Journal of Chemical Theory and Computation, volume 13, issue 4, pages 1778-1784

Many-Body Interactions in Ice

Publication typeJournal Article
Publication date2017-03-07
scimago Q1
wos Q1
SJR1.457
CiteScore9.9
Impact factor5.7
ISSN15499618, 15499626
Physical and Theoretical Chemistry
Computer Science Applications
Abstract
Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOEBA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamental energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. By correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.
Found 
Found 

Top-30

Journals

2
4
6
8
10
12
14
2
4
6
8
10
12
14

Publishers

5
10
15
20
25
30
35
5
10
15
20
25
30
35
  • We do not take into account publications without a DOI.
  • Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
  • Statistics recalculated weekly.

Are you a researcher?

Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Share
Cite this
GOST | RIS | BibTex | MLA
Found error?