Forschungsbericht 2025
Thermische Verfahrenstechnik V-8
Leitung: Smirnova, Irina
Oberingenieur: Zetzl, Carsten
Institut auf TORE
Institutswebsite
Publikationen
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Deciphering alcohol dehydrogenase catalysis in glycerol-based deep eutectic solvents through experimental and computational insights - Journal Article
Zhang, Ningning; Bittner, Jan Philipp; Pfleger, Aaron David; Domínguez de María, Pablo; Jakobtorweihen, Sven; Smirnova, Irina; Kara, Selin
Reaction Chemistry and Engineering (in Press): (2025)
Publisher DOI
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NMR relaxometry probes solvent-polarity-dependent molecular interactions in stimuli-responsive lyogels - Journal Article
Adrian, Muhammad; Eckert, Kathrin; Serial, Maria Raquel; Tsanda, Artyom; Rennpferdt, Lukas; Benders, Stefan; Trieu, Hoc Khiem; Knopp, Tobias; Smirnova, Irina; Penn, Alexander
Physical Chemistry Chemical Physics (2025)
Open Access | Publisher DOI
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Tailoring polysaccharide-based aerogels for potential food applications: Structural and hydration characterization by NMR relaxometry and diffusometry - Journal Article
Namlı, Serap; Güven, Özge; Gradišek, Anton; Gurikov, Pavel; Sebastião, Pedro J.; Apih, Tomaž; Smirnova, Irina; Öztop, Mecit Halil
International Journal of Biological Macromolecules 332 (2): 148697 (2025)
Publisher DOI
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Accurately predicting solubility curves via a thermodynamic cycle, machine learning, and solvent ensembles - Journal Article
Al Ibrahim, Emad; Morgan, Nathan; Müller, Simon; Motati, Saikiran; Green, William
Journal of the American Chemical Society 147 (49): 45057-45069 (2025)
Publisher DOI
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Supercritical CO2 extraction of bioactives from P. halepensis petals: Process modeling, mass transfer, and bioactivity characterization - Journal Article
Chammam, Amel; Smirnova, Irina; Fillaudeau, Luc; Romdhane, Mehrez; Zetzl, Carsten; Bouajila, Jalloul
Journal of Supercritical Fluids 225: 106701 (2025)
Open Access | Publisher DOI
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Rational design of hydrophilic deep eutectic solvents to outperform oxidoreductase activity in aqueous media - Journal Article
Zhang, Ningning; Schwarz, Estelle; Bittner, Jan Philipp; Jakobtorweihen, Sven; Smirnova, Irina; Domínguez de María, Pablo; Kara, Selin
Chemcatchem 17 (19): e00986 (2025)
Open Access | Publisher DOI
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Enhancing swelling kinetics of pNIPAM lyogels: the role of crosslinking, copolymerization, and solvent - Journal Article
Eckert, Kathrin; Bonsen, Christin Jelisa; Hajnal, Anja; Gmeiner, Johannes; Hasse, Jonah; Adrian, Muhammad; Karsten, Julian; Kißling, Patrick; Penn, Alexander; Fiedler, Bodo; Luinstra, Gerrit A.; Smirnova, Irina
Fluid Phase Equilibria 597: 114462 (2025)
Open Access | Publisher DOI
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Effect of lignin and other biopolymers on hyperlipidemia and gut microbiota - Journal Article
Abu-Omar, Amira; Hasan, Eliza; Gil-Chávez, Gilda; Athamneh, Tamara; Abazid, Husam; Gurikov, Pavel; Al-Najjar, Mohammad A. A.
