Molecular Modeling of Analyte Adsorption on Microelectromechanical Systems Gas Chromatography Stationary Phases

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Future sensors developed using microelectromechanical systems (MEMS), nanoelectromechanical (NEMS), and micro-optical electromechanical systems (MOEMS) will require distinct understanding of interfacial effects in order to predict their specific activity and performance. Because these sensors will function on a molecular and atomistic level, molecular modeling offers a unique tool for simulating and understanding critical working surfaces and interfaces. This paper offers examples of how molecular modeling was used to understand the active materials used in a MEMS micro-GC sensor, using as examples 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 gas chromatography (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.
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