The role of acetone dipole moment in acetone–water mixture

Properties of the Liquid–Vapor Interface of Acetone–Water Mixtures. A Computer Simulation and ITIM Analysis Study

“…Acetone and water molecules have been modeled by the PAC 16 and TIP5P-E 40 potentials, respectively. Thus, the internal energy of the entire system has been calculated as the sum of all pair interaction energies, and the pair interaction energy of the ith and jth molecule, u ij , has been calculated as the sum of the Lennard-Jones and charge-charge Coulomb contributions of all the pairs of their interaction sites: …”

“…16 The PAC acetone model consists of ten interaction sites, corresponding to the ten atoms of the acetone molecule. 16 The TIP5P-E model is, on the other hand, built up by five algorithm. The bond lengths and bond angles of the two molecular models are collected in Table 2.…”

“…1 Although numerous computer simulation studies of the bulk liquid phase of neat acetone [2][3][4][5][6] as well as of its mixtures with water [7][8][9][10][11][12][13][14][15][16][17][18] and other cosolvents, 9,[19][20][21][22][23][24][25] being sometimes in supercritical state 12,22 have been reported in the past decades, little is known about the behavior of acetone at interfaces. In fact, although the properties of the acetone molecules adsorbed at the surface of ice, 26,27 mixed acetone-water nanoclusters, 28 the liquid-vapor interface of neat acetone [29][30][31] and acetone-methanol mixtures of various compositions 32 have already been investigated by computer simulation methods several times, and the liquid-vapor interface of neat acetone 29,33 as well as of acetone-water mixtures 34,35 have also been studied, although scarcely, by surface sensitive experimental methods, we are not aware of any detailed computer simulation investigation of the liquidvapor interface of acetone-water mixtures.…”

Experiments on tracer diffusion in aqueous and non-aqueous solvent combinations

“…It should be noted that minima have been observed in the diffusion constant of either solvent in a number of studies. 4,10,17,18 In addition, Chowdhuri and Chandra 27 have used simulations to observe a minimum in D for a much smaller solute-a neutral Cl atom-in a mixture of DMSO and water. Our results seem to be qualitatively consistent with those of Chandra et al, although the changes we see in D are more dramatic: we observe a maximum/minimum ratio of up to about 6, while for Cl, Chandra et al see a bit more than 3.…”

“…4,9,10,[17][18][19][20][21][22] In many cases, however, one is concerned with the motion and reactions of a solute molecule within the solvent combination. 7,8,[23][24][25][26][27] In the present effort we wish to study the changes with solvent concentration of the diffusion of a largely (though not completely) hydrophobic tracer molecule comparable in size to many drug molecules.…”