Local Order in Aqueous NaCl Solutions and Pure Water: X-ray Scattering and Molecular Dynamics Simulations Study
The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0−4 m) under ambient conditions are characterized by X-ray scattering and molecular dynamics (MD) simulations. MD simulations are performed with the rigid SPC water model as a solvent, while the io...
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Published in | The journal of physical chemistry. B Vol. 110; no. 46; pp. 23515 - 23523 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
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United States
American Chemical Society
23.11.2006
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Abstract | The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0−4 m) under ambient conditions are characterized by X-ray scattering and molecular dynamics (MD) simulations. MD simulations are performed with the rigid SPC water model as a solvent, while the ions are treated as charged Lennard-Jones particles. Simulated data show that the first peaks in the O···O and O···H pair correlation functions clearly decrease in height with increasing salt concentration. Simultaneously, the location of the second O···O peak, the signature of the so-called tetrahedral structure of water, gradually disappears. Consequently, the degree of hydrogen bonding in liquid water decreases when compared to pure fluid. MD results also show that the hydration number around the cation decreases as the salt concentration increases, which is most likely because some water molecules in the first hydration shell are occasionally substituted by chlorine. In addition, the fraction of contact ion pairs increases and that of solvent-separated ion pairs decreases. Experimental data are analyzed to deduce the structure factors and the pair correlation functions of each system. X-ray results clearly show a perturbation of the association structure of the solvent and highlight the appearance of new interactions between ions and water. A model of intermolecular arrangement via MD results is then proposed to describe the local order in each system, as deduced from X-ray scattering data. |
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AbstractList | The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0−4 m) under ambient conditions are characterized by X-ray scattering and molecular dynamics (MD) simulations. MD simulations are performed with the rigid SPC water model as a solvent, while the ions are treated as charged Lennard-Jones particles. Simulated data show that the first peaks in the O···O and O···H pair correlation functions clearly decrease in height with increasing salt concentration. Simultaneously, the location of the second O···O peak, the signature of the so-called tetrahedral structure of water, gradually disappears. Consequently, the degree of hydrogen bonding in liquid water decreases when compared to pure fluid. MD results also show that the hydration number around the cation decreases as the salt concentration increases, which is most likely because some water molecules in the first hydration shell are occasionally substituted by chlorine. In addition, the fraction of contact ion pairs increases and that of solvent-separated ion pairs decreases. Experimental data are analyzed to deduce the structure factors and the pair correlation functions of each system. X-ray results clearly show a perturbation of the association structure of the solvent and highlight the appearance of new interactions between ions and water. A model of intermolecular arrangement via MD results is then proposed to describe the local order in each system, as deduced from X-ray scattering data. The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0-4 m) under ambient conditions are characterized by X-ray scattering and molecular dynamics (MD) simulations. MD simulations are performed with the rigid SPC water model as a solvent, while the ions are treated as charged Lennard-Jones particles. Simulated data show that the first peaks in the O...O and O...H pair correlation functions clearly decrease in height with increasing salt concentration. Simultaneously, the location of the second O...O peak, the signature of the so-called tetrahedral structure of water, gradually disappears. Consequently, the degree of hydrogen bonding in liquid water decreases when compared to pure fluid. MD results also show that the hydration number around the cation decreases as the salt concentration increases, which is most likely because some water molecules in the first hydration shell are occasionally substituted by chlorine. In addition, the fraction of contact ion pairs increases and that of solvent-separated ion pairs decreases. Experimental data are analyzed to deduce the structure factors and the pair correlation functions of each system. X-ray results clearly show a perturbation of the association structure of the solvent and highlight the appearance of new interactions between ions and water. A model of intermolecular arrangement via MD results is then proposed to describe the local order in each system, as deduced from X-ray scattering data. |
Author | Bellissent-Funel, Marie-Claire Bouazizi, Salah Nasr, Salah Jaîdane, Nejmeddine |
Author_xml | – sequence: 1 givenname: Salah surname: Bouazizi fullname: Bouazizi, Salah – sequence: 2 givenname: Salah surname: Nasr fullname: Nasr, Salah – sequence: 3 givenname: Nejmeddine surname: Jaîdane fullname: Jaîdane, Nejmeddine – sequence: 4 givenname: Marie-Claire surname: Bellissent-Funel fullname: Bellissent-Funel, Marie-Claire |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/17107207$$D View this record in MEDLINE/PubMed |
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Snippet | The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0−4 m) under ambient conditions are characterized by... The microstructures of pure water and aqueous NaCl solutions over a wide range of salt concentrations (0-4 m) under ambient conditions are characterized by... |
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SubjectTerms | Computer Simulation Molecular Conformation Oxygen - chemistry Sodium Chloride - chemistry Solutions - chemistry Solvents - chemistry Water - chemistry X-Ray Diffraction |
Title | Local Order in Aqueous NaCl Solutions and Pure Water: X-ray Scattering and Molecular Dynamics Simulations Study |
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