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Projects / Programmes source: ARIS

Computer simulations of fluid flow - matter interactions at multiple length scales

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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
P000  Natural sciences and mathematics   

Code Science Field
1.07  Natural Sciences  Other natural sciences 
Keywords
multiscale computer simulations, hybrid particle/continuum methods, molecular dynamics simulation, computational fluid dynamics, nanofluidics, fluid flows, soft matter, complex fluids
Evaluation (rules)
source: COBISS
Evaluation of bibliographic research performance indicators according to ARIS methodology
Citations Citations for bibliographic records in COBIB.SI that are linked to records in citation databases
source: WoS source: Scopus source: COBISS
Researchers (15)
no. Code Name and surname Research area Role Period No. of publications
1.  31147  PhD Staš Bevc  Computer intensive methods and applications  Researcher  2011 - 2014  21 
2.  25434  PhD Urban Bren  Chemistry  Researcher  2011 - 2014  383 
3.  28560  PhD Nejc Carl  Computer intensive methods and applications  Researcher  2011 - 2012  23 
4.  02287  PhD Milan Hodošček  Chemistry  Researcher  2011 - 2014  281 
5.  06734  PhD Dušanka Janežič  Computer intensive methods and applications  Researcher  2011 - 2013  505 
6.  32869  Matej Janežič  Natural sciences and mathematics  Junior researcher  2011 - 2013  32 
7.  13627  PhD Franci Merzel  Computer intensive methods and applications  Researcher  2011  221 
8.  08589  PhD Rudolf Podgornik  Physics  Researcher  2011 - 2014  735 
9.  36416  PhD Aleksandar Popadić  Computer intensive methods and applications  Junior researcher  2013 - 2014  20 
10.  30656  PhD Tine Porenta  Physics  Researcher  2013  28 
11.  19037  PhD Matej Praprotnik  Computer intensive methods and applications  Head  2011 - 2014  329 
12.  33209  MSc Kati Rozman  Natural sciences and mathematics  Junior researcher  2011 - 2014  17 
13.  19136  PhD Daniel Svenšek  Physics  Researcher  2011 - 2014  205 
14.  33303  Ivana Uršič    Technical associate  2011 - 2013  11 
15.  30286  PhD Blaž Vehar  Computer intensive methods and applications  Junior researcher  2011 - 2012  17 
Organisations (2)
no. Code Research organisation City Registration number No. of publications
1.  0104  National Institute of Chemistry  Ljubljana  5051592000  21,551 
2.  1554  University of Ljubljana, Faculty of Mathematics and Physics  Ljubljana  1627007  34,662 
Abstract
Many relevant properties of condensed matter require understanding how the physics at the nanoscale builds up or intertwines with structures and processes on the microscale and beyond. The so called multiscale modeling techniques have been rapidly evolving during the last decade to bridge this gap. The ``multiple-scale'' problem is common to many different disciplines, and a variety of multiscale models are being designed to tackle different scenarios either in solids or soft matter. The main objective of multiscale modeling of complex fluids is to study the effect of large and slow flow scales on the structure and dynamics of complex molecules (e.g. polymers, proteins), or complex interactions (e.g. liquid-solid interfaces, wetting fronts, structure formation, etc.). In this context, multiscale modeling is usually based on domain decomposition: a small part of the system [O(10nm)] is solved using fully fledged (classical mechanics) atomistic detail and it is coupled to a (much larger) outer domain, described by a coarse-grained (either particle or continuum) model. The central idea of these ``dual-scale'' methods is to solve large and slow processes using a computationally low demanding description, while retaining an atomistic detail only where necessary. In this project, we will couple the molecular domain, where we will employ molecular dynamics to describe the dynamics of a fluid (either a molecular liquid, e.g., water, or a complex fluid, e.g., a star polymers melt) with the continuum one, described using e.g. Navier-Stokes equation. We will study the influence (via the multiscale interactions) of the fluid flow on the molecular region and/or in turn the effect of the molecular region (through boundary conditions) on the fluid flow.
Significance for science
The transport of nanoparticles through fluids is essential for applications ranging from gene delivery, to industrial coatings and diagnosis and therapy in cancer. The study of nanoparticles, e.g., fullerenes, in aqueous environments is a prototypical problem for such transport processes. Simulations can provide insight into such systems when they can access, both, the atomistic length scales associated with size of the solute molecules and the micro/macro scales characteristic of the carrier flow field. Simulations using Molecular Dynamics (MD) can capture the atomistic details of the nanoparticle-liquid interface but due to their computational cost they cannot be extended, in the foreseeable future, to the macroscale regime of the full flow field. In turn continuum descriptions, using the Navier- Stokes (NS) equations may capture the macroscale behavior of the flow but they fail to represent accurately the flow field at the nanoparticle surface. In our hybrid aproach we have combined the best features of both the above approaches, i.e, the ability to capture the macroscopic properties of the flow as well as the accurate boundary conditions around nanoparticles. We envisage that multiscale simulations along the lines of our approach will provide us with valuable insights contributing to further progress at the interface of fields such as fluid mechanics, medicine and nanotechnology.
Significance for the country
Within the scope of the project we have developed and carried out computer hybrid particle-continuum simulations to study multiscale interactions between soft matter and fluid flows. Due to the large scope in the different numerical approaches to be applied for the study of these multiscale problems the collaboration between several groups from different scientific fields is required. Here we collaborate with leading international groups such as: Theory group, Max Planck Institute for Polymer Research, Mainz, Germany; Chair of Computational Science, ETH Zurich, Zurich, Switzerland; Departamento Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, Madrid, Spain; Department of Mechanical Engineering, Technical University of Denmark, Lyngby, Denmark. Through this collaborations we preserve the contact of Slovenian science with the cutting edge research in computational science. We also collaborate with several groups in Slovenia, e.g., IJS, MF, FMF, BF, FF, FRI (UL), PU as well as with pharmaceutical industry, i.e., Lek, a new Sandoz company, and Krka. The developed methods we also employ for the pedagogical purposes and popularization of the scientific field. The project group members have been also mentors/comentors for several doctoral dissertations in physics, computer science, pharmaceutical science, and chemistry. The results of our research are published in top international scientific journals and presented at several international and domestic scientific conferences. In this way, we contribute to the promotion of Slovenia and the reputation of Slovenian science.
Most important scientific results Annual report 2011, 2012, 2013, final report, complete report on dLib.si
Most important socioeconomically and culturally relevant results Annual report 2011, 2012, 2013, final report, complete report on dLib.si
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