Jordan Journal of Pharmaceutical Sciences 18 (3): 759-776 (2025)
Publisher DOI
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Adsorption and recovery of the fumigant sulfuryl fluoride from air - Journal Article
Pein, Philip S.; Zetzl, Carsten; Smirnova, Irina
Journal of Environmental Chemical Engineering 13 (6): 119270 (2025)
Open Access | Publisher DOI
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Preparation and characterization of copper-crosslinked alginate–hyaluronic acid aerogels as potential wound dressing materials with enhanced antibacterial properties - Journal Article
Athamneh, Tamara; Al-Najjar, Mohammad A. A.; Garafat, Raghad; Abuawad, Alaa Mahmood; Alshweiat, Areen; Barakat, Muna; Abu-Irmaileh, Wael Fatehi; Hamdan, Adel Maher; Odat, Tasneem Ali; Altarabeen, Razan; Younes, Yamen Bani; Smirnova, Irina
Polymers 17 (17): 2406 (2025)
Open Access | Publisher DOI
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Solvation free energies of anions: from curated reference data to predictive models - Journal Article
Nevolianis, Thomas; Zheng, Jonathan; Müller, Simon; Baumann, Matthias; Tshepelevitsh, Sofja; Kaljurand, Ivari; Leito, Ivo; Smirnova, Irina; Green, William; Leonhard, Kai
Journal of the American Chemical Society 147 (34): 30626-30646 (2025)
Open Access | Publisher DOI
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Accurately predicting solubility curves via a thermodynamic cycle, machine learning, and solvent ensembles - Preprint
Al Ibrahim, Emad; Morgan, Nathan; Müller, Simon; Motati, Saikiran; Green, William
ChemRxiv: jd8zw (2025)
Open Access | Publisher DOI
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How to crack a SMILES: automatic crosschecked chemical structure resolution across multiple services using MoleculeResolver - Journal Article
Müller, Simon
Journal of Cheminformatics 17 (1): 117 (2025)
Open Access | Publisher DOI
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NMR Relaxometry for Molecular Structure Analysis of Stimuli-Responsive Lyogels in Varied Solvent Polarities - Conference Poster
Adrian, Muhammad; Eckert, Kathrin; Serial, Maria Raquel; Rennpferdt, Lukas; Tsanda, Artyom; Benders, Stefan; Trieu, Hoc Khiem; Knopp, Tobias; Smirnova, Irina; Penn, Alexander
18th International Conference on Magnetic Resonance Microscopy, ICMRM 2025
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Multivalent ion-crosslinked alginate–montmorillonite nanocomposite hydrogels for hydrophilic drug release - Journal Article
Malektaj, Haniyeh; Drozdov, Aleksey; Gurikov, Pavel; Schroeter, Baldur; Fini, Elham; Christiansen, Jesper De C.
Journal of Drug Delivery Science and Technology 112: 107275 (2025)
Publisher DOI
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A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: atomic polarizabilities - Journal Article
Grigorash, Daria; Müller, Simon; Heid, Esther; Neese, Frank; Liakos, Dimitrios G.; Riplinger, Christoph; Garcia-ratés Miquel; Paricaud, Patrice; Halfdan Stenby, Erling; Smirnova, Irina; Yan, Wei
Chemical Engineering Science 319: 122170 (2026)
Open Access | Publisher DOI
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Thermodynamics-informed graph neural networks for phase transition enthalpies - Journal Article
Leenhouts, Roel; Jankelevitch, Sebastien; Raike, Roel; Müller, Simon; Vermeire, Florence
Systems and Control Transactions 4: 1662-1669 (2025)
Open Access | Publisher DOI
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Unveiling hidden intramolecular non-covalent interactions in a neutral serine, its zwitterion, cluster, and crystal by features of electron density - Journal Article
Korotenko, Vasilii; Egorova, Anna; Tsirelson, Vladimir
Journal of Computational Chemistry 46 (17): e70134 (2025)
Open Access | Publisher DOI
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Production and characterization of bioaerogel particles from strawberries and their application as oil structuring ingredient in low-saturated fat cocoa spreads - Journal Article
