Molecular Dynamics Calculation of Interaction Forces between Colloids in Aqueous Electrolyte Solutions Using an Implicit Solvent Model
-
- Morisada Shintaro
- Department of Chemical Engineering, Kyoto University
-
- Muranishi Kenji
- Department of Chemical Engineering, Kyoto University
-
- Shinto Hiroyuki
- Department of Chemical Engineering, Kyoto University
-
- Higashitani Ko
- Department of Chemical Engineering, Kyoto University
Bibliographic Information
- Other Title
-
- 陰溶媒モデルを用いた電解質水溶液中におけるコロイド粒子間力の分子動力学計算
- イン ヨウバイ モデル オ モチイタ デンカイシツ スイヨウエキ チュウ ニ オケル コロイド リュウシ カンリョク ノ ブンシ ドウリキガク ケイサン
Search this article
Abstract
The interaction forces between like-charged colloids in 0.1 and 0.001 M NaCl aqueous solutions were calculated by molecular dynamics (MD) simulations with an implicit solvent model based on the potentials of mean force. The resultant forces were in good agreement with the theoretical predictions based on the Poisson–Boltzmann equation with a suitable approximation, demonstrating that the interactions between charged colloids in aqueous electrolyte solutions can be computed by our simulation methodology. Also, our MD simulations can visualize the overlap of the electric double-layers formed around the charged colloids, which is difficult to depict by theoretical treatment.
Journal
-
- KAGAKU KOGAKU RONBUNSHU
-
KAGAKU KOGAKU RONBUNSHU 31 (5), 295-300, 2005
The Society of Chemical Engineers, Japan
- Tweet
Details 詳細情報について
-
- CRID
- 1390001204508455168
-
- NII Article ID
- 130000018609
-
- NII Book ID
- AN00037234
-
- ISSN
- 13499203
- 0386216X
-
- NDL BIB ID
- 7678593
-
- Text Lang
- ja
-
- Data Source
-
- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
-
- Abstract License Flag
- Disallowed