Relevant bibliographies by topics / Monte-Charge

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Monte-Charge'

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Published: 25 May 2024

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Journal articles on the topic "Monte-Charge"

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Wang, Xidi, and George A. Baker. "Monte carlo calculations of the conformal charge." Journal of Statistical Physics 69, no. 5-6 (December 1992): 1069–95. http://dx.doi.org/10.1007/bf01058762.

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Yu, Unjong, Hoseung Jang, and Chi-Ok Hwang. "A diffusion Monte Carlo method for charge density on a conducting surface at non-constant potentials." Monte Carlo Methods and Applications 27, no. 4 (October 28, 2021): 315–24. http://dx.doi.org/10.1515/mcma-2021-2098.

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Abstract We develop a last-passage Monte Carlo algorithm on a conducting surface at non-constant potentials. In the previous researches, last-passage Monte Carlo algorithms on conducting surfaces with a constant potential have been developed for charge density at a specific point or on a finite region and a hybrid BIE-WOS algorithm for charge density on a conducting surface at non-constant potentials. In the hybrid BIE-WOS algorithm, they used a deterministic method for the contribution from the lower non-constant potential surface. In this paper, we modify the hybrid BIE-WOS algorithm to a last-passage Monte Carlo algorithm on a conducting surface at non-constant potentials, where we can avoid the singularities on the non-constant potential surface very naturally. We demonstrate the last-passage Monte Carlo algorithm for charge densities on a circular disk and the four rectangle plates with a simple voltage distribution, and update the corner singularities on the unit square plate and cube.
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Budrin, K. S., Yu D. Panov, A. S. Moskvin, and A. A. Chikov. "Unconventional phase separation in the model 2D spin-pseudospin system." EPJ Web of Conferences 185 (2018): 11006. http://dx.doi.org/10.1051/epjconf/201818511006.

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The competition of charge and spin orderings is a challenging problem for strongly correlated systems, in particular, for high-Tc cuprates. We addressed a simplified static 2D spin-pseudospin model which takes into account both conventional spin exchange coupling and the on-site and inter-site charge correlations. Classical Monte-Carlo calculations for large square lattices show that homogeneous ground state antiferromagnetic solutions found in a mean-field approximation are unstable with respect to phase separation into the charge and spin subsystems behaving like immiscible quantum liquids. In this case, with lowering of a temperature one can observe two sequential phase transitions: first, antiferromagnetic ordering in the spin subsystem diluted by randomly distributed charges, then, the charge condensation in the charge droplets. The inhomogeneous droplet phase reduces the energy of the system and changes the diagram of the ground states. On the other hand, the ground state energy of charge-ordered state in a mean-field approximation exactly matches the numerical Monte-Carlo calculations. The doped charges in this case are distributed randomly over a system in the whole temperature range. Various thermodynamic properties of the 2D spin-pseudospin system are studied by Monte-Carlo simulation.
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Kim, J. S., C. Liu, D. H. Edgell, and R. Pardo. "Monte Carlo beam capture and charge breeding simulation." Review of Scientific Instruments 77, no. 3 (March 2006): 03B106. http://dx.doi.org/10.1063/1.2170105.

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Akeyoshi, Tomoyuki, Koichi Maezawa, Masaaki Tomizawa, and Takashi Mizutani. "Monte Carlo Study of Charge Injection Transistors (CHINTs)." Japanese Journal of Applied Physics 32, Part 1, No. 1A (January 15, 1993): 26–30. http://dx.doi.org/10.1143/jjap.32.26.

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Ziaeian, Iman, and Károly Tőkési. "nl-Selective Classical Charge-Exchange Cross Sections in Be4+ and Ground State Hydrogen Atom Collisions." Atoms 10, no. 3 (September 9, 2022): 90. http://dx.doi.org/10.3390/atoms10030090.

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Charge-exchange cross sections in Be4+ + H(1s) collisions are calculated using the three-body classical trajectory Monte Carlo method (CTMC) and the quasi-classical trajectory Monte Carlo method of Kirschbaum and Wilets (QCTMC) for impact energies between 10 keV/amu and 300 keV/amu. We present charge-exchange cross sections in the projectile n = 2 and nl = 2s, 2p states. Our results are compared with the previous quantum-mechanical approaches. We found that the QCTMC model is a powerful classical model to describe the state-selective charge-exchange cross sections at lower impact energies and the QCTMC results are in good agreement with previous observations.
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Nicolis, Nikolaos George, and Athanasios Chatzikotelis. "Development of a simple algorithm for pre-fragment formation in proton-nucleus spallation reactions." HNPS Advances in Nuclear Physics 29 (May 5, 2023): 196–99. http://dx.doi.org/10.12681/hnpsanp.5084.

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A Monte-Carlo algorithm is developed and coded in FORTRAN to calculate the energy, mass and charge distribution of the pre-fragments produced in proton induced spallation. The algorithm is based on Glauber’s theory together with a reasonable assumption on the type of the promptly emitted nucleons. For the evaporation stage, correlated values of pre-fragment mass, charge and excitation energy were fed into a properly modified version of the code MCEF (Monte-Carlo Evaporation-Fission) written in Java. A good agreement is obtained with the experimental mass and charge distributions of residues observed in 56Fe+p spallation reactions at 300, 500 and 750 MeV/A
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Illescas, Clara, Luis Méndez, Santiago Bernedo, and Ismanuel Rabadán. "Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study." International Journal of Molecular Sciences 24, no. 3 (January 21, 2023): 2172. http://dx.doi.org/10.3390/ijms24032172.

