Glasses belonging to the Na(2)O-CaO-P(2)O(5)-SiO(2) system and modified by CaF(2) substitution for CaO and Na(2)O alternatively, were synthesized and characterized experimentally and computationally. The results of molecular dynamics simulations show that fluorine is almost exclusively bonded to modifier cations (Ca and Na) with coordination number close to 4. A similar mean coordination number value is found in the crystal phases obtained by means of thermal treatment at fixed temperature. Addition of fluorine increases the polymerization of silicate tetrahedra by removing modifiers from the siliceous matrix. No appreciable amount of Si-F bonds are detected.

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A statistical mechanics approach is applied to predict the critical parameters of coagulation in the secondary minimum for charged colloidal suspensions. This method is based on the solution of the reference hypernetted chain (RHNC) integral equation, and it is intended to estimate only the locus of the critical point instead of the full computation of the "gas-liquid" coexistence. We have used an extrapolation procedure due to the lack of solution of the integral equation in the vicinity of the critical point. Knowing that the osmotic isothermal compressibility of the colloidal system should ideally diverge in the critical point, we work out the critical salt concentration for which the inverse of the compressibility should be zero. This extrapolation procedure is more rapid than that previously proposed by Morales and co-workers [Morales, V.; Anta, J. A.; Lago, S. Langmuir 2003, 19, 475], and it is shown to give equivalent results. We also present experimental results about secondary minimum coagulation for polystyrene latexes and use our method to reproduce the experimental trends. The comparison between theory and experiment is quite good for all colloidal diameters studied.

We present results for organic liquids modeled as linear rods with an embedded point dipole shifted from the geometrical center. Previously, we have obtained results for the vapor-liquid equilibrium (VLE) of similar systems with centered point dipoles. Our results included both models and applications to real systems. Results presented here are based on a previous work ( Phys. Rev. E 2003, 68, 021201) on the structural properties of these systems where relevant results about the appearance of dimers were found. Now, we have also performed systematic simulations on these systems to calculate the VLE of models with different aspect ratios, dipole shifts, and dipole strengths using the Gibbs ensemble Monte Carlo (GEMC) to calculate equilibrium densities and vapor pressure at each temperature. The applications considered here include some important substances such as 1-amines, acetonitrile, and 1-alcohols whose intermolecular parameters were fitted from our model simulations. Furthermore, we have used quantum chemistry calculations to obtain a reliable charge distribution, and we have applied our model to predict the vapor pressure of alpha,omega-diols where experimental results are rather scarce. Our results show a general improvement of the agreement between experiment and models compared to centered dipole models previously used. Results for amines are particularly remarkable.