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Full-Text Articles in Physical Sciences and Mathematics
Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo
Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo
Chemistry Theses and Dissertations
Simulating excitation energy transfer (EET) in molecular materials is of crucial importance for the development of and understanding of materials such as organic photovoltaics and photosynthetic systems and further development of novel materials. The Hierarchy of Pure States (HOPS) is an exact framework for the time evolution of an open quantum system in which a hierarchy of stochastic wave functions are propagated in time. The adaptive HOPS (adHOPS) method achieves size-invariant scaling with the number of simulated molecules for sufficiently large aggregates by using an adaptive basis that moves with the excitation through the material. To demonstrate the power of …
Heterogenous Reduction Of Co2 Over Boron-Rich Alb2, Jose C. Berger
Heterogenous Reduction Of Co2 Over Boron-Rich Alb2, Jose C. Berger
Honors Undergraduate Theses
Evidence suggests that the recent drastic changes in the global climate have been caused by greenhouse gases, especially CO2. As a result, scientists are aiming to develop processes that either minimize the production of these gases or convert them into products of higher value. To that end, the catalytic properties of a two-dimensional boron-rich material were investigated. Herein is reported that such a material can reduce CO2 into benzene, C3 species, and C4 species at relatively low temperatures (225-450 ℃) and pressures (0.38 MPa). Current data suggest that a low-temperature induction period (e.g., 225 ℃) …
Multiscale Modeling Of Carbon Nanotube Synthesis In A Catalytic Chemical Vapor Deposition Reactor, Jonathan Troville
Multiscale Modeling Of Carbon Nanotube Synthesis In A Catalytic Chemical Vapor Deposition Reactor, Jonathan Troville
Browse all Theses and Dissertations
The bottom-up analysis of Carbon Nanotube synthesis is not well understood. Specifically, the question as to how carbon adsorbs to a substrate inclusive of a supported catalyst may lead to the energetically favorable structure of a hexagonal close- packed structure along the wall, or walls, of the tube. A first time simulation using COMSOL Multiphysics has been generated in order to capture the gas-phase mech- anism which leads to carbon production. It is thought that the carbon adsorbs and the walls are formed from the bottom up and the inside out for multi-wall CNTs. The studies involved accurately setting up …
Conditions For Deterministic Limits Of Markov Jump Processes : The Kurtz Theorem In Chemistry, Ada Anna Sedova
Conditions For Deterministic Limits Of Markov Jump Processes : The Kurtz Theorem In Chemistry, Ada Anna Sedova
Legacy Theses & Dissertations (2009 - 2024)
A theorem by Kurtz on convergence of Markov jump processes is presented as it relates