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Cross sections for charge transfer and ionization in proton–uracil collisions are studied, for collision energies 0.05<E<2500 keV, using two computational models. At low energies, below 20 keV, the charge transfer total cross section is calculated employing a semiclassical close-coupling expansion in terms of the electronic functions of the supermolecule (H-uracil)+. At energies above 20 keV, a classical-trajectory Monte Carlo method is employed. The cross sections for charge transfer at low energies have not been previously reported and have high values of the order of 40 Å2, and, at the highest energies of the present calculation, they show good agreement with the previous results. The classical-trajectory Monte Carlo calculation provides a charge transfer and electron production cross section in reasonable agreement with the available experiments. The individual molecular orbital contributions to the total electron production and charge transfer cross sections are analyzed in terms of their energies; this permits the extension of the results to other molecular targets, provided the values of the corresponding orbital energies are known.
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Buscemi, Fabrizio, Enrico Piccinini, Rossella Brunetti, Massimo Rudan, and Carlo Jacoboni. "Monte Carlo simulation of charge transport in amorphous chalcogenides." Journal of Applied Physics 106, no. 10 (November 15, 2009): 103706. http://dx.doi.org/10.1063/1.3259421.

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Jakobsson, Mattias, and Sven Stafström. "A Monte Carlo study of charge transfer in DNA." Journal of Chemical Physics 129, no. 12 (September 28, 2008): 125102. http://dx.doi.org/10.1063/1.2981803.

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Dissertations / Theses on the topic "Monte-Charge"

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Aung, Pyie Phyo. "Monte Carlo Simulations of charge Transport in Organic Semiconductors." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1418272111.

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Jakobsson, Mattias. "Monte Carlo Studies of Charge Transport Below the Mobility Edge." Doctoral thesis, Linköpings universitet, Beräkningsfysik, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-74322.

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Charge transport below the mobility edge, where the charge carriers are hopping between localized electronic states, is the dominant charge transport mechanism in a wide range of disordered materials. This type of incoherent charge transport is fundamentally different from the coherent charge transport in ordered crystalline materials. With the advent of organic electronics, where small organic molecules or polymers replace traditional inorganic semiconductors, the interest for this type of hopping charge transport has increased greatly. The work documented in this thesis has been dedicated to the understanding of this charge transport below the mobility edge. While analytical solutions exist for the transport coefficients in several simplified models of hopping charge transport, no analytical solutions yet exist that can describe these coefficients in most real systems. Due to this, Monte Carlo simulations, sometimes described as ideal experiments performed by computers, have been extensively used in this work. A particularly interesting organic system is deoxyribonucleic acid (DNA). Besides its overwhelming biological importance, DNA’s recognition and self-assembly properties have made it an interesting candidate as a molecular wire in the field of molecular electronics. In this work, it is shown that incoherent hopping and the Nobel prize-awarded Marcus theory can be used to describe the results of experimental studies on DNA. Furthermore, using this experimentally verified model, predictions of the bottlenecks in DNA conduction are made. The second part of this work concerns charge transport in conjugated polymers, the flagship of organic materials with respect to processability. It is shown that polaronic effects, accounted for by Marcus theory but not by the more commonly used Miller-Abrahams theory, can be very important for the charge transport process. A significant step is also taken in the modeling of the off-diagonal disorder in organic systems. By taking the geometry of the system from large-scale molecular dynamics simulations and calculating the electronic transfer integrals using Mulliken theory, the off-diagonal disorder is for the first time modeled directly from theory without the need for an assumed parametric random distribution.
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Krapohl, David. "Monte Carlo and Charge Transport Simulation of Pixel Detector Systems." Doctoral thesis, Mittuniversitetet, Avdelningen för elektronikkonstruktion, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-24763.

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This thesis is about simulation of semiconductor X-ray and particledetectors. The simulation of a novel coating for solid state neutrondetectors is discussed as well as the implementation of a simulationframework for hybrid pixel detectors.Today’s most common thermal neutron detectors are proportionalcounters, that use 3He gas in large tubes or multi wire arrays. Globalnuclear disarmament and the increase in use for homeland securityapplications has created a shortage of the gas which poses a problemfor neutron spallation sources that require higher resolution and largersensors. In this thesis a novel material and clean room compatible pro-cess for neutron conversion are discussed. Simulations and fabricationhave been executed and analysed in measurements. It has been proventhat such a device can be fabricated and detect thermal neutrons.Spectral imaging hybrid pixel detectors like the Medipix chipare the most advanced imaging systems currently available. Thesechips are highly sophisticated with several hundreds of transistors perpixel to enable features like multiple thresholds for noise free photoncounting measurements, spectral imaging as well as time of arrivalmeasurements. To analyse and understand the behaviour of differentsensor materials bonded to the chip and to improve development offuture generations of the chip simulations are necessary. Generally, allparts of the detector system are simulated independently. However, itis favourable to have a simulation framework that is able to combineMonte Carlo particle transport, charge transport in the sensor as wellas analogue and digital response of the pixel read-out electronics. Thisthesis aims to develop such a system that has been developed withGeant4 and analytical semiconductor and electronics models. Further-more, it has been verified with data from measurements with severalMedipix and Timepix sensors as well as TCAD simulations.Results show that such a framework is feasible even for imagingsimulations. It shows great promise to be able to be extended withfuture pixel detector designs and semiconductor materials as well asneutron converters to aim for next generation imaging devices.
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Coco, Marco. "Monte Carlo study of charge and phonon transport in graphene." Doctoral thesis, Università di Catania, 2017. http://hdl.handle.net/10761/3811.

