Computational Materials: Difference between revisions
From Intelligent Materials and Systems Lab
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== Our vision, goal and what we do == | == Our vision, goal and what we do == | ||
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The simulation activities conducted in the lab involve all levels from atomistic to macroscopic (DFT -> Molecular Dynamics -> Monter Carlo -> Finite Elements), including combinations of these methods i.e. multi scale simulations. The core capacity involves both, computational studies of materials and development of new methodology. | The simulation activities conducted in the lab involve all levels from atomistic to macroscopic (DFT -> Molecular Dynamics -> Monter Carlo -> Finite Elements), including combinations of these methods i.e. multi scale simulations. The core capacity involves both, computational studies of materials and development of new methodology. | ||
Some examples of applications: | Some examples of applications: | ||
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* Multiphysics combinations of these phenomena! | * Multiphysics combinations of these phenomena! | ||
=== Image gallery === | === Image gallery === | ||
<gallery mode="packed-hover"> | <gallery mode="packed-hover"> | ||
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file:multiscale.png | file:multiscale.png | ||
</gallery> | </gallery> | ||
=== Tools we use === | === Tools we use === | ||
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* OpenFOAM CFD [https://www.openfoam.com/] | * OpenFOAM CFD [https://www.openfoam.com/] | ||
* FEMOCS (https://github.com/veskem/femocs) | * FEMOCS (https://github.com/veskem/femocs) | ||
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* [[Järgmise generatsiooni bioreaktorid]] | * [[Järgmise generatsiooni bioreaktorid]] | ||
* [[Ehitiste konstruktsioonielementide multiskaala mudelite arendamine]] | * [[Ehitiste konstruktsioonielementide multiskaala mudelite arendamine]] | ||
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* Walter Wuench (CERN) | * Walter Wuench (CERN) | ||
* Daniel Brandell (Uppsala University) | * Daniel Brandell (Uppsala University) | ||
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#Zadin, V., Pohjonen, A., Aabloo, A., Nordlund, K. and Djurabekova, F., 2014. Electrostatic-elastoplastic simulations of copper surface under high electric fields. Physical Review Special Topics-Accelerators and Beams, 17(10), p.103501. | #Zadin, V., Pohjonen, A., Aabloo, A., Nordlund, K. and Djurabekova, F., 2014. Electrostatic-elastoplastic simulations of copper surface under high electric fields. Physical Review Special Topics-Accelerators and Beams, 17(10), p.103501. | ||
#Zadin, V., Brandell, D., Kasemägi, H., Lellep, J. and Aabloo, A., 2013. Designing the 3D-microbattery geometry using the level-set method. Journal of Power Sources, 244, pp.417-428. | #Zadin, V., Brandell, D., Kasemägi, H., Lellep, J. and Aabloo, A., 2013. Designing the 3D-microbattery geometry using the level-set method. Journal of Power Sources, 244, pp.417-428. | ||
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* Kristian Kuppart | * Kristian Kuppart | ||
* Robert Aare | * Robert Aare | ||
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* [[Kristjan Eimre - title]] | * [[Kristjan Eimre - title]] | ||
* [[Kristian Kuppart - title]] | * [[Kristian Kuppart - title]] | ||
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= IMS Materials = | |||
=IMS Materials= | |||
== Our vision, goal and what we do == | == Our vision, goal and what we do == | ||
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* chemistry lab equipped for organic synthesis | * chemistry lab equipped for organic synthesis | ||
* glove box | * glove box | ||
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=== Ongoing Activities === | === Ongoing Activities === | ||
Igaüks, kellel on projekt, võiks hoolitseda selle eest, et see siin kajastuks | Igaüks, kellel on projekt, võiks hoolitseda selle eest, et see siin kajastuks | ||
==== Basic Research ==== | ==== Basic Research ==== | ||
* [[IUT 2024 - Stimuli-Responsive Smart Polymer Composite Materials and their Applications in Lab-on chip Devices and in Robotics]] | * [[IUT 2024 - Stimuli-Responsive Smart Polymer Composite Materials and their Applications in Lab-on chip Devices and in Robotics]] | ||
==== Applied & Contract Research ==== | ==== Applied & Contract Research ==== | ||
* [[LLTTI17205 - Non-combustible mouldable silicone foams for public transportation seat upholstery ]] | * [[LLTTI17205 - Non-combustible mouldable silicone foams for public transportation seat upholstery ]] | ||
