Skip to content

Liquid water and aqueous solutions (bulk and at interfaces)

Liquid water and aqueous solutions (bulk and at interfaces)

 

  1. Marti, J.; Calero, C.; Franzese, G. (2017), Structure and dynamics of water at carbon-based interfaces, Entropy, 19, 135
  2. Calero, C.; Marti, J.; Guardia, E. (2015), 1H nuclear spin relaxation of liquid water from molecular dynamics simulations, Journal of physical chemistry B, 119, 1966-1973
  3. Calero, C.; Marti, J.; Guardia, E.; Masia, M. Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations. Journal of chemical theory and computation 9, pp. 5070 - 5075 (2013).
  4. Calero, C.; Gordillo, C.; Marti, J. Size effects on water adsorbed on hydrophobic probes at the nanometric scale. Journal of chemical physics 138, pp. 214702-1 - 214702-8 (2013).
  5. Sala Viñas, J.; Guardia, E.; Marti, J. Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale. Physical chemistry chemical physics 14, pp. 10799 - 10808 (2012).
  6. Sala Viñas, J.; Guardia, E.; Marti, J.; Spangberg, D.; Masia, M. Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. Journal of chemical physics 136, pp. 054103-1 - 054103-10 (2012).
  7. Videla, P.; Marti, J.; Guardia, E.; Laria, D.; Sala, J. Aqueous electrolytes confined within functionalized silica nanopores. Journal of chemical physics 135, pp. 104503-1 - 104503-6 (2011).
  8. Gordillo, C.; Marti, J. Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride. Physical review E: statistical, nonlinear, and soft matter physics 84, pp. 011602-1 - 011602-5 (2011).
  9. Gordillo, C.; Marti, J. Water on graphene surfaces. Journal of physics: condensed matter 22, pp. 284111-1 - 284111-8 (2010).
  10. Sala, J.; Guardia, E.; Marti, J. Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model. Journal of chemical physics 132, pp. 214505-1 - 214505-11 (2010).
  11. Marti, J.; Guardia, E.; Sala, J. Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments. Journal of molecular liquids 153, pp. 72 - 78 (2010).
  12. Gordillo, M. C.; Marti, J. Effect of Surface Roughness on the Static and Dynamic Properties of Water Adsorbed on Graphene. Journal of physical chemistry B 114, pp. 4583 - 4589 (2010).
  13. Marti, J.; Guardia, E.; Gordillo, M. C.; Sala, J. Molecular dynamics simulations of supercritical water confined within a carbon-slit pore. Physical review E: statistical, nonlinear, and soft matter physics 79, pp. 031606-1 - 031606-10 (2009).
  14. Gordillo, M. C.; Marti, J. Structure of water adsorbed on a single graphene sheet. Physical review B: condensed matter and materials physics 78, pp. 075432 - id-5 (2008).
  15. Marti, J.; Guardia, E.; Nagy, G.; Gordillo, M. C. Liquid water confined in carbon nanochannels at high temperatures. Journal of physical chemistry B 111, pp. 12524 - 12530 (2007).
  16. Marti, J.; Gordillo, M. C. High temperature behavior of water inside flat graphite nanochannels. Physical review B: condensed matter and materials physics 75, pp. 5436.1 - 5436.5 (2007).
  17. Marti, J.; Guardia, E.; Nagy, G.; Gordillo, M. C. Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties. Journal of physical chemistry B 110, pp. 23987 - 23994 (2006).
  18. Guardia, E.; Laria, D.; Marti, J. Reorientational dynamics of water in aquoeus ionic solutions at supercritical conditions: a compter simulations study. Journal of molecular liquids 125, pp. 107 - 114 (2006).
  19. Guardia, E.; Marti, J.; Laria, D. Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions. Journal of physical chemistry B 110, pp. 6332 - 6338 (2006).
  20. Marti, J.; Guardia, E.; Padro, J. Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study. Theoretical chemistry accounts 115, pp. 161 - 169 (2006).
  21. Marti, J.; Nagy, G.; Gordillo, M. C.; Guardia, E. Molecular simulation of liquid water confined inside graphite channels: thermodynamics and structural properties. Journal of chemical physics 124, 094703, pp. 1 - 7 (2006).
  22. Marti, J.; Gordillo, M. C.; Nagy, G. Structure of water nanoconfined between hydrophobic surfaces. Journal of chemical physics 123, pp. 4707.1 - 4707.9 (2005).
  23. Guardia, E.; Marti, J.; García-Tarrés, L.; Laria, D. A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions. Journal of molecular liquids 117, pp. 63 - 67 (2005).
  24. Marti, J.; Lisichkin, Y.; Saharova, L.; Novikov, A. Temperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations. Molecular simulation 31, pp. 1019 - 1025 (2005).
