@article{attwood_hall_2008, title={Solid-liquid phase behavior of ternary mixtures}, volume={54}, ISSN={["0001-1541"]}, DOI={10.1002/aic.11513}, abstractNote={AbstractThe Gibbs Duhem integration technique is extended to calculate ternary phase diagrams at constant temperature and pressure. The technique is used to calculate solid–liquid–vapor phase equilibria for a system selected to roughly model a mixture of two diastereomeric molecules of similar melting point and diameter immersed in a solvent with a lower melting point and a slightly smaller diameter. The cross‐species well‐depth and diameter between the two diastereomers are varied to determine their impact on the phase equilibria. We find that when the interspecies well‐depth is lowered to less than that of either of the diastereomers, the solid phase separates into two solid solutions and consequently there is a region of three‐phase coexistence in the ternary phase diagram. We then calculate ternary phase diagrams at a series of temperatures for one set of molecular parameters. For an equimolar mixture of diastereomers, there is a range of temperature and solvent concentration at which only one of the diastereomers will precipitate, thus effecting a separation of the diastereomers. As the temperature is decreased the purity of the precipitate increases. © 2008 American Institute of Chemical Engineers AIChE J, 2008}, number={7}, journal={AICHE JOURNAL}, author={Attwood, Brian C. and Hall, Carol K.}, year={2008}, month={Jul}, pages={1886–1894} }
 @article{attwood_hall_2004, title={Effect of the solid phase on the global phase behavior of Lennard-Jones mixtures}, volume={50}, ISSN={["1547-5905"]}, DOI={10.1002/aic.10157}, abstractNote={AbstractComplete phase diagrams, that is, showing the solid, liquid, and vapor phases, are calculated for 29 binary mixtures of Lennard–Jones molecules characterized by different sets of interaction parameters using the Gibbs–Duhem integration technique. The impact of including the possibility of a solid phase on the global phase behavior of such mixtures is investigated by comparing the complete phase behavior calculated by simulation to the global phase diagram calculated from a fluid‐phase‐only equation of state. Complete phase diagrams from each region of the global phase diagram are presented and compared with the fluid‐phase‐only phase behavior for the same mixture. It is found that for mixtures in which the components have greatly dissimilar critical temperatures, the presence of the solid phase significantly alters the fluid‐phase equilibria. In those cases, the phase behavior classification based on experimental observations should differ from that predicted by an equation‐of‐state approach. © 2004 American Institute of Chemical Engineers AIChE J, 50: 1948–1960, 2004}, number={8}, journal={AICHE JOURNAL}, author={Attwood, BC and Hall, CK}, year={2004}, month={Aug}, pages={1948–1960} }
 @article{attwood_hall_2003, title={Global phase diagram for monomer/dimer mixtures}, volume={204}, ISSN={["0378-3812"]}, DOI={10.1016/S0378-3812(02)00251-0}, abstractNote={The basic features of the global phase diagram associated with the generalized Flory dimer (GFD) equation of state for mixtures of square-well monomers and dimers are calculated. We first extend the GFD theory to square-well monomer/chain mixtures. Theoretical predictions for the compressibility factor as a function of volume fraction are in good agreement with discontinuous molecular dynamics simulation results for monomer/dimer and monomers/8-mer mixtures. The GFD-predicted global phase diagram for square-well monomer/dimer mixtures is estimated using a brute force method. The locus of critical points in the P–T plane is calculated over a grid of points in the Λ–ζ plane, where ζ is a measure of the difference between the monomer and dimer well depths and Λ is a measure of the strength of the attraction between monomers and dimers. The major topographical features of our global phase diagram are similar to those predicted for other equations of state.}, number={1}, journal={FLUID PHASE EQUILIBRIA}, author={Attwood, BC and Hall, CK}, year={2003}, month={Jan}, pages={85–106} }