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.

``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.

Understanding Medical Device Patenting and Clinical Trials for Product Leadership

Unmet clinical needs remain the primary driving force for innovations in medical devices. While appropriate mechanisms to protect these innovative outcomes are essential, the performance of clinical trials to ensure safety is also mandated before the invention is ready for public use. Literature explaining the relationship between patenting activities and clinical trials of medical devices is scarce. Linking patent ownership to clinical trials may imply product leadership and value chain control. In this paper, we use patent data from Indian Patent Office (IPO), PCT, and data from Clinical Trials Registry of India (CTRI) to identify whether patent assignees have any role in leading as primary sponsors of clinical trials. A total of 42 primary sponsors are identified from the CTRI database in India. Number of patents awarded to these primary sponsors in the particular medical device, total number of patents awarded to the primary sponsor in all technologies, total number of patents in the specific medical device technology provides an indication of leadership and control in the value chain.

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%.

Drift parameters optimization of a TPC polarimeter: a simulation study

Time Projection Chamber (TPC) based X-ray polarimeters using Gas Electron Multiplier (GEM) are currently being developed to make sensitive measurement of polarization in 2-10 keV energy range. The emission direction of the photoelectron ejected via photoelectric effect carries the information of the polarization of the incident X-ray photon. Performance of a gas based polarimeter is affected by the operating drift parameters such as gas pressure, drift field and drift-gap. We present simulation studies carried out in order to understand the effect of these operating parameters on the modulation factor of a TPC polarimeter. Models of Garfield are used to study photoelectron interaction in gas and drift of electron cloud towards GEM. Our study is aimed at achieving higher modulation factors by optimizing drift parameters. Study has shown that Ne/DME (50/50) at lower pressure and drift field can lead to desired performance of a TPC polarimeter.

MODELING AND SIMULATION OF A THREE-WHEELED MOBILE ROBOT ON UNEVEN TERRAINS WITH TWO-DEGREE-OF-FREEDOM SUSPENSION MECHANISMS

A wheeled mobile robot (WMR) will move on an uneven terrain without slip if its torus-shaped wheels tilt in a lateral direction. An independent two degree-of-freedom (DOF) suspension is required to maintain contact with uneven terrain and for lateral tilting. This article deals with the modeling and simulation of a three-wheeled mobile robot with torus-shaped wheels and four novel two-DOF suspension mechanism concepts. Simulations are performed on an uneven terrain for three representative pathsa straight line, a circular, and an S'-shaped path. Simulations show that a novel concept using double four-bar mechanism performs better than the other three concepts.

Experimentally validated Raman Monte Carlo simulation for a cuboid object to obtain Raman spectroscopic signatures for hidden material

In conventional Raman spectroscopic measurements of liquids or surfaces the preferred geometry for detection of the Raman signal is the backscattering (or reflection) mode. For non-transparent layered materials, sub-surface Raman signals have been retrieved using spatially offset Raman spectroscopy (SORS), usually with light collection in the same plane as the point of excitation. However, as a result of multiple scattering in a turbid medium, Raman photons will be emitted in all directions. In this study, Monte Carlo simulations for a three-dimensional layered sample with finite geometry have been performed to confirm the detectability of Raman signals at all angles and at all sides of the object. We considered a non-transparent cuboid container (high density polyethylene) with explosive material (ammonium nitrate) inside. The simulation results were validated with experimental Raman intensities. Monte Carlo simulation results reveal that the ratio of sub-surface to surface signals improves at geometries other than backscattering. In addition, we demonstrate through simulations the effects of the absorption and scattering coefficients of the layers, and that of the diameter of the excitation beam. The advantage of collecting light from all possible 4 angles, over other collection modes, is that this technique is not geometry specific and molecular identification of layers underneath non-transparent surfaces can be obtained with minimal interference from the surface layer. To what extent all sides of the object will contribute to the total signal will depend on the absorption and scattering coefficients and the physical dimensions. Copyright (c) 2015 John Wiley & Sons, Ltd.

