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Showing 1 to 20 of 23 for “"Multiscale simulation"”.
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Multiscale Simulation and Optimization of Copper Electrodeposition
… KMC algorithms were also developed for the simulation of electrochemical nucleation and growth. Compared to the regular serial KMC algorithm, the developed parallel algorithms are able to speedup simulations and study large systems which may not be addressed by a single processor due to …
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Multiscale Simulation of Copper Nucleation on Gold
The simulation model was linked to a continuum resistive-substrate code in order to simulate copper nucleation along a resistive gold substrate. The linkage was achieved in a manner similar to Sequential Coupling, eliminating the need for parallel communication between KMC simulations along the …
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Multiscale simulation of methane assisted fluidized bed biomass gasification
… network model (CRNM) enabling the steady-state simulation of a variety of feedstocks over a wide-range of conditions. The CRNM consists of three independently validated and parameterized sub-models that consider i) particle devolatilization, ii) char conversion, and iii) hydrodynamics and …
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Multiscale Simulation of Thermocline Energy Storage for Concentrating Solar Power
… for future commercial implementations. A multiscale numerical approach is conducted to investigate tank behavior at both a device level for comprehensive short-term analysis and at a system-level for reduced-order long-term analysis.</p> <p>A computational fluid dynamics (CFD) model is …
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Multiscale simulation of frequency dependent line models and network equivalents
… and so leads to the adoption of different simulation tools. For instance, fast transients related to switching maneuvers require time-steps of microseconds while slow transients, related to energy exchange between generators, demand timesteps of milliseconds. However, the need to assess …
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Novel materials, computational spectroscopy, and multiscale simulation in nanoscale photovoltaics
… so far in nanoscale PV. To this end, we employed simulation techniques generally falling under the umbrella of ab initio atomistic electronic structure methods, including density functional theory (DFT) and the GW-Bethe-Salpeter approach. Proof-of-concept PV devices were fabricated and tested …
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Multiscale Simulation of Atmospheric Pressure Pulsed Discharges Used in Polymer Surface Functionalization
An integrated incompressible fluid dynamics model was developed to investigate the impact of gas flow on radical generation and surface treatment. Convective gas flow alters the relative abundance of reactive species in the discharge that affects the surface composition. Continuous surface …
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Multiscale simulation of heterophase polymerization : application to the synthesis of multicomponent colloidal polymer particles
… has been investigated using suitable numerical simulation techniques at their corresponding time and length scales. These methods, which include Molecular Dynamics (MD) simulation, Brownian Dynamics (BD) simulation and kinetic Monte Carlo (kMC) simulation, have been found to be very powerful and …
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Multiscale simulation of viscoelastic flows : applications to kinetic theory models of polymer melts and liquid crystalline polymers
… research has been focused on combining molecular simulations and traditional fluid mechanics computations to simulate the behavior of polymeric liquids in a fabrication process. These simulation approaches require solution of the coupled set of the equations of change, the governing equations from …
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Investigation of the Influence of a Model Additive System on Copper Electrodeposition: Integration of Experiments on the Surface Morphology Evolution With Multiscale Simulation
In the last chapter, copper electroplating behavior on electrodeposited ruthenium surface was briefly discussed.
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Multiscale Modeling and Applications in Nanotribology
A concurrent multiscale modeling approach to scaling up amorphous materials using Pseudo Amorphous Cell (PAC) is proposed. This approach is derived in detail for 2D case. It is then validated by performing multiscale simulation of nanoindentation on a 2D polymer substrate. A good agreement between …
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Simulations of Biological Ion Channels by Using the Shockley -Read -Hall Formalism
… It encompasses both steady-state and transient simulations. This method is a promising component to be integrated into the multiscale simulation framework.
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MODELING OF INTERFACE STRENGTH AS WELL AS INTERFACE DEFORMATION BASED ON NANOMECHANICS AND DEVELOPMENT OF INTERFACE DATABASE SYSTEMS
… interfacial systems are analyzed using a multiscale simulation framework that combines explicit three-dimensional molecular dynamics simulations with finite element simulations that take into account explicit microstructure in a three-dimensional hierarchy. The analyses focus on the shear …
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Deformation behaviour of additively manufactured microlattice structures : a micro-structural investigation
… was verified against experimental result by multiscale simulation where the stochastic voids distribution was considered. The establishment of the size-dependent characterization framework explained the age old anomaly of bilinear Hall-Petch relationships caused by size-effect in 316L …
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Multiscale modeling in granular flow
… The spot model can be used as the basis of a multiscale simulation technique which can accurately reproduce the flow in a large-scale discrete element simulation of granular drainage, at a fraction of the computational cost. In addition, the simulation can also successfully track microscopic …
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Development of detectors for the monitoring of mixed radiation fields
… pixelated readout electronics. A comprehensive simulation framework combining GEANT4, TCAD Sentaurus, and Allpix$^2$ is employed to optimize the cavity geometry by evaluating neutron capture probability, charge generation, transport, and collection efficiency. The integration of detailed …
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A Particle-Based Multi-Scale Simulation Procedure within the Material Point Method Framework
… have underscored the need for an effective multiscale procedure for simulating the responses of discrete nano and sub-micron structures and assemblies to various extreme loading conditions. In this dissertation, a particle-based multi-scale simulation procedure is proposed with a concurrent …
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Exploring heat transfer at the atomistic level for thermal energy conversion and management
… valid due to size effects. Atomistic level simulation can provide powerful insights into the microscopic processes governing heat conduction, and is the focus of this thesis. In this thesis, we first introduce atomistic techniques to investigate phonon transport in bulk crystals. We start …
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Cellular strategies for chemotactic navigation in complex chemical environments
… I employ a number of computational tools and simulations to demonstrate my key arguments. The second component is a theoretical discussion on how cells navigate and make optimal decisions in such noisy environments. This subject raises a number of interesting questions pertaining to control …
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Modeling nanoscale transport phenomena: Implications for the continuum
… where applicable. For instance, molecular simulations enable us to predict the solvation structure around ions and describe the diffusion of water in salt solutions. In another case, we find that in the absence of interfacial effects, the stagnation flow produced by two opposing nanojets …
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