Sharif Digital Repository

The molecular Hamiltonian of polyatomic molecules has been obtained. A general choice of internal coordinates depending on external parameters was considered. The rovibrational Hamiltonian for this set of coordinate system was derived in general terms as a function of the external parameters a and b. This procedure is also applicable to various kinds of internal coordinates in a straightforward way. The rovibrational Hamiltonian of triatomic molecules is considered as an application of this general formulation. In addition, orthogonal Radau coordinates are considered as cases of this new approach  

Two enantiomerically pure chiral dioxidomolybdenum(VI) complexes (1 and 2) of the type [MoO2L] (L = dianionic, tetradentate ONNO-ligand) were synthesized and investigated in enantioselective oxidation reactions. The solid-state structures of complex 1 and 2, determined via single-crystal X-ray diffraction analysis revealed two fundamentally different coordination geometries: a C1-symmetric cis-β isomer (Λ-1), and a C2-symmetric cis-α isomer (Δ-2). In both cases, only one of the two possible helical enantiomers (Λ- or Δ-helix) was formed. The complexes were examined as precatalysts in the epoxidation of the challenging prochiral substrate trans-stilbene, using either tert-butyl hydroperoxide... 

Functional relationship between supplier and buyer in an open market place leads to investigate the role of both quantifiable and non-quantifiable parameters in coordination mechanism with the aim of achieving higher performance in supply chain activities. Here, we develop a supply chain model and a new agent to analyze and simulate the players' behavior in the network. A cooperative game theory framework is utilized between buyer and supplier in order to increase the supply chain performance. The study is supported by presenting SC Net Optimizer as a tool for implementing the proposed coordination mechanism and evaluates the performance of the chain by simulation using stochastic Petri nets... 

In this work, the implementation of a high-order compact finite-difference lattice Boltzmann method (CFDLBM) is performed in the generalized curvilinear coordinates to improve the computational efficiency of the solution algorithm to handle curved geometries with non-uniform grids. The incompressible form of the discrete Boltzmann equation with the Bhatnagar-Gross-Krook (BGK) approximation with the pressure as the independent dynamic variable is transformed into the generalized curvilinear coordinates. Herein, the spatial derivatives in the resulting lattice Boltzmann (LB) equation in the computational plane are discretized by using the fourth-order compact finite-difference scheme and the... 

The main aim of this paper was to study the effect of a new tripodal chelating agent on La1-x Sr x Co1-y Fe y O3-δ perovskite prepared by the complexation method. For this purpose, a phenolic derivative of glycine (L) was synthesized applying the Mannich reaction and characterized by NMR and IR spectroscopies as well as by elemental analysis. To evaluate the complexation capability of L, its formation constants with the perovskite cations were measured. Comparison of these results with those reported for the complexaion with glycine, introduced L as a good candidate for the complexation with Fe(III) and La(III) cations. Furthermore, the powder XRD observations confirmed an improvement in the... 

This paper is to do a brief research on the buckling behavior of composite triangular plates with various edge boundary conditions and in-plane loads. It may be regarded as a right and simple numerical method for the analysis of composite triangular thin plate using the natural Area coordinates. Previous studies on the solution of triangular plates with different boundary conditions were mostly based on the Rayleigh-Ritz principle which is performed in the Cartesian coordinate. In this method, the energy functional of a general triangular plate is derived and the Rayleigh-Ritz method is utilized to derive the governing eigenvalue equation for the buckling problem. The geometry is presented... 

To study the effect of size and shape of metallic nanoparticle on their Curie temperature, an analytical model is proposed. The core average coordination number (CAC) and surface average coordination number (SAC) of freestanding nanoparticles are considered in the model. Clusters of icosahedral (IC) and body centred cubic (BCC) structure without any vacancies and defects are modelled. A critical Curie temperature is introduced for metallic clusters with a diameter of 2-3 nm. This critical diameter is related to clusters which the ratio of surface atoms to total atoms is about 50%. The "shape effect" is shown to be important at sizes less than 20 nm. The obtained results are supported by... 

