Feedback Control in Molecular Dynamics Simulations using LAMMPS
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F24%3A00374986" target="_blank" >RIV/68407700:21230/24:00374986 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/10467/118563" target="_blank" >http://hdl.handle.net/10467/118563</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.23919/ECC64448.2024.10591082" target="_blank" >10.23919/ECC64448.2024.10591082</a>
Alternative languages
Result language
angličtina
Original language name
Feedback Control in Molecular Dynamics Simulations using LAMMPS
Original language description
LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, we take the initial steps towards using LAMMPS for synthesis and validation of feedback control in nanoscale manipulation. We begin by introducing the field of MD itself, discussing the specific challenges related to control synthesis, applications of nanoscale manipulation, and the intricacies of high-fidelity MD simulations. Then, we explain the main steps in modeling a molecular system in LAMMPS and provide an illustrative example. In the example, we consider a nanoscale flake of molybdenum disulfide manipulated with the tip of an atomic force microscope over an atomic surface. We designed a simple PID controller to slide the flake with the microscope tip into a desired position. To run LAMMPS simulations with closed-loop control, we utilized the official Python wrapper for LAMMPS, upon which we implemented additional functionalities. We share the code of the simulations freely with the research community through a public repository.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
20205 - Automation and control systems
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the European Control Conference
ISBN
978-3-907144-10-7
ISSN
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e-ISSN
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Number of pages
6
Pages from-to
1065-1070
Publisher name
EUCA
Place of publication
Brussels
Event location
Stockholm
Event date
Jun 25, 2024
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
001290216501005