Desarrollo de interfaces de electrodos para la detección electroquímica de Bisfenol A: Estudio teórico

JAZMIN DELGADO AVILEZ (2023, [Tesis de maestría])

El bisfenol A (BPA), es un contaminante de origen industrial presente en efluentes y

aguas naturales, que representa un alto riesgo para el entorno ambiental y para la salud humana debido a su inherente toxicidad y su limitada capacidad de degradación. En este contexto, los sensores electroquímicos, generalmente basados en electrodos de carbono, son herramientas fundamentales con el propósito de detectar y cuantificar esta molécula. Sin embargo, estos dispositivos enfrentan desafíos sustanciales derivados de la inactivación electroquímica, un fenómeno atribuido a la formación de una capa aislante o polimerización durante el proceso de detección. La descripción de los mecanismos de reacción BPA/superficie del electrodo puede ser útil para identificar los sitios activos y contribuir a la elucidación del proceso de polimerización.

En esta investigación, se implementó un estudio teórico mediante Teoría de Funcionales de la Densidad (DFT) con el propósito de analizar con profundidad las interacciones entre el BPA en sus diversos estados de oxidación: oxidada (O), reducida (R) y monoprotonada (r*) y materiales de carbono. A tal efecto, se empleó el grafeno funcionalizado (plano basal, borde tipo silla y zigzag) como modelo representativo de la superficie del electrodo. Finalmente se evalúan las posibilidades de la dimerización del BPA o polimerización sobre varios grupos funcionales. El objetivo principal radica en la detección de grupos funcionales específicos que puedan inducir procesos secundarios, los cuales actúan como obstáculos para la eficaz detección electroquímica del BPA. La información resultante se instituye como un recurso valioso con miras al diseño y la optimización de sensores electroquímicos con un desempeño más robusto y sofisticado.

A continuación, se detalla la sinopsis general de este trabajo describiendo cada capítulo y las etapas involucradas en el estudio del modelo teórico de DFT para el sistema de reacción BPA/superficie del electrodo.

Capítulo 1. Estado del arte tanto de los usos industriales como las implicaciones

ambientales asociadas al Bisfenol A. Una de las problemáticas que se destacan es la necesidad de una detección precisa de esta molécula mediante sensores electroquímicos cuya limitación es la inactivación que presentan. También se describe la justificación del trabajo, así como el uso del modelo computacional, además de los objetivos y la hipótesis del mismo.

Capítulo 2. Descripción de los fundamentos teóricos basados en primeros principios, de la Teoría de Funcionales de la Densidad (DFT), con un enfoque especial en las aproximaciones para desarrollar modelos representativos que optimicen el tiempo de cálculo. Además, se detallan las características de la estructura y la superficie de los materiales de carbono considerados en el proceso de modelado.

Capítulo 3. Detalle del proceso de construcción del modelo de superficie para el estudio de las interacciones BPA/superficie del electrodo, donde se empleó el modelo del plano basal,así como los bordes tipo silla y zigzag del grafeno, con funcionalizaciones que incluyen COOH, OH, éter, epóxido, cetona y terminaciones de hidrógeno.

Bisphenol A (BPA) is a contaminant of industrial origin present in effluents and natural waters. It represents a high environmental and human health risk due to its inherent toxicity and limited degradation capacity. In this context, electrochemical sensors, generally based on carbon electrodes, are fundamental to detecting and quantifying this molecule. However, these devices face substantial challenges from electrochemical inactivation, a phenomenon attributed to forming an insulating layer or polymerization during the sensing process. The description of the BPA/electrode surface reaction mechanisms can be helpful to identify the active sites and contribute to the elucidation of the polymerization process.

In this research, a theoretical study was implemented using Density Functional Theory (DFT) to analyze in depth the interactions between BPA in its various oxidation states: oxidized (O), reduced (R), and monoprotonated (r*) and carbon materials. For this purpose, functionalized graphene (basal plane, saddle edge, and zigzag) was used as a representative model of the electrode surface. Finally, the possibilities of BPA dimerization or polymerization on various functional groups are evaluated. The main objective is detecting specific functional groups that can induce secondary processes, which act as obstacles to the effective electrochemical detection of BPA. The resulting information is a valuable resource for designing and optimizing electrochemical sensors with more robust and sophisticated performance.

The general synopsis of this work is detailed below, describing each chapter and the

stages involved in the study of the theoretical DFT model for the BPA/electrode surface reaction system.

Chapter 1. State of the art of industrial uses and the environmental implications associated with Bisphenol A. One of the problems that stands out is the need for precise detection of this molecule using electrochemical sensors, whose limitation is the inactivation they present. The justification of the work is also described, as well as the use of the computational model, in addition to its objectives and hypothesis.

Chapter 2. Description of the theoretical foundations based on first principles of Density Functional Theory (DFT), focusing on approaches to develop representative models that optimize calculation time. Additionally, the structure and surface characteristics of the carbon materials considered in the modeling process are detailed.

Chapter 3. Detail of the construction process of the surface model for the study of BPA/electrode surface interactions, where the basal plane model was used, as well as the chair- type and zigzag edges of graphene, with functionalizations that include COOH, OH, ether, epoxide, ketone, and hydrogen endings.

INGENIERÍA Y TECNOLOGÍA CIENCIAS TECNOLÓGICAS Oxidación de fenoles, Teoría de funcionales de la densidad (DFT), electrodos de carbono, desactivación electroquímica, Bisfenol A (BPA). Phenol oxidation, Density Functional Theory (DFT), carbon electrodes, electrochemical deactivation, Bisphenol A (BPA).

Ecología Forense: al rescate de los manglares

Diana Jacqueline Cisneros de la Cruz JORGE ALFREDO HERRERA SILVEIRA CLAUDIA TEUTLI HERNANDEZ (2022, [Artículo])

Cuando hablamos de series en la tv, no cabe duda de que las más populares son las de detectives y forenses que resuelven crímenes. Pero ¿ecología forense en manglares? Si, cuando los manglares mueren o se degradan, antes de cualquier intento de rescate, o mejor dicho, de restauración, es fundamental descubrir cuál fue la causa. La ecología forense durante la restauración ecológica de manglares es parte de una estrategia que, además de la cooperación entre diferentes sectores, será fundamental para recuperar diversos servicios que nos brindan los manglares y con ello ser aliados ante el cambio climático.

CAMBIO CLIMATICO CARBONO AZUL ECOSISTEMAS COSTEROS RESTAURACION ECOLOGICA VARIABLES INDICADORAS BIOLOGÍA Y QUÍMICA CIENCIAS DE LA VIDA BIOLOGÍA VEGETAL (BOTÁNICA) ECOLOGÍA VEGETAL ECOLOGÍA VEGETAL

OPTICAL PROPERTIES OF BLUE PHOSPHORENE CONSIDERING MANY-BODY EFFECTS

Juan Jose Nava (2023, [Tesis de maestría])

"The electronic band structure of blue phosphorene was obtained by using Density Functional Theory within the Generalized Gradient Approximation. It is observed, based on its band structure, that blue phosphorene shows a semiconducting nature, with an indirect band gap. The energy corrections to the bands were calculated in a specific set of k points within the irreducible Brillouin zone by employing the GW approximation and the complete quasiparticle band structure was determined by using maximally-localized Wannier functions. The excitonic spectrum is obtained and compared with both the independent-particle and GW optical response."

DFT Primeros principios BSE GW Función dieléctrica CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA FÍSICA ÓPTICA ÓPTICA

Diluted density. Urban planning in the Monterrey Metropolitan Area

Sheila Ferniza Quiroz Jesús Manuel Fitch Osuna (2021, [Artículo, Artículo])

The Monterrey Metropolitan Area (mma) in Northern Mexico has had an expansive and dispersed growth in recent decades. In 35 years, the city doubled its population and grew 8 times in territory (Secretariat for Sustainable Development, 2020). As a mitigation measure and with the objective of repopulating the areas within the city, urban regulations have been promoted that allow higher density and building potentials in some municipalities; however, the efforts are isolated and without metropolitan coordination. What are the urban regulation guidelines in the municipalities of the mma? How dense are its municipalities? Where are located the densest areas of the city? The objective of this research is to establish the current state of local regulation regarding urban development and to map the housing density to identify the locations with the lowest and highest density at the mma. The gross density at the Ageb scale is mapped for the 18 municipalities of the mma through the QGis software; data from the Inegi 2020 National Population and Housing Census is used. It is found that the peripheral municipalities of recent incorporation to the mma, unlike those of greater urbanization, lack urban development plans, and that most of the municipalities do not have updated regulations based on the current laws. The areas with the highest density are located in the peripheral municipalities, associated with the construction of low-income mass housing, and those with the lowest density in interior municipalities in areas of higher socioeconomic status, diluting the small efforts of densification in the city.

density urban sprawl urban planning densidad expansión urbana planeación urbana HUMANIDADES Y CIENCIAS DE LA CONDUCTA HUMANIDADES Y CIENCIAS DE LA CONDUCTA

Physical–Chemical Assessment of Azo Dye Basic Violet I (BVI) Discoloration Using the Corona Plasma in Batch and Flow Systems

Josefina Vergara Sanchez CESAR TORRES SEGUNDO Hugo Albeiro Saldarriaga Noreña (2024, [Artículo])

The decolorization of the Basic violet I (BVI) dye when interacted with a corona discharge is studied in the present work, taking in account two systems, batch and flux. The current and voltage were measured during the whole process in which a corona plasma was generated, with an applied power of 51.9 and 167.72 W where the transport gas was air. A batch reactor and a flow reactor were used, where 500 and 5000 mL of

samples were treated, respectively. Optical emission spectra (OES) were measured where the oxidizing species ・OH were at wavelengths of 307.597 and 310.148 nm, associated with the A2Σ+ − X2Π transition. The absorption spectra for the batch system showed a discoloration of 85.7% in the first 10 min, while in the flow system, the absorption was 93.9% at the same time and 4.5% at the same time by conventional heating. Characteristics of the final sample included an acidic solution with an electrical conductivity of 449.20 } 55.44 and 313.6 } 39.58 μS/cm, a dissolved oxygen concentration of 7.74 } 0.2 and 6.37 } 0.23 mg/L, an absorbance of 0.04 } 0.01 and 0.03 } 0.01 au, with turbidity measuring 1.22 } 1.59 and 10.34 } 4.96 NTU, and an energy cost of 1.1 × 10−1 and 6.3 × 10−1 g/kWh in the batch and continuous flow systems, respectively. The interaction of the corona plasma with water promoted the production of reactive species, resulting in the discoloration of the Basic Violet I dye.

BIOLOGÍA Y QUÍMICA QUÍMICA anions, degradation, dyes and pigments, electrodes, plasma

Saneamiento de cuerpos de agua e impacto sobre la emisión de gases de efecto invernadero: primera fase.

Anne M. Hansen DANGELO ANTONIO SANDOVAL CHACON (2019, [Documento de trabajo])

El objetivo del proyecto es evaluar experimentalmente y mediante modelación, las cargas externa (CE) e interna (CI) de carbono (C) en un cuerpo de agua. El sitio seleccionado para la realización de esta investigación, es la presa Valle de Bravo. La presa forma parte del sistema Cutzamala que suministra 345 Mm3 de agua potable para uso residencial e industrial tanto a la Ciudad como al Estado de México.

Carbono Gases del efecto invernadero Recursos hídricos CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA

Adsorption and Photocatalytic Degradation of Methylene Blue in Carbon Nanotubes: A Review with Bibliometric Analysis

Hugo Albeiro Saldarriaga Noreña MARIO ALFONSO MURILLO TOVAR JOSEFINA VERGARA SANCHEZ JEANNETE RAMIREZ APARICIO Lorena Magallón Cacho MARIA LUISA GARCIA BETANCOURT (2023, [Artículo])

Wastewater-containing dyes are an environmental problem. The prime source of dye pollutants is the textile industry, such as paper manufacturing, food processing, leather, pigments, etc. Dye removal from wastewater using nanotechnology has received attention in recent decades thanks to efficient nanomaterials improving traditional technologies. In recent years, multiple research reports on carbon nanotubes for dye removal and photocatalytic dye degradation provided substantial insight into the comprehension of nanotechnology and remediation. This work presents a review and bibliometric analysis of carbon nanotubes for dye removal and photocatalytic dye degradation, which have an environmental impact today. The bibliometric study showed that the current research tendency on carbon nanotubes applied in dye removal and photocatalysis is still growing. According to research, this work observed that carbon nanotubes for dye removal exhibit high removal and efficient photocatalysis activity, indicating the functionality of nanotechnology for environmental remediation. The analysis of the parameters involved in the removal studies, such as temperature and pH, showed adsorption behavior. The photodegradation of methylene blue demonstrated the photocatalytic activity of carbon nanotubes attributed to the sp2 lattice of graphitic configuration.