* [[LLTTI17114 - "Development of reinforced porous concrete" ]] | * [[LLTTI17114 - "Development of reinforced porous concrete" ]] | ||
=== Past projects === | === Past projects === | ||
* [[MOBTP 10 - Developmnt of biocompatible ionic electromechanically active polymer actuator (01.01.2017 - 31.12.2017)]] | * [[MOBTP 10 - Developmnt of biocompatible ionic electromechanically active polymer actuator (01.01.2017 - 31.12.2017)]] | ||
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* [[LLTTI16014 - "Scannersock]] (15.01.2016−30.04.2016) | * [[LLTTI16014 - "Scannersock]] (15.01.2016−30.04.2016) | ||
* [[LLTTI16093 - "Analysis of corroding ship tubing"]](4.04.2016−31.05.2016) | * [[LLTTI16093 - "Analysis of corroding ship tubing"]](4.04.2016−31.05.2016) | ||
=== Student projects === | === Student projects === | ||
* [[Ioonsed vedelikud elektroatiivsete polümeeride jaoks]] | * [[Ioonsed vedelikud elektroatiivsete polümeeride jaoks]] | ||
* [[Bioühilduvad elektroaktiivsed polümeerid]] | * [[Bioühilduvad elektroaktiivsed polümeerid]] | ||
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Friends and collaborators | Friends and collaborators | ||
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=== Bachelor's theses === | === Bachelor's theses === | ||
* .... | * .... | ||
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Revision as of 10:24, 30 July 2019
Our vision, goal and what we do
Computer simulations are one of the most fascinating tools made available due to the development of modern computational technology. Simulations in physics, chemistry, materials science, engineering etc. allow us to obtain detailed information of the phenomena of interest and provide often complete 3D and time dependent information of quantities like electromagnetic fields, temperature, forces and mechanical stresses, deformations. Such information leads to deep insights and understanding of nature around us, opening ways to understand complex physical and chemical processes and to the development of novel technologies and applications.
The simulation activities conducted in the lab involve all levels from atomistic to macroscopic (DFT -> Molecular Dynamics -> Monter Carlo -> Finite Elements), including combinations of these methods i.e. multi scale simulations. The core capacity involves both, computational studies of materials and development of new methodology.
Some examples of applications:
* Mechanics * CFD (turbulent & laminar) * Heat transport * Electric and magnetic fields * Chemical reactions * Acoustics * Multiphysics combinations of these phenomena!
Image gallery
Some simulation results
"Shear strain field around nanovoid in MD and FEM"
"Animation of stress and deformation in Cu during tensile testing"
Tools we use
- Comsol Multiphysics [1]
- LAMMPS [2]
- DEAL.II open source finite element library [3]
- OpenFOAM CFD [4]
- FEMOCS (https://github.com/veskem/femocs)
Research Projects
Ongoing Activities
Glory and Success
- PUT 57 - Multiscale simulations of dislocation generation in rf electric fields in the linear accelerator design (01.01.2013 - 31.12.2016)
- ETF 9216 - Development and optimization of 3D-microbatteries (01.01.2012-31.21.2015)
Student projects
- Materjalidefektide simuleerimine kõrgetes elektriväljades
- Järgmise generatsiooni bioreaktorid
- Ehitiste konstruktsioonielementide multiskaala mudelite arendamine
Members
Vahur Zadinsenior researcher (finite element modelling, molecular dynamics, high electric fields, CERN))
Tarmo Tammseniour researcher
Heiki Kasemägisenior researcher (ion-conducting polymer, computer simulations) & Computer engineering study programme manager
Kristian KuppartPhD student (MD in high electric fields)
Faiza SummerPhD student (Flow-capacitor)
Robert Aarestudent (FEM simulations, TTM)
Ats Aasmaastudent (modelling of microbatteries)
Mihkel Veskein Helsinki University
Friends and collaborators
- Flyura Djurabekova (Helsinki University)
- Ville Jansson (Helsinki University)
- Walter Wuench (CERN)
- Daniel Brandell (Uppsala University)
Publications
(All references in Harvard style from Google Scholar)
- Baibuz, E., Vigonski, S., Lahtinen, J., Zhao, J., Jansson, V., Zadin, V. and Djurabekova, F., 2018. Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps. Data in Brief, 17, pp.739-743
- Zadin, V., Veske, M., Vigonski, S., Jansson, V., Muszynski, J., Parviainen, S., Aabloo, A. and Djurabekova, F., 2018. Simulations of surface stress effects in nanoscale single crystals. Modelling and Simulation in Materials Science and Engineering.
