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Nitrous acid and nitric acids are two types of acids containing nitrogen, among which nitrous acid is weaker than nitric acid. Nitrous acid with a pKa value of 3.37 ionizes in water to give a nitrite ion and the hydronium ion.
The nitrous acid is unstable. Hence, it is formed in situ from a solution of sodium nitrite and cold aqueous acids such as hydrochloric or sulfuric acid. In an acidic solution, the –OH group of nitrous acid undergoes protonation to give oxonium ion, followed by...
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Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Few compounds act as strong acids. A far greater number of compounds behave as weak acids and only partially react with water, leaving a large majority of dissolved molecules in their original form and generating a relatively small amount of hydronium ions. Weak acids are commonly encountered in nature, being the substances partly responsible for the tangy taste of citrus fruits, the stinging sensation of insect bites, and the unpleasant smells associated with body odor. A familiar example of a...
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A strong acid is a compound that dissociates completely in an aqueous solution and produces a concentration of hydronium ions equal to the initial concentration of acid. For example, 0.20 M hydrobromic acid will dissociate completely in water and produces 0.20 M of hydronium ions and 0.20 M of bromide ions.
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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
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The pH of a solution containing an acid can be determined using its acid dissociation constant and its initial concentration. If a solution contains two different acids, then its pH can be determined using one of several methods depending upon the relative strength of the acids and their dissociation constants.
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In a mixture of a strong acid and a weak acid, the strong acid dissociates completely and becomes a source of almost all the hydronium ions...
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Modelado del comportamiento del HNO3 acuoso concentrado utilizando potenciales interatómicos de aprendizaje

Mohammadhasan Dinpajooh1, Michael D Lacount2, Scott E Muller2

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The Journal of chemical physics
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PubMed
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Desarrollamos potenciales de aprendizaje automático para simulaciones de ácido nítrico, prediciendo con precisión su acidez y propiedades estructurales en diversas concentraciones. Estos potenciales ofrecen una alternativa más rápida y precisa a los modelos existentes para la investigación química.

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potenciales interatómicos de aprendizaje automáticoácido nítricosimulaciones de dinámica molecularacidezpropiedades estructuralesdisociación

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Sus antecedentes:

  • Investigating the behavior of nitric acid (HNO3) across different concentrations is crucial for understanding its chemical properties.
  • Existing computational models often struggle to accurately capture the complex structural and thermodynamic properties of nitric acid, especially concerning its dissociation.
  • The development of accurate and efficient interatomic potentials is essential for molecular dynamics simulations.

Objetivo del estudio:

  • To develop and validate multi-defect machine learning interatomic potentials (MLIPs) for nitric acid using the DeepMD-kit.
  • To investigate the structural and thermodynamic properties of nitric acid over a wide range of concentrations using molecular dynamics (MD) simulations.
  • To compare the performance of custom DeepMD MLIPs against foundational models like MACE-MP0 and MACE-OFF23.

Principales métodos:

  • Training two multi-defect MLIPs using BLYP-D2 and PBE-D3 density functional theories with DeepMD-kit.
  • Performing MD simulations to investigate structural and thermodynamic properties, including the degree of dissociation (α) and pKa.
  • Benchmarking custom DeepMD MLIPs against MACE-MP0 and MACE-OFF23, and comparing with classical force fields (FFs).

Principales resultados:

  • The developed MLIPs accurately predict the degree of dissociation (α) and pKa of nitric acid, showing good agreement with experimental data.
  • HNO3 exhibits weaker acid behavior at higher concentrations, with a standard-state pKa matching experimental values.
  • Custom DeepMD MLIPs provide more compact solvation shells, reproduce density-concentration trends, and are significantly faster than MACE-MP0, outperforming foundational models in capturing subtle structural features.

Conclusiones:

  • Bespoke, reactive MLIPs are necessary for accurately simulating chemical reactivity and properties like dissociation, going beyond universal MLIPs.
  • The developed DeepMD MLIPs offer a significant advancement for studying concentrated nitric acid systems, providing accurate predictions and improved computational efficiency.
  • While classical FFs are efficient for density, they lack the chemical reactivity crucial for predicting dissociation and acidity, highlighting the value of reactive MLIPs.