Structural studies of analgesics and their interactions. XII. Structure and interactions of anti-inflammatory fenamates. A concerted crystallographic and theoretical conformational study

A theoretical conformational analysis of fenamates, which are N-arylated derivatives of anthranilic acid or 2-aminonicotinic acid with different substituents on the aryl (phenyl) group, is reported. The analysis of these analgesics, which are believed to act through the inhibition of prostaglandin biosynthesis, was carried out using semi-empirical potential functions. The results and available crystallographic observations have been critically examined in terms of their relevance to drug action. Crystallographic studies of these drugs and their complexes have revealed that the fenamate molecules share a striking invariant feature, namely, the sixmembered ring bearing the carboxyl group is coplanar with the carboxyl group and the bridging imino group,the coplanarity being stabilized by resonance interactions and an internal hydrogen bond between the imino and carboxyl groups. The results of the theoretical analysis provide a conformational rationale for the observed invariant coplanarity. The second sixmembered ring, which provides hydrophobicity in a substantial part of the molecule, has limited conformational flexibility in meclofenamic, mefenamic and flufenamic acids. Comparison of the conformational energy maps of these acids shows that they could all assume the same conformation when bound to the relevant enzyme. The present study provides a structural explanation for the difference in the activity of niflumic acid, which can assume a conformation in which the whole molecule is nearly planar. The main role of the carboxyl group appears to be to provide a site for intermolecular interactions in addition to helping in stabilizing the invariant coplanar feature and providing hydrophilicity at one end of the molecule. The fenamates thus provide a good example of conformation- dependent molecular asymmetry.

Pulsewidth analysis in a mode locked internally frequency doubled Ti: sapphire laser

Theoretical analysis of internal frequency doubling in actively mode locked broadband solid state lasers is presented. The analysis is used to study the dependence of mode locked pulsewidth on the second harmonic conversion efficiency, the modulation depth, and the tuning element bandwidth in an AM mode locked Ti: sapphire laser. The results are presented in the form of graphs.  

Theoretical and experimental investigation of framed structure-layered soil interaction problems

The plane stress solution for the interaction analysis of a framed structure, with a foundation beam, resting on a layered soil has been studied using both theoretical and photoelastic methods. The theoretical analysis has been done by using a combined analytical and finite element method. In this, the analytical solution has been used for the semi-infinite layered medium and finite element method for the framed structure. The experimental investigation has been carried out using two-dimensional photoelasticity in which modelling of the layered semi-infinite plane and a method to obtain contact pressure distribution have been discussed. The theoretical and experimental results in respect of contact pressure distribution between the foundation beam and layered soil medium, the fibre stresses in the foundation beam and framed structure have been compared. These results have also been compared with theoretical results obtained by idealizing the layered semi-infinite plane as (a) a Winkler model and (b) an equivalent homogeneous semi-infinite medium

Microwave spectroscopic and theoretical studies on the phenylacetylene center dot center dot center dot H(2)O complex: C-H center dot center dot center dot O and O-H center dot center dot center dot pi hydrogen bonds as equal partners

Rotational spectra of five isotopologues of the title complex, C(6)H(5)CCH center dot center dot center dot H(2)O, C(6)H(5)CCH center dot center dot center dot HOD, C(6)H(5)CCH center dot center dot center dot D(2)O, C(6)H(5)CCH center dot center dot center dot H(2)(18)O and C(6)H(5)CCD center dot center dot center dot H(2)O, were measured and analyzed. The parent isotopologue is an asymmetric top with kappa = -0.73. The complex is effectively planar (ab inertial plane) and both `a' and `b' dipole transitions have been observed but no c dipole transition could be seen. All the transitions of the parent complex are split into two resulting from an internal motion interchanging the two H atoms in H(2)O. This is confirmed by the absence of such doubling for the C(6)H(5)CCH center dot center dot center dot HOD complex and a significant reduction in the splitting for the D(2)O analog. The rotational spectra, unambiguously, reveal a structure in which H(2)O has both O-H center dot center dot center dot pi (pi cloud of acetylene moiety) and C-H center dot center dot center dot O (ortho C-H group of phenylacetylene) interactions. This is in agreement with the structure deduced by IR-UV double resonance studies (Singh et al., J. Phys. Chem. A, 2008, 112, 3360) and also with the global minimum predicted by advanced electronic structure theory calculations (Sedlack et al., J. Phys. Chem. A, 2009, 113, 6620). Atoms in Molecule (AIM) theoretical analysis of the complex reveals the presence of both O-H center dot center dot center dot pi and C-H center dot center dot center dot O hydrogen bonds. More interestingly, based on the electron densities at the bond critical points, this analysis suggests that both these interactions are equally strong. Moreover, the presence of both these interactions leads to significant deviation from linearity of both hydrogen bonds.

Mathematical Analysis of Sensor Fusion for Intrusion Detection Systems

Fusion of multiple intrusion detection systems results in a more reliable and accurate detection for a wider class of intrusions. The paper presented here introduces the mathematical basis for sensor fusion and provides enough support for the acceptability of sensor fusion in performance enhancement of intrusion detection systems. The sensor fusion system is characterized and modeled with no knowledge of the intrusion detection systems and the intrusion detection data. The theoretical analysis is supported with an experimental illustration with three of the available intrusion detection systems using the DARPA 1999 evaluation data set.

Analysis of an queue operated under the FCFS policy with exact admission control

In this article, we present an exact theoretical analysis of an system, with arbitrary distribution of relative deadline for the end of service, operated under the first come first served scheduling policy with exact admission control. We provide an explicit solution to the functional equation that must be satisfied by the workload distribution, when the system reaches steady state. We use this solution to derive explicit expressions for the loss ratio and the sojourn time distribution. Finally, we compare this loss ratio with that of a similar system operating without admission control, in the cases of some common distributions of the relative deadline.

Performance Analysis of a Cooperative MAC Protocol of Wireless Ad Hoc Networks

Different medium access control (MAC) layer protocols, for example, IEEE 802.11 series and others are used in wireless local area networks. They have limitation in handling bulk data transfer applications, like video-on-demand, videoconference, etc. To avoid this problem a cooperative MAC protocol environment has been introduced, which enables the MAC protocol of a node to use its nearby nodes MAC protocol as and when required. We have found on various occasions that specified cooperative MAC establishes cooperative transmissions to send the specified data to the destination. In this paper we propose cooperative MAC priority (CoopMACPri) protocol which exploits the advantages of priority value given by the upper layers for selection of different paths to nodes running heterogeneous applications in a wireless ad hoc network environment. The CoopMACPri protocol improves the system throughput and minimizes energy consumption. Using a Markov chain model, we developed a model to analyse the performance of CoopMACPri protocol; and also derived closed-form expression of saturated system throughput and energy consumption. Performance evaluations validate the accuracy of the theoretical analysis, and also show that the performance of CoopMACPri protocol varies with the number of nodes. We observed that the simulation results and analysis reflects the effectiveness of the proposed protocol as per the specifications.

Scaling analysis and numerical studies on water vapour adsorption in a columnar porous silica gel bed

This article presents a theoretical analysis of heat and mass transfer in a silica gel + water adsorption process using scaling principles. A two-dimensional columnar packed adsorber domain is chosen for the study, with side and bottom walls cooled and vapour inlet from the top. The adsorption process is initiated from the cold walls with a temperature jump of 15 K, whereas the water vapour supply is maintained at a constant inlet pressure of 1 kPa. The first part of the study is dedicated to deriving relevant scales for the adsorption process by an order of magnitude analysis of energy, continuity and momentum equations. In the latter part, the derived scales are compared with the outcome of numerical studies performed for various domain widths and aspect ratio of bed. A good correlation between scaling and simulation results is observed, thereby validating the scaling approach. (C) 2015 Elsevier Ltd. All rights reserved.

The thermo-visco-plastic instability analysis of saturated soil

A theoretical analysis of instability of saturated soil is presented considering the simple shearing of a heat conducting thermo-visco-plastic material. It is shown that the instability is mainly the consequence of thermal softening which overcomes the strain hardening and the other type of instability is controlled by strain softening. The effects of other factors such as permeability to the instability are discussed in this paper.

Wave Propagation Analysis in a Pressure-Wave-Refrigerator

Pressure wave refrigerators (PWR) refrigerate the gas through periodical expansion waves. Due to its simple structure and robustness, PWR may have many potential applications if the efficiency becomes competitive with existing alternative devices. In order to improve the efficiency, the characteristics of wave propagation in a PWR are studied by experiment, numerical simulation and theoretical analysis. Based on the experimental results and numerical simulation, a simplified model is suggested, which includes the assumptions of flux-equilibrium and conservation of the free energy. This allows the independent analysis of the operation parameters and design specifics. Furthermore, the optimum operation condition can be deduced. Some considerations to improve the PWR efficiency are also given.

