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Title: First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

Abstract

This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in fluids, plasma, and other materials over scales from microscale to celestial. Most such descriptions describe the materials in terms of the density and equations of state rather than specific atomic structures and chemical processes. It is at interfacial boundaries where such atomistic information is most relevant. However, there is not yet a practical way to couple these phenomena with the atomistic description of chemistry. The starting point for including such information is the quantum mechanics (QM). However, practical QM calculations are limited to a hundred atoms for dozens of picoseconds, far from the scales required to inform the continuum level with the proper atomistic description. To bridge this enormous gap, we need to develop practical methods to extend the scale of the atomistic simulation by several orders of magnitude while retaining the level of QM accuracy in describing the chemical process. Here, these developments would enable continuum modeling of turbulent transport at interfaces to incorporate the relevant chemistry. In this perspective, we will focus on recent progress in accomplishing these extensions inmore » first principles-based atomistic simulations and the strategies being pursued to increase the accuracy of very large scales while dramatically decreasing the computational effort.« less

Authors:
ORCiD logo [1];  [1];  [2];  [1];  [1]; ORCiD logo [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States); Univ. of Nevada, Reno, NV (United States)
Publication Date:
Research Org.:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1467588
Grant/Contract Number:  
SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; quantum mechanics; reactive force fields; electron force field; molecular dynamics; multiscale simulation

Citation Formats

Cheng, Tao, Jaramillo-Botero, Andres, An, Qi, Ilyin, Daniil V., Naserifar, Saber, and Goddard, III, William A. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces. United States: N. p., 2018. Web. doi:10.1073/pnas.1800035115.
Cheng, Tao, Jaramillo-Botero, Andres, An, Qi, Ilyin, Daniil V., Naserifar, Saber, & Goddard, III, William A. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces. United States. doi:10.1073/pnas.1800035115.
Cheng, Tao, Jaramillo-Botero, Andres, An, Qi, Ilyin, Daniil V., Naserifar, Saber, and Goddard, III, William A. Fri . "First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces". United States. doi:10.1073/pnas.1800035115. https://www.osti.gov/servlets/purl/1467588.
@article{osti_1467588,
title = {First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces},
author = {Cheng, Tao and Jaramillo-Botero, Andres and An, Qi and Ilyin, Daniil V. and Naserifar, Saber and Goddard, III, William A.},
abstractNote = {This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in fluids, plasma, and other materials over scales from microscale to celestial. Most such descriptions describe the materials in terms of the density and equations of state rather than specific atomic structures and chemical processes. It is at interfacial boundaries where such atomistic information is most relevant. However, there is not yet a practical way to couple these phenomena with the atomistic description of chemistry. The starting point for including such information is the quantum mechanics (QM). However, practical QM calculations are limited to a hundred atoms for dozens of picoseconds, far from the scales required to inform the continuum level with the proper atomistic description. To bridge this enormous gap, we need to develop practical methods to extend the scale of the atomistic simulation by several orders of magnitude while retaining the level of QM accuracy in describing the chemical process. Here, these developments would enable continuum modeling of turbulent transport at interfaces to incorporate the relevant chemistry. In this perspective, we will focus on recent progress in accomplishing these extensions in first principles-based atomistic simulations and the strategies being pursued to increase the accuracy of very large scales while dramatically decreasing the computational effort.},
doi = {10.1073/pnas.1800035115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {8}
}

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