9,521 research outputs found
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
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