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

Abstract

Abstract This work presents a theoretical exploration of modifying the volume and density of N 2 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 N 2 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 N 2 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, N 2 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.