Quasi-Chemical Theory and Implicit Solvent Models for Simulations

A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The physical content of this theory is the hypothesis that a small set of solvent molecules are decisive for these solvation problems. A detailed derivation of the quasi-chemical theory escorts the development of this proposal. The numerical application of the quasi-chemical treatment to Li$^+$ ion hydration in liquid water is used to motivate and exemplify the quasi-chemical theory. Those results underscore the fact that the quasi-chemical approach refines the path for utilization of ion-water cluster results for the statistical thermodynamics of solutions.Comment: 30 pages, contribution to Santa Fe Workshop on Treatment of Electrostatic Interactions in Computer Simulation of Condensed Medi

XMM-Newton detection of two clusters of galaxies with strong SPT Sunyaev-Zel'dovich effect signatures

We report on the discovery of two galaxy clusters, SPT-CL J2332-5358 and SPT-CL J2342-5411, in X-rays. These clusters were also independently detected through their Sunyaev-Zel'dovich effect by the South Pole Telescope, and confirmed in the optical band by the Blanco Cosmology Survey. They are thus the first clusters detected under survey conditions by all major cluster search approaches. The X-ray detection is made within the frame of the XMM-BCS cluster survey utilizing a novel XMM-Newton mosaic mode of observations. The present study makes the first scientific use of this operation mode. We estimate the X-ray spectroscopic temperature of SPT-CL J2332-5358 (at redshift z=0.32) to T = 9.3 (+3.3/-1.9) keV, implying a high mass, M_{500} = 8.8 +/- 3.8 \times 10^{14} M_{sun}. For SPT-CL J2342-5411, at z=1.08, the available X-ray data doesn't allow us to directly estimate the temperature with good confidence. However, using our measured luminosity and scaling relations we estimate that T = 4.5 +/- 1.3 keV and M_{500} = 1.9 +/- 0.8 \times 10^{14} M_{sun}. We find a good agreement between the X-ray masses and those estimated from the Sunyaev-Zel'dovich effect.Comment: Submitted to A&A, 8 pages, 5 figures, 1 tabl