Extended Data Fig. 7: Structure of water at a water/hexane interface with the AMOEBA model.
From: Water structure and electric fields at the interface of oil droplets
a, Liquid density as a function of distance to the WCI for our MD simulation of a water/hexane system simulated with the AMOEBA model. Positive distances correspond to the water side of the surface. b, The average values of the order parameter q4 for waters as a function of distance to the WCI together with the average value for bulk water at two different temperatures. The region of the first peak in the WCI is demarcated with two vertical grey lines. c, The electric field (E) distribution for the AMOEBA model measured within 2 Å of the WCI, dividing the measured distribution into contributions from waters with and without a free OH. We only examine waters within 2 Å of the WCI. See Methods for complete details on the MD simulations and calculation of the order parameters.
