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.
Results
Showing 1 to 17 of 17 for “"multiscale simulations"”.
-
Multiscale Simulations of Dynamics of Ferroelectric Domains
… success of first-principles methods, large-scale simulations of dynamics in oxides at finite temperature can still only be performed using classical atomistic potential. We first develop a model potential based on principles of bond-valence and bond-valence vector conservation. The model …
-
Autonomous hierarchical adaptive mesh refinement for multiscale simulations
Modern high-resolution numerical simulations of multiscale physical phenomena require enormous computer resources; however, these resources are largely wasted on subdomains whose solutions do not require such high resolutions. Adaptive mesh refinement (AMR) addresses this problem by providing a …
-
Understanding Interfacial Kinetics of Catalytic Carbon Dioxide Transformations from Multiscale Simulations
Carbon dioxide (CO2), as a greenhouse gas, has shown to achieve the highest level in history, causes the global warming issue, leading to a 1.2 ℃ increase of the global average temperature. The consumption of fossil fuels is one of the main reasons that cause CO2 emission. Current industrial …
-
Multiscale Simulations of Phosphatidylinositol Bisphosphate: Understanding Its Biological Role Through Physical Chemistry
… in the head group of PtdIns(3,5)P2. We used multiscale computational techniques, ranging from quantum-level electronic structure calculations to all-atom molecular dynamics simulations of bilayers to characterize the biological role of PtdInsP2. Our results demonstrate that the different …
-
Multiscale Simulations of Nanofabricated Structures: Application to Copper Electrodeposition for Electronic Devices
*This dissertation is a compound document (contains both a paper copy and a CD as part of the dissertation). The CD requires the following system requirements: Microsoft Office.
-
Multiscale simulations of the aortic heart valve : applications in disease and surgery
… that enables communication between simulations of the different length scales. Three simulations are created within that framework. At the cell scale, the interaction between a single valvular interstitial cell and its surrounding matrix is described. At the tissue scale, a model is …
-
Additive-Assisted Nucleation and Growth of Thin Films: Controlled Experiments and Multiscale Simulations
… 1 and 10 ppm Cl-, respectively). Island dynamic simulations for copper deposition onto a patterned gold substrate were compared to experimental observations. The computational results were qualitatively similar to the additive trends observed experimentally. However, the simulations indicated …
-
MULTISCALE SIMULATIONS OF THERMAL TRANSPORT IN GRAPHENE-BASED MATERIALS AND ACROSS METAL-SEMICONDUCTOR INTERFACES
The rapid advance in modern electronics and photonics is pushing device design to the micro- and nano-scale, and the resulting high power density imposes immense challenges to thermal management. When device size shrinks to the same order of or even below the wavelength or mean-free-path of heat …
-
Multiscale Modeling of Biomolecular Complexes
… scale events. Molecular dynamics (MD) simulations are well suited to study the structural dynamics of such complexes in atomic detail. However, large complexes undergoing conformational changes or systems where atomic structures of all components are not available call for the …
-
Multiscale hybrid simulation of brittle fracture
… tip, creating a complex and strongly coupled multiscale system. This thesis reports the results of multiscale simulations of the brittle fracture of silicon on the (111) cleavage plane. The simulations are made possible by combining a quantum mechanical description of the processes taking …
-
AI-Driven Discovery and Multiscale Computational Frameworks for Carbon-Based Materials
… integrates generative artificial intelligence, multiscale simulations, and reactive dynamics to accelerate research central to carbon-to-X technologies. Chapter 2 establishes a one-directional workflow in which a generative AI model autonomously proposes novel metal–organic frameworks (MOFs) for …
-
Computational Investigation of Protein-Membrane Systems Involved in Cellular Trafficking
… by BAR domains at four levels of resolutions. Multiscale simulations elucidated how different types of BAR domain lattices determine the membrane curvature generated. Formation of entire membrane tubes by BAR domain lattices over time scales of 200 microseconds was observed in molecular …
-
Molecular understanding of osmosis and a multiscale framework to investigate confined fluid properties
… semi-permeable membranes. Second, we develop a multiscale framework to investigate fluids in confinement. Since the atomistic simulations are extremely computational, they become intractable at very large length scales. Also, the classical continuum theory breaks down at the atomistic level. …
-
Efficient Time Stepping Methods and Sensitivity Analysis for Large Scale Systems of Differential Equations
… and engineering require large-scale numerical simulations of complex systems described by differential equations. These systems are typically multi-physics (they are driven by multiple interacting physical processes) and multiscale (the dynamics takes place on vastly different spatial and …
-
Discovery of mechanisms and methods for surface-based defect engineering in oxide semiconductors using liquid water
… of experimental measurements and computational simulations is still lacking in most of the literature; therefore, this thesis seeks to clarify such questions by combining isotope diffusion experiments and computational simulations. This thesis covers several domains of defect engineering from …
-
Two-scale modeling of transport mechanisms and quality changes during frying of foods
… the product. Hybrid mixture theory (HMT) based multiscale modeling approach was employed to study transport mechanisms during frying of snack foods. Multiscale simulations studies on the frying of rice crackers and chicken nuggets provided useful information about the nature of transport in …
-
Molecular determinants of conductance and charge-selectivity in pentameric ligand-gated ion channels
… modeling is a highly suitable technique. Simulations can both verify inferences made using electrophysiology while simultaneously providing the resolution needed to extend the mechanism to an atomic scale. Here, two biophysical properties of pLGICs, charge selectivity and conductance, are …