930 resultados para Molecules - Models - Computer simulation
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Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75
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Helium retention in irradiated tungsten leads to swelling, pore formation, sample exfoliation and embrittlement with deleterious consequences in many applications. In particular, the use of tungsten in future nuclear fusion plants is proposed due to its good refractory properties. However, serious concerns about tungsten survivability stems from the fact that it must withstand severe irradiation conditions. In magnetic fusion as well as in inertial fusion (particularly with direct drive targets), tungsten components will be exposed to low and high energy ion (helium) irradiation, respectively. A common feature is that the most detrimental situations will take place in pulsed mode, i.e., high flux irradiation. There is increasing evidence on a correlation between a high helium flux and an enhancement of detrimental effects on tungsten. Nevertheless, the nature of these effects is not well understood due to the subtleties imposed by the exact temperature profile evolution, ion energy, pulse duration, existence of impurities and simultaneous irradiation with other species. Physically based Kinetic Monte Carlo is the technique of choice to simulate the evolution of radiation-induced damage inside solids in large temporal and space scales. We have used the recently developed code MMonCa (Modular Monte Carlo simulator), presented in this conference for the first time, to study He retention (and in general defect evolution) in tungsten samples irradiated with high intensity helium pulses. The code simulates the interactions among a large variety of defects and impurities (He and C) during the irradiation stage and the subsequent annealing steps. In addition, it allows us to vary the sample temperature to follow the severe thermo-mechanical effects of the pulses. In this work we will describe the helium kinetics for different irradiation conditions. A competition is established between fast helium cluster migration and trapping at large defects, being the temperature a determinant factor. In fact, high temperatures (induced by the pulses) are responsible for large vacancy cluster formation and subsequent additional trapping with respect to low flux irradiation.
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In this paper an approach to the synchronization of chaotic circuits has been reported. It is based on an optically programmable logic cell and the signals involved are fully digital. It is based on the reception of the same input signal on sender and receiver and from this approach, with a posterior correlation between both outputs, an identical chaotic output is obtained in both systems. No conversion from analog to digital signals is needed. The model here presented is based on a computer simulation.
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A possible approach to the synchronization of chaotic circuits is reported. It is based on an Optically Programmable Logic Cell and the signals are fully digital. A method to study the characteristics of the obtained chaos is reported as well as a new technique to compare the obtained chaos from an emitter and a receiver. This technique allows the synchronization of chaotic signals. The signals received at the receiver, composed by the addition of information and chaotic signals, are compared with the chaos generated there and a pure information signal can be detected. Its application to cryptography in Optical Communications comes directly from these properties. The model here presented is based on a computer simulation.
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This paper presents a new verification procedure for sound source coverage according to ISO 140?5 requirements. The ISO 140?5 standard applies to the measurement of façade insulation and requires a sound source able to achieve a sufficiently uniform sound field in free field conditions on the façade under study. The proposed method involves the electroacoustic characterisation of the sound source in laboratory free field conditions (anechoic room) and the subsequent prediction by computer simulation of the sound free field radiated on a rectangular surface equal in size to the façade being measured. The loudspeaker is characterised in an anechoic room under laboratory controlled conditions, carefully measuring directivity, and then a computer model is designed to calculate the acoustic free field coverage for different loudspeaker positions and façade sizes. For each sound source position, the method provides the maximum direct acoustic level differences on a façade specimen and therefore determines whether the loudspeaker verifies the maximum allowed level difference of 5 dB (or 10 dB for façade dimensions greater than 5 m) required by the ISO standard. Additionally, the maximum horizontal dimension of the façade meeting the standard is calculated and provided for each sound source position, both with the 5 dB and 10 dB criteria. In the last section of the paper, the proposed procedure is compared with another method used by the authors in the past to achieve the same purpose: in situ outdoor measurements attempting to recreate free field conditions. From this comparison, it is concluded that the proposed method is able to reproduce the actual measurements with high accuracy, for example, the ground reflection effect, at least at low frequencies, which is difficult to avoid in the outdoor measurement method, and it is fully eliminated with the proposed method to achieve the free field requisite.