De Berardinis, Lorenzo; Plazzotta, Stella; Gibowsky, Lara; Schröter, Baldur; Méndez, Daniel Alexander; Smirnova, Irina; Manzocco, Lara
Food Research International 215: 116683 (2025)
Open Access | Publisher DOI
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Development of novel microaerogel particles from pea protein and their application as ingredient for low-saturated fat cocoa spreads - Journal Article
Plazzotta, Stella; De Berardinis, Lorenzo; Schröter, Baldur; Manzocco, Lara
Journal of Food Engineering 391: 112413 (2025)
Open Access | Publisher DOI
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Review and perspectives on the sustainability of organic aerogels - Review Article
García-González, Carlos A.; Blanco Vales María; Barros, Joana; Boccia Antonella Caterina; Budtova, Tatiana; Durães, Luisa; Erkey, Can; Gallo, Marta; Herman, Petra; Kalmár, József; Iglesias-Mejuto, Ana; Malfait, Wim J.; Zhao, Shanyu; Manzocco, Lara; Plazzotta, Stella; Milovanovic, Stoja; Neagu, Monica; Nita, Loredana Elena; Paraskevopoulou, Patrina; Roig, Anna; Simón-Vázquez, Rosana; Smirnova, Irina; Tomović, Željko; López-Iglesias, Clara
ACS Sustainable Chemistry and Engineering 13 (18): 6469–6492 (2025)
Publisher DOI
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Computational prediction of one-electron oxidation potentials for cytosine and uracil epigenetic derivatives - Journal Article
Korotenko, Vasilii; Langrzyk, Patrick; Zipse, Hendrik
Journal of Physical Chemistry A 129 (20): 4339-4356 (2025)
Publisher DOI
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Conversion of natural tissues and food waste into aerogels and their application in oleogelation - Journal Article
Gibowsky, Lara; De Berardinis, Lorenzo; Plazzotta, Stella; Manke, Erik; Jung-Robeller, Isabella; Méndez, Daniel A.; Heidorn, Finnja; Liese, Gesine; Husung, Julia; Liese, Andreas; Gurikov, Pavel; Smirnova, Irina; Manzocco, Lara; Schröter, Baldur
Green chemistry 27 (17): 4713-4731 (2025)
Open Access | Publisher DOI
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Simulation-based characterization of alginate aerogel packed bed compaction via DEM-BPM - Journal Article
Lourenco Alves, Carine; Gibowsky, Lara; Schröter, Baldur; Smirnova, Irina; Heinrich, Stefan
Powder Technology 460: 121048 (2025)
Open Access | Publisher DOI
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A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1. Halocarbons - Journal Article
Grigorash, Daria; Müller, Simon; Paricaud, Patrice; Stenby, Erling H.; Smirnova, Irina; Yan, Wei
Chemical Engineering Science 309: 121425 (2025)
Open Access | Publisher DOI
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Redox biocatalysis in lidocaine-based hydrophobic deep eutectic solvents: non-conventional media outperform aqueous conditions - Journal Article
Zhang, Ningning; Lahmann, Viktoria; Bittner, Jan Philipp; Domínguez de María, Pablo; Jakobtorweihen, Sven; Smirnova, Irina; Kara, Selin
ChemSusChem 18 (6): e202402075 (2025)
Open Access | Publisher DOI
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NMR relaxometry for molecular structure analysis of stimuli-responsive lyogels in varied solvent polarities - Conference Poster
Adrian, Muhammad; Eckert, Kathrin; Serial, Maria Raquel; Rennpferdt, Lukas; Tsanda, Artyom; Benders, Stefan; Trieu, Hoc Khiem; Knopp, Tobias; Smirnova, Irina; Penn, Alexander
Quantitative NMR Methods for Reaction and Process Monitoring, NMRPM 2025
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Synthesis of Pt Carbon Aerogel Electrocatalysts with Multiscale Porosity Derived from Cellulose and Chitosan Biopolymer Aerogels via Supercritical Deposition for Hydrogen Evolution Reaction - Journal Article
Alsuhile, Ala Abdulalem Abdo Moqbel; Pein, Philip; Barim, Şansim Bengisu; Bozba, Selmi Erim; Smirnova, Irina; Erkey, Can; Schröter, Baldur