- Metspalu, T., Jansson, V., Zadin, V., Avchaciov, K., Nordlund, K., Aabloo, A. and Djurabekova, F., 2018. Cu self-sputtering MD simulations for 0.1–5 keV ions at elevated temperatures. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 415, pp.31-40.
- Vigonski, S., Jansson, V., Vlassov, S., Polyakov, B., Baibuz, E., Oras, S., Aabloo, A., Djurabekova, F. and Zadin, V., 2017. Au nanowire junction breakup through surface atom diffusion. Nanotechnology, 29(1), p.015704.
- Kyritsakis, A., Veske, M., Eimre, K., Zadin, V. and Djurabekova, F., 2017. Thermal runaway and evaporation of metal nano-tips during intense electron emission. arXiv preprint arXiv:1710.00050.
- Priimägi, P., Kasemägi, H., Aabloo, A., Brandell, D. and Zadin, V., 2017. Thermal Simulations of Polymer Electrolyte 3D Li-Microbatteries. Electrochimica Acta, 244, pp.129-138.
- Baibuz, E., Vigonski, S., Lahtinen, J., Zhao, J., Jansson, V., Zadin, V. and Djurabekova, F., 2017. Migration barriers for surface diffusion on a rigid lattice: challenges and solutions. arXiv preprint arXiv:1707.05765.
- Veske, M., Kyritsakis, A., Eimre, K., Zadin, V., Aabloo, A. and Djurabekova, F., 2017. Dynamic coupling of a finite element solver to large-scale atomistic simulations. arXiv preprint arXiv:1706.09661.
- Yanagisawa, H., Zadin, V., Kunze, K., Hafner, C., Aabloo, A., Kim, D.E., Kling, M.F., Djurabekova, F., Osterwalder, J. and Wuensch, W., 2016. Laser-induced asymmetric faceting and growth of a nano-protrusion on a tungsten tip. APL Photonics, 1(9), p.091305.
- Mets, M., Antsov, M., Zadin, V., Dorogin, L.M., Aabloo, A., Polyakov, B., Lõhmus, R. and Vlassov, S., 2016. Structural factor in bending testing of fivefold twinned nanowires revealed by finite element analysis. Physica Scripta, 91(11), p.115701.
- CLIC, T., Boland, M.J., Felzmann, U., Giansiracusa, P.J., Lucas, T.G., Rassool, R.P., Balazs, C., Charles, T.K., Afanaciev, K., Emeliantchik, I. and Ignatenko, A., 2016. Updated baseline for a staged Compact Linear Collider. arXiv preprint arXiv:1608.07537.
- Priimägi, P., Brandell, D., Srivastav, S., Aabloo, A., Kasemägi, H. and Zadin, V., 2016. Optimizing the design of 3D-pillar microbatteries using finite element modelling. Electrochimica Acta, 209, pp.138-148.
- Veske, M., Kyritsakis, A., Djurabekova, F., Aare, R., Eimre, K. and Zadin, V., 2016, July. Atomistic modeling of metal surfaces under high electric fields: Direct coupling of electric fields to the atomistic simulations. In Vacuum Nanoelectronics Conference (IVNC), 2016 29th International (pp. 1-2). IEEE.
- Veske, M., Parviainen, S., Zadin, V., Aabloo, A. and Djurabekova, F., 2016. Electrodynamics—molecular dynamics simulations of the stability of Cu nanotips under high electric field. Journal of Physics D: Applied Physics, 49(21), p.215301.
- Vigonski, S., Veske, M., Aabloo, A., Djurabekova, F. and Zadin, V., 2015. Verification of a multiscale surface stress model near voids in copper under the load induced by external high electric field. Applied Mathematics and Computation, 267, pp.476-486.