Wave Propagation Analysis in a Pressure-Wave-Refrigerator

Pressure wave refrigerators (PWR) refrigerate the gas through periodical expansion waves. Due to its simple structure and robustness, PWR may have many potential applications if the efficiency becomes competitive with existing alternative devices. In order to improve the efficiency, the characteristics of wave propagation in a PWR are studied by experiment, numerical simulation and theoretical analysis. Based on the experimental results and numerical simulation, a simplified model is suggested, which includes the assumptions of flux-equilibrium and conservation of the free energy. This allows the independent analysis of the operation parameters and design specifics. Furthermore, the optimum operation condition can be deduced. Some considerations to improve the PWR efficiency are also given.

Theoretical and experimental investigations of the flocculation of charged particles in aqueous solutions by polyelectrolytes of opposite charge

An electrostatic mechanism for the flocculation of charged particles by polyelectrolytes of opposite charge is proposed. The difference between this and previous electrostatic coagulation mechanisms is the formation of charged polyion patches on the oppositely charged surfaces. The size of a patch is primarily a function of polymer molecular weight and the total patch area is a function of the amount of polymer adsorbed. The theoretical predictions of the model agree with the experimental dependence of the polymer dose required for flocculation on polymer molecular weight and solution ionic strength.

A theoretical analysis based on the Derjaguin-Landau, Verwey- Overbeek electrical double layer theory and statistical mechanical treatments of adsorbed polymer configurations indicates that flocculation of charged particles in aqueous solutions by polyelectrolytes of opposite charge does not occur by the commonly accepted polymerbridge mechanism.

A series of 1, 2-dimethyl-5 -vinylpyridinium bromide polymers with a molecular weight range of 6x10^3 to 5x10^6 was synthesized and used to flocculate dilute polystyrene latex and silica suspensions in solutions of various ionic strengths. It was found that with high molecular weight polymers and/or high ionic strengths the polymer dose required for flocculation is independent of molecular weight. With low molecular weights and/or low ionic strengths, the flocculation dose decreases with increasing molecular weight.

Accuracy analysis of parallel plate interferometer for angular displacement measurement

The measurement accuracy of a parallel-plate interferometer for angular displacement measurement is analyzed. The measurement accuracy of angular displacement is not only related to the accuracy of phase extraction, but also related to initial incident angle, refraction index and thickness of plane-parallel plate as well as wavelength's stability of laser diode, etc. Theoretical analysis and computer simulation show that the measurement error of the angular displacement bears a minimum value when choosing an optimal initial incident angle in a large range. These analytical results serve as a guide in practical measurement. In this interferometer, reducing the refraction index or increasing the thickness of the parallel plate can improve the measurement accuracy; and the relative error of the phase measurement is 3.0 x 10(-4) corresponding to 1 degrees C temperature variation. Based on these theoretical and experimental results, the measurement accuracy of the parallel-plate interferometer is up to an order of 10(-8) rad. (c) 2007 Elsevier Ltd. All rights reserved.

Theoretical modelling of the effect of photon lifetime on the output dynamics of Er-doped distributed feedback fibre lasers

By employing a simple model of describing three-level lasers, we have theoretically investigated the effect of photon lifetime on the output dynamics of Er-doped distributed feedback fibre lasers. And based on the theoretical analysis we have proposed a promising method to suppress self-pulsing behaviour in the fibre lasers.

Analysis on the spin reorientation of GdFeCo/DyFeCo exchange-coupled double-layer films

In this paper, GdFeCo/DyFeCo exchange-coupled double-layer films used for center aperture type magnetically induced super resolution were investigated through experiments and theoretical calculation. The samples were prepared by magnetron sputtering method. The polar Kerr effect was measured to prove the spin reorientation of the readout layer. Theoretical study of magnetization profiles was performed on the basis of the mean-field theory and the continuum model. The theoretical results showed that the magnetization orientation of the readout layer changed gradually from in-plane to out-of-plane with the rise of the temperature. Theoretical analysis explained the experimental results successfully. (c) 2005 Elsevier B.V. All rights reserved.