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The relationship between pairs of individuals is an important topic in many areas of population and quantitative genetics. It is usually measured as the proportion of thegenome identical by descent shared by the pair and it can be inferred from pedigree information. But there is a variance in actual relationships as a consequence of Mendelian sampling, whose general formula has not been developed. The goal of this work is to develop this general formula for the one-locus situation,. We provide simple expressions for the variances and covariances of all actual relationships in an arbitrary complex pedigree. The proposed method relies on the use of the nine identity coefficients and the generalized relationship coefficients; formulas have been checked by computer simulation. Finally two examples for a short pedigree of dogs and a long pedigree of sheep are given.
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A recent application of computer simulation is its use for the human body, which resembles a mechanism that is complemented by torques in the joints that are caused by the action of muscles and tendons. Among others, the application can be used to provide training in surgical procedures or to learn how the body works. Some of the other applications are to make a biped walk upright, to build robots that are designed on the human body or to make prostheses or robot arms to perform specific tasks. One of the uses of simulation is to optimise the movement of the human body by examining which muscles are activated and which should or should not be activated in order to improve a person?s movements. This work presents a model of the elbow joint, and by analysing the constraint equations using classic methods we go on to model the bones, muscles and tendons as well as the logic linked to the force developed by them when faced with a specific movement. To do this, we analyse the reference bibliography and the software available to perform the validation.
Resumo:
A possible approach to the synchronization of chaotic circuits is reported. It is based on an Optically Programmable Logic Cell and as a consequence its output is digital, its application to cryptography in Optical Communications comes directly from its properties. The model here presented is based on a computer simulation.
Resumo:
Las transiciones en guía de onda son las estructuras utilizadas en microondas para transferir y adaptar la señal que viaja en un determinado sistema de transmisión (por ejemplo, un cable coaxial) a otro sistema de transmisión o a un sistema radiante (por ejemplo, una antena de bocina). Los dos sistemas de transmisión entre los que la transición adapta la señal pueden ser distintos o del mismo tipo pero con alguna de sus dimensiones diferente. Existen diferentes transiciones de guía de onda que dependiendo de su utilidad son diseñadas y construidas con diferentes secciones: circular, rectangular, elíptica o incluso combinaciones de éstas. No es necesario que la sección de la guía presente una forma geométrica conocida pero los estándares que se van a seguir hacen referencia en concreto a secciones rectangulares y circulares. En el trabajo que aquí se desarrolla se pretende optimizar por medio de simulaciones paramétricas una transición entre cable coaxial con conector tipo K y una guía de onda de sección circular que sigue el estándar presentado por Flann, Millitech y Antarfs para la banda WR34. La transición que va a ser objeto de este estudio se denomina transición tapered o transición conformada. Este tipo de transiciones se caracterizan por variar una de sus dimensiones progresivamente hasta llegar al tamaño definido en el estándar correspondiente. La manera de realizar la optimización de la transición se basará en el estudio del parámetro S11 que presente la estructura a lo largo de la banda de trabajo. Ya que se sigue el estándar WR34 la banda de trabajo que éste comprende va de 21,7 a 33 GHz. Se pretende conseguir que la respuesta del parámetro S11 se encuentre por debajo de -20 dB en la banda de WR34 como resultado del diseño para poder contar de esta manera con una buena adaptación. Finalmente se propondrá un criterio a seguir para optimizar este tipo de transiciones siguiendo el objetivo de mejor adaptación teniendo en cuenta el impacto de cada tramo sobre el rango de frecuencias en el que influye y se presentarán las características finales que presenta la transición bajo estudio. En este documento se introduce de manera breve la utilidad de los transformadores de impedancias lambda cuartos en líneas de transmisión, el estado del arte de las diferentes técnicas para su diseño, y la propuesta de diseño y caracterización objeto del presente trabajo. Posteriormente, se presenta el caso de estudio