Stochastic analysis of epidemics on adaptive time varying networks

Many studies investigating the effect of human social connectivity structures (networks) and human behavioral adaptations on the spread of infectious diseases have assumed either a static connectivity structure or a network which adapts itself in response to the epidemic (adaptive networks). However, human social connections are inherently dynamic or time varying. Furthermore, the spread of many infectious diseases occur on a time scale comparable to the time scale of the evolving network structure. Here we aim to quantify the effect of human behavioral adaptations on the spread of asymptomatic infectious diseases on time varying networks. We perform a full stochastic analysis using a continuous time Markov chain approach for calculating the outbreak probability, mean epidemic duration, epidemic reemergence probability, etc. Additionally, we use mean-field theory for calculating epidemic thresholds. Theoretical predictions are verified using extensive simulations. Our studies have uncovered the existence of an ``adaptive threshold,'' i.e., when the ratio of susceptibility (or infectivity) rate to recovery rate is below the threshold value, adaptive behavior can prevent the epidemic. However, if it is above the threshold, no amount of behavioral adaptations can prevent the epidemic. Our analyses suggest that the interaction patterns of the infected population play a major role in sustaining the epidemic. Our results have implications on epidemic containment policies, as awareness campaigns and human behavioral responses can be effective only if the interaction levels of the infected populace are kept in check.

Novel procedure for the estimation of swelling pressures of compacted bentonites based on diffuse double layer theory

Bentonite clays are proven to be attractive as buffer and backfill material in high-level nuclear waste repositories around the world. A quick estimation of swelling pressures of the compacted bentonites for different clay-water-electrolyte interactions is essential in the design of buffer and backfill materials. The theoretical studies on the swelling behavior of bentonites are based on diffuse double layer (DDL) theory. To establish theoretical relationship between void ratio and swelling pressure (e versus P), evaluation of elliptic integral and inverse analysis are unavoidable. In this paper, a novel procedure is presented to establish theoretical relationship of e versus P based on the Gouy-Chapman method. The proposed procedure establishes a unique relationship between electric potentials of interacting and non-interacting diffuse clay-water-electrolyte systems. A procedure is, thus, proposed to deduce the relation between swelling pressures and void ratio from the established relation between electric potentials. This approach is simple and alleviates the need for elliptic integral evaluation and also the inverse analysis. Further, application of the proposed approach to estimate swelling pressures of four compacted bentonites, for example, MX 80, Febex, Montigel and Kunigel V1, at different dry densities, shows that the method is very simple and predicts solutions with very good accuracy. Moreover, the proposed procedure provides continuous distributions of e versus P and thus it is computationally efficient when compared with the existing techniques.

Performance Analysis of Strained Monolayer MoS2 MOSFET

We present a computational study on the impact of tensile/compressive uniaxial (epsilon(xx)) and biaxial (epsilon(xx) = epsilon(yy)) strain on monolayer MoS2, n-, and p-MOSFETs. The material properties like band structure, carrier effective mass, and the multiband Hamiltonian of the channel are evaluated using the density functional theory. Using these parameters, self-consistent Poisson-Schrodinger solution under the nonequilibrium Green's function formalism is carried out to simulate the MOS device characteristics. 1.75% uniaxial tensile strain is found to provide a minor (6%) ON current improvement for the n-MOSFET, whereas same amount of biaxial tensile strain is found to considerably improve the p-MOSFET ON currents by 2-3 times. Compressive strain, however, degrades both n-MOS and p-MOS devices performance. It is also observed that the improvement in p-MOSFET can be attained only when the channel material becomes indirect gap in nature. We further study the performance degradation in the quasi-ballistic long-channel regime using a projected current method.

Analysis of the degrees-of-freedom of spatial parallel manipulators in regular and singular configurations

This paper presents a study of the nature of the degrees-of-freedom of spatial manipulators based on the concept of partition of degrees-of-freedom. In particular, the partitioning of degrees-of-freedom is studied in five lower-mobility spatial parallel manipulators possessing different combinations of degrees-of-freedom. An extension of the existing theory is introduced so as to analyse the nature of the gained degree(s)-of-freedom at a gain-type singularity. The gain of one- and two-degrees-of-freedom is analysed in several well-studied, as well as newly developed manipulators. The formulations also present a basis for the analysis of the velocity kinematics of manipulators of any architecture. (C) 2013 Elsevier Ltd. All rights reserved.