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In this thesis, we investigate charge transport in graphene. Graphene is one of the most important new materials with a wide range of properties, rarely together in the same material, and it is the ideal candidate for future electronic devices. The dynamics of electrons in the conduction band is analyzed, by considering values of Fermi levels high enough to neglect the dynamics in the valence band. This is equivalent to a n-type doping for traditional semiconductors. Degeneracy effects are very important in graphene and then it becomes mandatory to consistently include the Pauli exclusion principle. We develop a new Direct Simulation Monte Carlo (DSMC) procedure to solve the Boltzmann transport equation, that properly takes into account the Pauli principle. For a cross-validation of the results, we also solve the Boltzmann equation in a deterministic way by using the Discontinuous Galerkin method. The agreement of the results is excellent. A comparison of the new DSMC results with those obtained by means of well established hydrodynamical models are presented as well, and again the agreement is very good. This new approach is applied to study the transport properties in suspended monolayer graphene and then in a layer of graphene on different substrates, obtaining the expected results as the degradation of mobilities. Regarding phonon transport, we investigate the thermal effects in a suspended monolayer graphene due to the charge flow under an applied electric field. A complete model is considered, with all the phonon branches, both in-plane and out of plane ones. Moreover, we describe the phonon populations without any approximation of the distribution with an equivalent Bose-Einstein one. The distribution is built by means of the intermediate results arising from the new DSMC, by counting the number of the emission and absorption processes due to the interaction between electrons and phonons. The phonon-phonon interaction is treated in a standard way with a BGK approximation. We are able to determine the increase of the temperature due to the charge flow and to predict its raise for any values of electric fields and Fermi energies. Moreover, it is shown that the inclusion of a complete phonon model leads to a lower heating effect with respect to other simplified models.
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Volpi, Riccardo. "Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach." Licentiate thesis, Linköpings universitet, Teoretisk kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-122991.

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In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. They are composed by one or more organic materials depending on the particular application. The morphology of organic devices in the single phase or at the interface is known to strongly determine mobility and efficiency of the devices. The structural disorder is studied through molecular dynamics (MD) simulations. Marcus formula is used to calculate the hopping rate of the charge carriers and the model developed is tested by simulations in a Kinetic Monte Carlo scheme. The dependence of the transfer integrals on the relative molecular orientation is achieved through a weighted Mulliken formula or through a dimer projection approach using the semi-empirical Hartree Fock method ZINDO. Electrostatic effects, have been included through atomic charges and atomic polarizabilities, calculated at the B3LYP level of theory. The inclusion of electrostatic effects has been shown (through simulations in 4PV and C60) to be crucial to obtain a good qualitative agreement with experiments, for both mobility field and temperature dependence in the single phase. In particular the external reorganization energy, calculated through the polarization of the environment, has been shown to have a great impact on the conduction, shifting the inverse Marcus region and helping CT state separation at the interface (between C60 and anthracene).
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Gonçalves, Thomas. "Contributions à la parallélisation de méthodes de type transport Monte-Carlo." Thesis, Université Grenoble Alpes (ComUE), 2017. http://www.theses.fr/2017GREAM047/document.

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Les applications de transport de particules Monte-Carlo consistent à étudier le comportement de particules se déplaçant dans un domaine de simulation. La répartition des particules sur le domaine de simulation n'est pas uniforme et évolue dynamiquement au cours de la simulation. La parallélisation de ce type d'applications sur des architectures massivement parallèles amène à résoudre une problématique complexe de répartition de charges de calculs et de données sur un grand nombre de cœurs de calcul.Nous avons d'abord identifié les difficultés de parallélisation des applications de transport de particules Monte-Carlo à l'aide d'analyses théoriques et expérimentales des méthodes de parallélisation de référence. Une approche semi-dynamique reposant sur des techniques de partitionnement a ensuite été proposée. Enfin, nous avons défini une approche dynamique capable de redistribuer les charges de calcul et les données tout en maintenant un faible volume de communication. L'approche dynamique a obtenu des accélérations en extensibilité forte et une forte réduction de la consommation mémoire par rapport à une méthode de réplication de domaine parfaitement équilibrée
Monte Carlo particle transport applications consist in studying the behaviour of particles moving about a simulation domain. Particles distribution among simulation domains is not uniform and change dynamically during simulation. The parallelization of this kind of applications on massively parallel architectures leads to solve a complex issue of workloads and data balancing among numerous compute cores.We started by identifying parallelization pitfalls of Monte Carlo particle transport applications using theoretical and experimental analysis of reference parallelization methods. A semi-dynamic based on partitioning techniques has been proposed then. Finally, we defined a dynamic approach able to redistribute workloads and data keeping a low communication volume. The dynamic approach obtains speedups using strong scaling and a memory footprint reduction compared to the perfectly balanced domain replication method
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Hjelm, Mats. "Monte Carlo Simulations of Homogeneous and Inhomogeneous Transport in Silicon Carbide." Doctoral thesis, KTH, Microelectronics and Information Technology, IMIT, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3700.

