In this field, we have studied different liquid−liquid interfaces, using MD simulations. Our research has been mostly focused in the interfacial properties, as well as on the transfer of different species across the interfaces. We have carried out a systematic and detailed comparison of the four methods available for intrinsic analysis of fluid interfaces (one of which has been proposed by our team), based on a MD simulation of the interface between liquid water and carbon tetrachloride. We critically assessed the advantages and shortcomings of each method, based on reliability, robustness and speed of computation. Based on this comparison, we have established consistent criteria for determining which molecules belong to the interfacial layer and propose an efficient method for computing intrinsic interfacial properties once the interfacial molecules are identified.
- Water/2-nitrophenyloctyl ether
- Water/carbon tetrachloride