Search results for "SIM"
showing 10 items of 10139 documents
Internal Structure and Dynamics of the Decamer D(ATGCAGTCAG) 2 In Li + -H 2 O Solution: A molecular Dynamics Simulation Study
2003
Molecular dynamics simulation of the decamer d(ATGCAGTCAG) 2 in aqueous solution, electroneutralized by Li + ions has been carried out. Emphasis is on the verification of the equilibrium conditions and the related structural and dynamical properties. Applicability of the kinetic part of Boltzmann's H function as a measure of thermodynamic equilibrium is tested. Overall structural stability has been confirmed by different RMSDs. Conformational and helicoidal parameters have been analyzed statistically and dynamically. Dynamical analysis reveals the existence of dynamical sub-states, which typically appear as abrupt changes from a mean level to another in the value of parameter. In statistica…
Sequestration of alkyltin(IV) cations by complexation with amino-polycarboxylic chelating agents
2013
Abstract The binding capacity of four amino-polycarboxylic ligands (APCs) [nitrilotriacetate (NTA), ethylenediamine- N , N , N′ , N′ -tetraacetate (EDTA), (S,S)-ethylenediamine- N , N ′-disuccinic acid (S,S-EDDS) and diethylenetriamine- N , N , N′ , N″ , N″ -pentaacetate (DTPA)] towards mono-, di- and tri-alkyltin(IV) cations [(CH 3 )Sn 3 + , (CH 3 ) 2 Sn 2 + , (C 2 H 5 ) 2 Sn 2 + , (CH 3 ) 3 Sn + or (C 2 H 5 ) 3 Sn + ] was studied, in aqueous solutions, by ISE-H + potentiometry, at I = 0.1 mol L − 1 (NaCl) and at T = 298.15 K. In all the systems R x Sn (4 − x)+ − APC (R = CH 3 or C 2 H 5 ) a strong 1:1 species is formed together with protonated, hydroxo and dinuclear complexes. The valu…
Arborescent Supply Chains: the effect of OUT policies
2013
The objective of this paper is to analyze the impact of the smoothing replenishment rules on a divergent supply chain. To this purpose we simulate a classical four echelon serially- linked supply chain model and an arborescent supply chain model under two scenarios, i.e. classical OUT and smoothing replenishment rule. We show that the divergent supply chain structure always performs worse than the serial supply chain and how smoothing the order pattern may decrease this discrepancy.
A comparison of two different formulations for Arc Routing Problems on Mixed graphs
2006
[EN] Arc routing problems on mixed graphs have been modelled in the literature either using just one variable per edge or associating to each edge two variables, each one representing its traversal in the corresponding direction. In this paper, and using the mixed general routing problem as an example, we compare theoretical and computationally both formulations as well as the lower bounds obtained from them using Linear Programming based methods. Extensive computational experiments, including some big and newly generated random instances, are presented.
New Heuristic Algorithms for the Windy Rural Postman Problem
2005
[EN] In this paper we deal with the windy rural postman problem. This problem generalizes several important arc routing problems and has interesting real-life applications. Here, we present several heuristics whose study has lead to the design of a scatter search algorithm for the windy rural postman problem. Extensive computational experiments over different sets of instances, with sizes up to 988 nodes and 3952 edges, are also presented. (c) 2004 Elsevier Ltd. All rights reserved.
A branch-and-cut algorithm for the Profitable Windy Rural Postman Problem
2016
[EN] In this paper we study the profitable windy rural postman problem. This is an arc routing problem with profits defined on a windy graph in which there is a profit associated with some of the edges of the graph, consisting of finding a route maximizing the difference between the total profit collected and the total cost. This problem generalizes the rural postman problem and other well-known arc routing problems and has real-life applications, mainly in snow removal operations. We propose here a formulation for the problem and study its associated polyhedron. Several families of facet-inducing inequalities are described and used in the design of a branch-and-cut procedure. The algorithm…
Solving the length constrained K-drones rural postman problem
2021
[EN] In this paper we address the Length Constrained K-Drones Rural Postman Problem (LC K-DRPP). This is a continuous optimization problem where a fleet of homogeneous drones have to jointly service (traverse) a set of (curved or straight) lines of a network. Unlike the vehicles in classical arc routing problems, a drone can enter a line through any of its points, service a portion of that line, exit through another of its points, then travel directly to any point on another line, and so on. Moreover, since the range of the drones is restricted, the length of each route is limited by a maximum distance. Some applications for drone arc routing problems include inspection of pipelines, railwa…
Pottery Production at the Beginning of the Neolithic in Portugal: Recent Data on the 6th and 5th Millennia BC
2019
A characterisation of the earliest pottery productions in Neolithic Portugal (6th millennium BC) was published in the pages of this journal a few years ago. However, three aspects have been receiving further attention by current research and are discussed here: 1) the relation between Cardial and Boquique-decorated potteries, in which the former are clearly more ancient i f a critical evaluation of the available chrono-stratigraphic evidence is carried out; 2) new finds of so-called "symbolic pottery", which includes abundant evidence for anthropomorphic and zoomorphic depictions along with more scarce examples of plant and solar representations; and 3) petrographic and chemical analyses of…
Conflicting needs of the thermal indoor environment of museums: In search of a practical compromise
2008
Thermal indoor microclimate conditions in museum buildings refer to two important requirements: the preservation of works of art and the comfort of visitors to these buildings and/or those working inside them. Unfortunately, different works of art have different internal parameters which render the management and control of the indoor thermal microclimate difficult. In this work the values proposed by various standards for the thermal environment of museum buildings have been revised. Moreover, the indoor microclimatic conditions relating to people's comfort have been described, with the aim of singling out possible common ranges for these parameters. With this aim, a useful simultaneousnes…
Depositional model in subglacial cavities, Killiney Bay, Ireland. Interactions between sedimentation, deformation and glacial dynamics
2012
Subglacial meltwater drainage and sedimentary processes play a major role in ice-sheet dynamic but there is a lack of study of subglacial environment because modern ice-sheet beds remain inaccessible. Previous authors already intended to provide diagnostic criterion and recent investigations suggest that fluid pressure variations are a key factor in subglacial environment. This paper investigated the late Devensian sedimentary record in order to describe subglacial sedimentological facies associations and deformation features related to fluid overpressures. We used an integrated approach, based on stratigraphy, sedimentology and deformations styles to demonstrate a subglacial depositional m…