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1H nuclear spin relaxation of liquid water from molecular dynamics simulations

Identificadors del recurs

Calero, C.; Marti, J.; Guardia, E. 1H nuclear spin relaxation of liquid water from molecular dynamics simulations. "Journal of physical chemistry B", 13 Gener 2015, vol. 119, núm. 5, p. 1966-1973.

1520-6106

https://hdl.handle.net/2117/27329

10.1021/jp510013q

Procedència

(Universitat Politècnica de Catalunya. UPCommons - Recerca)

Fitxa

Títol:: 1H nuclear spin relaxation of liquid water from molecular dynamics simulations
Matèria:: Àrees temàtiques de la UPC::Física; Molecular dynamics; Molecular Dynamics Simulations; Dinàmica molecular -- Simulació per ordinador
Descripció:: We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car–Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T1 and T2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules.; Postprint (author’s final draft)
Idioma:: English
Relació:: http://pubs.acs.org/doi/pdf/10.1021/jp510013q
Autor/Productor:: Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira
Altres col·laboradors/productors:: Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
Drets:: http://creativecommons.org/licenses/by-nc-nd/3.0/es/; Restricted access - publisher's policy; Attribution-NonCommercial-NoDerivs 3.0 Spain
Data:: 2015-01-13
Tipus de recurs:: Article
Format:: 8 p.; application/pdf

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2. < dc:creator > Calero Borrallo, Carles </ dc:creator >
3. < dc:creator > Martí Rabassa, Jordi </ dc:creator >
4. < dc:creator > Guàrdia Manuel, Elvira </ dc:creator >
5. < dc:contributor > Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear </ dc:contributor >
6. < dc:contributor > Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity </ dc:contributor >
7. < dc:subject > Àrees temàtiques de la UPC::Física </ dc:subject >
8. < dc:subject > Molecular dynamics </ dc:subject >
9. < dc:subject > Molecular Dynamics Simulations </ dc:subject >
10. < dc:subject > Dinàmica molecular -- Simulació per ordinador </ dc:subject >
11. < dc:description > We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car–Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T1 and T2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules. </ dc:description >
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1. < dc:title > 1H nuclear spin relaxation of liquid water from molecular dynamics simulations </ dc:title >
2. < dc:creator > Calero Borrallo, Carles </ dc:creator >
3. < dc:creator > Martí Rabassa, Jordi </ dc:creator >
4. < dc:creator > Guàrdia Manuel, Elvira </ dc:creator >
5. < dc:contributor > Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear </ dc:contributor >
6. < dc:contributor > Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity </ dc:contributor >
7. < dc:subject > Àrees temàtiques de la UPC::Física </ dc:subject >
8. < dcterms:abstract > We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car–Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T1 and T2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules. </ dcterms:abstract >
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  3. < dc:creator > Martí Rabassa, Jordi </ dc:creator >
  4. < dc:creator > Guàrdia Manuel, Elvira </ dc:creator >
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