Molecular Modeling of Analyte Adsorption on MEMS GC Stationary Phases

Future microelectromechanical systems (MEMS), nanoelectromechanical (NEMS), and micro-optical electromechanical systems (MOEMS) require distinct understanding of interfacial effects in order to predict their performance and to reliably manufacture these devices. We show here that molecular modeling offers a unique tool for simulating and understanding critical working interfaces by specifically modeling the atomic mechanics during performance. This paper offers examples of how molecular modeling may be used for improving materials used in MEMS devices using as example the comparative performance of materials for stationary phases in gas chromatographs. This comparison was based on derived interaction enthalpies between analytes and stationary phases and using simulations of surface separation by employing molecular dynamics. The separation performance was compared to experimental GC data., showing that qualitative comparison of separation was present from the molecular scale and confirming that molecular modeling may be a useful tool to pre-select stationary phases for specific activity