para el diseño de la transición para ser integrada a una bocina de choke. Luego, se introduce el marco teórico del trabajo presentando algunos ejemplos ilustrativos de tramos de guía de onda rectangular y guía de onda circular, introduciendo adaptadores de λ/4 en simulaciones. A continuación, se explica la implementación del modelo bajo estudio en CST (Computer Simulation Technology) Studio Suite. Finalmente se presenta la discusión de los resultados obtenidos, las conclusiones y líneas futuras de trabajo. ABSTRACT. Waveguide transitions are structures used in microwave in order to transfer and adapt the signal that travels from a certain transmission system (e.g. coaxial cable) to other transmission system or to a radiant system (e.g. horn antenna). Both transmission systems between which the transition adapts the signal can be different or from the same type, but with differences in some of their dimensions. There are different waveguide transitions that, depending on their utility, are designed and constructed in different sections: circular, rectangular, elliptic or combinations of the former. The section of the guide does not have to have a known geometric shape, although the standards to be followed in this thesis apply to rectangular and circular sections. In the work here presented, we aim to optimize by means of parametric simulations, a transition between a coaxial cable with a K-type connector and a waveguide with circular section following the standard presented by Flann, Millitech y Antarfs for the band WR34. The transition studied is called tapered transition, which is characterized by the progressive variation of its dimensions, until reaching the defined size of the corresponding standard. The way of optimizing the transition will be based in the study of the parameter S11 presented by the structure along the bandwidth. Since the standard used is the WR34, the bandwidth can be defined from 21.7 up to 33 GHz. It is aimed that the response of the S11 parameter be lower equal than -20dB in the frequency band under study according to the design in order to be well matched. Finally, a criterion to follow is proposed in order to optimize these transitions type, following the better-match objective. That will be done taking into account the impact of each section on the frequency range in which influences and the final characteristics of the studied transition will be presented. In this document, it is briefly introduced the utility of quarter-wave impedance transformers in transmission lines, the state-of-art of the different techniques for their design, and the proposal of design and characterization aimed with this work. Afterwards, the study case for the design of the transition to be integrated with a choke horn antenna will be presented. Later, the theoretical frame work is introduced, giving some illustrative examples of rectangular and circular waveguide sections, and also introducing λ/4 adaptors in the simulations. Subsequently, the implementation of the model under study in CST (Computer Simulation Technology) Studio Suite will be explained. Finally, the discussion of the results, conclusion and future lines of the work are presented.
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El sistema de energía eólica-diesel híbrido tiene un gran potencial en la prestación de suministro de energía a comunidades remotas. En comparación con los sistemas tradicionales de diesel, las plantas de energía híbridas ofrecen grandes ventajas tales como el suministro de capacidad de energía extra para "microgrids", reducción de los contaminantes y emisiones de gases de efecto invernadero, y la cobertura del riesgo de aumento inesperado del precio del combustible. El principal objetivo de la presente tesis es proporcionar nuevos conocimientos para la evaluación y optimización de los sistemas de energía híbrido eólico-diesel considerando las incertidumbres. Dado que la energía eólica es una variable estocástica, ésta no puede ser controlada ni predecirse con exactitud. La naturaleza incierta del viento como fuente de energía produce serios problemas tanto para la operación como para la evaluación del valor del sistema de energía eólica-diesel híbrido. Por un lado, la regulación de la potencia inyectada desde las turbinas de viento es una difícil tarea cuando opera el sistema híbrido. Por otro lado, el bene.cio económico de un sistema eólico-diesel híbrido se logra directamente a través de la energía entregada a la red de alimentación de la energía eólica. Consecuentemente, la incertidumbre de los recursos eólicos incrementa la dificultad de estimar los beneficios globales en la etapa de planificación. La principal preocupación del modelo tradicional determinista es no tener en cuenta la incertidumbre futura a la hora de tomar la decisión