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The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations.

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Title: The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations.
Authors: Yen-Tien Tung1, Li-Jen Chen1, Yan-Ping Chen1, Shiang-Tai Lin1
Source: Journal of Physical Chemistry B. Aug2010, Vol. 114 Issue 33, p10804-10813. 10p.
Subjects: Methane hydrates, Molecular dynamics, Hydrates, Methane, Liquid phase epitaxy, Low temperatures, Molecular structure
Abstract: The key factors that affect the growth of methane hydrates are identified using molecular dynamics simulations. The three-phase molecular models consisting of methane gas, liquid water, and solid hydrate phase are used in this study. The melting temperatures of such a model at different pressures are found to be in good agreement with experiment. The growth rate of methane hydrate is found to be dominated by (1) the solubility of methane in the liquid phase, (2) the diffusivity of methane in water, and (3) the adsorption of methane by methane-filled incomplete water cages at the solid−liquid interface. The solubility, and hence the growth rate, increases with the partial pressure of methane in the vapor phase. The mass transport resistance from adsorption and the diffusion of methane are two competing factors, with the adsorption of methane at the interface found to be the rate-limiting step. The presence of a high concentration of incomplete clathrate hydrate cages presents strong affinity to dissolved methane at temperatures below the melting point. In addition to methane adsorption, water molecules must be expelled to form the complete clathrate cages. Both processes lead to a methane concentration minimum at 5−9 Å in front of the growing interface. The methane concentration minimum provides the driving force for methane transport from the bulk to the interface. There are two types of solid layers of methane hydrate in the (1,0,0) direction. The growths of these layers are different, highly correlated, and affected by the methane concentration. A detailed mechanism of the layer growth is deduced from our simulations. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry B is the property of American Chemical Society 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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  Data: The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations.
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  Data: <searchLink fieldCode="AR" term="%22Yen-Tien+Tung%22">Yen-Tien Tung</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Li-Jen+Chen%22">Li-Jen Chen</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yan-Ping+Chen%22">Yan-Ping Chen</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Shiang-Tai+Lin%22">Shiang-Tai Lin</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+B%22">Journal of Physical Chemistry B</searchLink>. Aug2010, Vol. 114 Issue 33, p10804-10813. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Methane+hydrates%22">Methane hydrates</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrates%22">Hydrates</searchLink><br /><searchLink fieldCode="DE" term="%22Methane%22">Methane</searchLink><br /><searchLink fieldCode="DE" term="%22Liquid+phase+epitaxy%22">Liquid phase epitaxy</searchLink><br /><searchLink fieldCode="DE" term="%22Low+temperatures%22">Low temperatures</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The key factors that affect the growth of methane hydrates are identified using molecular dynamics simulations. The three-phase molecular models consisting of methane gas, liquid water, and solid hydrate phase are used in this study. The melting temperatures of such a model at different pressures are found to be in good agreement with experiment. The growth rate of methane hydrate is found to be dominated by (1) the solubility of methane in the liquid phase, (2) the diffusivity of methane in water, and (3) the adsorption of methane by methane-filled incomplete water cages at the solid−liquid interface. The solubility, and hence the growth rate, increases with the partial pressure of methane in the vapor phase. The mass transport resistance from adsorption and the diffusion of methane are two competing factors, with the adsorption of methane at the interface found to be the rate-limiting step. The presence of a high concentration of incomplete clathrate hydrate cages presents strong affinity to dissolved methane at temperatures below the melting point. In addition to methane adsorption, water molecules must be expelled to form the complete clathrate cages. Both processes lead to a methane concentration minimum at 5−9 Å in front of the growing interface. The methane concentration minimum provides the driving force for methane transport from the bulk to the interface. There are two types of solid layers of methane hydrate in the (1,0,0) direction. The growths of these layers are different, highly correlated, and affected by the methane concentration. A detailed mechanism of the layer growth is deduced from our simulations. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry B is the property of American Chemical Society 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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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1021/jp102874s
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      – Code: eng
        Text: English
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        PageCount: 10
        StartPage: 10804
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      – SubjectFull: Methane hydrates
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Hydrates
        Type: general
      – SubjectFull: Methane
        Type: general
      – SubjectFull: Liquid phase epitaxy
        Type: general
      – SubjectFull: Low temperatures
        Type: general
      – SubjectFull: Molecular structure
        Type: general
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      – TitleFull: The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations.
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            NameFull: Yen-Tien Tung
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            NameFull: Li-Jen Chen
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            NameFull: Yan-Ping Chen
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            NameFull: Shiang-Tai Lin
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              M: 08
              Text: Aug2010
              Type: published
              Y: 2010
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            – TitleFull: Journal of Physical Chemistry B
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