A mobile robot with a two-degree-of-freedom suspension for traversing uneven terrain with minimal slip: Modeling, simulation and experiments

It is known in literature that a wheeled mobile robot (WMR) with fixed length axle will slip on an uneven terrain. One way to avoid wheel slip is to use a torus-shaped wheel with lateral tilt capability which allows the distance between the wheel-ground contact points to change even with a fixed length axle. Such an arrangement needs a two degree-of-freedom (DOF) suspension for the vertical and lateral tilting motion of the wheel. In this paper modeling, simulation, design and experimentation with a three-wheeled mobile robot, with torus-shaped wheels and a novel two DOF suspension allowing independent lateral tilt and vertical motion, is presented. The suspension is based on a four-bar mechanism and is called the double four-bar (D4Bar) suspension. Numerical simulations show that the three-wheeled mobile robot can traverse uneven terrain with low wheel slip. Experiments with a prototype three-wheeled mobile robot moving on a constructed uneven terrain along a straight line, a circular arc and a path representing a lane change, also illustrate the low slip capability of the three-wheeled mobile robot with the D4Bar suspension. (C) 2015 Elsevier Ltd. All rights reserved.

Lower Bound Axisymmetric Limit Analysis Using Drucker-Prager Yield Cone and Simulation with Mohr-Coulomb Pyramid

This paper presents a lower bound limit analysis approach for solving an axisymmetric stability problem by using the Drucker-Prager (D-P) yield cone in conjunction with finite elements and nonlinear optimization. In principal stress space, the tip of the yield cone has been smoothened by applying the hyperbolic approximation. The nonlinear optimization has been performed by employing an interior point method based on the logarithmic barrier function. A new proposal has also been given to simulate the D-P yield cone with the Mohr-Coulomb hexagonal yield pyramid. For the sake of illustration, bearing capacity factors N-c, N-q and N-gamma have been computed, as a function of phi, both for smooth and rough circular foundations. The results obtained from the analysis compare quite well with the solutions reported from literature.

Simulation of Effective Thermal Conductivity of Metal Hydride Packed Beds

Several mathematical models are available for estimation of effective thermal conductivity of nonreactive packed beds. Keeping in view the salient differences between metal hydride beds in which chemisorption of hydrogen takes place and conventional nonreactive packed beds, modified models are proposed here to predict the effective thermal conductivity. Variation in properties such as solid thermal conductivity and porosity during hydrogen absorption and desorption processes are incorporated. These extended models have been applied to simulate the effective thermal conductivity of the MmNi(4.5)Al(0.5) hydride bed and are compared with the experimental results. Applicability of the extended models for estimation of the effective thermal conductivity at different operating conditions such as pressure, temperature, and hydrogen concentration is discussed.

Computationally efficient models for simulation of non-ideal DC-DC converters operating in continuous and discontinuous conduction modes

This paper discusses dynamic modeling of non-isolated DC-DC converters (buck, boost and buck-boost) under continuous and discontinuous modes of operation. Three types of models are presented for each converter, namely, switching model, average model and harmonic model. These models include significant non-idealities of the converters. The switching model gives the instantaneous currents and voltages of the converter. The average model provides the ripple-free currents and voltages, averaged over a switching cycle. The harmonic model gives the peak to peak values of ripple in currents and voltages. The validity of all these models is established by comparing the simulation results with the experimental results from laboratory prototypes, at different steady state and transient conditions. Simulation based on a combination of average and harmonic models is shown to provide all relevant information as obtained from the switching model, while consuming less computation time than the latter.