de operación. Con lo cual, no se prevé las acciones operativas flexibles en respuesta a los escenarios futuros. El análisis del rendimiento y simulación por ordenador en el Proyecto Eólico San Cristóbal demuestra que la incertidumbre sobre la energía eólica, las estrategias de control, almacenamiento de energía, y la curva de potencia de aerogeneradores tienen un impacto significativo sobre el rendimiento del sistema. En la presente tesis, se analiza la relación entre la teoría de valoración de opciones y el proceso de toma de decisiones. La opción real se desarrolla con un modelo y se presenta a través de ejemplos prácticos para evaluar el valor de los sistemas de energía eólica-diesel híbridos. Los resultados muestran que las opciones operacionales pueden aportar un valor adicional para el sistema de energía híbrida, cuando esta flexibilidad operativa se utiliza correctamente. Este marco se puede aplicar en la optimización de la operación a corto plazo teniendo en cuenta la naturaleza dependiente de la trayectoria de la política óptima de despacho, dadas las plausibles futuras realizaciones de la producción de energía eólica. En comparación con los métodos de valoración y optimización existentes, el resultado del caso de estudio numérico muestra que la política de operación resultante del modelo de optimización propuesto presenta una notable actuación en la reducción del con- sumo total de combustible del sistema eólico-diesel. Con el .n de tomar decisiones óptimas, los operadores de plantas de energía y los gestores de éstas no deben centrarse sólo en el resultado directo de cada acción operativa, tampoco deberían tomar decisiones deterministas. La forma correcta es gestionar dinámicamente el sistema de energía teniendo en cuenta el valor futuro condicionado en cada opción frente a la incertidumbre. ABSTRACT Hybrid wind-diesel power systems have a great potential in providing energy supply to remote communities. Compared with the traditional diesel systems, hybrid power plants are providing many advantages such as providing extra energy capacity to the micro-grid, reducing pollution and greenhouse-gas emissions, and hedging the risk of unexpected fuel price increases. This dissertation aims at providing novel insights for assessing and optimizing hybrid wind-diesel power systems considering the related uncertainties. Since wind power can neither be controlled nor accurately predicted, the energy harvested from a wind turbine may be considered a stochastic variable. This uncertain nature of wind energy source results in serious problems for both the operation and value assessment of the hybrid wind-diesel power system. On the one hand, regulating the uncertain power injected from wind turbines is a difficult task when operating the hybrid system. On the other hand, the economic profit of a hybrid wind-diesel system is achieved directly through the energy delivered to the power grid from the wind energy. Therefore, the uncertainty of wind resources has increased the difficulty in estimating the total benefits in the planning stage. The main concern of the traditional deterministic model is that it does not consider the future uncertainty when making the dispatch decision. Thus, it does not provide flexible operational actions in response to the uncertain future scenarios. Performance analysis and computer simulation on the San Cristobal Wind Project demonstrate that the wind power uncertainty, control strategies, energy storage, and the wind turbine power curve have a significant impact on the performance of the system. In this dissertation, the relationship between option pricing theory and decision making process is discussed. A real option model is developed and presented through practical examples for assessing the value of hybrid wind-diesel power systems. Results show that operational options can provide additional value to the hybrid power system when this operational flexibility is correctly utilized. This framework can be applied in optimizing short term dispatch decisions considering the path-dependent nature of the optimal dispatch policy, given the plausible future realizations of the wind power production. Comparing with the existing valuation and optimization methods, result from numerical example shows that the dispatch policy resulting from the proposed optimization model exhibits a remarkable performance in minimizing the total fuel consumption of the wind-diesel system. In order to make optimal decisions, power plant operators and managers should not just focus on the direct outcome of each operational action; neither should they make deterministic decisions. The correct way is to dynamically manage the power system by taking into consideration the conditional future value in each option in response to the uncertainty.
