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 20 of 148 for “"Dynamic simulations"”.
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Dynamic simulations of particle suspensions subjected to an external electric-field
… fields. Such particles experience both hydrodynamic and electrostatic interactions. The hydrodynamic force acting on the particles is determined using the Stokesian dynamics method under the assumption that the Reynolds number is much smaller than 1, while the electrostatic force is …
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Structure and Property of Polymers and Biopolymers from Molecular Dynamic Simulations
… to determine their functions. Molecular dynamics (MD) simulations have a unique advantage to explore the structure and property of polymers and biopolymers from the molecular level. In the dissertation, MD simulations were conducted to study the mechanisms of various biological and …
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Small Molecules as Amyloid Inhibitors: Molecular Dynamic Simulations with Human Islet Amyloid Polypeptide (IAPP)
… features that impede IAPP aggregation, molecular dynamics (MD) simulations were performed on a model fragment of IAPP(20-29) in the presence of morin, quercetin, dihydroquercetin, epicatechin, and myricetin. Contacts between Phe23 residues are critical to oligomer formation, and small-molecule …
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Dynamic simulations of colloidal dispersions: sticky and polarizable particles as building blocks for novel materials
… structures. In this thesis, we use Brownian dynamics (BD) simulations to efficiently explore a novel composite colloidal system and two processing schemes that lead to interesting colloidal materials. Computation can only help to accelerate materials design if simulations include accurate …
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Development of advanced numerical algorithms for kinetic and dynamic simulations of irradiated systems : kinetic Monte Carmelo and dislocation dynamics
… kinetic Monte Carlo (kMC) and Dislocation Dynamics (DD). The first one aims to describe the diffusion and accumulation of de¬fects created in Radiation Damage, and the second follows the evolution of an ensemble of dislocations responding under some set of external loading conditions. Both …
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Implication of the Jensen's inequality for system dynamic simulations : application to a plug & play integrated refinery supply chain model
… is the effect of considering uncertainty to a dynamic model because of Jensen's Inequality. This is done using as an example the supply chain of a refinery, which illustrates that the difference between probable and expected results can be significant, arguing that the distributions and …
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MASFENON: a multi-agent HPC framework for dynamic simulations of interconnected complex systems [MASFENON: un framework HPC multi-agente per simulazioni dinamiche di sistemi complessi interconnessi]
La comprensione e la simulazione di sistemi dinamici complessi richiedono framework computazionali in grado di catturarne i comportamenti temporali, gerarchici e non lineari. I tradizionali modelli statici o compartimentali non riescono a rappresentare la natura fine e in evoluzione di questi …
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Hydrodynamic Simulations of Colloidal Gels: Microstructure, Dynamics, and Rheology
The microstructure, dynamics, and rheology of colloidal suspensions with short-range depletion attraction and long-range electrostatic repulsion are studied using equilibrium predictions and a new algorithm for dynamic simulations. A focus is made on those combinations of attraction and repulsion …
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BIOWINTM Modeling of the Startup of an Anaerobic Digester Used in Wastewater Treatment Plants
… can be addressed by computer modeling and simulations of different operating conditions, which is a cost-effective solution in comparison to experimentation. In this research, the commercially available BioWinTM software was used to build an Anaerobic Digestion Model (BioWinTM model) for …
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Using Unnatural Amino Acids and Nonnative Cofactors for Metalloprotein Design and Engineering
… in a modular and accumulative fashion. Molecular dynamic simulations indicate that these changes may be due to the steric effects of the linker arms inside the protein cavity. The realization that the covalent anchors exert effects through interaction with substrates entering the pocket will help …
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Large Scale Simulations of Particulate Systems Using the PME Method
… its accuracy and speed relative to Stokesian dynamics and spectral boundary integral computations. The speed of the algorithm is such that simulations of 4096 particles may be run on an IBM RS6000 workstation. Memory requirements are modest, and extension of the method to multiple-processors …
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Adaptive Geometric Numerical Integration of Mechanical Systems
… methods. As a specific application we consider dynamic simulations of rolling bearings and rotor dynamical problems. The work is part of a research collaboration between SKF (www.skf.com) and the Centre of Mathematical Sciences at Lund University.
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Computational modeling of trabecular bone in lower extremity injuries due to impact
… thesis to capture via an in silico approach the dynamic and quasi-static responses of the trabecular bone. To achieve this goal, we conducted large scale parallel finite element simulations on biofidelic and biomimetic morphological models of trabecular bone. The biofidelic model was developed …
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Modeling, Simulation, and Optimization of large-Scale Commercial Desalination Plants
… equation-solving approaches for steady-state and dynamic simulations of large-scale commercial MSF desalination plants using ASPEN PLUS (Advanced System for Process Engineering PLUS) and SPEEDUP (Simulation Program for Evaluation and Evolutionary Design of Unsteady Processes) marketed by Aspen …
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Turbulent Methane Oxygen CFD Thermal Effects on Rotating Detonation Engine
… under 1 second short pulse runs. Computer fluid dynamic simulations, using methane Lower Heating Value, show the current radially injected mixing design and copper & stainless-steel material choice to provide enough thermal management benefits. The transient and steady state thermal benefits of …
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Fast simulation methods for soft matter hydrodynamics
… development of methods to perform large scale dynamic simulations of hydrodynamically interacting colloidal particles undergoing Brownian motion. Approximations to the hydrodynamic interactions between particles are built from the periodic fundamental solution for flow at zero Reynolds number …
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A thermofluid network-based methodology for integrated simulation of heat transfer and combustion in a pulverized coal-fired furnace
… the coal/air/flue gas cycle for steady-state and dynamic operational scenarios, in an integrated manner. The furnace flue gas side can be modelled using a suitable zero-dimensional model in a quasi-steady manner, but this will only provide an overall heat transfer rate and a single gas …
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Ligand Binding and Structural Dynamics in C-Type Cytochromes
The first molecular dynamic simulations of the interaction of cyt c and yeast bc1 complex are described. Contrary to results from crystallographic studies, the simulations reveal multiple dynamic hydrogen bonds and salt bridges in the cyt c-c 1 interface. A novel structural change in cyt c is also …
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Modeling of Therapeutic Drugs, Polymers, and Self-Assembling Peptides
… In particular, we conducted atomistic molecular dynamics simulations to study systems in three main areas: A) small drugs and therapeutic polymers, B) therapeutic peptides, and C) materials based on self-assembled peptides. A) We designed and investigated antivirals based on sulfoglycodendrimers …
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An illuminated workspace for iterative design
… physical models, 2-D images, digital models, and dynamic simulations - in the early stage of design and allows for an easy transition between physical and digital modeling in the process of landscape design.
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