دورية أكاديمية
Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions.
| العنوان: | Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions. |
|---|---|
| المؤلفون: | Trejos, Víctor M., de Lucas, Marcos, Vega, Carlos, Blazquez, Samuel, Gámez, Francisco |
| المصدر: | Journal of Chemical Physics; 12/14/2023, Vol. 159 Issue 22, p1-16, 16p |
| مصطلحات موضوعية: | AMMONIUM nitrate, NITRATES, AMMONIUM, IONS, CHEMICAL species |
| مستخلص: | The importance of nitrate and ammonium salts both in the environment and in biological processes cannot be questioned. In this work, using the TIP4P/2005 water model, aqueous solutions of nitrate and ammonium electrolytes are parametrized using scaled charges while keeping a rigid structure and nonpolarizable charge distributions. The models are optimized by systematically testing a set of properties for twelve electrolytes—eight nitrate and four ammonium salts—thus, enlarging the number of potential chemical species encompassed within the Madrid-2019 force field for ions. The capacity of the force field for predicting densities, ion–ion and ion–solvent structures, and transport properties of the solutions comprised by the trial batch of salts was tested and discussed. Both the dependence of the densities with the salt concentration and the solution structure were nicely reproduced by the models in the whole concentration range without any trace of precipitating events and with improved accuracy in comparison with recently reported models, while the agreement of the simulated transport properties with experimental data ranges from good to reasonable, depending on the ion/counterion pair. These scaled charge models might be considered as force fields embodying a reasonable compromise between exactness and general applicability and also as an important step in the development of accurate models for polyatomic ions. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| قاعدة البيانات: | Complementary Index |
Find this article in full text from Scitation. كن أول من يترك تعليقا!