- Zadin, V., Kasemägi, H., Valdna, V., Vigonski, S., Veske, M. and Aabloo, A., 2015. Application of multiphysics and multiscale simulations to optimize industrial wood drying kilns. Applied Mathematics and Computation, 267, pp.465-475.
- Eimre, K., Parviainen, S., Aabloo, A., Djurabekova, F. and Zadin, V., 2015. Application of the general thermal field model to simulate the behaviour of nanoscale Cu field emitters. Journal of Applied Physics, 118(3), p.033303.
- Vigonski, S., Djurabekova, F., Veske, M., Aabloo, A. and Zadin, V., 2015. Molecular dynamics simulations of near-surface Fe precipitates in Cu under high electric fields. Modelling and Simulation in Materials Science and Engineering, 23(2), p.025009.
- Zadin, V., Krasheninnikov, A.V., Djurabekova, F. and Nordlund, K., 2015. Simulations of electromechanical shape transformations of Au nanoparticles. physica status solidi (b), 252(1), pp.144-148.
- Zadin, V., Pohjonen, A., Aabloo, A., Nordlund, K. and Djurabekova, F., 2014. Electrostatic-elastoplastic simulations of copper surface under high electric fields. Physical Review Special Topics-Accelerators and Beams, 17(10), p.103501.
- Zadin, V., Brandell, D., Kasemägi, H., Lellep, J. and Aabloo, A., 2013. Designing the 3D-microbattery geometry using the level-set method. Journal of Power Sources, 244, pp.417-428.
Defended theses
Masters Theses
- Kristjan Eimre
- Kristian Kuppart
- Robert Aare
Bachelor's theses
IMS Materials
Our vision, goal and what we do
Siia tuleb sissejuhatav tekst ja sellele järgneb alajaotus teemade kaupa
- Electroactive polymers (Tarmo, Urmas)
- Ionic liquids (Kaija)
- Microfabrication (Anna-Liisa)
- Energy harvest and flow capacitors (Janno)
- Indrek?
Tools we use
All steps from materials development to device design and fabrication are covered:
- potentiostats/galvanostats/frequenzy analyzers
- SEM equipped with EDX
- FT-IR spectrometer
- KF titrator
- chemistry lab equipped for organic synthesis
- glove box
Research Projects
Ongoing Activities
Igaüks, kellel on projekt, võiks hoolitseda selle eest, et see siin kajastuks
Basic Research
Applied & Contract Research
- LLTTI17205 - Non-combustible mouldable silicone foams for public transportation seat upholstery
- LLTTI17114 - "Development of reinforced porous concrete"
Past projects
- MOBTP 10 - Developmnt of biocompatible ionic electromechanically active polymer actuator (01.01.2017 - 31.12.2017)
- ETF9236 - "Development and characterization of conducting polymer based composite materials for electromechanical applications" (1.01.2012−31.12.2015)
- ETF7533 - "Design of conducting polymers of specific properties for promising applications" (1.01.2008−31.12.2011)
- ETF5830 - "Modeling of the specific properties of concuting polymers of technological interest" (1.01.2004−31.12.2007)"
- SLOTI12166T - Soft materials for miniaturizable wearable sensory and feedback application in sports and rehabilitation (01.09.2012 - 30.06.2015)
- ILOTI12052 - "Toodetavate kinga- ja saapapaelte kvaliteedi parendamisele suunatud järeltöötlemistehnoloogiate väljatöötamine" (1.03.2012−30.10.2014)
- LLTTI16014 - "Scannersock (15.01.2016−30.04.2016)
- LLTTI16093 - "Analysis of corroding ship tubing"(4.04.2016−31.05.2016)
Student projects
Members
IMS Materials Tartu group
- Tarmo Tamm
- Urmas Johanson
- Kaija Põhako-Esko
- Anna-Liisa Peikolainen
- Janno Torop
- Indrek Must
PhD students (igaüks hoolitseb, et tema omad kirjas oleks)
- Fred Elhi
- Pille Rinne
- Karl Karu
- Kadi-Anne Küppar
- Kaur Leemets
- Alo Kivilo
- Hans Priks
Friends and collaborators
Publications
Defended theses
PhD Theses
- .....
Master's Theses
- Kadi-Anne Küppar "Preparation and characterization of biopolymer membranes for electroactive polymers" 2017
- ....
Bachelor's theses
- ....