We study the extent to which decentralized cost-sharing protocols can achieve good price of anarchy (PoA) bounds in network cost-sharing games with nagents. We focus on the model of resource-aware protocols, where the designer has prior access to the network structure and can also increase the total cost of an edge (overcharging), and we study classes of games with concave or convex cost functions. We first consider concave cost functions and our main result is a cost-sharing protocol for symmetric games on directed acyclic graphs that achieves a PoA of 2+ϵ for some arbitrary small positive ϵ, which improves to 1+ϵ for games with at least two players. We also achieve a PoA of 1 for... 

Reo is an exogenous coordination language for compositional construction of component connectors based on a calculus of channels. Building automated tools to address such concerns as equivalence or containment of the behavior of two given connectors, verification of the behavior of a connector, etc. requires an operational semantic model suitable for model checking. In this paper we introduce constraint automata and propose them as a semantic model for Reo. © 2004 Elsevier B.V. All rights reserved  

We consider coordination by contract in a divergent supply chain including one manufacturer and several retailers which produces fashion products with short sale seasons. The retailers cooperate with the manufacturer as sales agents; i.e., they work in the framework of revenue sharing contracts. Because of their proximity to the market, retailers can provide more accurate demand forecast for the manufacturer when he wants to decide on his capacity building (expansion), product assignment decision and market prices with regard to retailers stiff due date, different lead times and different price-dependent demand functions. To ensure abundant supply and increase their sales, the retailers have... 

Reo is an exogenous coordination language for synthesizing components participating in a component-based system. The notion of Bchi automaton over streams of records (BAR for short) is a proposed operational semantics for Reo that covers several aspects of coordination strategies such as synchronization, context dependencies and fairness constraints. In this paper and for the purpose of modeling real-time coordination systems specified by Reo, we present a timed version of BARs as the acceptors of timed streams of records. We show that timed BAR and its streams of records based semantics are more standard and also more expressive than timed constraint automaton which is the first proposed... 

In service oriented computing we encounter the problem of coordinating autonomous services (e.g., micro-services) communicate within the deployment environments (e.g., multi-cloud infrastructures) but participate for the functional requirements. While the environments have the deployment concerns like real-time, security, privacy or even energy consumption constraints, for the sake of brevity, the formal models of coordination in service oriented systems generally abstract away these concerns and focus on the functional ones such as synchronization, data and context dependency constraints. In this paper, we consider Constraint Automata (CA) as a formal model of the functional behaviours for... 

In this paper we study the coordination of a dyadic supply chain producing a high-tech product by contracts. The product has a short life cycle and the buyer faces stochastic demands during the selling period. We consider the production time, which causes the inventory costs on supplier's side. As the supplier builds production capacity in advance, the production rate is limited to the capacity created during the production time. In addition, we take into account the inventory cost and operational cost for the buyer. We examine the model under both full information and partial information updating situations, and propose a coordinating contract for each case. Our analysis includes the study... 

In this paper, we investigate the simultaneous coordination of price and capacity building decision in a dyadic supply chain which is in the context of capacity reservation problem. While the coordination in this context with stochastic demand and fixed price has been received much attention in the literature, but the price-dependent and stochastic demand has been less considered. There is a price-setting buyer which faces a linear decreasing demand with respect to price. To capture the uncertainty nature of the demand we add a stochastic variable to the demand function. In addition, we incorporate production time and inventory cost in supplier side. We study the model in both additive and... 

Constraint automata are the first-proposed operational semantics of Reo coordination language. They can be composed not only by all well-defined composition operators of labeled transition systems but also by two new operators. The new operators are joining of constraint automata with respect to their common port names and hiding a port name in all transition labels. The operations of these two extra operators depend on the internal structures of the transition labels, while in the others each transition label is considered as a simple entity. An equivalence relation between transition systems is a congruence relation if the replacement of the components of a model by the equivalent ones... 

Recent developments in communication systems and protocols led to the greater attention of energy industry to future smart grids. As one of the key aspects of smart grids, demand response is a promising tool for increasing the capabilities, efficiency, and reliability of power systems. Demand response programs focus on the flexibility potentials in demand, instead of paying full attention to the efficiency of energy system infrastructures. So far, several utilities around the world have planned to realize potential benefits of flexible demand of their consumers. However, participation in most of the programs is dominated by large industrial consumers. This focus on large consumers is mostly...