Ciencias Exactas y Ciencias de la Salud
Permanent URI for this collectionhttps://hdl.handle.net/11285/551039
Pertenecen a esta colección Tesis y Trabajos de grado de las Maestrías correspondientes a las Escuelas de Ingeniería y Ciencias así como a Medicina y Ciencias de la Salud.
Browse
Search Results
- Deep learning framework to predict and generate new fluorescent molecules from experimental data(Instituto Tecnológico y de Estudios Superiores de Monterrey, 2025-07) Azizi, Mina; Aguirre Soto, Héctor Alán; emipsanchez; Ray, Mallar; Bernal Neira, David Esteban; Mendoza Cortés, José Luis; School of Engineering and Sciences; Campus Monterrey; Flores Tlacuahuac, AntonioFluorescent molecules play important roles in biological imaging, diagnostics, and materials science. However, identifying efficient and effective fluorophores remains challenging, as traditional trial-and-error experimentation and in silico computations are both costly and time-consuming. To address this, this thesis presents a deep learn- ing approach to streamline the discovery process by predicting optical properties and generating novel fluorescent molecules directly from experimental data. The study is based on FluoDB, a publicly available dataset collected from the literature, containing over 55,000 fluorophore–solvent pairs with experimentally measured optical prop- erties. Graph Convolutional Network (GCN) models were trained to predict four key optical properties and effec- tively captured complex structure–property relationships, achieving R² values ranging from 0.49 to 0.87 across the different targets. A Conditional Variational Autoencoder (CVAE) was also implemented to generate novel fluores- cent molecules based on solvent identity and target absorption range. In total, 2573 valid and structurally diverse molecules were generated, with a variety of predicted optical behaviors. Together, the predictive model and genera- tive models provide a useful and data-driven approach to accelerate exploration and design of functional fluorescent materials.
- Lab-scale modular platform to study coiled-flow inverters (CFI) as candidates for continuous-flow photoreactor units: A case study based on the oxidative degradation of fluorescein induced by visible light in the presence of ZnO-APTMS-Au micro/nano-particles in aqueous suspension(Instituto Tecnológico y de Estudios Superiores de Monterrey, 2020-12-04) Tiwari, Chinmay Pramodkumar; Aguirre Soto, Héctor Alán; tolmquevedo; Gallo Villanueva, Roberto Carlos; Contreras Cruz, David Atahualpa; López Guajardo, Enrique Alfonso; School of Engineering and Sciences; Campus MonterreyVisible light-driven continuous-flow photochemistry has gained widespread recognition lately and is employed in many innovatively designed photoreactors. Out of the two main categories, slurry reactors are found to have a better reputation in terms of achieving competitive photon efficiencies when compared to immobilized catalyst type reactor designs. However, several obstacles had stalled the broad-scale implementation of this beneficial process. A few of the main imminent challenges include combating light attenuation by better mixing in continuous-flow of the suspension to allow the use of the higher photocatalyst content and require lower photon consumption. Also, the difficulties in the fabrication of intricate glass-based photoreactor designs are one of the significant challenges. An inherently better-designed reactor which deals with the common problems of conventional photoreactors is required. This thesis presents a flexible platform to study photoreactors, where a coiled flow inverter—a well-established static mixer design— is used as a micro/milli-fluidic device. The CFI is incorporated as a photoreactor for the first time for a continuous flow photodegradation study of an organic model pollutant, fluorescein, with ZnO catalyst functionalized with APTMS and Au nanoparticles to make it visible-light absorptive. Flow inversions leading to chaotic advection occurring in the CFI combats light attenuation. Due to superlative mixing coupled with a highly efficient visible light source, our photo-CFI stands to be in top slurry reactor designs as per the recently established PSTY benchmark, valued at 2.97×10^−2 (m^3 treated water day^-1 m^-3 reactor kW^-1). A brief study on the uni- and multi-axial light arrangement for complex geometries was used to analyze the effect of geometry/lighting arrangement and ensure uniform irradiation of the photo-CFI. A discussion of dye-degradation products surface interaction with photocatalyst was carried out to analyze possible explanations for an observed destabilization of the suspension during reaction, leading to depositions in the reactor. SLA based additive manufacturing is tested and projected to be a superior alternative for rapid prototyping of intricate transparent photoreactor designs in lieu of conventional glass blowing techniques of complex geometries such as those required for static mixers like the photo-CFI.