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https://doi.org/10.18502/espoch.v3i1.14416

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authors

  • J. Villa

    J. Villa

    School of Chemical Science and Engineering, Yachay Tech University, Urcuqui, Ecuador, 100119
    https://orcid.org/0009-0007-5385-245X
  • C. Rubio

    C. Rubio

    School of Chemical Science and Engineering, Yachay Tech University, Urcuqui, Ecuador, 100119
  • T. Terencio

    T. Terencio

    Catalysis Theory and Spectroscopy Group (CATS)

Published Date

  • Nov 9, 2023

Excitation of N2 Molecules as a Density Modifier: A Theoretical Approach

ESPOCH Congresses: The Ecuadorian Journal of S.T.E.A.M. / Volume 3 Issue 1 / Pages 75–95

Abstract

This work presents a theoretical exploration of modifying the volume and density of N2 gas molecules so as to feed gas balloons and zeppelin airships for flying purposes. This research aims to develop a gas system with a lower density than their non-modified ground state gas by studying the properties associated with excited state levels and their differences from the fundamental one. Then, this approach is achieved by altering the micro-molecular or electronic properties of N2 gas to assess the change at the macro-molecular level, such as volume and density. Density functional theory (DFT), time-dependent density functional theory (TD-DFT), and molecular dynamics (MD) computational methods are employed to look for the effects of excited N2 molecules on volume and density at standard conditions. As a result, a density decrease of 2.77% is achieved for the eighth excited state molecule set compared to the ground state system, indicating the feasibility of this approach. Contrasting this system with the traditional hydrogen gas used in zeppelins, N2 gas is a widely available, eco-friendly, and safe source (non-flammable) around Earth, strengthening its suitability as a source for high-tech applications.


Keywords: gas, excited states, DFT, TD-DFT, MD, volume, density modification.


Resumen


A través de este trabajo se presenta una exploración teórica acerca de la modificación del volumen y densidad del N2 gas con el objetivo de alimentar globos aéreos o aeronaves Zeppelin para propósitos de vuelo. Este estudio apunta hacia el desarrollo de un sistema gaseoso de menor densidad mediante el estudio de propiedades asociadas a niveles excitados de energía, contrastando con el sistema no modificado en estado fundamental. Esta estrategia es conseguida mediante la alteración la las propiedades micro-moleculares o electrónicas del N2 gas para evaluar cambios a nivel macromolecular, tales como el volumen y la densidad. Varios métodos computacionales, tales como la teoría de densidad funcional (DFT), la teoría de densidad funcional dependiente del tiempo (TD-DFT) y dinámica molecular (MD), son empleados para observar los efectos de moléculas excitadas de N2 sobre el volumen y densidad de este gas a condiciones estándar. Como resultado, se consiguió un decremento de la densidad del gas en un 2.77 % para el sistema en octavo estado excitado, comparado con el sistema en estado fundamental; lo cual es indicativo de la factibilidad de esta estrategia. Al contrastar el sistema de estudio con gases tradicionales como el hidrogeno gaseoso usado en zeppelins, el N2 gas es un recurso de amplia disponibilidad alrededor del globo, eco-amigable, y un material seguro (no flamable), lo cual lo hace un recurso ideal para aplicaciones de nuevas tecnologías.


Palabras Clave: N2, gas, estados excitados, DFT, TD-DFT, MD, volumen, modificación de densidad.

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