Tech · NIST AI
Fundamental Studies of the Conformational Phase Behavior of Chain Molecules at Interfaces
Compiled by KHAO Editorial — aggregated from 1 source. See llms.txt for citation guidance.
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Chain molecules tethered or adsorbed to solid surfaces are at the heart of a wide range of technologies.
Key facts
- C., "Separations by Shape: Molecular Shape Recognition in Liquid Chromatography," Chromatographia, 85, 299-305 (2022)
- Effects of surface coverage and bonding chemistry," Analytical Chemistry, 77, 7852-7861 (2005)
- Effects of temperature and chain length," Analytical Chemistry, 77, 7862-7871 (2005)
- A., "Order and disorder in alkyl stationary phases," Analytical and Bioanalytical Chemistry, 382, 646-668 (2005)
Summary
Conformational details of tethered alkyl chains have also been studied using advanced Monte Carlo simulation techniques that provide the free energy of the system. Predicting how the conformational phase behavior of tethered chain molecules depends on external variables is challenging. To determine how variables such as temperature, chain density, chain length, surface interactions, etc., impact the conformational phase behavior of tethered chains. The team have investigated the conformational phase behavior of tethered chain systems using temperature expanded Monte Carlo techniques at thousands of state points, covering densities from the isolated chains to the thin film limit, and a broad range of temperatures. In a separate effort, alkyl stationary phases used in liquid chromatography have been modeled by molecular dynamic simulations, under chromatographically relevant conditions.