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Multiscale modelling of stimuli-responsive nanoreactors

Total Cost €


EC-Contrib. €






 NANOREACTOR project word cloud

Explore the words cloud of the NANOREACTOR project. It provides you a very rough idea of what is the project "NANOREACTOR" about.

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Project "NANOREACTOR" data sheet

The following table provides information about the project.


Organization address
postcode: 79098

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Germany [DE]
 Project website
 Total cost 1˙987˙500 €
 EC max contribution 1˙987˙500 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2015
 Duration (year-month-day) from 2015-08-01   to  2020-07-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

The catalysis by metal nanoparticles is one of the fastest growing areas in nanoscience due to our society's exploding need for fuels, drugs, and environmental remediation. However, the optimal control of catalytic activity and selectivity remains one of the grand challenges in the 21st century.

Here, I propose to theoretically derive design rules for the optimization of nanoparticle catalysis by means of thermosensitive yolk-shell carrier systems. In the latter, the nanoparticle is stabilized in solution by an encapsulating, thermosensitive hydrogel shell. The physicochemical properties of this polymeric 'nanogate' react to stimuli in the environment and thus permit the reactant transport and the diffusion-controlled part of the catalytic reaction to be switched and tuned, e.g., by the temperature or the pH. The novel hybrid character of these emerging 'nanoreactors' opens up unprecedented ways for the control of nanocatalysis due to new designable degrees of freedom.

The complex mechanisms behind stimuli-responsive nanocatalysis call for a concerted, interdisciplinary modelling approach that has converged in my group in the recent years. In particular, it can only be achieved by combining my expertise in multiscale computer simulations of solvated polymers with the statistical and continuum mechanics of soft matter structures and dynamics. The key challenge is to integrate the molecular solvation effects and our growing knowledge of hydrogel mechanics and thermodynamics into advanced reaction-diffusion equations for a quantitative rate prediction. In addition, I envision exciting novel phenomena such as a chemo-mechanical 'self-regulated catalysis' or an amplifying 'resonant catalysis', if hydrogel response and fluctuations couple to the chemical output signal.

The expected results and design principles will help our collaborators to synthesize tailor-made, superior nanocatalysts and will advance our understanding of their structure-reactivity relationship.


