arXiv subjects

Adriana Saldana-Robles

Publications and source records attributed to Adriana Saldana-Robles.

3 recordsLinked to original sources

arXiv2025

Steepest-Entropy-Ascent Framework for Predicting Arsenic Adsorption on Graphene Oxide Surfaces -- A Case Study

Water contamination by arsenic(V) constitutes a major public-health concern, underscoring the need for models that capture both equilibrium and transient adsorption behaviour. A framework that can do so is the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, which is used here to describe the uptake of As(V) on graphene oxide (GO) across pollutant concentrations of 25-350 mg/L. A non-equilibrium equation of motion derived from the steepest-entropy-ascent principle for a five-component system (water, arsenic, two GO functional groups, and protons is solved with an energy eigenstructure generated by a Replica-Exchange Wang-Landau algorithm and then extrapolated to relevant contaminant concentrations via an artificial neural network. Without recourse to empirical rate laws, the model predicts the time-dependent adsorption capacity, the stable-equilibrium arsenic concentration, and the pH dependence of removal efficiency. Equilibrium capacities are reproduced within 5 % of experimental isotherms, and the characteristic adsorption time aligns with the reported kinetics. These results indicate that SEAQT framework provides a thermodynamically consistent, fully predictive tool for designing and optimising adsorbent-based water-treatment technologies.

physics.chem-ph↗

arXiv2024

Non-equilibrium and equilibrium thermodynamic foundations of the 2D toric code within the SEAQT framework

The 2D toric code is a prototypical example that exhibits non-trivial topological properties and a ground state possessing a non-trivial topological order. Until now, all the cases studied in the literature have been in the stable equilibrium regime, leaving the relaxation towards this state unexplored. In the present work, the dynamics of the toric code towards stable equilibrium is explored within the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework. Under these dynamics, information correlations such as the relative entropy, logarithmic negativity, magnetization, coherent information, and geometric entropy are described out of equilibrium, permitting a connection to be made between the out-of-equilibrium dynamics and these information measures.

quant-ph↗

arXiv2024

Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics

This work outlines the foundations for being able to do a first-principle study of the adsorption process using the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, a framework able to predict the unique non-equilibrium path taken by a system from some initial state to stable equilibrium. To account for the process of multi-component adsorption, the SEAQT framework incorporates the particle number operator for each absorbed species directly into its equation of motion. The theoretical models developed are validated via some initial comparisons with experimental data found in the literature, demonstrating good agreement. The findings reveal that this framework can be an effective tool for describing the adsorption process out of equilibrium. It is able to do so without $a \; priori$ knowledge of the specific adsorption mechanism(s) involved. It also aligns well with the anticipated predictions of equilibrium models. In addition, within this framework, all intensive thermodynamic properties are characterized by out-of-equilibrium fluctuations, highlighting the significance of non-equilibrium thermodynamics in predicting measurable physical quantities.

physics.chem-ph↗