  25. Guardia, E.; Marti, J. Density and temperature effects on the orientational and dielectric properties of supercritical water. Physical review E, statistical physics, plasmas, fluids, and related interdisciplinary topics 69, 011502, pp. 1 - 11 (2004).
  26. Marti, J.; Padro, J. Response to "Comment on 'An interpretation of the low-frequency spectrum of liquid water' "[J.Chem.Phys. 118,452(2003)]. Journal of chemical physics 120, pp. 1659 - 1660 (2004).
  27. Marti, J.; Gordillo, M. C. Structure and dynamics of liquid water adsorbed on the external walls of carbon nanotubes. Journal of chemical physics 119, pp. 12540 - 12546 (2003).
  28. Marti, J.; Gordillo, M. C. Water on the outside of carbon nanotube bundles. Physical review B: condensed matter and materials physics 67, 205425, pp. 1 - 4 (2003).
  29. Marti, J.; Padro, J. An interpretation of the low-frequency spectrum of liquid water. Journal of chemical physics 118, pp. 452 - 453 (2003).
  30. Marti, J.; Guardia, E.; Gordillo, M. C. Reorientational motions in sub- and supercritical water under extreme confinement. Chemical physics letters 365, pp. 536 - 541 (2002).
  31. Marti, J.; Guardia, E. Density dependence of reorientational dynamics in supercritical water. Journal of molecular liquids 101, pp. 137 - 147 (2002).
  32. Marti, J.; Gordillo, M. C. Molecular dynamics description of a layer of water molecules on a hydrophobic surface. Journal of chemical physics 117, pp. 3425 - 3430 (2002).
  33. Marti, J.; Gordillo, M. C. Microscopic dynamics of confined supercritical water. Chemical physics letters 354, pp. 227 - 232 (2002).
  34. Marti, J.; Gordillo, M. C. Temperature effects on the static and dynamic properties of liquid water inside nanotubes. Physical review E, statistical physics, plasmas, fluids, and related interdisciplinary topics 64, pp. 1504.1 - 1504.6 (2001).
  35. Marti, J.; Gordillo, M. C. Hydrogen-bonding in supercritical water confined in carbon nanotubes. Chemical physics letters 341, pp. 250 - 254 (2001).
  36. Marti, J.; Gordillo, M. C. Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes. Journal of chemical physics 114, pp. 10486 - 10492 (2001).
  37. Marti, J.; Gordillo, M. C. Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes. Physical review B: condensed matter and materials physics 63, pp. 5430.1 - 5430.5 (2001).
  38. Marti, J.; Gordillo, M. C. Hydrogen bond structure of liquid water confined in nanotubes. Chemical physics letters 329, pp. 341 - 345 (2000).
  39. Marti, J. Dynamic properties of hydrogen-bonded networks in supercritical water. Physical review E, statistical physics, plasmas, fluids, and related interdisciplinary topics 61, pp. 449 - 456 (2000).
  40. Marti, J.; Padro, J. Rotation-vibration coupling in liquid water investigated by molecular dynamics simulation. Molecular simulation 23, pp. 55 - 62 (1999).
  41. Marti, J. Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations. Journal of chemical physics 110, pp. 6876 - 6886 (1999).
  42. Martí, J.; Padro, J.; Guardia, E. Molecular dynamics simulation of liquid water along the coexistence curve: hydrogen bonds and vibrational spectra.Journal of chemical physics 105, pp. 639 - 649 (1996).
  43. Martí, J.; Guàrdia, E.; Padró, J.A. Intermolecular vibrational spectra of water in ionic aqueous solutions. Femtochemistry: Ultrafast chemical and Physical Processes in Molecular Liquids. Pp. 554 - 557. World Scientific. (1996).
  44. Marti, J.; Padro, J.; Guardia, E. A molecular dynamics study of heavy water steam. Molecular physics 86, pp. 263 - 271 (1995).
  45. Marti, J.; Guardia, E.; Padro, J. Dielectric properties and infrared spectra of liquid water: influence of the dynamic cross correlations. Journal of chemical physics 101, pp. 10883 - 10891 (1994).
  46. Marti, J.; Padro, J.; Guardia, E. Molecular dynamics calculation of the infrared spectra in liquid h2o-d2o mixtures. Journal of molecular liquids 62, pp. 17 - 31 (1994).
  47. Padro, J.; Marti, J.; Guardia, E. Molecular dynamics simulation of liquid water at 523k. Journal of physics: condensed matter 6, pp. 2283 - 2290 (1994).
  48. Marti, J.; Padro, J.; Guardia, E. Computer simulation of molecular motions in liquids: infrared spectra of water and heavy water. Molecular simulation 11 - 6, pp. 321 - 336 (1993).