[Published online Journal of Computer Chemistry, Japan Vol.24, 86-89, by J-STAGE]
<Title:> 親水性カーボンナノオニオンの溶媒抽出法に対する分子動力学計算による検討
<Author(s):> 守屋 祐輝, YEH Jungwen, 内田 正哉
<Corresponding author E-Mill:> f5005ddf(at)sit.ac.jp
<Abstract:> Carbon nano-onions (CNOs) are concentric fullerene-like shells recognized for stability and versatility. We evaluated the liquid liquid extraction of hydroxylated CNOs in a toluene water system using molecular dynamics simulations. The analysis of trajectories, radial distribution functions (RDFs), and spatial distribution functions (SDFs) revealed that increasing the surface OH density decreases the coordination number of toluene, redistributes toluene molecules to non-functionalized patches, and alters their spatial distribution. Highly hydroxylated CNOs tended to reside in the water phase or at the interface. Collectively, these results identify surface OH density as the key determinant of solvent selectivity and phase distribution, enabling practical control of CNO partitioning during liquid liquid extraction.
<Keywords:> キーワード molecular dynamics, carbon nano-onions, hydroxylation, toluene water extraction, RDF, SDF.
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0019/_article/-char/ja/
<Title:> 親水性カーボンナノオニオンの溶媒抽出法に対する分子動力学計算による検討
<Author(s):> 守屋 祐輝, YEH Jungwen, 内田 正哉
<Corresponding author E-Mill:> f5005ddf(at)sit.ac.jp
<Abstract:> Carbon nano-onions (CNOs) are concentric fullerene-like shells recognized for stability and versatility. We evaluated the liquid liquid extraction of hydroxylated CNOs in a toluene water system using molecular dynamics simulations. The analysis of trajectories, radial distribution functions (RDFs), and spatial distribution functions (SDFs) revealed that increasing the surface OH density decreases the coordination number of toluene, redistributes toluene molecules to non-functionalized patches, and alters their spatial distribution. Highly hydroxylated CNOs tended to reside in the water phase or at the interface. Collectively, these results identify surface OH density as the key determinant of solvent selectivity and phase distribution, enabling practical control of CNO partitioning during liquid liquid extraction.
<Keywords:> キーワード molecular dynamics, carbon nano-onions, hydroxylation, toluene water extraction, RDF, SDF.
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0019/_article/-char/ja/
