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Water-Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models.

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Title: Water-Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models.
Authors: Jaffe, Richard L.1 rjaffe@mail.arc.nasa.gov, Gonnet, Pedro2, Werder, Thomas2, Walther, Jens H.2, Koumoutsakos, Petros
Source: Molecular Simulation. Apr2004, Vol. 30 Issue 4, p205-216. 12p.
Subjects: Molecular dynamics, Water, Droplets, Graphite, Contact angle, Partial differential equations
Abstract: Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water-carbon potential functions. Following the procedure of Werder et al. [ J. Phys. Chem. B , 107 (2003) 1345], the C-O Lennard-Jones well depth is varied to recover the experimental value for the contact angle (84-86°) using a 2000-molecule water droplet and compensating for the line tension effect that lowers the contact angle for increasing droplet size. For the discrete graphite surface model studied by Werder et al. , the effects of adding C-H Lennard-Jones interactions and changing the long-range cut-off distance are considered. In addition, a continuum graphite surface model is studied for which the water-graphite interaction energy depends only on the normal distance ( z ) from the water oxygen to the surface. This new model, with z -10 repulsion and z -4 attraction, is formulated in terms of the standard Lennard-Jones parameters, for which the recommended values are sgr CO =3.19 Å and ε CO =0.3651 kJ/mol. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. 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.)
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DbLabel: Engineering Source
An: 12275938
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Simulation%22">Molecular Simulation</searchLink>. Apr2004, Vol. 30 Issue 4, p205-216. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Water%22">Water</searchLink><br /><searchLink fieldCode="DE" term="%22Droplets%22">Droplets</searchLink><br /><searchLink fieldCode="DE" term="%22Graphite%22">Graphite</searchLink><br /><searchLink fieldCode="DE" term="%22Contact+angle%22">Contact angle</searchLink><br /><searchLink fieldCode="DE" term="%22Partial+differential+equations%22">Partial differential equations</searchLink>
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  Data: Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water-carbon potential functions. Following the procedure of Werder et al. [ J. Phys. Chem. B , 107 (2003) 1345], the C-O Lennard-Jones well depth is varied to recover the experimental value for the contact angle (84-86°) using a 2000-molecule water droplet and compensating for the line tension effect that lowers the contact angle for increasing droplet size. For the discrete graphite surface model studied by Werder et al. , the effects of adding C-H Lennard-Jones interactions and changing the long-range cut-off distance are considered. In addition, a continuum graphite surface model is studied for which the water-graphite interaction energy depends only on the normal distance ( z ) from the water oxygen to the surface. This new model, with z -10 repulsion and z -4 attraction, is formulated in terms of the standard Lennard-Jones parameters, for which the recommended values are sgr CO =3.19 Å and ε CO =0.3651 kJ/mol. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. 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.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/08927020310001659124
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      – Code: eng
        Text: English
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        PageCount: 12
        StartPage: 205
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      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Water
        Type: general
      – SubjectFull: Droplets
        Type: general
      – SubjectFull: Graphite
        Type: general
      – SubjectFull: Contact angle
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      – SubjectFull: Partial differential equations
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      – TitleFull: Water-Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models.
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              Text: Apr2004
              Type: published
              Y: 2004
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