Energy Hyperspace for Stacking Interaction in AU/AU Dinucleotide Step: Dispersion-Corrected Density Functional Theory Study

Double helical structures of DNA and RNA are mostly determined by base pair stacking interactions, which give them the base sequence-directed features, such as small roll values for the purine-pyrimidine steps. Earlier attempts to characterize stacking interactions were mostly restricted to calculations on fiber diffraction geometries or optimized structure using ab initio calculations lacking variation in geometry to comment on rather unusual large roll values observed in AU/AU base pair step in crystal structures of RNA double helices. We have generated stacking energy hyperspace by modeling geometries with variations along the important degrees of freedom, roll, and slide, which were chosen via statistical analysis as maximally sequence dependent. Corresponding energy contours were constructed by several quantum chemical methods including dispersion corrections. This analysis established the most suitable methods for stacked base pair systems despite the limitation imparted by number of atom in a base pair step to employ very high level of theory. All the methods predict negative roll value and near-zero slide to be most favorable for the purine-pyrimidine steps, in agreement with Calladine's steric clash based rule. Successive base pairs in RNA are always linked by sugar-phosphate backbone with C3-endo sugars and this demands C1-C1 distance of about 5.4 angstrom along the chains. Consideration of an energy penalty term for deviation of C1-C1 distance from the mean value, to the recent DFT-D functionals, specifically B97X-D appears to predict reliable energy contour for AU/AU step. Such distance-based penalty improves energy contours for the other purine-pyrimidine sequences also. (c) 2013 Wiley Periodicals, Inc. Biopolymers 101: 107-120, 2014.

Performance analysis of boron nitride embedded armchair graphene nanoribbon metal-oxide-semiconductor field effect transistor with Stone Wales defects

We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of width similar to 5 nm, the simulated ON current is found to be in the range of 265 mu A-280 mu A with an ON/OFF ratio 7.1 x 10(6)-7.4 x 10(6) for a V-DD = 0.68 V corresponding to 10 nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%. (C) 2014 AIP Publishing LLC.

Curvature based mobility analysis and form closure of smooth planar curves with multiple contacts

This paper presents a simple second-order, curvature based mobility analysis of planar curves in contact. The underlying theory deals with penetration and separation of curves with multiple contacts, based on relative configuration of osculating circles at points of contact for a second-order rotation about each point of the plane. Geometric and analytical treatment of mobility analysis is presented for generic as well as special contact geometries. For objects with a single contact, partitioning of the plane into four types of mobility regions has been shown. Using point based composition operations based on dual-number matrices, analysis has been extended to computationally handle multiple contacts scenario. A novel color coded directed line has been proposed to capture the contact scenario. Multiple contacts mobility is obtained through intersection of the mobility half-spaces. It is derived that mobility region comprises a pair of unbounded or a single bounded convex polygon. The theory has been used for analysis and synthesis of form closure configurations, revolute and prismatic kinematic pairs. (C) 2013 Elsevier Ltd. All rights reserved.

Wave propagation analysis in laminated composite plates with transverse cracks using the wavelet spectral finite element method

This paper presents a newly developed wavelet spectral finite element (WFSE) model to analyze wave propagation in anisotropic composite laminate with a transverse surface crack penetrating part-through the thickness. The WSFE formulation of the composite laminate, which is based on the first-order shear deformation theory, produces accurate and computationally efficient results for high frequency wave motion. Transverse crack is modeled in wavenumber-frequency domain by introducing bending flexibility of the plate along crack edge. Results for tone burst and impulse excitations show excellent agreement with conventional finite element analysis in Abaqus (R). Problems with multiple cracks are modeled by assembling a number of spectral elements with cracks in frequency-wavenumber domain. Results show partial reflection of the excited wave due to crack at time instances consistent with crack locations. (C) 2014 Elsevier B.V. All rights reserved.

Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis

We present comparative analysis of microscopic mechanisms relevant to plastic deformation of the face-centered cubic (FCC) metals Al, Cu, and Ni, through determination of the temperature-dependent free energies of intrinsic and unstable stacking faults along 1 (1) over bar 0] and 1 (2) over bar 1] on the (1 1 1) plane using first-principles density-functional-theory-based calculations. We show that vibrational contribution results in significant decrease in the free energy of barriers and intrinsic stacking faults (ISFs) of Al, Cu, and Ni with temperature, confirming an important role of thermal fluctuations in the stability of stacking faults (SFs) and deformation at elevated temperatures. In contrast to Al and Ni, the vibrational spectrum of the unstable stacking fault (USF1 (2) over bar 1]) in Cu reveals structural instabilities, indicating that the energy barrier (gamma(usf)) along the (1 1 1)1 (2) over bar 1] slip system in Cu, determined by typical first-principles calculations, is an overestimate, and its commonly used interpretation as the energy release rate needed for dislocation nucleation, as proposed by Rice (1992 J. Mech. Phys. Solids 40 239), should be taken with caution.

Analysis of cracked and un-cracked semicircular rings under symmetric loading

Edge cracked specimens have been widely utilized for fracture testing. Edge cracked semicircular disk (ECSD) specimen has now been well characterized with regard to its form factor and weight function. This paper presents a modified semicircular ring version of this specimen to enhance the form factor in general while retaining other desirable features. The efficacy of the modified design is proved by combining theory of elasticity solutions with finite element results to arrive at the optimum design geometry. New insights emerging from this work are used to theoretically re-examine the arch-tension and the four-point bend specimens. (C) 2014 Elsevier Ltd. All rights reserved.

Large deformation dynamic finite element analysis of delaminated composite plates using contact-impact conditions

A new C-0 composite plate finite element based on Reddy's third order theory is used for large deformation dynamic analysis of delaminated composite plates. The inter-laminar contact is modeled with an augmented Lagrangian approach. Numerical results show that the widely used ``unconditionally stable'' beta-Newmark method presents instability problems in the transient simulation of delaminated composite plate structures with large deformation. To overcome this instability issue, an energy and momentum conserving composite implicit time integration scheme presented by Bathe and Baig is used. It is found that a proper selection of the penalty parameter is very crucial in the contact simulation. (C) 2014 Elsevier Ltd. All rights reserved.

Photoluminescence, photocatalysis and Judd-Ofelt analysis of Eu3+-activated layered BiOCl phosphors

Eu3+-activated layered BiOCl phosphors were synthesized by the conventional solid-state method at relatively low temperature and shorter duration (400 degrees C for 1 h). All the samples were crystallized in the tetragonal structure with the space group P4/nmm (no. 129). Field emission scanning electron microscopy (FE-SEM) studies confirmed the plate-like morphology. Photoluminescence spectra exhibit characteristic luminescent D-5(0) -> F-7(J) (J = 0-4) intra-4f shell Eu3+ ion transitions. The electric dipole transition located at 620 nm (D-5(0) -> F-7(2)) was stronger than the magnetic dipole transition located at 594 nm (D-5(0) -> F-7(1)). The evaluated Commission International de l'Eclairage (CIE) color coordinates of Eu3+-activated BiOCl phosphors were close to the commercial Y2O3:Eu3+ and Y2O2S:Eu3+ red phosphors. Intensity parameters (Omega(2), Omega(4)) and various radiative properties such as transition probability (A(tot)), radiative lifetime (tau(rad)), stimulated emission cross-section (sigma(e)), gain bandwidth (sigma(e) x Delta lambda(eff)) and optical gain (sigma(e) x tau(rad)) were calculated using the Judd-Ofelt theory. The experimental decay curves of the D-5(0) level in Eu3+-activated BiOCl have a single exponential profile. In comparison with other Eu3+ doped materials, Eu3+-activated BiOCl phosphors have a long lifetime (tau(exp)), low non-radiative relaxation rate (W-NR), high quantum efficiency (eta) and better optical gain (sigma(e) x tau(rad)). The determined radiative properties revealed the usefulness of Eu3+-activated BiOCl in developing red lasers as well as optical display devices. Further, these samples showed efficient photocatalytic activity for the degradation of rhodamine B (RhB) dye under visible light irradiation. These photocatalysts are useful for the removal of toxic and non-biodegradable organic pollutants in water.