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The importance of simulation is increasing in the researchon semiconductor devices and materials. Simulations are used toexplore the characteristics of novel devices as well asproperties of the semiconductor materials that are underinvestigation, i.e. generally materials where the knowledge isinsufficient. A wide range of simulation methods exists, andthe method used in each case is selected according to therequirements of the work performed. For simulations of newsemiconductor materials, extremely small devices, or deviceswhere non-equilibrium transport is important, the Monte Carlo(MC) method is advantageous, since it can directly exploit themodels of the important physical processes in the device.

One of the semiconductors that have attracted a lot ofattraction during the last decade is silicon carbide (SiC),which exists in a large number of polytypes, among which3C-SiC, 4H-SiC and 6H-SiC are most important. Although SiC hasbeen known for a very long time, it may be considered as a newmaterial due to the relatively small knowledge of the materialproperties. This dissertation is based on a number of MCstudies of both the intrinsic properties of different SiCpolytypes and the qualities of devices fabricated by thesepolytypes. In order to perform these studies a new full-bandensemble device MC simulator, the General Monte CarloSemiconductor (GEMS) simulator was developed. Algorithmsimplemented in the GEMS simulator, necessary when allmaterial-dependent data are numerical, and for the efficientsimulation of a large number of charge carriers in high-dopedareas, are also presented. In addition to the purely MC-relatedstudies, a comparison is made between the MC, drift-diffusion,and energy-balance methods for simulation of verticalMESFETs.

The bulk transport properties of electrons in 2H-, 3C-, 4H-and 6H-SiC are studied. For high electric fields the driftvelocity, and carrier mean energy are presented as functions ofthe field. For 4H-SiC impact-ionization coefficients,calculated with a detailed quantum-mechanical model ofband-to-band tunneling, are presented. Additionally, a study oflow-field mobility in 4H-SiC is presented, where the importanceof considering the neutral impurity scattering, also at roomtemperature, is pointed out.

The properties of 4H- and 6H-SiC when used in short-channelMOSFETs, assuming a high quality semiconductor-insulatorinterface, are investigated using a simple model for scatteringin the semiconductor-insulator interface. Furthermore, theeffect is studied on the low and high-field surface mobility,of the steps formed by the common off-axis-normal cutting ofthe 4H- and 6H-SiC crystals. In this study an extension of theprevious-mentioned simple model is used.

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Islam, Sharnali. "ATOMISTIC MODELING OF UNINTENTIONAL SINGLE CHARGE EFFECTS IN NANOSCALE FETS." OpenSIUC, 2010. https://opensiuc.lib.siu.edu/theses/209.

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Numerical simulations have been performed to study the single-charge-induced ON current fluctuations (random telegraphic noise) in conventional (MOSFET) and non-conventional (silicon nanowire) nanoscale field-effect transistors. A semi-classical three-dimensional particle-based Monte Carlo device simulator (MCDS 3-D) has been integrated and used in this work. Quantum mechanical space-quantization effects have been accounted for via a parameter-free effective potential scheme that has been proved quite successful in describing charge set back from the interface and quantization of the energy (bandgap widening) within the channel region of the device. The effective potential is based on a perturbation theory around thermodynamic equilibrium and leads to a quantum field formalism in which the size of the electron depends upon its energy. To treat full Coulomb (electron-ion and electron-electron) interactions properly, the simulator implements two different real-space molecular dynamics (MD) schemes: the particle-particle-particle-mesh (P3M) method and the corrected Coulomb approach. For better accuracy, particularly in case of nanowire FETs, bandstructure parameters (bandgap, effective masses, and density of states) have been computed via a 20-band nearest-neighbor sp3d5s* tight-binding scheme. Also, since the presence of single impurities in the channel region represents a rare event in the carrier transport process, necessary event-biasing algorithms have been implemented in the simulator that, while enhancing the statistics, results in a faster convergence in the chan-nel current. The study confirms that, due to the presence of single channel charges, both the electrostatics (carrier density) and dynamics (mobility) are modified and, therefore, simultaneously play important roles in determining the magnitude of the current fluctuations. The relative impact (percentage change in the ON current) depends on an intricate interplay of device size, geometry, crystal direction, gate bias, temperature, and energetics and spatial location of the trap.
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Gali, Sai Manoj. "Modélisation des relations structure / propriétés de transport de charge dans les matériaux pour l'électronique organique." Thesis, Bordeaux, 2017. http://www.theses.fr/2017BORD0693/document.

