Investigation of selective sensing of a diamine for aldehyde by experimental and simulation studies

An organic molecule-o-phenylene diamine (OPD)-is selected as an aldehyde sensing material. It is studied for selectivity to aldehyde vapours both by experiment and simulation. A chemiresistor based sensor for detection of aldehyde vapours is fabricated. An o-phenylene diamine-carbon black composite is used as the sensing element. The amine groups in the OPD would interact with the carbonyl groups of the aldehydes. The selectivity and cross-sensitivity of the OPD-CB sensor to VOCs aldehyde, ketone and alcohol-are studied. The sensor shows good response to aldehydes compared to other VOCs. The higher response for aldehydes is attributed to the interaction of the carbonyl oxygen of aldehydes with-NH2 groups of OPD. The surface morphology of the sensing element is studied by scanning electron microscopy. The OPD-CB sensor is responsive to 10 ppm of formaldehyde. The interaction of the VOCs with the OPD-CB nanocomposite is investigated by molecular dynamics studies. The interaction energies of the analyte with the OPD-CB nanocomposite were calculated. It is observed that the interaction energies for aldehydes are higher than those for other analytes. Thus the OPD-CB sensor shows selectivity to aldehydes. The simulated radial distribution function is calculated for the O-H pair of analyte and OPD which further supports the finding that the amine groups are involved in the interaction. These results suggest that it is important and easy to identify appropriate sensing materials based on the understanding of analyte interaction properties.

Simulation study of a two-stage adsorber system

The present study simulates a two-stage silica gel + water adsorption desalination (AD) and chiller system. The adsorber system thermally compresses the low pressure steam generated in the evaporator to the condenser pressure in two stages. Unlike a standalone adsorption chiller unit which operates in a closed cycle the present system is an open cycle wherein the condensed desalinated water is not fed back to the evaporator. The mathematical relations formulated in the current study are based on conservation of mass and energy along with isotherm relation and kinetics for RD-type silica gel + water pair. Various constitutive relations for each component namely the evaporator, adsorber and condenser are integrated in the model. The dynamics of heat exchanger are modeled using LMTD method, and LDF model is used to predict the dynamic characteristic of the adsorber bed. The system performance indicators namely, specific cooling capacity (SCC), specific daily water production (SDWP) and coefficient of performance (COP) are used as objective functions to optimize the system. The novelty of the present work is in introduction of inter-stage pressure as a new parameter for optimizing the two-stage operation of AD chiller system. (C) 2014 Elsevier Ltd. All rights reserved.

Simultaneous Perturbation Newton Algorithms for Simulation Optimization

We present a new Hessian estimator based on the simultaneous perturbation procedure, that requires three system simulations regardless of the parameter dimension. We then present two Newton-based simulation optimization algorithms that incorporate this Hessian estimator. The two algorithms differ primarily in the manner in which the Hessian estimate is used. Both our algorithms do not compute the inverse Hessian explicitly, thereby saving on computational effort. While our first algorithm directly obtains the product of the inverse Hessian with the gradient of the objective, our second algorithm makes use of the Sherman-Morrison matrix inversion lemma to recursively estimate the inverse Hessian. We provide proofs of convergence for both our algorithms. Next, we consider an interesting application of our algorithms on a problem of road traffic control. Our algorithms are seen to exhibit better performance than two Newton algorithms from a recent prior work.

Probabilistic stress variation studies on composite single lap joint using Monte Carlo simulation

The work presented in this paper involves the stochastic finite element analysis of composite-epoxy adhesive lap joints using Monte Carlo simulation. A set of composite adhesive lap joints were prepared and loaded till failure to obtain their strength. The peel and shear strain in the bond line region at different levels of load were obtained using digital image correlation (DIC). The corresponding stresses were computed assuming a plane strain condition. The finite element model was verified by comparing the numerical and experimental stresses. The stresses exhibited a similar behavior and a good correlation was obtained. Further, the finite element model was used to perform the stochastic analysis using Monte Carlo simulation. The parameters influencing stress distribution were provided as a random input variable and the resulting probabilistic variation of maximum peel and shear stresses were studied. It was found that the adhesive modulus and bond line thickness had significant influence on the maximum stress variation. While the adherend thickness had a major influence, the effect of variation in longitudinal and shear modulus on the stresses was found to be little. (C) 2014 Elsevier Ltd. All rights reserved.