Wave propagation analysis in adhesively bonded composite joints using the wavelet spectral finite element method

A wavelet spectral finite element (WSFE) model is developed for studying transient dynamics and wave propagation in adhesively bonded composite joints. The adherands are formulated as shear deformable beams using the first order shear deformation theory (FSDT) to obtain accurate results for high frequency wave propagation. Equations of motion governing wave motion in the bonded beams are derived using Hamilton's principle. The adhesive layer is modeled as a line of continuously distributed tension/compression and shear springs. Daubechies compactly supported wavelet scaling functions are used to transform the governing partial differential equations from time domain to frequency domain. The dynamic stiffness matrix is derived under the spectral finite element framework relating the nodal forces and displacements in the transformed frequency domain. Time domain results for wave propagation in a lap joint are validated with conventional finite element simulations using Abaqus. Frequency domain spectrum and dispersion relation results are presented and discussed. The developed WSFE model yields efficient and accurate analysis of wave propagation in adhesively-bonded composite joints. (C) 2014 Elsevier Ltd. All rights reserved.

Synthesis of Eu3+-activated BiOF and BiOBr phosphors: photoluminescence, Judd-Ofelt analysis and photocatalytic properties

A series of Bi1-xEuxOX (X = F and Br; x = 0, 0.01, 0.03 and 0.05) phosphors were synthesized at relatively low temperature and short duration (500 degrees C, 1 h). Rietveld refinement results verified that all the compounds were crystallized in the tetragonal structure with space group P4/nmm (no. 129). Photoluminescence spectra exhibit characteristic luminescence D-5(0) -> F-7(J) (J = 0-4) intra-4f shell Eu3+ ion transitions. The magnetic dipole (D-5(0) -> F-7(1)) transition dominates the emission of BiOF:Eu3+, while the electric dipole (D-5(0) -> F-7(2)) peak was stronger in BiOBr:Eu3+ phosphors. The evaluated CIE color coordinates for Bi0.95Eu0.05OBr (0.632, 0.358) are close to the commercial Y2O3:Eu3+ (0.645, 0.347) and Y2O2S:Eu3+ (0.647, 0.343) red phosphors. Intensity parameters (Omega(2), Omega(4)) and various radiative properties such as transition rates (A), branching ratios (beta), stimulated emission cross-section (sigma(e)), gain bandwidth (sigma(e) x Delta lambda(eff)) and optical gain (sigma(e) x tau) were calculated using the Judd-Ofelt theory. It was observed that BiOBr:Eu3+ phosphors have a long lifetime (tau) and better optical gain (sigma(e) x tau) as compared to reported Eu3+ doped materials. Furthermore, these compounds exhibit excellent photocatalytic activity for the degradation of rhodamine B dye under visible light irradiation. The determined radiative properties and photocatalytic results revealed that BiOBr:Eu3+ phosphors have potential applications in energy and environmental remedies, such as to develop red phosphors for white light-emitting diodes, red lasers and to remove toxic organic industrial effluents.

Effect of Pt doping on the gas sensing properties of porous chromium oxide films through a kinetic response analysis approach

The effect of doping trace amounts of noblemetals (Pt) on the gas sensing properties of chromium oxide thin films, is studied. The sensors are fabricated by depositing chromium oxide films on a glass substrate using a modified spray pyrolysis technique and characterized using X-ray diffraction, scanning electron microscopy, transmission electron microscopy and X-ray photoelectron spectroscopy. The films are porous and nanocrystalline with an average crystallite size of similar to 30 nm. The typical p-type conductivity arises due to the presence of Cr vacancies, formed as a result of Cr non-stoichiometry, which is found to vary upon Pt doping. In order to analyze the effect of doping on the gas sensing properties, we have adopted a kinetic response analysis approach, which is based on Langmuir Adsorption isotherm (LA) theory. The sensor response is analyzed with equations obtained from LA theory and time constants as well as energies of adsorption-desorption are evaluated. It is seen that, Pt doping lowers the Schottky barrier height of the metal oxide semiconductor sensor from 222 meV to 172 meV. Subsequently the reduction in adsorption and desorption energies led to enhancement in sensor response and improvement in the kinetics of the sensor response i.e. the response time as well as recovery times of the sensor.