Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"Materials Modeling"”.
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Multiresolution methods for materials modeling via coarse-graining
(cont.) time, while obtaining useful information about the thermodynamic behavior of the system. We show how statistical mechanics can be formulated using the wavelet transform as a coarse-graining technique. For small systems in which exact enumerations of all states is possible, we illustrate how …
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Improving first principles-based methods for correlated materials modeling
… while studying transition-metal based correlated materials. The delocalization and static correlation errors inherent in such approximations makes it challenging to study these systems with their localized d electrons and their open shell character. Beyond transition-metals, an insufficient …
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Fast algorithm and surface integral equations for two-dimensional materials modeling
… the multi-body problem and other two-dimensional materials.
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Improving Existing and Discovering New Hydrogen Storage Materials Using Computational Materials Modeling
Alternative energy is currently one of the most active research areas in science. Lessening our dependence on fossil fuels has economic, environmental, and political benefits. With almost one-third of US energy going into transportation, a large piece of the puzzle is developing an alternative …
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FEMxDEM double scale approach with second gradient regularization applied to granular materials modeling
… for geotechnical problems involving granular materials. The Finite Element Method (FEM) and the Discrete Element Method (DEM) are simultaneously applied to solve, respectively, the structural problem at the macro-scale and the material microstructure at the microscale. The advantage of using …
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Applications of photolithographic techniques : materials modeling for double-exposure lithography and development of shape-encoded biosensor arrays
… is not possible without the development of new materials with nonlinear response to exposure dose. Several materials have been proposed to implement a nonlinear response to exposure including re- versible contrast enhancement layers (rCELs), two-photon materials, interme- diate state two-photon …
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Atomistics of defect nucleation and mobility : dislocations and twinning
Multiscale materials modeling has emerged in recent years as a significant concept and the only viable approach to understand the mechanical response of materials by linking modeling research at different length scales and time scales, including quantum mechanics, atomistics modeling, mesoscale …
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Voxelized Atomic Structure Framework for Atomistic Modeling of Multifunctional Materials
… considered the smallest relevant length scale in materials modeling, and thus form the foundation of the multiscale physics governing the material response. This work introduces a new Voxelized Atomic Structure (VASt) framework for formulating physics-based, high-fidelity reduced-order material …
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Deep Learning for the modeling and design of artificial electromagnetic materials
<p>Artificial electromagnetic materials (AEMs) are materials that exhibit unusual electromagnetic properties. With sub-wavelength, periodic structures, AEMs can achieve incredible abilities to manipulate light, like the cloaking effect of the “invisibility cloak” in the Harry Potter movie. Apart …
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Mine to Table: Technology and Policy Strategies for Sustainable Mineral Supply Chains in the Low-Carbon Energy Transition
… commodities. Here we introduce GLOMBO (GLObal Materials modeling using Bayesian Optimization), a generalized economics-informed material flow model that captures the dynamics of key mineral commodities with minimal training data inputs. Building upon established material flow and economic …
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Enhanced Multiscale Modeling of Wetting Phenomena on Surfaces with Tailored Properties for Energy Devices
L'abstract è presente nell'allegato / the abstract is in the attachment
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Atomic and electronic structure studies of nano-structured systems : Carbon and related materials
Modeling in the framework of density functional theory has been conducted on carbon nanotubes and graphene nano-structures. The results have been extended to non-carbon systems such as boron nanostructures. Computational studies are complemented by experimental methods to refine the structural …