Performance Analysis of Space-Shift Keying in Decode-and-Forward Multihop MIMO Networks

In this paper, space-shift keying (SSK) is considered for multihop multiple-input-multiple-output (MIMO) networks. In SSK, only one among n(s) = 2(m) available transmit antennas, chosen on the basis of m information bits, is activated during transmission. We consider two different systems of multihop co-operation, where each node has multiple antennas and employs SSK. In system I, a multihop diversity relaying scheme is considered. In system II, a multihop multibranch relaying scheme is considered. In both systems, we adopt decode-and-forward (DF) relaying, where each relay forwards the signal only when it correctly decodes. We analyze the end-to-end bit error rate (BER) and diversity order of both the systems with SSK. For binary SSK (n(s) = 2), our analytical BER expression is exact, and our numerical results show that the BERs evaluated through the analytical expression overlap with those obtained through Monte Carlo simulations. For nonbinary SSK (n(s) > 2), we derive an approximate BER expression, where the analytically evaluated BER results closely follow the simulated BER results. We show the comparison of the BERs of SSK and conventional phase-shift keying (PSK) and also show the instances where SSK outperforms PSK. We also present the diversity analyses for SSK in systems I and II, which predict the achievable diversity orders as a function of system parameters.

SIMULATION STUDY OF THE ADSORPTION DYNAMICS OF CYLINDRICAL SILICA GEL PARTICLES

The paper presents a simulation study of loose cylindrically shaped particles packed within a copper plate and aluminum fins. The model presented solves coupled heat and mass transfer equations using the finite volume method based on ANSY S FLUENT medium. Three different arrangements of cylindrical particles are considered. The model is validated with experimental data. It is found that the arrangements which represented monolayer configurations are only marginally better in heat transfer and uptake efficiency than the tri-layer configuration in the presence of fins. However, there is an appreciable difference in the uptake curve between monoand tri-layer configurations in the absence of fins. Finally, it is found that the fin pitch also plays an important role in determining the time constant for the adsorber design.

Simulation studies on the performance of thermoacoustic prime movers and refrigerator

The prime movers and refrigerators based on thermoacoustics have gained considerable importance toward practical applications in view of the absence of moving components, reasonable efficiency, use of environmental friendly working fluids, etc. Devices such as twin Standing Wave ThermoAcoustic Prime Mover (SWTAPM), Traveling Wave ThermoAcoustic Prime Mover (TWTAPM) and thermoacoustically driven Standing Wave ThermoAcoustic Refrigerator (SWTAR) have been studied by researchers. The numerical modeling and simulation play a vital role in their development. In our efforts to build the above thermoacoustic systems, we have carried out numerical analysis using the procedures of CFD on the above systems. The results of the analysis are compared with those of DeltaEC (freeware from LANL, USA) simulations and the experimental results wherever possible. For the CFD analysis commercial code Fluent 6.3.26 has been used along with the necessary boundary conditions for different working fluids at various average pressures. The results of simulation indicate that choice of the working fluid and the average pressure are critical to the performance of the above thermoacoustic devices. Also it is observed that the predictions through the CFD analysis are closer to the experimental results in most cases, compared to those of DeltaEC simulations. (C) 2015 Elsevier Ltd. All rights reserved.

Secure Compute-and-Forward in a Bidirectional Relay

We consider the basic bidirectional relaying problem, in which two users in a wireless network wish to exchange messages through an intermediate relay node. In the compute-and-forward strategy, the relay computes a function of the two messages using the naturally occurring sum of symbols simultaneously transmitted by user nodes in a Gaussian multiple-access channel (MAC), and the computed function value is forwarded to the user nodes in an ensuing broadcast phase. In this paper, we study the problem under an additional security constraint, which requires that each user's message be kept secure from the relay. We consider two types of security constraints: 1) perfect secrecy, in which the MAC channel output seen by the relay is independent of each user's message and 2) strong secrecy, which is a form of asymptotic independence. We propose a coding scheme based on nested lattices, the main feature of which is that given a pair of nested lattices that satisfy certain goodness properties, we can explicitly specify probability distributions for randomization at the encoders to achieve the desired security criteria. In particular, our coding scheme guarantees perfect or strong secrecy even in the absence of channel noise. The noise in the channel only affects reliability of computation at the relay, and for Gaussian noise, we derive achievable rates for reliable and secure computation. We also present an application of our methods to the multihop line network in which a source needs to transmit messages to a destination through a series of intermediate relays.

Two-dimensional homogeneous isotropic fluid turbulence with polymer additives

We carry out an extensive and high-resolution direct numerical simulation of homogeneous, isotropic turbulence in two-dimensional fluid films with air-drag-induced friction and with polymer additives. Our study reveals that the polymers (a) reduce the total fluid energy, enstrophy, and palinstrophy; (b) modify the fluid energy spectrum in both inverse-and forward-cascade regimes; (c) reduce small-scale intermittency; (d) suppress regions of high vorticity and strain rate; and (e) stretch in strain-dominated regions. We compare our results with earlier experimental studies and propose new experiments.

