Modeling solvation on the chemically modified silica surfaces

被引：19
|
作者：
Buszewski, Boguslaw [1 ]
Bocian, Szymon [1 ]
Nowaczyk, Alicia [2 ]
机构：
[1] Nicolaus Copernicus Univ, Fac Chem, Dept Environm Chem & Bioanalyt, PL-87100 Torun, Poland
[2] Nicolaus Copernicus Univ, Coll Med Bydgoszcz, Fac Pharm, Dept Organ Chem, Bydgoszcz, Poland
来源：
JOURNAL OF SEPARATION SCIENCE | 2010年 / 33卷 / 14期
关键词：
Alkyl-bonded phase; Coverage density; Excess adsorption; Hydrophobic effect; Solvent adsorption modeling; PHASE LIQUID-CHROMATOGRAPHY; WATER PLUS ACETONITRILE; EXCESS ADSORPTION; COVERAGE DENSITY; PREFERENTIAL SOLVATION; RETENTION MECHANISM; MOLECULAR-DYNAMICS; STATIONARY PHASES; CHAIN CONFORMATION; ORGANIC-SOLVENTS;
D O I：
10.1002/jssc.201000101
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
A detailed molecular-level description of the retention mechanism in RP-HPLC is a point of great interest to analytical chemists. For this purpose, the solvent adsorption on the octadecyl stationary-bonded phase was investigated. Preferential adsorption of solvents from the acetonitrile-water mobile phase was modeled on the silica surface with one, two, three and four organic ligands, which represents a series of non-end-capped-bonded phases with different coverage density of bonded ligands. As a result of the computer simulation, the increase of adsorbed acetonitrile around bonded ligands is observed. The number of water molecules near the modeled surface is observed as well. The results are in agreement with experimental measurement of acetonitrile excess adsorption isotherms on the series of in-house made stationary-bonded phase.
引用
收藏
页码：2060 / 2068
页数：9
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