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

Title: cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

Abstract

The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.

Publication Date:
Research Org.:
Pacific Northwest National Laboratory
Sponsoring Org.:
USDOE
Contributing Org.:
Maria Sushko Da Meng Bin Zheng Nathan Baker
OSTI Identifier:
1245600
Report Number(s):
CDF THERORY SOFTWARE; 003883WKSTN00
IPID 30693-E
DOE Contract Number:
AC05-76RL01830
Resource Type:
Software
Software Revision:
00
Software Package Number:
003883
Software Package Contents:
OpenSource Software package available from Pacific Northwest National Laboratory at the following URL: https://store.pnnl.gov/
Software CPU:
WKSTN
Open Source:
Yes
Source Code Available:
Yes
Other Software Info:
Will be posted on PNNL website in near future.
Country of Publication:
United States

Citation Formats

. cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena. Computer software. https://www.osti.gov//servlets/purl/1245600. Vers. 00. USDOE. 1 Dec. 2015. Web.
. (2015, December 1). cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1245600.
. cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena. Computer software. Version 00. December 1, 2015. https://www.osti.gov//servlets/purl/1245600.
@misc{osti_1245600,
title = {cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena, Version 00},
author = {},
abstractNote = {The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.},
url = {https://www.osti.gov//servlets/purl/1245600},
doi = {},
year = {Tue Dec 01 00:00:00 EST 2015},
month = {Tue Dec 01 00:00:00 EST 2015},
note =
}

Software:
To order this software, request consultation services, or receive further information, please fill out the following request.

Save / Share:

To initiate an order for this software, request consultation services, or receive further information, fill out the request form below. You may also reach us by email at: .

OSTI staff will begin to process an order for scientific and technical software once the payment and signed site license agreement are received. If the forms are not in order, OSTI will contact you. No further action will be taken until all required information and/or payment is received. Orders are usually processed within three to five business days.

Software Request

(required)
(required)
(required)
(required)
(required)
(required)
(required)
(required)