``Conformational Simulation'' of Sulfamethizole by Molecular Complexation and Insights from Charge Density Analysis: Role of Intramolecular S center dot center dot center dot O Chalcogen Bonding

Intramolecular S center dot center dot center dot O chalcogen bonding and its potential to lock molecular conformation have been examined in the crystal forms of sulfamethizole, a sulfonamide antibiotic. Molecular complexes of sulfamethizole, including salts and cocrystal, have been synthesized, and their crystal structures were analyzed in order to examine the possible conformational preferences of the molecule in various ionic states and supramolecular environments (neutral/cocrystal, anionic salt, and cationic salt forms). The electrostatic potential mapped on Hirshfeld surfaces generated for these crystal forms provides insights into the possible binding modes of the drug in different environments. Further, the observed conformation locking feature has been rationalized in terms of the experimental charge density features of the intramolecular S center dot center dot O chalcogen bonding in sulfamethizole. The study quantitatively illustrates and rationalizes an intriguing case of a local minimum of molecular conformation being exclusively preferred over the global minimum, as it facilitates more efficient intermolecular interactions in a supramolecular environment.

A literature survey on the real-time computational simulation of biological organs

This paper lists some references that could in some way be relevant in the context of the real-time computational simulation of biological organs, the research area being defined in a very broad sense. This paper contains 198 references.

Simulation studies on Performance parameters of a TPC Polarimeter

X-ray polarimeters based on Time Projection Chamber (TPC) geometry are currently being studied and developed to make sensitive measurement of polarization in 2-10keV energy range. TPC soft X-ray polarimeters exploit the fact that emission direction of the photoelectron ejected via photoelectric effect in a gas proportional counter carries the information of the polarization of the incident X-ray photon. Operating parameters such as pressure, drift field and drift-gap affect the performance of a TPC polarimeter. Simulations presented here showcase the effect of these operating parameters on the modulation factor of the TPC polarimeter. Models of Garfield are used to study photoelectron interaction in gas and drift of electron cloud towards Gas Electron Multiplier (GEM). The emission direction is reconstructed from the image and modulation factor is computed. Our study has shown that Ne/DME (50/50) at lower pressure and drift field can be used for a TPC polarimeter with modulation factor of 50-65%.

MIMO Decode-and-Forward Relay Beamforming for Secrecy with Cooperative Jamming

In this paper, we consider decode-and-forward (DF) relay beamforming for secrecy with cooperative jamming (CJ) in the presence of multiple eavesdroppers. The communication between a source-destination pair is aided by a multiple-input multiple-output (MIMO) relay. The source has one transmit antenna and the destination and eavesdroppers have one receive antenna each. The source and the MIMO relay are constrained with powers P-S and P-R, respectively. We relax the rank-1 constraint on the signal beamforming matrix and transform the secrecy rate max-min optimization problem to a single maximization problem, which is solved by semidefinite programming techniques. We obtain the optimum source power, signal relay weights, and jamming covariance matrix. We show that the solution of the rank-relaxed optimization problem has rank-1. Numerical results show that CJ can improve the secrecy rate.

MIMO Decode-and-Forward Relay Beamforming for Secrecy with Cooperative Jamming

In this paper, we consider decode-and-forward (DF) relay beamforming for secrecy with cooperative jamming (CJ) in the presence of multiple eavesdroppers. The communication between a source-destination pair is aided by a multiple-input multiple-output (MIMO) relay. The source has one transmit antenna and the destination and eavesdroppers have one receive antenna each. The source and the MIMO relay are constrained with powers P-S and P-R, respectively. We relax the rank-1 constraint on the signal beamforming matrix and transform the secrecy rate max-min optimization problem to a single maximization problem, which is solved by semidefinite programming techniques. We obtain the optimum source power, signal relay weights, and jamming covariance matrix. We show that the solution of the rank-relaxed optimization problem has rank-1. Numerical results show that CJ can improve the secrecy rate.

Relay Selection with Channel Probing in Sleep-Wake Cycling Wireless Sensor Networks

In geographical forwarding of packets in a large wireless sensor network (WSN) with sleep-wake cycling nodes, we are interested in the local decision problem faced by a node that has ``custody'' of a packet and has to choose one among a set of next-hop relay nodes to forward the packet toward the sink. Each relay is associated with a ``reward'' that summarizes the benefit of forwarding the packet through that relay. We seek a solution to this local problem, the idea being that such a solution, if adopted by every node, could provide a reasonable heuristic for the end-to-end forwarding problem. Toward this end, we propose a local relay selection problem consisting of a forwarding node and a collection of relay nodes, with the relays waking up sequentially at random times. At each relay wake-up instant, the forwarder can choose to probe a relay to learn its reward value, based on which the forwarder can then decide whether to stop (and forward its packet to the chosen relay) or to continue to wait for further relays to wake up. The forwarder's objective is to select a relay so as to minimize a combination of waiting delay, reward, and probing cost. The local decision problem can be considered as a variant of the asset selling problem studied in the operations research literature. We formulate the local problem as a Markov decision process (MDP) and characterize the solution in terms of stopping sets and probing sets. We provide results illustrating the structure of the stopping sets, namely, the (lower bound) threshold and the stage independence properties. Regarding the probing sets, we make an interesting conjecture that these sets are characterized by upper bounds. Through simulation experiments, we provide valuable insights into the performance of the optimal local forwarding and its use as an end-to-end forwarding heuristic.