We present a model of groundwater dynamics under stationary flow and, governed by Darcy’s law of water motion through porous media, we apply it to study a 2D aquifer with water table of constant slope comprised of a homogeneous and isotropic media; the more realistic case of an homogeneous anisotropic soil is also considered. Taking into account some geophysical parameters we develop a computational routine, in the Finite Difference Method, which solves the resulting elliptic partial equation, both in a homogeneous isotropic and in a homogeneous anisotropic media. After calibration of the numerical model, this routine is used to begin a study of the Ayamonte‐Huelva aquifer in Spain, a modest analysis of the system is given, and we compute the average discharge vector as well as its root mean square as a first predictive approximation of the flux in this system, providing us a signal of the location of best exploitation; long term goal is to develop a complete computational tool for the analysis of groundwater dynamics.

We propose a hydrodynamic simulation model to understand the piezometric operation of the Celaya Valley aquifer. The aquifer is located at the east of Guanajuato State in México. Our proposed model reproduces, under transitory conditions, the performance of the aquifer during the dry season from year 2015 to 2019 and the rainy season from year 2010 to 2015. The simulation was projected for the two seasons up to eleven years ahead and considering only three simulation scenarios (one should bear in mind that there are a number of different and interesting scenarios): trend, pump reduction and pump increase. In general terms, the model accurately reproduces the natural conditions of the aquifer. It is necessary to continue taking measures for the preservation of water; similarly, it is suggested to continue monitoring the aquifer piezometric levels to update the model based on data availability.

We present a model of groundwater dynamics under stationary flow and governed by Darcy's Law of water motion through porous media, we apply it to study a 2D aquifer with water table of constant slope comprised of an homogeneous and isotropic media, the more realistic case of an homogeneous anisotropic soil is also considered. Taking into account some geophysical parameters we develop a computational routine, in the Finite Difference Method, that solves the resulting elliptic partial equation, both in a homogeneous isotropic and homogeneous anisotropic media. After calibration of the numerical model, this routine is used to begin a study of the Ayamonte-Huelva aquifer in Spain, a modest analysis of the system is given, we compute the average discharge vector as well as its root mean square as a first predictive approximation of the flux in this system, providing us a signal of the location of best exploitation; long term goal is to develop a complete computational tool for the analysis of groundwater dynamics.

In this work, the electronic, thermochemical, and vibrational characterization of the drug delivery system formed by clusters of selenium (Se₆ allotrope) and 5-fluorouracil (5-FU) are studied, based on density functional theory (DFT) calculations. Computational calculations were performed using the B3LYP functional and the 6-31G(d,p) base set, considering an aqueous medium through the CPCM solvation model. We propose evaluating two different interaction modes based on experimental observations: Se–H(N) (through the amino groups of 5-FU) and Se–O(C) (through the carbonyl oxygen of 5-FU). All complexes proved to be energetically stable, exhibiting chemisorption as their adsorption process. Analysis of adsorption energy and thermodynamic parameters indicates that both interaction pathways are equally viable, which agrees with previous experimental findings. The theoretical FT-IR spectra of these complexes also coincide with the experimental results. Furthermore, global molecular descriptors show that the stability of the selenium carrier is not affected by post-functionalization, which is desirable for more controlled drug delivery systems.