Differential dynamics of the serotonin(1A) receptor in membrane bilayers of varying cholesterol content revealed by all atom molecular dynamics simulation

The serotonin(1A) receptor belongs to the superfamily of G protein-coupled receptors (GPCRs) and is a potential drug target in neuropsychiatric disorders. The receptor has been shown to require membrane cholesterol for its organization, dynamics and function. Although recent work suggests a close interaction of cholesterol with the receptor, the structural integrity of the serotonin(1A) receptor in the presence of cholesterol has not been explored. In this work, we have carried out all atom molecular dynamics simulations, totaling to 3s, to analyze the effect of cholesterol on the structure and dynamics of the serotonin(1A) receptor. Our results show that the presence of physiologically relevant concentration of membrane cholesterol alters conformational dynamics of the serotonin(1A) receptor and, on an average lowers conformational fluctuations. Our results show that, in general, transmembrane helix VII is most affected by the absence of membrane cholesterol. These results are in overall agreement with experimental data showing enhancement of GPCR stability in the presence of membrane cholesterol. Our results constitute a molecular level understanding of GPCR-cholesterol interaction, and represent an important step in our overall understanding of GPCR function in health and disease.

New insight into the architecture of oxy-anion pocket in unliganded conformation of GAT domains: A MD-simulation study

Human Guanine Monophosphate Synthetase (hGMPS) converts XMP to GMP, and acts as a bifunctional enzyme with N-terminal ``glutaminase'' (GAT) and C-terminal ``synthetase'' domain. The enzyme is identified as a potential target for anticancer and immunosuppressive therapies. GAT domain of enzyme plays central role in metabolism, and contains conserved catalytic residues Cys104, His190, and Glu192. MD simulation studies on GAT domain suggest that position of oxyanion in unliganded conformation is occupied by one conserved water molecule (W1), which also stabilizes that pocket. This position is occupied by a negatively charged atom of the substrate or ligand in ligand bound crystal structures. In fact, MD simulation study of Ser75 to Val indicates that W1 conserved water molecule is stabilized by Ser75, while Thr152, and His190 also act as anchor residues to maintain appropriate architecture of oxyanion pocket through water mediated H-bond interactions. Possibly, four conserved water molecules stabilize oxyanion hole in unliganded state, but they vacate these positions when the enzyme (hGMPS)-substrate complex is formed. Thus this study not only reveals functionally important role of conserved water molecules in GAT domain, but also highlights essential role of other non-catalytic residues such as Ser75 and Thr152 in this enzymatic domain. The results from this computational study could be of interest to experimental community and provide a testable hypothesis for experimental validation. Conserved sites of water molecules near and at oxyanion hole highlight structural importance of water molecules and suggest a rethink of the conventional definition of chemical geometry of inhibitor binding site.

Atomistic Simulation of Stacked Nucleosome Core Particles: Tail Bridging, the H4 Tail, and Effect of Hydrophobic Forces

We report the first atomistic simulation of two stacked nucleosome core particles (NCPs), with an aim to understand, in molecular detail, how they interact, the effect of salt concentration, and how different histone tails contribute to their interaction, with a special emphasis on the H4 tail, known to have the largest stabilizing effect on the NCP-NCP interaction. We do not observe specific K16-mediated interaction between the H4 tail and the H2A-H2B acidic patch, in contrast with the findings from crystallographic studies, but find that the stacking was stable even in the absence of this interaction. We perform simulations with the H4 tail (partially/completely) removed and find that the region between LYS-16 and LYS-20 of the H4 tail holds special importance in mediating the inter-NCP interaction. Performing similar tail-clipped simulations with the H3 tail removed, we compare the roles of the H3 and H4 tails in maintaining the stacking. We discuss the relevance of our simulation results to the bilayer and other liquid-crystalline phases exhibited by NCPs in vitro and, through an analysis of the histone-histone interface, identify the interactions that could possibly stabilize the inter-NCP interaction in these columnar mesophases. Through the mechanical disruption of the stacked nucleosome system using steered molecular dynamics, we quantify the strength of inter-NCP stacking in the presence and absence of salt. We disrupt the stacking at some specific sites of internucleosomal tail-DNA contact and perform a comparative quantification of the binding strengths of various tails in stabilizing the stacking. We also examine how hydrophobic interactions may contribute to the overall stability of the stacking and find a marked difference in the role of hydrophobic forces as compared with electrostatic forces in determining the stability of the stacked nucleosome system.