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Les avancées technologiques et l'intégration massive de dispositifs électroniques nanométriques dans les objets de notre vie quotidienne ont généré une explosion des coûts de R&D, de conception et de production, ainsi que des inquiétudes sociétales quant à l'impact environnemental des déchets électroniques. En raison de procédés de production moins coûteux et à faible impact environnemental, de leur souplesse d’utilisation et de la possibilité de moduler leurs propriétés à l’infini, les molécules et polymères organiques constituent une classe de matériaux prometteuse pour la mise au point de nouveaux dispositifs électroniques. L’électronique organique couvre ainsi un vaste domaine d’applications, parmi lesquelles se trouvent les diodes électroluminescentes, les transistors à effet de champ ou les cellules photovoltaïques. Bien que la plupart de ces dispositifs soient déjà commercialisés, les processus gouvernant leur efficacité à l’échelle atomique sont loin d’être entièrement compris et maîtrisés. C’est en particulier le cas des processus de transport de charge, qui interviennent dans tous ces dispositifs.L'objectif de cette thèse est d’apporter une compréhension fondamentale des processus de transport de charge dans les semiconducteurs organiques, à partir d'approches théoriques combinant dynamique moléculaire, calculs quantiques et simulations Monte Carlo. Ce travail est développé suivant trois axes principaux:(I) Etude des relations liant l'organisation structurale et les propriétés de transport de cristaux moléculaires, et du rôle des fluctuations énergétiques dans des matériaux polymères amorphes. Des simulations Monte Carlo Cinétique (KMC) couplés au formalisme de Marcus-Levich-Jortner pour le calcul des taux de transfert ont été effectués afin de déterminer les mobilités des électrons et des trous au sein de dix structures cristallines de dérivés phtalocyanines. Dans une deuxième étude, une approche similaire a été employée afin de décrire les propriétés de transport de charge au sein d'un copolymère amorphe de fluorène-triphénylamine, ainsi que l'impact des fluctuations énergétiques sur ces dernières. La méthodologie développée permet d'obtenir, pour un faible coût calculatoire, une estimation semi-quantitative des mobilités des porteurs de charge dans ce type de système.(II) Etude de l'impact de contraintes mécaniques sur les propriétés de transport de matériaux organiques cristallins. La réponse électronique et les propriétés de transport de matériaux organiques soumis à une contrainte mécanique ont été étudiés à l'aide de simulations de dynamique moléculaire et de calculs DFT. Le rubrène cristallin et ses polymorphes, ainsi que les dérivés du BTBT, ont été considérés pour cette étude, qui révèle un couplage électromécanique inhabituel entre les différents axes cristallographiques. Les résultats démontrent en particulier que l'anisotropie structurale des monocristaux organiques conduit à une anisotropie du couplage électromécanique.(III) Etude du rôle du polyélectrolyte dans la conductivité des complexes conducteurs. Le polystyrène substitué par du bis(sulfonyl)imide est utilisé comme un contre-ion et un dopant dans les complexes conducteurs PEDOT-polyélectrolytes. En complément des analyses expérimentales, des simulations de dynamique moléculaire couplées à des calculs DFT ont été effectuées dans ces systèmes afin d'analyser l'impact de la conformation et de l'état de protonation du polyélectrolyte sur la conductivité du complexe formé avec le PEDOT.Les études décrites ci-dessus, réalisées sur différents types de matériaux en couplant différents types d'approches théoriques, ont permis d'apporter une compréhension fondamentale des propriétés de transport dans les semiconducteurs organiques. Elles mettent en particulier en évidence l'impact de l'organisation structurale, des interactions intermoléculaires et de l'application de contraintes mécaniques sur la mobilité des porteurs de charges dans ces matériaux
With the advancement of technology, miniaturized electronic devices are progressively integrated into our everyday lives, generating concerns about cost, efficiency and environmental impact of electronic waste. Organic electronics offers a tangible solution paving the way for low-cost, flexible, transparent and environment friendly devices. However, improving the functionalities of organic (opto) electronic devices such as light emitting diodes and photovoltaics still poses technological challenges due to factors like low efficiencies, performance stability, flexibility etc. Although more and more organic materials are being developed to meet these challenges, one of the fundamental concerns still arises from the lack of established protocols that correlate the inherent properties of organic materials like the chemical structure, molecular conformation, supra-molecular arrangement to their resulting charge-transport characteristics.In this context, this thesis addresses the prediction of charge transport properties of organic semiconductors through theoretical and computational studies at the atomistic scale, developed along three main axes :(I) Structure-charge transport relationships of crystalline organic materials and the role of energetic fluctuations in amorphous polymeric organic semiconductors. Kinetic Monte-Carlo (KMC) studies employing the Marcus-Levich-Jortner rate formalism are performed on ten crystalline Group IV phthalocyanine derivatives and trends linking the crystalline arrangement to the anisotropic mobility of electrons and holes are obtained. Subsequently, KMC simulations based on the simpler Marcus formalism are performed on an amorphous semiconducting fluorene-triphenylamine (TFB) copolymer, to highlight the impact of energetic fluctuations on charge transport characteristics. A methodology is proposed to include these fluctuations towards providing a semi-quantitative estimate of charge-carrier mobilities at reduced computational cost.(II) Impact of a mechanical strain on the electronic and charge transport properties of crystalline organic materials. Crystalline rubrene and its polymorphs, as well as BTBT derivatives (well studied high mobility organic materials) are subjected to mechanical strain and their electronic response is analyzed. Employing tools like Molecular Dynamic (MD) simulations and plane wave DFT (PW-DFT) calculations, unusual electro-mechanical coupling between different crystallographic axes is demonstrated, highlighting the role of inherent anisotropy that is present in the organic single crystals which translates in an anisotropy of their electro-mechanical coupling.(III) Protonation-dependent conformation of polyelectrolyte and its role in governing the conductivity of polymeric conducting complexes. Polymeric bis(sulfonyl)imide substituted polystyrenes are currently employed as counter-ions and dopants for conducting poly(3,4-ethylenedioxythiophene) (PEDOT), resulting in PEDOT-polyelectrolyte conducting complexes. Employing MD simulations and DFT calculations, inherent characteristics of the polyelectrolyte like its acid-base behavior, protonation state and conformation, are analyzed in conjunction with available experimental data and the role of these characteristics in modulating the conductivity of resulting PEDOT-polyelectrolyte conducting complexes is highlighted.The above studies, performed on different organic electronic systems, emphasize the importance of inherent characteristics of organic materials in governing the charge transport behavior in these materials. By considering the inherent characteristics of organic electronic materials and systematically incorporating them into simulation models, accuracy of simulation predictions can be greatly improved, thereby serving not only as a tool to design new, stable and high performance organic materials but also for optimizing device performances
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Renoud, Raphaël. "Simulation par la méthode de Monte-Carlo de la charge d'un isolant soumis au bombardement d'un faisceau électronique focalisé." Lyon 1, 1995. http://www.theses.fr/1995LYO10029.

