Magnetic Resonance in Food Science: An Exciting Future by J-P Renou, Peter S Belton, G A Webb PDF
By J-P Renou, Peter S Belton, G A Webb
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Additional resources for Magnetic Resonance in Food Science: An Exciting Future
Concomitant with the depletion of water near the interface with the hydrophobic bonded phase, we observe an enhancement of the organic modifier density near the interface. In particular, for the solvent mixtures for which the organic modifier is the minority component (33% methanol and 33% acetonitrile), the density of the organic modifier increases as the interface is approached from the solvent region and shows a maximum at the outer edge of the interfacial region. 3. About 6 Å above the location of the GDS, the solvent composition starts to deviate from the bulk solvent composition, and enhancements by factors of 2 and 3 are observed at zGDS and in the central region of the ODS bonded phase for solvent mixtures with 33% organic modifier.
However, the transfer free energies are dependent on solvent penetration which in turn depends on solvent composition and grafting density, and it would be very challenging for a local solubility model to account for these effects and also the solute structure. Hence, the simulations provide a detailed picture that, currently, cannot be obtained through theory or experiment. 6 Effects of embedded polar groups We discussed in the previous sections that the traditional ODS phase presents a hydrophobic surface to the solvent that leads to partial dewetting in the interfacial region.
However, in our Gibbs ensemble simulations, the system can respond to the interactions between the mobile and stationary phases. For example, if many solvent molecules penetrate into the stationary phase at the start of the simulation, more solvent molecules will leave the solvent reservoir to replace them. Not replacing these solvent molecules can lead to an overall solvent density that is too low and/or the appearance of voids in the solvent structure during MD simulations [100,101]. Another advantage of our simulation method also relates to these particle transfer moves, but in this case for the solutes being examined.