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Projects / Programmes source: ARIS

Multiscale simulations of fluid flows in nanomaterials

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Research activity

Code Science Field Subfield
1.07.00  Natural sciences and mathematics  Computer intensive methods and applications   

Code Science Field
1.01  Natural Sciences  Mathematics 
Keywords
multiscale simulations, open molecular systems, fluid flows, nanomaterials
Evaluation (rules)
source: COBISS
Evaluation of bibliographic research performance indicators according to ARIS methodology
Points
3,456.42
A''
552.33
A'
1,843.19
A1/2
2,600.28
CI10
4,593
CImax
237
h10
33
A1
12.53
A3
2.21
Data for the last 5 years (citations for the last 10 years) on April 24, 2024; A3 for period 2018-2022
Data for ARIS tenders ( 04.04.2019 – Programme tender, archive )
Citations Citations for bibliographic records in COBIB.SI that are linked to records in citation databases
source: WoS source: Scopus source: COBISS
Database Linked records Citations Pure citations Average pure citations
WoS  284  7,013  5,784  20.37 
Scopus  284  7,328  6,025  21.21 
Researchers (14)
no. Code Name and surname Research area Role Period No. of publications
1.  54539  PhD Amaury Coste  Computer intensive methods and applications  Researcher  2021 - 2024  4 
2.  33197  PhD Simon Čopar  Physics  Researcher  2021 - 2024  160 
3.  54675  Aljaž Draškovič-Bračun  Physics  Junior researcher  2021 - 2024  6 
4.  13627  PhD Franci Merzel  Computer intensive methods and applications  Researcher  2022 - 2024  209 
5.  54623  Nikolaos Ntarakas    Technical associate  2021 - 2024  0 
6.  52000  Petra Papež  Computer intensive methods and applications  Junior researcher  2021 - 2022  10 
7.  54019  PhD Tilen Potisk  Computer intensive methods and applications  Researcher  2021 - 2024  42 
8.  19037  PhD Matej Praprotnik  Computer intensive methods and applications  Head  2021 - 2024  323 
9.  35381  PhD Jurij Sablić  Computer intensive methods and applications  Researcher  2021 - 2024  29 
10.  54913  Neli Sedej  Computer intensive methods and applications  Researcher  2022 - 2024  4 
11.  17046  PhD Gregor Skačej  Physics  Researcher  2021 - 2024  108 
12.  53609  Ema Slejko  Computer intensive methods and applications  Junior researcher  2021 - 2024  7 
13.  55057  PhD Jaka Sočan  Computer intensive methods and applications  Researcher  2021 - 2024  8 
14.  19136  PhD Daniel Svenšek  Physics  Researcher  2021 - 2024  203 
Organisations (2)
no. Code Research organisation City Registration number No. of publications
1.  0104  National Institute of Chemistry  Ljubljana  5051592000  20,996 
2.  1554  University of Ljubljana, Faculty of Mathematics and Physics  Ljubljana  1627007  34,106 
Abstract
The project will be concerned with the development of multiscale modeling techniques for simulations of fluid flows in nanomaterials. Computer simulations can provide insight into such systems when they can access, both, the atomistic length scales associated with size of the nanoparticles and the micro/macro scales characteristic of the fluid flow field. Simulations using molecular dynamics can capture the atomistic details of the nanoparticle- liquid interface but due to their computational cost they cannot be extended currently to the macroscale regime of the full flow field. In turn, continuum descriptions, using the Navier- Stokes equations may capture the macro-scale behavior of the fluid flow but they fail to represent accurately the flow field at the nanoparticle surface. The multiscale approaches, on the other hand, combine the powerful features of the both descriptions, i.e., the ability to describe the macro-scale behavior of the flow as well as accurate boundary conditions around nanoparticles. Another issue to consider when studying these systems is that typical experimental setups for molecular systems are coupled to the external environment, that is, the system is open and exchanges mass, momentum, and energy with its surroundings. Instead, standard molecular simulations are mostly performed using periodic boundary conditions with a constant number of molecules. Therefore, it is essential to develop open simulation methodologies, which, contrary to standard techniques, open up the boundaries of a molecular system and allow for exchange of energy and matter with the environment, in and out of equilibrium. The aim of the project is to combine diverse simulation techniques that separately model effectively either atomistic, mesoscale, or continuum scales of nanomaterials in a unifed multiscale framework. We will conduct multiscale simulations of the water flow through carbon-nanotubes membranes and the flow of several organic solvents, such as liquid butane, hexane, decane, and benzene, past thiolated golden nanoparticles. To this end, we will develop and employ an open molecular dynamics technique, which will enable us to perform equilibrium molecular dynamics simulations in the grand-canonical ensemble, exchanging particles with the surrounding, as well as nonequilibrium fluid flow simulations. The flow will be introduced via an external boundary condition while the equations of motion for the bulk will remain unaltered. Using this methodology we will also study the rotational and tumbling dynamics of the melt of star polymers under shear flow. Furthermore, in this project, we will study the conformational changes of proteins exposed to the shear flow. Our open multiscale approaches will bridge the hydrodynamics from the atomic to mesoscopic scale and enable the study of physical phenomena that are beyond the scope of either atomistic or mesoscopic simulations.
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