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La caracterisation des materiaux isolants (par exemple par la methode du miroir) passe par une connaissance approfondie de la physique de la charge d'espace. La distribution des charges, la forme du potentiel et du champ electrostatique, ainsi que les rendements de l'emission secondaire, sont autant d'indicateurs essentiels pour apprecier la tenue dielectrique d'un materiau soumis a une contrainte (electrique, mecanique, thermique,). Dans ce cadre, nous simulons le bombardement d'un echantillon isolant par un faisceau electronique tel qu'on le realise dans un microscope electronique a balayage. En utilisant la methode de monte-carlo, il est alors possible de suivre les trajectoires electroniques dans l'echantillon. Dans la premiere partie de ce memoire, nous exposons les fondements theoriques necessaires a notre etude. Nous insistons notamment sur les proprietes des isolants (polarisation, champ electrique, piegeage) et sur la propagation des electrons a l'interieur de ces milieux (modele d'interaction electron-isolant). Nous abordons aussi l'etude du phenomene de l'emission electronique secondaire, dont le role est important pour confronter notre modele a l'experience. L'expose de la technique de simulation de monte-carlo fait l'objet de la seconde partie. Nous y indiquons notamment comment convertir les lois physiques en informations et modeles exploitables par un ordinateur. Nous detaillons en particulier le traitement du champ electrique. Dans la troisieme partie sont exposes les resultats obtenus. Nous calculons alors les taux d'emission secondaire, ce qui nous permet de valider notre modele. Nous pouvons ainsi calculer, a divers instants de la charge, la distribution des charges piegees, en fonction des caracteristiques du materiau, et nous en deduisons le champ et le potentiel en tout point de l'espace. Une etude du taux d'emission secondaire permet de deduire les caracteristiques de piegeage du materiau
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Books on the topic "Monte-Charge"

1

Margat, Claude. Le monte-charge: Roman. Paris: Ecriture, 1992.

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He, Qiaozhi. Dian ti gu zhang yu pai chu. Beijing Shi: Ji xie gong ye chu ban she, 2002.

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-, Keraval Gwen 19, ed. Réveillon en sous-sol. Paris: Magnard jeunesse, 2003.

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Daniel, Dumont, ed. Jonas dans l'ascenseur. Saint-Lambert, Québec: Héritage, 1995.

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Schwab, Adolf J. Field Theory Concepts: Electromagnetic Fields Maxwell's Equations grad, curl, div. etc. Finite-Element Method Finite-Difference Method Charge Simulation Method Monte Carlo Method. Berlin, Heidelberg: Springer Berlin Heidelberg, 1988.

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Field theory concepts: Electromagnetic fields, Maxwell's equations, grad, curl, div, etc. : finite-element method, finite-difference method, charge simulation method, Monte Carlo method. Berlin: Springer-Verlag, 1988.

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Ontario Elevator Safety Task Force. Final report of the Ontario Elevator Safety Task Force =: Rapport final du Groupe de travail sur la sécurité des ascenseurs de l'Ontario. Toronto, Ont: Ontario Elevator Safety Task Force = Groupe de travail sur la sécurité des ascenseurs de l'Ontario, 1989.

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Ontario Elevator Safety Task Force. Final report of the Ontario Elevator Safety Task Force =: Rapport final du Groupe de travail sur la sécurité des ascenseurs de l'Ontario. [Toronto?]: The Task Force, 1989.

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The elevator family. New York: Scholastic, 2004.

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United States. National Aeronautics and Space Administration., ed. A study of a multi-pinned phase CCD detector for use as a star tracker: Final report, July 21, 1994. [Washington, DC: National Aeronautics and Space Administration, 1994.

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Book chapters on the topic "Monte-Charge"

1

Kosina, H., M. Nedjalkov, and S. Selberherr. "Monte Carlo Analysis of the Small-Signal Response of Charge Carriers." In Large-Scale Scientific Computing, 175–82. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/3-540-45346-6_17.

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Koch, Erik, Olle Gunnarsson, and Richard M. Martin. "Screening of a Point Charge: A Fixed-Node Diffusion Monte Carlo Study." In Springer Proceedings in Physics, 22–36. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-642-59689-6_3.

