分子動力学法による自由エネルギーを用いたアスファルテン分子とシリカ鉱物の吸着特性の評価

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  • 石塚 師也
    北海道大学大学院 環境循環システム部門
  • 梁 云峰
    東京大学 人工物工学研究センター
  • 松岡 俊文
    公益財団法人 深田地質研究所 京都大学 学際融合教育研究センター

書誌事項

タイトル別名
  • Evaluation of Adsorption Characteristics between an Asphaltene Molecule and Silica Through Free Energy Calculation by Molecular Dynamics Simulation
  • ブンシ ドウリキガクホウ ニ ヨル ジユウ エネルギー オ モチイタ アスファルテン ブンシ ト シリカ コウブツ ノ キュウチャク トクセイ ノ ヒョウカ

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抄録

<p>Asphaltene adsorption on silica surface plays an important role in wettability alternation in an oil reservoir and the durability of asphalt pavement. In this study, we investigated the relationship between asphaltene structure and adsorption characteristics via potential of mean force (PMF) by molecular dynamics simulation. We prepared six types of asphaltene molecules, and studied the adsorption Gibbs free energy on two different silica surfaces (e.g., hydrophilic and hydrophobic silica). In total, twelve PMFs between a single asphaltene molecule and silica were calculated. On both hydrophilic and hydrophobic silica surfaces, the calculated adsorption Gibbs free energy of asphaltene with a hydroxyl terminal was larger than the similar types of asphaltene without hydroxyl terminals because of hydrogen bonding between a hydroxyl terminal and silica surfaces. The adsorption Gibbs free energy of asphaltene with larger aromaticity was also large, while those of asphaltene with less aromaticity and no alkyl chain were small. Moreover, for all asphaltene molecules, the calculated adsorption Gibbs free energy is significantly larger for hydrophobic surface than hydrophilic one (by 8-54 kJ/mol). The underlying mechanism can be ascribed to the polarity difference of those two surface structures. This study shows a quantitative evaluation of the adsorption characteristics in different types of asphaltene and mineral surfaces.</p>

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  • 材料

    材料 67 (2), 208-214, 2018

    公益社団法人 日本材料学会

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