year authors and title journal last update
List of publications.
2018 Bendix Petersen, Rafael Roa, Joachim Dzubiella, Matej Kanduč
Ionic structure around polarizable metal nanoparticles in aqueous electrolytes
published pages: 4053-4063, ISSN: 1744-683X, DOI: 10.1039/c8sm00399h
Soft Matter 14/20 2020-03-31
2019 Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes
published pages: 11224-11234, ISSN: 1936-0851, DOI: 10.1021/acsnano.9b04279
ACS Nano 13/10 2020-03-31
2019 Sebastian Milster, Richard Chudoba, Matej Kanduč, Joachim Dzubiella
Cross-linker effect on solute adsorption in swollen thermoresponsive polymer networks
published pages: 6588-6599, ISSN: 1463-9076, DOI: 10.1039/C8CP07601D
Physical Chemistry Chemical Physics 21/12 2020-03-31
2020 Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes
published pages: , ISSN: 2058-9689, DOI: 10.1039/c9me00106a
Molecular Systems Design & Engineering 2020-03-31
2018 Rohit Nikam, Xiao Xu, Matthias Ballauff, Matej Kanduč, Joachim Dzubiella
Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulphate
published pages: 4300-4310, ISSN: 1744-683X, DOI: 10.1039/c8sm00714d
Soft Matter 14/21 2020-03-31
2019 Shilin Mei, Zdravko Kochovski, Rafael Roa, Sasa Gu, Xiaohui Xu, Hongtao Yu, Joachim Dzubiella, Matthias Ballauff, Yan Lu
Enhanced Catalytic Activity of Gold@Polydopamine Nanoreactors with Multi-compartment Structure Under NIR Irradiation
published pages: , ISSN: 2150-5551, DOI: 10.1007/s40820-019-0314-9
Nano-Micro Letters 11/1 2020-03-31
2018 Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Transfer Free Energies and Partitioning of Small Molecules in Collapsed PNIPAM Polymers
published pages: 720-728, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.8b10134
The Journal of Physical Chemistry B 123/3 2020-03-31
2017 Irene Adroher-Benítez, Arturo Moncho-Jordá, Joachim Dzubiella
Sorption and Spatial Distribution of Protein Globules in Charged Hydrogel Particles
published pages: 4567-4577, ISSN: 0743-7463, DOI: 10.1021/acs.langmuir.7b00356
Langmuir 33/18 2020-03-31
2019 Arturo Moncho-Jordá, Alicia Germán-Bellod, Stefano Angioletti-Uberti, Irene Adroher-Benítez, Joachim Dzubiella
Nonequilibrium Uptake Kinetics of Molecular Cargo into Hollow Hydrogels Tuned by Electrosteric Interactions
published pages: , ISSN: 1936-0851, DOI: 10.1021/acsnano.8b07609
ACS Nano 2020-03-31
2019 Shenggao Zhou, R. Gregor Weiß, Li-Tien Cheng, Joachim Dzubiella, J. Andrew McCammon, Bo Li
Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics
published pages: 14989-14994, ISSN: 0027-8424, DOI: 10.1073/pnas.1902719116
Proceedings of the National Academy of Sciences 116/30 2020-03-31
2019 Nicolas Dubouis, Chanbum Park, Michaël Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg
Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H 2 O Phase Diagram
published pages: 640-643, ISSN: 2374-7943, DOI: 10.1021/acscentsci.8b00955
ACS Central Science 5/4 2020-03-31
2019 Won Kyu Kim, Matej Kanduč, Rafael Roa, Joachim Dzubiella
Tuning the Permeability of Dense Membranes by Shaping Nanoscale Potentials
published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.122.108001
Physical Review Letters 122/10 2020-03-31
2018 Matej Kanduč, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Selective Molecular Transport in Thermoresponsive Polymer Membranes: Role of Nanoscale Hydration and Fluctuations
published pages: 4853-4864, ISSN: 0024-9297, DOI: 10.1021/acs.macromol.8b00735
Macromolecules 51/13 2020-03-31
2016 Cemil Yigit, Matej Kanduč, Matthias Ballauff, Joachim Dzubiella
Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes
published pages: 417-427, ISSN: 0743-7463, DOI: 10.1021/acs.langmuir.6b03797
Langmuir 33/1 2020-03-31
2018 Clarisse Gravina Ricci, Bo Li, Li-Tien Cheng, Joachim Dzubiella, J. Andrew McCammon
Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly
published pages: , ISSN: 2296-889X, DOI: 10.3389/fmolb.2018.00013
Frontiers in Molecular Biosciences 5 2020-03-31
2017 Matej Kanduč, Richard Chudoba, Karol Palczynski, Won Kyu Kim, Rafael Roa, Joachim Dzubiella
Selective solute adsorption and partitioning around single PNIPAM chains
published pages: 5906-5916, ISSN: 1463-9076, DOI: 10.1039/C6CP08366H
Phys. Chem. Chem. Phys. 19/8 2019-05-30
2016 He Jia, Rafael Roa, Stefano Angioletti-Uberti, Katja Henzler, Andreas Ott, Xianzhong Lin, Jannik Möser, Zdravko Kochovski, Alexander Schnegg, Joachim Dzubiella, Matthias Ballauff, Yan Lu
Thermosensitive Cu 2 O–PNIPAM core–shell nanoreactors with tunable photocatalytic activity
published pages: 9677-9684, ISSN: 2050-7488, DOI: 10.1039/C6TA03528K
J. Mater. Chem. A 4/24 2019-05-30
2018 Rafael Roa, Stefano Angioletti-Uberti, Yan Lu, Joachim Dzubiella, Francesco Piazza, Matthias Ballauff
Catalysis by Metallic Nanoparticles in Solution: Thermosensitive Microgels as Nanoreactors
published pages: , ISSN: 0942-9352, DOI: 10.1515/zpch-2017-1078
Zeitschrift für Physikalische Chemie 0/0 2019-05-30
2018 Rafael Roa, Toni Siegl, Won Kyu Kim, Joachim Dzubiella
Product interactions and feedback in diffusion-controlled reactions
published pages: 64705, ISSN: 0021-9606, DOI: 10.1063/1.5016608
The Journal of Chemical Physics 148/6 2019-05-30
2017 Jan Heyda, Halil I. Okur, Jana Hladílková, Kelvin B. Rembert, William Hunn, Tinglu Yang, Joachim Dzubiella, Pavel Jungwirth, Paul S. Cremer
Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules
published pages: 863-870, ISSN: 0002-7863, DOI: 10.1021/jacs.6b11082
Journal of the American Chemical Society 139/2 2019-05-30
2016 Xiao Xu, Matej Kanduč, Jianzhong Wu, Joachim Dzubiella
Potential of mean force and transient states in polyelectrolyte pair complexation
published pages: 34901, ISSN: 0021-9606, DOI: 10.1063/1.4958675
The Journal of Chemical Physics 145/3 2019-05-30
2015 Bernhard Schulz, Richard Chudoba, Jan Heyda, Joachim Dzubiella
Tuning the critical solution temperature of polymers by copolymerization
published pages: 243119, ISSN: 0021-9606, DOI: 10.1063/1.4934017
The Journal of Chemical Physics 143/24 2019-05-30
2016 Marta Galanti, Duccio Fanelli, Stefano Angioletti-Uberti, Matthias Ballauff, Joachim Dzubiella, Francesco Piazza
Reaction rate of a composite core–shell nanoreactor with multiple nanocatalysts
published pages: 20758-20767, ISSN: 1463-9076, DOI: 10.1039/C6CP01179A
Phys. Chem. Chem. Phys. 18/30 2019-05-30
2017 Rafael Roa, Won Kyu Kim, Matej Kanduč, Joachim Dzubiella, Stefano Angioletti-Uberti
Catalyzed Bimolecular Reactions in Responsive Nanoreactors
published pages: 5604-5611, ISSN: 2155-5435, DOI: 10.1021/acscatal.7b01701
ACS Catalysis 7/9 2019-05-30
2017 Won Kyu Kim, Arturo Moncho-Jordá, Rafael Roa, Matej Kanduč, Joachim Dzubiella
Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions
published pages: 6227-6237, ISSN: 0024-9297, DOI: 10.1021/acs.macromol.7b01206
Macromolecules 50/16 2019-05-30
2016 Jakob J. Kolb, Stefano Angioletti-Uberti, Joachim Dzubiella
Communication: Resonance reaction in diffusion-influenced bimolecular reactions
published pages: 81102, ISSN: 0021-9606, DOI: 10.1063/1.4942998
The Journal of Chemical Physics 144/8 2019-05-30
2016 Arturo Moncho-Jordá, Joachim Dzubiella
Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach
published pages: 5372-5385, ISSN: 1463-9076, DOI: 10.1039/C5CP07794J
Phys. Chem. Chem. Phys. 18/7 2019-05-30
2015 Stefano Angioletti-Uberti, Yan Lu, Matthias Ballauff, Joachim Dzubiella
Theory of Solvation-Controlled Reactions in Stimuli-Responsive Nanoreactors
published pages: 15723-15730, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.5b03830
The Journal of Physical Chemistry C 119/27 2019-05-30

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