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Muscato, O. "Monte Carlo Verification of an Extended Hydrodynamic Model Describing Charge Carrier Transport in Semiconductors." In Progress in Industrial Mathematics at ECMI 2000, 179–84. Berlin, Heidelberg: Springer Berlin Heidelberg, 2002. http://dx.doi.org/10.1007/978-3-662-04784-2_23.

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Rahmani-Andebili, Mehdi. "Estimating the State of Charge of Plug-In Electric Vehicle Fleet Applying Monte Carlo Markov Chain." In Planning and Operation of Plug-In Electric Vehicles, 211–37. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-18022-5_7.

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Wang, Jianxin, Tiejun Li, Hua Zhang, Jiatao Zhang, Zhuo Chen, Dan Wang, and Lijun Wang. "Particle-In-Cell/Monte Carlo Collisional Simulation of Space Charge Layer Formation and Development in Nitrogen Negative Streamers." In Lecture Notes in Electrical Engineering, 147–54. Singapore: Springer Nature Singapore, 2024. http://dx.doi.org/10.1007/978-981-99-7393-4_14.

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Ishizuka, Hiroaki. "Benchmark of the Polynomial Expansion Monte Carlo Method." In Magnetism and Transport Phenomena in Spin-Charge Coupled Systems on Frustrated Lattices, 115–26. Tokyo: Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55663-3_9.

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Gubernatis, J. E. "The Spatial Dependence of Spin and Charge Correlations in a One-Dimensional, Single Impurity, Anderson Model." In Quantum Monte Carlo Methods in Equilibrium and Nonequilibrium Systems, 216–25. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-83154-6_21.

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Destandau, Alain, and Bétina Schneeberger. "Théâtre Monte-Charge et Théâtre Tuong Viet Nam." In Théâtres français et vietnamien, 151–58. Presses universitaires de Provence, 2014. http://dx.doi.org/10.4000/books.pup.9273.

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Joy, David C. "Charge Collection Microscopy and Cathodoluminescence." In Monte Carlo Modeling for Electron Microscopy and Microanalysis, 114–33. Oxford University PressNew York, NY, 1995. http://dx.doi.org/10.1093/oso/9780195088748.003.0007.

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Abstract Charge collection imaging in the scanning electron microscope, often known by the acronym EBIC (electron beam-induced current), has become a widely used technique for the characterization of semiconductor materials and devices (Leamy, 1982; Holt and Joy, 1990). While there is a substantial literature on the use of EBIC methods to measure semiconductor parameters, such as the minority carrier diffusion length (Leamy, 1982), the majority of charge collected images are interpreted in a purely qualitative manner. Cathodoluminescence (C/L) imaging of semiconductor materials, which is in essence very similar to EBIC, has similarly been used mostly in a picture-taking rather than a data-producing mode. The problem is not that there are no good models to explain the image formation but rather that, in order to provide tractable analytical expressions for the calculation of contrast, it is invariably necessary to make significantly oversimplified assumptions about the interaction of the electron beam with the specimen. In this chapter, we demonstrate how the Monte Carlo models discussed earlier can be used to overcome these problems and make EBIC and C/L more useful techniques for microcharacterization. When an electron beam impinges on a semiconductor, some of the energy deposited by the beam is used to promote an electron from the filled valence band, across the band gap, to the empty or partially filled conduction band (Fig. 7.1). Since the valence band was initially full, the removal of an electron leaves behind a “hole” that has all the physical properties of an electron but carries a positive charge. For each electron promoted across the band gap, one hole is formed, so it is convenient to consider the two components together and talk of an electron-hole pair.
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Chandra Sahu, Bharat. "Organic Corrosion Inhibitors." In Introduction to Corrosion - Basics and Advances [Working Title]. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.109523.

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Organic corrosion inhibitors are preferred due to its environmental friendly and effectiveness at a wide range of temperatures. The efficiency of an organic inhibitor depends on the size of the organic molecule, aromaticity, type, and number of bonding atoms or groups in the molecule (either π or σ), nature and surface charge, the distribution of charge in the molecule, and type of aggressive media. The presence of polar functional groups with S, O, or N atoms in the molecule, heterocyclic compounds and pi electrons present in the molecule also increases the efficiency of these organic corrosion inhibitors. The use of computational chemistry such as density functional theory (DFT), molecular dynamic simulation (MD), Monte Carlo (MC) simulations, and quantitative structure-activity relationship (QSAR) modeling has been applied for study of corrosion inhibition properties of organic compounds. This chapter will explain about theoretical and computational study of organic compounds as corrosion inhibitors.
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Conference papers on the topic "Monte-Charge"

1

Gallagher, Dennis J., Raymond Demara, Gary Emerson, Wayne W. Frame, and Alan W. Delamere. "Monte Carlo model for describing charge transfer in irradiated CCDs." In Photonics West '98 Electronic Imaging, edited by Morley M. Blouke. SPIE, 1998. http://dx.doi.org/10.1117/12.304563.

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Rengel, Raul, Jose M. Iglesias, Elena Pascual, and Maria J. Martin. "Monte Carlo modeling of mobility and microscopic charge transport in supported graphene." In 2015 10th Spanish Conference on Electron Devices (CDE). IEEE, 2015. http://dx.doi.org/10.1109/cde.2015.7087445.

