We report methane's osmotic virial coefficient over the temperatures 275 to 370 K and pressures from 1 bar up to 5000 bar evaluated using molecular simulations of a united-atom description of methane in TIP4P/2005 water. In the first half of this work, we describe an approach for calculating the water-mediated contribution to the methane-methane potential-of-mean force over all separations down to complete overlap. The enthalpic, entropic, heat capacity, volumetric, compressibility, and thermal expansivity contributions to the water-mediated interaction free energy are subsequently extracted from these simulations by fitting to a thermodynamic expansion over all the simulated state points. In the second half of this work, methane's correlation functions are used to evaluate its osmotic second virial coefficient in the temperature-pressure plane. The virial coefficients evaluated from the McMillan-Mayer correlation function integral are shown to be in excellent agreement with those determined from the concentration dependence of methane's excess chemical potential, providing an independent thermodynamic consistency check on the accuracy of the procedures used here. At atmospheric pressure the osmotic virial coefficient decreases with increasing temperature, indicative of increasing hydrophobic interactions. At low temperature, the virial coefficient decreases with increasing pressure while at high temperature the virial coefficient increases with increasing pressure, reflecting the underlying hyperbolic dependence of the virial coefficient on temperature and pressure. The transition between a decreasing to increasing pressure response of the osmotic virial coefficient is shown to follow the response of the methane-methane contact peak to changes in pressure as a function of temperature, though a universal correlation is not observed.

Hydroxyapatite (HA) powders were synthesized by the wet precipitation method in which two experimental compositions were synthesized (10 mol% Ag-HA and Cu-HA)where the CaNO 3 content was partially substituted with AgNO 3 and Cu(NO 3 ) 2 .X-ray diffraction (XRD) was employed to characterize changes to the HA structure as the dopants (Cu 2+ , Ag + ) were incorporated into the materials structure. Energydispersive X-ray spectroscopy (EDS) determined confirmed the compositions and found that the Ca/P ratio was 1.63 for the control (HA) while Ag-HA and Cu-HA exhibited (X + Ca)/P ratios of 1.79 and 1.65, respectively. Antibacterial efficacies were evaluated against E. coli and S. aureus, as a function of surface area and incubation time. The more prominent antibacterial effects were observed with both Ag-HA and Cu-HA and the materials antibacterial influence was maintained with respect to time. Ion release studies of each HA composition (15, 30, and 45 days) showed that Cu-HA released significantly more Cu 2+ (36.1 ± 5.1 mg/L) than Ag + (2.9 ± 1.2 mg/L) from Ag-HA. Analysis of each composition incubated in simulated body fluid (SBF) exhibited surface depositions that are likely calcium phosphate (CaP). Cytocompatibility testing in MC 3T3 Osteoblasts showed slight reductions in cell viability when tested using MTT assay, however cell adhesion studies were positive for each composition.