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The urban microclimate plays an important role in building energy consumption and thermal comfort in outdoor spaces. Nowadays, cities need to increase energy efficiency, reduce pollutant emissions and mitigate the evident lack of sustainability. In light of this, attention has focused on the bioclimatic concepts use in the urban development. However, the speculative unsustainability of the growth model highlights the need to redirect the construction sector towards urban renovation using a bioclimatic approach. The public space plays a key role in improving the quality of today’s cities, especially in terms of providing places for citizens to meet and socialize in adequate thermal conditions. Thermal comfort affects perception of the environment, so microclimate conditions can be decisive for the success or failure of outdoor urban spaces and the activities held in them. For these reasons, the main focus of this work is on the definition of bioclimatic strategies for existing urban spaces, based on morpho-typological components, urban microclimate conditions and comfort requirements for all kinds of citizens. Two case studies were selected in Madrid, in a social housing neighbourhood constructed in the 1970s based on Rational Architecture style. Several renovation scenarios were performed using a computer simulation process based in ENVI-met and diverse microclimate conditions were compared. In addition, thermal comfort evaluation was carried out using the Universal Thermal Climate Index (UTCI) in order to investigate the relationship between microclimate conditions and thermal comfort perception. This paper introduces the microclimate computer simulation process as a valuable support for decision-making for neighbourhood renovation projects in order to provide new and better solutions according to the thermal quality of public spaces and reducing energy consumption by creating and selecting better microclimate areas.
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Synchronous machines with brushless excitation have the disadvantage that the field winding is not accessible for the de-excitation of the machine. This means that, despite the proper operation of the protection system, the slow de-excitation time constant may produce severe damage in the event of an internal short circuit. A high-speed de-excitation system for these machines was developed, and this study presents the continuation of a previously published study. This study presents the design by computer simulation and the results of the first commissioning of this de-excitation system in a commercial 20 MVA hydro-generator. The de-excitation is achieved by inserting resistance in the field circuit, obtaining a dynamic response similar to that achieved in machines with static excitation. In this case, a non-linear discharge resistor was used, making the dynamic response even better.
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El propósito de este Proyecto Fin de Carrera es el estudio acústico y electroacústico de la realización del musical “Hoy no me puedo levantar” en el Teatro Rialto de Madrid en 2005. En primer lugar, se realiza una breve introducción histórica, citando sus remodelaciones y comentando la situación actual del recinto. Posteriormente, es analizado el equipo de sonido empleado en el espectáculo a partir de cada uno de los distintos controles de sonido: FOH (Front of Hause), monitores y microfonía inalámbrica. De cada uno de ellos se explican sus principales funciones y los sistemas que los conforman. También se describe la utilización de las cabinas insonorizadas. A continuación, se detallan los sistemas electroacústicos (empleados en el diseño) de la sonorización de dicho musical, que se consideran divididos en las siguientes partes: sistema principal, refuerzos y retardos, efectos y monitores. Además, se detalla el software RMS (Remote Monitoring System), que aporta información del funcionamiento de estos sistemas en tiempo real. Seguidamente, se exponen el equipo, procedimiento y resultados de la medida in situ en el Teatro, aplicando la Norma UNE-EN ISO 3382-2/2008 para obtener el tiempo de reverberación y ruido de fondo. Con el objeto de inicializar la simulación por ordenador, primero se exportan los planos originales de AutoCAD a EASE 4.4, donde se finaliza el proceso de modelar el recinto. Posteriormente, se asignan materiales, áreas de audiencia, puntos de escucha y se ubican los sistemas electroacústicos. Se afina el tiempo de reverberación obtenido en la medida in situ mediante materiales de la base de datos del propio software. También se ajustan los sistemas electroacústicos en el recinto para obtener la ecualización empleada y los niveles de presión sonora directo y total para distintas frecuencias. Una vez finalizados los pasos anteriores, se procede a realizar estudios psicoacústicos para comprobar posibles ecos y el efecto precedencia (empleando retardos electrónicos o delays). Finalmente, se