skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Liquid Water: Obtaining the right answer for the right reasons

Abstract

Water is ubiquitous on our planet and plays an essential role in many chemical and biological processes. Accurate models for water are crucial in understanding, controlling and predicting the physical and chemical properties of complex aqueous systems. Over the last few years we have been developing a molecular-level based approach for a macroscopic model for water that is based on the explicit description of the underlying intermolecular interactions between molecules in water clusters. In the absence of detailed experimental data for small water clusters, highly-accurate theoretical results are required to validate and parameterize model potentials. As an example of the benchmarks needed for the development of accurate models for the interaction between water molecules, for the most stable structure of (H$$_2$$O)$$_{20}$$ we ran a coupled-cluster calculation on the ORNL's Jaguar petaflop computer that used over 100 TB of memory for a sustained performance of 487 TFLOP/s (double precision) on 96,000 processors, lasting for 2 hours. By this summer we will have studied multiple structures of both (H$$_2$$O)$$_{20}$$ and (H$$_2$$O)$$_{30}$$ and completed basis set and other convergence studies and anticipate the sustained performance rising close to 1 PFLOP/s.

Authors:
 [1];  [1];  [2];  [3];  [1];  [2]
  1. ORNL
  2. Pacific Northwest National Laboratory (PNNL)
  3. Australian National University, Canberra, Australia
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
979200
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: SC '09: Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, Portland, OR, USA, 20091114, 20091120
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; WATER; MOLECULAR CLUSTERS; INTERMOLECULAR FORCES; INTERACTIONS; COMPUTERIZED SIMULATION; MORPHOLOGY

Citation Formats

Apra, Edoardo, Harrison, Robert J, de Jong, Wibe A, Rendell, Alistair P, Tipparaju, Vinod, and Xantheas, Sotiris. Liquid Water: Obtaining the right answer for the right reasons. United States: N. p., 2009. Web.
Apra, Edoardo, Harrison, Robert J, de Jong, Wibe A, Rendell, Alistair P, Tipparaju, Vinod, & Xantheas, Sotiris. Liquid Water: Obtaining the right answer for the right reasons. United States.
Apra, Edoardo, Harrison, Robert J, de Jong, Wibe A, Rendell, Alistair P, Tipparaju, Vinod, and Xantheas, Sotiris. 2009. "Liquid Water: Obtaining the right answer for the right reasons". United States.
@article{osti_979200,
title = {Liquid Water: Obtaining the right answer for the right reasons},
author = {Apra, Edoardo and Harrison, Robert J and de Jong, Wibe A and Rendell, Alistair P and Tipparaju, Vinod and Xantheas, Sotiris},
abstractNote = {Water is ubiquitous on our planet and plays an essential role in many chemical and biological processes. Accurate models for water are crucial in understanding, controlling and predicting the physical and chemical properties of complex aqueous systems. Over the last few years we have been developing a molecular-level based approach for a macroscopic model for water that is based on the explicit description of the underlying intermolecular interactions between molecules in water clusters. In the absence of detailed experimental data for small water clusters, highly-accurate theoretical results are required to validate and parameterize model potentials. As an example of the benchmarks needed for the development of accurate models for the interaction between water molecules, for the most stable structure of (H$_2$O)$_{20}$ we ran a coupled-cluster calculation on the ORNL's Jaguar petaflop computer that used over 100 TB of memory for a sustained performance of 487 TFLOP/s (double precision) on 96,000 processors, lasting for 2 hours. By this summer we will have studied multiple structures of both (H$_2$O)$_{20}$ and (H$_2$O)$_{30}$ and completed basis set and other convergence studies and anticipate the sustained performance rising close to 1 PFLOP/s.},
doi = {},
url = {https://www.osti.gov/biblio/979200}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2009},
month = {Thu Jan 01 00:00:00 EST 2009}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: