TY - JOUR
T1 - Hydrogen bonding in supercritical water
T2 - a Monte Carlo simulation
AU - Kalinichev, A. G.
AU - Bass, J. D.
N1 - Funding Information:
9305071 and by the grant 94-03-08476-cf rom the Russian Basic ResearchF oundation.
PY - 1994/12/23
Y1 - 1994/12/23
N2 - A detailed analysis of hydrogen bonding in supercritical water is made from Monte Carlo simulations along the 773 K isotherm over a wide range of pressures from 10 to 10000 MPa. It is shown that an energetic definition of H-bonding is much more effective in separating H-bonded and non-bonded molecular pairs than the widely used geometric definition, whereas a combination of both may be yet preferable at high pressures. Compared to H bonds in liquid water, the H bonds at 773 K are, on average, 10% weaker, 5% longer, and more bent. The quantitative characteristics of supercritical H bonds remain almost invariant over the entire pressure range studied.
AB - A detailed analysis of hydrogen bonding in supercritical water is made from Monte Carlo simulations along the 773 K isotherm over a wide range of pressures from 10 to 10000 MPa. It is shown that an energetic definition of H-bonding is much more effective in separating H-bonded and non-bonded molecular pairs than the widely used geometric definition, whereas a combination of both may be yet preferable at high pressures. Compared to H bonds in liquid water, the H bonds at 773 K are, on average, 10% weaker, 5% longer, and more bent. The quantitative characteristics of supercritical H bonds remain almost invariant over the entire pressure range studied.
UR - http://www.scopus.com/inward/record.url?scp=26844512382&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=26844512382&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(94)01245-8
DO - 10.1016/0009-2614(94)01245-8
M3 - Article
AN - SCOPUS:26844512382
SN - 0009-2614
VL - 231
SP - 301
EP - 307
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-3
ER -