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By George Benedict Fitzgerald; Niranjan Govind; American Chemical Society. Division of Computers in Chemistry

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Critical Phenomena in Loop Models

While as regards to a continual part transition, many actual platforms can usefully be mapped to ensembles of fluctuating loops, which would signify for instance polymer earrings, or line defects in a lattice magnet, or worldlines of quantum debris. 'Loop versions' supply a unifying geometric language for difficulties of this sort.

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Ch003 Figure 8. Snapshots of AIMD simulations of Ca2+(H2O)6 (a) and Ca2+(H2O)12 (b) in scCO2. Pair distribution functions of Ca2+/Ow interactions (b) and (e), and Ca2+/C (c) and (f) respectively. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2013. ch003 Figure 9. (a) Periodic models of Ca-montmorillonite at ~1W. 8 Å. The corresponding pair distributions Ca2+/Ow functions are also shown in the inserts. (see color insert) Conclusions In this chapter, we presented theoretical studies, taken in the context of complementing novel experimental studies examining interactions of sequestration components under supercritical conditions.

4 Å. Figure 3. (a) Snapshot from AIMD simulation of scCO2/(H2O)n, n=1. 4 Å due to the distorted T-shaped orientation of the CO2 molecules. (see color insert) The intermolecular interactions between 1st shell carbon-oxygen neighbors appear as a shoulder in the pair distribution function, Figure 3(b). Such a feature was observed in all of our simulations, so it would be reasonable to conclude that the water does not perturb this structural characteristic of the scCO2 matrix. Theoretical estimates of the barrier of formation of carbonic acid from CO2 and H2O range from ~48 kcal/mol (gas-phase estimate, CO2+H2O), to about 25 kcal/mol (gas-phase CO2+3H2O) to about 22 kcal/mol from continuum solvent models (47).

42. ; Marriott, R. A. Can. J. Chem. Eng. 21687. 43. ; Wang, W. AIChE J. 2008, 54, 2717. 44. Bates, E. ; Mayton, R. ; Davis, J. H. J. Am. Chem. Soc. 2002, 124, 926. 45. Gurkan, B. ; de la Fuente, J. ; Mindrup, E. ; Ficke, L. ; Goodrich, B. ; Price, E. ; Schneider, W. ; Brennecke, J. F. J. Am. Chem. Soc. 2010, 132, 2116. 46. Gurkan, B. ; Goodrich, B. ; Mindrup, E. ; Ficke, L. ; Senftle, T. ; Glaser, M. ; Shah, J. ; Schneider, W. F. J. Phys. Chem. Lett. 2010, 1, 3494. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2013.

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