Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study
To control the dispersibility of surface-modified nanoparticles in fluid, it is important to evaluate the affinity between surface-modified nanoparticles and solvents and elucidate the effect of surface modification on the affinity at the molecular level. In this study, the effect of the chain lengt...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2022-10-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0119681 |
| _version_ | 1817975383004282880 |
|---|---|
| author | Takamasa Saito Ryo Takebayashi Masaki Kubo Takao Tsukada Eita Shoji Gota Kikugawa Donatas Surblys |
| author_facet | Takamasa Saito Ryo Takebayashi Masaki Kubo Takao Tsukada Eita Shoji Gota Kikugawa Donatas Surblys |
| author_sort | Takamasa Saito |
| collection | DOAJ |
| description | To control the dispersibility of surface-modified nanoparticles in fluid, it is important to evaluate the affinity between surface-modified nanoparticles and solvents and elucidate the effect of surface modification on the affinity at the molecular level. In this study, the effect of the chain length of the surface modifier and solvent on the work of adhesion Wadh was investigated for the carboxylic acid-modified Al2O3/n-alkane interface by molecular dynamics simulations using the phantom-wall method. Here, we adopted hexanoic acid, decanoic acid, and octadecanoic acid as the surface modifiers and n-hexane, n-decane, and n-dodecane as the solvents. At a surface coverage of 100%, the effect of the modifier length on Wadh was small because the solvent did not penetrate any modifier layers with a dense packing state. At a surface coverage of 50%, the solvent penetration was good except for the octadecanoic acid modifier, and Wadh for the decanoic acid modifier was higher than that for the hexanoic acid and octadecanoic acid modifiers. For the decanoic acid modifier with a surface coverage of 50%, the effect of the solvent length on Wadh was small because the density distributions of the modifier and solvent near the interface were almost the same in all solvent systems. Solvent penetration was evaluated using the overlap parameter, which is the degree of overlap of the density distribution. A large penetration resulted in high Wadh. We demonstrated that the affinity between surface-modified nanoparticles and solvents can be increased by ensuring high modifier-solvent penetration via adjusting the surface coverage and surface modifier. |
| first_indexed | 2024-04-13T21:49:15Z |
| format | Article |
| id | doaj.art-9ea6da0349fe4eabb206065084fd2c1d |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-13T21:49:15Z |
| publishDate | 2022-10-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-9ea6da0349fe4eabb206065084fd2c1d2022-12-22T02:28:28ZengAIP Publishing LLCAIP Advances2158-32262022-10-011210105206105206-1010.1063/5.0119681Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics studyTakamasa Saito0Ryo Takebayashi1Masaki Kubo2Takao Tsukada3Eita Shoji4Gota Kikugawa5Donatas Surblys6Department of Chemical Engineering, Tohoku University, 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, JapanDepartment of Chemical Engineering, Tohoku University, 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, JapanDepartment of Chemical Engineering, Tohoku University, 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, JapanNICHe, Tohoku University, 6-6-10 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, JapanDepartment of Mechanical Systems Engineering, Tohoku University, 6-6-01 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, JapanInstitute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577, JapanInstitute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577, JapanTo control the dispersibility of surface-modified nanoparticles in fluid, it is important to evaluate the affinity between surface-modified nanoparticles and solvents and elucidate the effect of surface modification on the affinity at the molecular level. In this study, the effect of the chain length of the surface modifier and solvent on the work of adhesion Wadh was investigated for the carboxylic acid-modified Al2O3/n-alkane interface by molecular dynamics simulations using the phantom-wall method. Here, we adopted hexanoic acid, decanoic acid, and octadecanoic acid as the surface modifiers and n-hexane, n-decane, and n-dodecane as the solvents. At a surface coverage of 100%, the effect of the modifier length on Wadh was small because the solvent did not penetrate any modifier layers with a dense packing state. At a surface coverage of 50%, the solvent penetration was good except for the octadecanoic acid modifier, and Wadh for the decanoic acid modifier was higher than that for the hexanoic acid and octadecanoic acid modifiers. For the decanoic acid modifier with a surface coverage of 50%, the effect of the solvent length on Wadh was small because the density distributions of the modifier and solvent near the interface were almost the same in all solvent systems. Solvent penetration was evaluated using the overlap parameter, which is the degree of overlap of the density distribution. A large penetration resulted in high Wadh. We demonstrated that the affinity between surface-modified nanoparticles and solvents can be increased by ensuring high modifier-solvent penetration via adjusting the surface coverage and surface modifier.http://dx.doi.org/10.1063/5.0119681 |
| spellingShingle | Takamasa Saito Ryo Takebayashi Masaki Kubo Takao Tsukada Eita Shoji Gota Kikugawa Donatas Surblys Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study AIP Advances |
| title | Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study |
| title_full | Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study |
| title_fullStr | Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study |
| title_full_unstemmed | Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study |
| title_short | Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study |
| title_sort | effect of surface modifier and solvent on the affinity between the surface modified solid and organic solvent a molecular dynamics study |
| url | http://dx.doi.org/10.1063/5.0119681 |
| work_keys_str_mv | AT takamasasaito effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT ryotakebayashi effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT masakikubo effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT takaotsukada effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT eitashoji effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT gotakikugawa effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy AT donatassurblys effectofsurfacemodifierandsolventontheaffinitybetweenthesurfacemodifiedsolidandorganicsolventamoleculardynamicsstudy |