Spliced soft-core interaction potential for filling small-scale enclosures
Abstract
A molecular dynamics system employing a spliced soft-core potential (the “MD/SSCP”) facilitates studying the arrangement of particles in an enclosure and/or near an interface. In some embodiments, the MD/SSCP initializes a three-dimensional representation containing the enclosure and the particles in a first arrangement. The MD/SSCP conducts a first simulation to transition the representation to a second arrangement, during which the particles are allowed to move through a wall of the enclosure while the SSCP is unengaged. The MD/SSCP conducts a second simulation to transition the representation to a third arrangement, during which it becomes more difficult for the particles to move through the wall of the enclosure while the SSCP is gradually engaged. The MD/SSCP conducts a third simulation to transition the representation to a fourth arrangement of the particles, during which it becomes almost impossible for the particles to move through the wall of the enclosure.
- Inventors:
- Issue Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 2222185
- Patent Number(s):
- 11734478
- Application Number:
- 16/823,261
- Assignee:
- Lawrence Livermore National Security, LLC (Livermore, CA); The Regents of the University of California (Oakland, CA)
- DOE Contract Number:
- AC52-07NA27344
- Resource Type:
- Patent
- Resource Relation:
- Patent File Date: 03/18/2020
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Meshot, Eric, Bernardi, Austen, and Faller, Roland. Spliced soft-core interaction potential for filling small-scale enclosures. United States: N. p., 2023.
Web.
Meshot, Eric, Bernardi, Austen, & Faller, Roland. Spliced soft-core interaction potential for filling small-scale enclosures. United States.
Meshot, Eric, Bernardi, Austen, and Faller, Roland. Tue .
"Spliced soft-core interaction potential for filling small-scale enclosures". United States. https://www.osti.gov/servlets/purl/2222185.
@article{osti_2222185,
title = {Spliced soft-core interaction potential for filling small-scale enclosures},
author = {Meshot, Eric and Bernardi, Austen and Faller, Roland},
abstractNote = {A molecular dynamics system employing a spliced soft-core potential (the “MD/SSCP”) facilitates studying the arrangement of particles in an enclosure and/or near an interface. In some embodiments, the MD/SSCP initializes a three-dimensional representation containing the enclosure and the particles in a first arrangement. The MD/SSCP conducts a first simulation to transition the representation to a second arrangement, during which the particles are allowed to move through a wall of the enclosure while the SSCP is unengaged. The MD/SSCP conducts a second simulation to transition the representation to a third arrangement, during which it becomes more difficult for the particles to move through the wall of the enclosure while the SSCP is gradually engaged. The MD/SSCP conducts a third simulation to transition the representation to a fourth arrangement of the particles, during which it becomes almost impossible for the particles to move through the wall of the enclosure.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2023},
month = {8}
}
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