Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers-Reference-Cited by-同舟云学术

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Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers

Published:2021-05-05 Issue:6 Volume:17 Page:3760-3771
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mao Yunfeng¹²^ORCID,Gerisch Alf³,Lang Jens³,Böhm Michael C.²,Müller-Plathe Florian²^ORCID

Affiliation:

1. State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science & Engineering, Tongji University, 200092 Shanghai, China

2. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich-Weiss-Strasse 4, 64287 Darmstadt, Germany

3. Fachbereich Mathematik, Technische Universität Darmstadt, Dolivostrasse 15, 64293 Darmstadt, Germany

Funder

Ministry of Science and Technology of the People's Republic of China

China Postdoctoral Science Foundation

China Scholarship Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01348

Reference35 articles.

1. Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics

2. Atomistic/continuum coupling in computational materials science

3. Convergence Analysis of a Quasi‐Continuum Approximation for a Two‐Dimensional Material Without Defects

4. Quasicontinuum analysis of defects in solids

5. Concurrent Coupling of Length Scales in Solid State Systems

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Statistical uncertainty quantification to augment CDI electrode design and operation optimization;Chemical Engineering Journal;2023-08

2. The long road to calibrated prediction uncertainty in computational chemistry;The Journal of Chemical Physics;2022-03-21

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