Feedback Control in Molecular Dynamics Simulations using LAMMPS

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Feedback Control in Molecular Dynamics Simulations using LAMMPS

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Feedback Control in Molecular Dynamics Simulations using LAMMPS

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

20205 - Automation and control systems

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of the European Control Conference

ISBN

978-3-907144-10-7

ISSN

—

e-ISSN

—

Počet stran výsledku

6

Strana od-do

1065-1070

Název nakladatele

EUCA

Místo vydání

Brussels

Místo konání akce

Stockholm

Datum konání akce

25. 6. 2024

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

001290216501005