Advanced Energy and Sustainability Research: 2400433 (2025)
Open Access | Publisher DOI
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Investigation of the Antibacterial Activity of ZnO-Loaded Alginate/Hyaluronic Acid Aerogels for Wound Dressing Applications - Journal Article
Athamneh, Tamara; Abuawad, Alaa; Odat, Tasneem; Alshweiat, Areen S.; Obaidat, Rana; Bani Yaseen, Farah; Al-Najjar, Mohammad A.; Garafat, Raghad; Altarabeen, Razan; Smirnova, Irina; Gurikov, Pavel
Polymers 17 (4): 506 (2025)
Open Access | Publisher DOI
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Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS - Journal Article
Müller, Simon; Nevolianis, Thomas; Garcia-Ratés, Miquel; Riplinger, Christoph; Leonhard, Kai; Smirnova, Irina
Fluid Phase Equilibria 589: 114250 (2025)
Open Access | Publisher DOI
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Molecular understanding of activity changes of alcohol dehydrogenase in deep eutectic solvents - Journal Article
Bittner, Jan Philipp; Zhang, Ningning; Domínguez de María, Pablo; Smirnova, Irina; Kara, Selin; Jakobtorweihen, Sven
Journal of Physical Chemistry B, 129 (4): 1197-1213 (2025)
Publisher DOI
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Self-solvation energies: extended open database and GNN-based prediction - Journal Article
Marques, Hugo; Müller, Simon
Fluid Phase Equilibria 592: 114335 (2025)
Open Access | Publisher DOI
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Revision and extension of a COSMO-RS based model for electrolyte systems: from infinite dilution to the fused salt state - Doctoral Thesis
González de Castilla, Andrés
Technische Universität Hamburg (2025)
Open Access
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Smart reactors: development of novel process concepts based on the application of stimuli-responsive gels - Doctoral Thesis
Hu, Xihua
Dr. Hut 978-3-8439-5595-9: (2025)
Forschungsdaten
Projekte
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EXC 3120 BlueMat - Research Topic A3: Water Absorption-Driven Nanoporous Materials
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2026-2032
Projektleitung: Gescher, Johannes; Smirnova, Irina
Co-Projektleitung: Gurikov, Pavel; Liese, Andreas; Shi, Shan
Mitarbeitende: Torruella Salas, Daniela; David, Michelle; Nagshi, Paras; Ioannis Markopoulos
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EXC 3120 BlueMat - Cross Area Exploitation & Experiencing
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2026-2032
Projektleitung: Smirnova, Irina; Steinicke, Frank
Co-Projektleitung: Kelbassa, Ingomar; Kölpin, Alexander; Köttering, Martin; Trieu, Hoc Khiem; Zierold, Robert
Mitarbeitende: Schattmann, Christine; Ioannis Markopoulos; Ilgaz, Fatih
Externe beteiligte Einrichtungen: Universität Hamburg; Hochschule für bildende Künste HFBK
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EXC 3120 BlueMat - Research Topic C1: Tunable Microwave and MIR Permittivity by Control of Water Distribution
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2026-2032
Projektleitung: Gurikov, Pavel; Kölpin, Alexander
Co-Projektleitung: Artemov, Vasily; Blick, Robert H.; Pagnan Furlan, Kaline; Huber, Patrick; Petrov, Alexander; Rossi, Mariana; Schlaich, Alexander; Smirnova, Irina; Zierold, Robert
Mitarbeitende: Nagshi, Paras; Rasmus Mentzer; Emma Wollesen; Tobias Müller; Della Prasad
Externe beteiligte Einrichtungen: Universität Hamburg; Karlsruher Institut für Technologie
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SO2F2 -
Vermeidung von Treibhausgasemissionen in der Containerlogistik durch Rückhaltung und Wiederverwendung von Insektiziden
Deutsche Bundesstiftung Umwelt; Laufzeit 2025-2027
Projektleitung: Smirnova, Irina
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Graduiertenkolleg 3068 - Climate-informed Engineering
Laufzeit 2025-2030
Projektleitung: Rutner, Marcus; Smirnova, Irina; Liese, Andreas; Heinrich, Stefan; Huber, Patrick; Shokri, