Sharif Digital Repository

The 3D structure of vitamin P, an important bioflavonoid, has been studied in solution by 2D NMR spectroscopy and QM calculations. Rutin, vitamin P, was extracted from Salvia macrosiphon and identified by 1H, 13C, 1H-1H COSY, HMQC, and HMBC spectroscopy. In parallel, density functional theory (DFT) using B3LYP functional and split-valance 6-311G basis set has been used to optimize the structures and conformers of rutin. Also experimental and theoretical methods have been used to correlate the dependencies of 1J, 2J, and 3J involving 1H and 13C on the C5″-C6″ (ω), C6″-O6″ (θ), and C1‴-O6″ () torsion angles in the glycosidic moiety. New Karplus equations are proposed to assist in the... 

We study the trade-off between throughput and memory footprint of embedded software that is synthesized from acyclic static dataflow (task graph) specifications targeting distributed memory multiprocessors. We identify iteration overlapping as a knob in the synthesis process by which one can trade application throughput for its memory requirement. Given an initial processor assignment and non-overlapped task schedule, we formally present underlying properties of the problem, such as constraints on a valid iteration overlapping, maximum possible throughput, and minimum memory footprint. Moreover, we develop an effective algorithm for generation of a rich set of design points that provide a... 

Many mobile applications running on smartphones and wear- able devices would potentially benefit from the accuracy and scalability of deep CNN-based machine learning algorithms. However, performance and energy consumption limitations make the execution of such computationally intensive algorithms on mobile devices prohibitive. We present a GPU- accelerated library, dubbed CNNdroid [1], for execution of trained deep CNNs on Android-based mobile devices. Empirical evaluations show that CNNdroid achieves up to 60X speedup and 130X energy saving on current mobile devices. The CNNdroid open source library is available for download at https://github.com/ENCP/CNNdroid  

The microstructure of cold rolled Al–6Mg alloy is investigated after two steps annealing at different coupled temperatures of 250–320 °C and 320–400 °C for various times. Dynamic strain aging behavior in terms of serrated flow and strain rate sensitivity is investigated. The effect of three microstructural features, cell structure, recovered and recrystallized microstructures, on the strain rate sensitivity is elucidated. Two steps annealing process is utilized to capture the effect of recovery and precipitation phenomena on recrystallization and dynamic strain aging behaviors. The results show that the negative strain rate sensitivity of cold rolled specimen increases to positive values in... 

An easy method for green and low-temperature (40 °C) reduction of graphene oxide (GO) by increasing the antioxidant activity of green tea polyphenols (GTPs) in the presence of iron was developed. The reduction level (obtained by X-ray photoelectron spectroscopy) and electrical conductivity (obtained by current-voltage measurement) of the GO sheets reduced by GTPs in the presence of iron were comparable to those of hydrazine-reduced GO and much better than those of the GO reduced by only GTPs (in the absence of iron) at reduction temperatures of 40-80 °C. Raman spectroscopy indicated that application of GTPs in the presence of iron, in contrast to hydrazine, resulted in better recovering of... 

Variants of dataflow specification models are widely used to synthesize streaming applications for distributed-memory parallel processors. We argue that current practice of specifying streaming applications using rigid dataflow models, implicitly prohibits a number of platform oriented optimizations and hence limits portability and scalability with respect to number of processors. We motivate Functionally-cOnsistent stRucturally-MalLEabe Streaming Specification, dubbed FORMLESS, which refers to raising the abstraction level beyond fixed-structure dataflow to address its portability and scalability limitations. To demonstrate the potential of the idea, we develop a design space exploration... 

Models of computation abstract away a number of implementation details in favor of well-defined semantics. While this has unquestionable benefits, we argue that analysis of models solely based on operational semantics (implementation oblivious analysis) is unfit to drive implementation design space exploration. Specifically, we study the tradeoff between buffer size and streaming throughput in applications modeled as synchronous data flow (SDF) graphs. We demonstrate the inherent inaccuracy of implementation-oblivious approach, which only considers SDF operational semantic. We propose a rigorous transformation, which equips the state of the art buffer-throughput tradeoff analysis technique... 

Models of computation abstract away a number of implementation details in favor of well-defined semantics. While this has unquestionable benefits, we argue that analysis of models solely based on operational semantics (implementationoblivious analysis) is unfit to drive implementation design space exploration. Specifically, we study the tradeoff between buffer size and streaming throughput in applications modeled as synchronous data flow (SDF) graphs. We demonstrate the inherent inaccuracy of implementationoblivious approach, which only considers SDF operational semantic. We propose a rigorous transformation, which equips the state of the art buffer-throughput tradeoff analysis technique... 

We study the problem of mapping concurrent tasks of an application to cores of a chip multiprocessor that utilize circuit-switched interconnect and global asynchronous local synchronous (GALS) clocking domains. We develop a configurable algorithm that naturally handles a number of practical requirements, such as architectural features of the target platform, core failures, and hardware accelerators, and in addition, is scalable to a large number of tasks and cores. Experiments with several real life applications show that our algorithm outperforms manual mapping, integer linear programming-based mapping after ten days of solver run time, and a recent packet-switched network on chip-based... 

Since amyloid beta fibrillation (AβF) plays an important role in the development of neurodegenerative diseases, we investigated the effect of graphene oxide (GO) and their protein-coated surfaces on the kinetics of Aβ fibrillation in the aqueous solution. We showed that GO and their protein-covered surfaces delay the AβF process via adsorption of amyloid monomers. Also, the large available surface of GO sheets can delay the AβF process by adsorption of amyloid monomers. The inhibitory effect of the GO sheet was increased when we increase the concentration from 10% (in vitro; stimulated media) to 100% (in vivo; stimulated media). Conclusion: our results revealed that GO and their surface... 

An anatomically detailed eighteen-rotational-degrees-of-freedom model of the human spine using optimization constrained to equilibrium and stability requirements is developed and used to simulate several symmetric tasks in upright and flexed standing postures. Predictions of this stability and kinematics-driven (S. +. KD) model for trunk muscle forces and spine compressive/shear loads are compared to those of our existing kinematics-driven (KD) model where both translational and rotational degrees-of-freedom are included but redundancy is resolved using equilibrium conditions alone. Unlike the KD model, the S. +. KD model predicted abdominal co-contractions that, in agreement with... 

Chrysin is a bioflavonoid which possesses a wide range of important biological activities. In present study, we used a quantum mechanical approach to shed light on the antioxidant ability and antioxidant mechanism of chrysin to scavenge hydroxyl radical (˙OH) in solution phase. The analysis of the theoretical bond dissociation enthalpy (BDE) values and spin density of the radicals to determine the delocalization possibilities at B3LYP/6-311++G** level clearly shows the importance of the A-ring and the 7-OH group in antioxidant reactivity. In the next step, the inclusion of chrysin with β-CD has been investigated extensively using theoretical methods. Density functional theory (M05-2X)... 

DFT method (B3LYP) with 6-31G* basis set was utilized in the computation of a fully optimized structure, net atomic charges and spin densities of the intermediate of cytochrome P-450-oxoiron(IV) porphyrin cation radical, compound I - in the presence of axial ligand such as thiolate (SMe-) imidazole (IM), phenoxide (OPh-), methoxide (OMe-) and chloride (Cl-). The results show doublet states in compound I are about 2-4 kcal/mol more stable than quartet states for all aforementioned ligands, and the doublet state is the ground state in all cases. However, electron donor ability of the ligands are in the order of SMe- > IM > OMe- > OPh- > Cl-. Also the active oxidant intermediate of cytochrome... 