realizan estudios de inteligibilidad, en los que se justifica la Claridad de Voz (C50) y Claridad Musical (C80); el Índice de inteligibilidad del habla (SII), la Pérdida de articulación de consonantes (Alcons) y el Índice de transmisión del habla (STI). Por último se expone el presupuesto del proyecto y del alquiler del equipo de sonido del musical y se exponen las conclusiones del Proyecto Final de Carrera. ABSTRACT. The purpose of this Final Degree Project is the acoustic and electro-acoustic study of the musical “Hoy No Me Puedo Levantar” at Teatro Rialto in 2005 (Madrid, Spain). First of all, a brief review of its history is made, quoting its refurbishments and discussing the current situation of this enclosure. Later, the sound equipment of the show is analyzed through every different sound controls: FOH (Front Of House), monitors and wireless microphones. There is also an explanation about their principal functions and systems, as well as a description of the soundproof cabins. Then, the electro-acoustic systems are detailed and divided in the following parts: main system, boosters and delays, effects and monitors. The RMS software (Remote Monitoring System) is described too, since it gives relevant information of the systems operations in real time. Afterwards, equipment, procedures and results of the measurements are exposed, applying the UNE-EN ISO 3382-2/2008 regulation in order to obtain the reverberation time and background noise of the theatre. With the purpose of initialize the computer simulation, original plans are exported from AutoCad to EASE 4.4., where its modeling process is ended. Materials, audience areas, hearing points and electro-acoustic locations are assigned below. At the same time, reverberation time is tuned up using database materials of the software itself. Also, electro-acoustic systems of the enclosure are adjusted to get the equalization and pressure sound levels of the different frequencies. Once previous steps are finished, psycho-acoustic studies are made to check possible echoes and the precedence effect - using electronic delays -. Finally, intelligibility studies are detailed, where the Voice and Musical Clarities are justified: The Speech Intelligibility Index, the Loss of Consonants Articulation and the Talk Transmission Index. This Final Degree Project ends describing the budget and rent of the sound equipment and the final conclusions.
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The temperature in a ferromagnetic nanostripe with a notch subject to Joule heating has been studied in detail. We first performed an experimental real-time calibration of the temperature versus time as a 100 ns current pulse was injected into a Permalloy nanostripe. This calibration was repeated for different pulse amplitudes and stripe dimensions and the set of experimental curves were fitted with a computer simulation using the Fourier thermal conduction equation. The best fit of these experimental curves was obtained by including the temperature-dependent behavior of the electrical resistivity of the Permalloy and of the thermal conductivity of thesubstrate(SiO2). Notably, a nonzero interface thermal resistance between the metallic nanostripe and thesubstrate was also necessary to fit the experimental curves. We found this parameter pivotal to understand ourresults and the results from previous works. The higher current density in the notch, together with the interface thermal resistance, allows a considerable increase of the temperature in the notch, creating a large horizontal thermal gradient. This gradient, together with the high temperature in the notch and the larger current density close to the edges of the notch, can be very influential in experiments studying the current assisted domain wall motion.
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Heparinase I from Flavobacterium heparinum has important uses for elucidating the complex sequence heterogeneity of heparin-like glycosaminoglycans (HLGAGs). Understanding the biological function of HLGAGs has been impaired by the limited methods for analysis of pure or mixed oligosaccharide fragments. Here, we use methodologies involving MS and capillary electrophoresis to investigate the sequence of events during heparinase I depolymerization of HLGAGs. In an initial step, heparinase I preferentially cleaves exolytically at the nonreducing terminal linkage of the HLGAG chain, although it also cleaves internal linkages at a detectable rate. In a second step, heparinase I has a strong preference for cleaving the same substrate molecule processively, i.e., to cleave the next site toward the reducing end of the HLGAG chain. Computer simulation showed that the experimental results presented here from analysis of oligosaccharide degradation were consistent with literature data for degradation of polymeric HLGAG by heparinase I. This study presents direct evidence for a predominantly exolytic and processive mechanism of depolymerization of HLGAG by heparinase I.