach on two examples: a chemical reaction kinetic system and a non-linear predator-prey system. Our results indicate that the tpCWM technique is capable of accelerating time-to-solution by 2-3-orders of magnitude and is amenable to efficient parallel implementation.

A first-principles characterization of water adsorption on forsterite grains.

Numerical simulations examining chemical interactions of water molecules with forsterite grains have demonstrated the efficacy of nebular gas adsorption as a viable mechanism for water delivery to the terrestrial planets. Nevertheless, a comprehensive picture detailing the water-adsorption mechanisms on forsterite is not yet available. Towards this end, using accurate first-principles density functional theory, we examine the adsorption mechanisms of water on the (001), (100), (010) and (110) surfaces of forsterite. While dissociative adsorption is found to be the most energetically favourable process, two stable associative adsorption configurations are also identified. In dual-site adsorption, the water molecule interacts strongly with surface magnesium and oxygen atoms, whereas single-site adsorption occurs only through the interaction with a surface Mg atom. This results in dual-site adsorption being more stable than single-site adsorption.

Phase-controlling phononic crystals: realization of acoustic Boolean logic gates.

A phononic crystal (PC) consisting of a square array of cylindrical polyvinylchloride inclusions in air is used to construct a variety of acoustic logic gates. In a certain range of operating frequencies, the PC band structure shows square-like equi-frequency contours centered off the gamma point. This attribute allows for the realization of non-collinear wave and group velocity vectors in the PC wave vector space. This feature can be utilized to control with great precision, the relative phase between propagating acoustic waves in the PC. By altering the incidence angle of the impinging acoustic beams or varying the PC thickness, interferences occur between acoustic wave pairs. It is recognized that information can be encoded with this mechanism (e.g., wave amplitudes/interference patterns) and accordingly to construct a series of logic gates emulating Boolean functions. The NAND, XOR, and NOT gates are demonstrated with finite-difference time-domain simulations of acoustic waves impinging upon the PC.

Experimental and simulation investigations of acoustic cavitation in megasonic cleaning

Extreme ultra-violet (EUV) lithography has become the technique of choice to print the ever-shrinking nanoscale features on the silicon wafer. For successful transfer of patterns on to the wafer, the EUV photomask cannot contain defects greater than 30 nm. Megasonic cleaning is a very successful cleaning technique for removal of particles on photomasks, but also causes a relatively high amount of damage to the fragile EUV photomasks thin film structures. Though it is believed that acoustic cavitation is the primary phenomenon responsible for cleaning as well as pattern damage, a fundamental picture of the acoustic cavitation mechanisms in play during megasonic cleaning has not yet clearly emerged. In this study, we characterize the role of acoustic cavitation in megasonic cleaning by examining the effects of acoustic power densities, cleaning solution properties, and dissolved gas content on cavitation via experiments and molecular dynamics (MD) simulations. MD is an atomistic computation technique capable of modeling atomic-level and nanoscale processes accurately making it well suited to study the effect of cavitation on nano-sized particles and patterns.

Viscoelastic effect on acoustic band gaps in polymer-fluid composites

In this paper, we present a theoretical analysis of the propagation of acoustic waves through elastic and viscoelastic two-dimensional phononic crystal structures. Numerical calculations of transmission spectra are conducted by extending the finite-difference-time-domain method to account for linear viscoelastic materials with time-dependent moduli. We study a phononic crystal constituted of a square array of cylindrical air inclusions in a solid viscoelastic matrix. The elastic properties of the solid are those of a silicone rubber. This system exhibits very wide band gaps in its transmission spectrum that extend to frequencies in the audible range of the spectrum. These gaps are characteristic of fluid matrix/air inclusion systems and result from the very large contrast between the longitudinal and transverse speeds of sound in rubber. By treating the matrix as a viscoelastic medium within the standard linear solid (SLS) model, we demonstrate that viscoelasticity impacts the transmission properties of the rubber/air phononic crystal not only by attenuating the transmitted acoustic waves but also by shifting the passing bands frequencies toward lower values. The ranges of frequencies exhibiting attenuation or frequency shift are determined by the value of the relaxation time in the SLS model. We show that viscoelasticity can be used to decrease the frequency of pass bands (and consequently stop bands) in viscoelastic/air phononic crystals.