skip to main content

SciTech ConnectSciTech Connect

Title: Maximum probability domains for the analysis of the microscopic structure of liquids

We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures of liquids. The idea of locating a particle in a three dimensional region, by determining the domain where the probability of finding that, and only that, particle is maximum, gives an interesting characterization of the local structure of the liquid. The optimization procedure, required for the search of the domain of maximum probability, is carried out by the implementation of the level set method. Results for a couple of case studies are presented, to illustrate the structure of liquid water at ambient conditions and upon increasing pressure from the point of view of MPDs and to compare the information encoded in the solvation shells of sodium in water with, once again, that extracted from the MPDs.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [5]
  1. Max-Planck-Institute of Microstructure Physics, Weinberg 2, D-06120 Halle (Germany)
  2. Dipartimento di Fisica and CNISM Unità 1, Università “La Sapienza,” Piazzale Aldo Moro 5, I-00185 Rome (Italy)
  3. (UCD), Belfield, Dublin 4 (Ireland)
  4. CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France)
  5. (France)
  6. UMR 8640 ENS-CNRS-UPMC, Département de Chimie, 24 rue Lhomond, École Normale Supérieure, 75005 Paris (France)
Publication Date:
OSTI Identifier:
22416101
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; DENSITY; LIQUIDS; OPTIMIZATION; PARTICLES; PROBABILITY; SODIUM; SOLVATION; WATER