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| Main Authors: | , , , |
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| Format: | Preprint |
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2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.22521 |
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| _version_ | 1866914431260164096 |
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| author | Cruz-Sánchez, M. Blazquez, S. Vega, C. Trejos, V. M. |
| author_facet | Cruz-Sánchez, M. Blazquez, S. Vega, C. Trejos, V. M. |
| contents | Perchloric acid (HClO$_4$) is widely used to prepare perchlorate salts with applications in propellants, industry, environmental chemistry, and biology. In this work, we used the intermolecular parameters from the extended Madrid-2019 force field for the perchlorate anion (ClO$_4^-$) and the oxonium cation (H$_3$O$^+$) together with TIP4P/2005 water to model perchloric acid solutions. The force field uses scaled charges of $\pm0.85e$ for monovalent ions and has been widely applied for aqueous ionic systems. We used the model to predict thermodynamic properties [densities and temperatures of maximum in density (TMD)], structural features (ion-water correlations: ion-hydrogen and ion-oxygen), and transport properties (self-diffusion coefficients and viscosity) of perchloric acid solutions at several concentrations. Experimental densities are predicted in excellent agreement up to 10 $m$. We also performed molecular simulations over a wide range of temperatures in order to determine the TMD of perchloric acid at different molalities. Predicted viscosities at 298.15 K and 1 bar are in good agreement with experimental data for concentrations below 4 $m$. Results are discussed in terms of model strengths and limitations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_22521 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Molecular dynamics study of perchloric acid using the extended Madrid-2019 force field Cruz-Sánchez, M. Blazquez, S. Vega, C. Trejos, V. M. Chemical Physics Perchloric acid (HClO$_4$) is widely used to prepare perchlorate salts with applications in propellants, industry, environmental chemistry, and biology. In this work, we used the intermolecular parameters from the extended Madrid-2019 force field for the perchlorate anion (ClO$_4^-$) and the oxonium cation (H$_3$O$^+$) together with TIP4P/2005 water to model perchloric acid solutions. The force field uses scaled charges of $\pm0.85e$ for monovalent ions and has been widely applied for aqueous ionic systems. We used the model to predict thermodynamic properties [densities and temperatures of maximum in density (TMD)], structural features (ion-water correlations: ion-hydrogen and ion-oxygen), and transport properties (self-diffusion coefficients and viscosity) of perchloric acid solutions at several concentrations. Experimental densities are predicted in excellent agreement up to 10 $m$. We also performed molecular simulations over a wide range of temperatures in order to determine the TMD of perchloric acid at different molalities. Predicted viscosities at 298.15 K and 1 bar are in good agreement with experimental data for concentrations below 4 $m$. Results are discussed in terms of model strengths and limitations. |
| title | Molecular dynamics study of perchloric acid using the extended Madrid-2019 force field |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.22521 |