The existence of a short C-H⋯π (alkyl-alkyne) interaction in the structure of a strained and relatively rigid tolanophane is expected to hinder the rotation about the C-C sp3 single bond. Variable-temperature NMR experiments (performed in three solvents, CDCl3, THF-d8, and acetone-d6) and ab initio density functional calculations were carried out to investigate its dynamic nature. An energy barrier of 48.6 kJ/mol is determined at coalescence (210 K) with acetone-d6 which is in good agreement with calculation result (54 kJ/mol). © 2008 Springer-Verlag  

This article presents an applicable intuitive current-voltage model for long-channel transistors based on 2-D materials. This model carefully predicts the transistor behavior in the saturation and triode regions, which are important for analog and digital applications. Moreover, the effect of mobility degradation on the characteristics of the transistor is probed. As a case study, the developed model has been applied to a transistor with mono-layer MoS2 as the channel material. The excellent agreement with experimental data verifies the accuracy of the model. Finally, the introduced model has been utilized to design an amplifier, a differential pair, and a low-frequency common source mixer... 

A six-degree-of-freedom musculoskeletal model of the lumbar spine was developed to predict the activity of trunk muscles during light, moderate and heavy lifting tasks in standing posture. The model was formulated into a multi-objective optimization problem, minimizing the sum of the cubed muscle stresses and maximizing the spinal stability index. Two intelligent optimization algorithms, i.e., the vector evaluated particle swarm optimization (VEPSO) and nondominated sorting genetic algorithm (NSGA), were employed to solve the optimization problem. The optimal solution for each task was then found in the way that the corresponding in vivo intradiscal pressure could be reproduced. Results... 

Atrogenic injuries to paraspinal muscles during the posterior lumbar surgery (PLS) cause a reduction in their cross-sectional areas (CSAs) and contractile densities over time post-surgery. This study aims to quantify such alterations. Method: Pre- and postoperative CSAs (~6 months interval) of all paraspinal muscles were measured in six patients undergoing PLS using a 3-T magnetic resonance (MR) scanner to quantify the alterations in geometrical and tissue effective contractile (non-fatty) CSAs of these muscles at all lumbar levels. To examine the presence of any confounding effects on recorded changes within ~7-month period, measurements were also carried out on ten healthy volunteers.... 

In this study, an auxiliary damping controller based on a robust controller considering the active and reactive power control loops for a doubly-fed induction generator for wind farms is proposed. The presented controller is able to improve the inter-area oscillation damping. In addition, the proposed controller applies only one accessible local signal as the input; however, it can improve the inter-area oscillation damping and, consequently the system stability for the various working conditions and uncertainties. The oscillatory modes of the system are appointed using the linear analysis. Then, the controller’s parameters are determined using the robust control approaches (H∞/ H2) with the... 

The burning of fossil fuels such as gasoline, coal, oil, natural gas in combustion reactions results in the production of carbon dioxide. The phase behavior of the carbon dioxide + water system is complex topic. Unlike methane, CO2 exhibits a minimum in the water content. These minima cannot be predicted by existing methods accurately. In this communication, two mathematical-based procedures have been proposed for accurate computation of CO2 water content for tempe-ratures between 273.15 and 348.15 K and the pressure range between 0.5 and 21 MPa. The first is based on least squares support vector machine (LSSVM) algorithm and the second applies multilayer perceptron (MLP) artificial neural... 

Variable-temperature 1H and 13C NMR spectroscopy are used to investigate barrier of C-N rotation in series of amides, such as N-benzoyl pyrrolidine, N-(4-chlorobenzoyl) pyrrolidine, N-(4-methoxybenzoyl) pyrrolidine, N-(4-chlorobenzoyl) piperidine, and N-(4-methoxybenzoyl) piperidine. Δ G298≠ of 65.2, 60.6, 58.8, 60.1, and 57.1 kJ mol-1are found for the above compounds, respectively. Theoretical studies were done for these compounds and the results showed good agreement with the experimental results. Theoretical and experimental results showed that substituted methoxy group on the para position of benzene ring decreases the rotational barrier. Increasing steric effect and therefore...