The use of configurational-bias Monte Carlo simulations in the Gibbs ensemble allows for the sampling of phenomena that occur on vastly different time and length scales. In this review, applications of this simulation approach to probe retention in gas and reversed-phase liquid chromatographic systems are discussed. These simulations provide an unprecedented view of the retention processes at the molecular-level and show excellent agreement with experimental retention data.
|Original language||English (US)|
|Title of host publication||Multiscale Molecular Methods in Applied Chemistry|
|Editors||Barbara Kirchner, Jadran Vrabec|
|Number of pages||20|
|State||Published - 2012|
|Name||Topics in Current Chemistry|
Bibliographical noteFunding Information:
Financial support from the National Science Foundation (CHE-0718383) and The Dow Chemical Company is gratefully acknowledged. Part of the computer resources was provided by the Minnesota Supercomputing Institute.
- Gas chromatography
- Molecular simulation
- Monte Carlo
- Retention mechanism
- Reversed-phase liquid chromatography