Rsc_cp_b926527a 6660..6665
نویسندگان
چکیده
Hydrogen bond interactions between acetone and supercritical water are investigated using a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach. Simulation results show a dominant presence of configurations with one hydrogen bond for different supercritical states, indicating that this specific interaction plays an important role on the solvation properties of acetone in supercritical water. Using QM MP2/aug-cc-pVDZ the calculated average interaction energy reveals that the hydrogen-bonded acetone–water complex is energetically more stable under supercritical conditions than ambient conditions and its stability is little affected by variations of temperature and/or pressure. All average results reported here are statistically converged.
منابع مشابه
Percolation on Fuchsian
A simple numerical calculation shows that for m = 5, m (p) > 1 and m (p) > 1 for all :6615 p :6665. Since m (p) and m (p) are clearly monotone in m, the same is true for all m 5. Thus, both Galton-Watson processes Y n and Y 0 n are supercritical when :6615 p :6665. It follows that with positive P p ?probability there is red sector percolation and blue sector percolation.
متن کاملWhen Will My Esophagus Be Fixed?
CC This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons. org/licenses/by-nc/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. *Correspondence: Hiroto Miwa, MD, PhD Division of Upper Gastroenterology, Department of ...
متن کاملThe nucleotide sequence of a flavodoxin-like gene which precedes two ferredoxin genes in Rhodobacter capsulatus.
Niikawa,N. 6739 Nishi.M. 6726 Niwa,O. 6709 Nixon.P. 6715 Noda.H. 6700 O'Hare.M.C. 6703 Okayama.H. 6485 Okazaki.K. 6485 Okazaki.N. 6485 Omura.T. 6700 Pakula.T.M. 6553 Pang,C.-P. 6731 Papaconstantinou.J. 6677 Pearce.J.H. 6713 PetruSyte.M. 6607 Polten,A. 6746 Pommier.Y. 6611 Pulleyblank.D.E. 6523 Puurand.U. 6694 Qiu,H. 6665 Rabek,J.P. 6677 Rafalski,J.A. 6531 RajBhandary,U.L. 6699 Rathgeber.G. 6633...
متن کاملVisual attention modulates brain activation to angry voices.
In accordance with influential models proposing prioritized processing of threat, previous studies have shown automatic brain responses to angry prosody in the amygdala and the auditory cortex under auditory distraction conditions. However, it is unknown whether the automatic processing of angry prosody is also observed during cross-modal distraction. The current fMRI study investigated brain r...
متن کاملEnd-to-end Face Detection and Cast Grouping in Movies Using Erdős-Rényi Clustering: Supplementary Material
Video BBT s01 [1] e01 .7145 .7225 .7386 .7170 .8064 .7278 .1707 .4137 .6884 .3776 .2166 e02 .7414 .7671 .7561 .7520 .7154 .6537 .1593 .3216 .6147 .2337 .2018 e03 .8428 .8552 .8329 .8192 .6660 .6367 .2130 .2985 .6578 .2366 .2131 e04 .7602 .7690 .7151 .7687 .6364 .7001 .2118 .2886 .6520 .2156 .1847 e05 .8217 .8250 .7420 .7858 .6330 .7035 .2335 .2444 .5980 .1812 .2120 e06 .7563 .7578 .6342 .7247 ....
متن کامل