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Novikov, Sergey V., and Anatoly V. Vannikov. "Monte Carlo simulation of charge carrier transport in locally ordered dipolar matrices." In Optical Science, Engineering and Instrumentation '97, edited by Stephen Ducharme and James W. Stasiak. SPIE, 1997. http://dx.doi.org/10.1117/12.290231.

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Maqsood, Ishtiaq, Lance D. Cundy, Matt Biesecker, Jung-Han Kimn, Elise Darlington, Ethan P. Hettwer, Sabina Schill, and Venkat Bommisetty. "Charge transport kinetics in organic bulk heterojunction morphologies: Mesoscale Monte Carlo simulation analysis." In 2014 IEEE 40th Photovoltaic Specialists Conference (PVSC). IEEE, 2014. http://dx.doi.org/10.1109/pvsc.2014.6925261.

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Wang, Zhenwei, Xiaomin Zhu, and Qian Pu. "Siting public charge stations for taxis in Beijing based on Monte Carlo simulation." In 2016 International Conference on Logistics, Informatics and Service Sciences (LISS). IEEE, 2016. http://dx.doi.org/10.1109/liss.2016.7854403.

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Ingrosso, G., L. Selmi, and E. Sangiorgi. "Monte Carlo Simulation of Program and Erase Charge Distributions in NROM(TM) Devices." In 32nd European Solid-State Device Research Conference. IEEE, 2002. http://dx.doi.org/10.1109/essderc.2002.194901.

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Pasmore, Tom A., J. Daniel Harper, Julian Talbot, and Hilary S. Lackritz. "Monte Carlo Simulations of Charge Transport in Polymers for Second Order Nonlinear Optics." In Organic Thin Films for Photonic Applications. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/otfa.1993.wd.10.

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In order to obtain sufficient noncentrosymmetric Chromophore orientation to achieve second order nonlinear properties in a molecularly doped polymer, a very strong field must be applied during poling. The resultant charge transfer induced by the strong field behaves very differently from currents found in semiconductors or metals. A Monte Carlo simulation has been developed to model charge carriers moving through a poled polymer single layer film. The program consists of a lattice containing 36,000 hopping sites with a Gaussian distribution of site energies. The hopping behavior can be manipulated by changing input variables including the temperature, magnitude of the applied field, concentration of the chromophores, overlap parameter, and the Gaussian width of the distribution of site energies. We have also developed a simulation based a random distribution of sites instead of the lattice configuration, and are currently examining the relationship between energetic and positional disorder. We have constructed a preliminary charge transport model which can predict current as a function of the inputs, positional disorder and energetic disorder. Thus far, models available in the literature consider only charge migration in lattice based, semi-infinite crystals, which are not suitable for polymeric materials.
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He, Xingxi, and Donald J. Leo. "Monte-Carlo Simulation of Ion Transport at the Polymer-Metal Interface." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-79765.

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The transport of charge due to electric stimulus is the primary mechanism of actuation for a class of polymeric active materials known as ionomeric polymer transducers. Continuum-based models of ion transport have been developed for the purpose of understanding charge transport due to diffusion and migration. In this work a two dimensional ion hopping model has been built to describe ion transport in ionomeric polymer transducer (IPT) with Monte-Carlo simulation. In the simulation, cations are distributed on 50nm × 50nm × 1nm (or 50nm × 10 nm × 1nm) lattice cells of IPT while the same number of negative charges are uniformly scattered and fixed as background. In the simulation, thermally activated cations are hopping between multiwell energy structures by overcoming energy barriers around with a hopping distance of 1nm during each time step. A step voltage is applied between the electrodes of the IPT. In one single simulation step, coulomb energy, external electric potential energy and intrinsic energy of the material are calculated and added up for the energy wells around the cations. And then hopping rates in every potential hopping direction are obtained. Due to the random nature of the ion transitions, a weighting function from Monte-Carlo algorithm is added in to calculate the ion hopping time. Finally hopping time is compared, the minimum hopping time is chosen and one hopping event is completed. Both system time and ions distribution are updated before the next simulation loop. Periodic boundary conditions are applied when ions hop in the direction perpendicular to the electric field. The influence of the electrodes on both faces of IPT is presented by the method of image charges. The charge density at equilibrium state is compared with the result from a continuum-based model. The property of charge density has charge neutrality over the central part of the membrane and the charge imbalance over boundary layers close to the anode and cathode. Electric field distribution is obtained after charge distribution. After it is demonstrated that ion hopping model leads to the results qualitatively matching the property of IPT, the paper uses the model to analyze the polymer-metal interface when the electrode shape inside transducer varies.
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Song, Yucheng, Zhiliang Xia, Jinfeng Yang, Gang Du, Jinfeng Kang, Ruqi Han, and Xiaoyan Liu. "Simulation of flash memory including charge trapping and de-trapping by Monte Carlo method." In 2006 8th International Conference on Solid-State and Integrated Circuit Technology Proceedings. IEEE, 2006. http://dx.doi.org/10.1109/icsict.2006.306482.

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"Kinetic Equation Method and Monte Carlo Method for Charge Carriers Dynamics Description in Diamond." In International Conference on Photonics, Optics and Laser Technology. SCITEPRESS - Science and and Technology Publications, 2014. http://dx.doi.org/10.5220/0004809801220126.

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