BIOLOGÍA Y QUÍMICA QUÍMICA adsorption; carbon nanotubes; methylene blue; photocatalysis; photodegradation of methylene blue

Abduction according to Peirce: reflections from the south on the crisis of representation brought on by COVID-19

Paulina Aroch (2023, [Artículo, Artículo])

In this article, I reflect on the importance of abductive thinking for processes of material and conceptual reinvention in the context of the current public health crisis. Inseparable from the climate change engulfing the planet, this crisis provides the basis for a semiotic revolution. Therefore, I interrogate Peirce’s work without losing sight of my own time and place of interlocution. COVID-19 has brought with it a crisis of representation which, in contrast to that unleashed by the Holocaust and World War II, and to which the Frankfurt School responded, demands responses from the Global South. Beginning from Dussel’s call to defend life as a matter of ethical urgency in the face of its irresponsible objectification within colonial capitalist modernity –which arguably triggered the pandemic–, I trace a “nocturnal map” that registers the present meaning-making crisis, and allows for a reimagining and remaking of the world from elsewhere.

estudios de la comunicación semiótica crítica Sur Global crisis de representación COVID-19 HUMANIDADES Y CIENCIAS DE LA CONDUCTA HUMANIDADES Y CIENCIAS DE LA CONDUCTA Critical theory interdisciplinarity Global South crisis of representation

Vibrissa growth rate in California sea lions based on environmental and isotopic oscillations

MARTHA PATRICIA ROSAS HERNANDEZ (2018, [Artículo])

Pinniped vibrissae provide information on changes in diet at seasonal and annual scales; however, species-specific growth patterns must first be determined in order to interpret these data. In this study, a simple linear model was used to estimate the growth rate of vibrissae from adult female California sea lions (Zalophus californianus) from San Esteban Island in the Gulf of California, Mexico. The δ15N and δ13C values do not display a marked oscillatory pattern that would permit direct determination of the time period contained in each vibrissa; thus, time (age) was calculated in two ways: 1) based on the correlation between the observed number of peaks (Fourier series) in the δ15N profile and the length of each vibrissa, and 2) through direct comparison with the observed number of peaks in the δ15N profile. Cross-correlation confirmed that the two peaks in the δ15N profile reflected the two peaks in the chlorophyll-a concentration recorded annually around the island. The mean growth rate obtained from the correlation was 0.08 ± 0.01 mm d-1, while that calculated based on the observed number of peaks was 0.10 ± 0.05 mm d-1. Both are consistent with the rates reported for adult females of other otariid species (0.07 to 0.11 mm d-1). Vibrissa growth rates vary by individual, age, sex, and species; moreover, small differences in the growth rate can result in significant differences over the time periods represented by the isotopic signal. Thus, it is important to assess this parameter on a species-by-species basis. © 2018 Rosas-Hernández et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

carbon, nitrogen, animal, California, chemistry, diet, female, island (geological), Mexico, Otariidae, physiology, Animals, California, Carbon Isotopes, Diet, Female, Islands, Mexico, Nitrogen Isotopes, Sea Lions CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA CIENCIAS DE LA TIERRA Y DEL ESPACIO OCEANOGRAFÍA OCEANOGRAFÍA

Climate change and the northern elephant seal (Mirounga angustirostris) population in Baja California, Mexico

M. Concepción García-Aguilar (2018, [Artículo])

The Earth0s climate is warming, especially in the mid- and high latitudes of the Northern Hemisphere. The northern elephant seal (Mirounga angustirostris) breeds and haul-outs on islands and the mainland of Baja California, Mexico, and California, U.S.A. At the beginning of the 21st century, numbers of elephant seals in California are increasing, but the status of Baja California populations is unknown, and some data suggest they may be decreasing. We hypothesize that the elephant seal population of Baja California is experiencing a decline because the animals are not migrating as far south due to warming sea and air temperatures. Here we assessed population trends of the Baja California population, and climate change in the region. The numbers of northern elephant seals in Baja California colonies have been decreasing since the 1990s, and both the surface waters off Baja California and the local air temperatures have warmed during the last three decades. We propose that declining population sizes may be attributable to decreased migration towards the southern portions of the range in response to the observed temperature increases. Further research is needed to confirm our hypothesis; however, if true, it would imply that elephant seal colonies of Baja California and California are not demographically isolated which would pose challenges to environmental and management policies between Mexico and the United States. © 2018 García-Aguilar et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

air temperature, article, Baja California, climate change, human, Mirounga angustirostris, nonhuman, population size, warming, animal, ecosystem, environmental protection, Mexico, Phocidae, population density, population migration, temperature, Anima CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA CIENCIAS DE LA TIERRA Y DEL ESPACIO OCEANOGRAFÍA OCEANOGRAFÍA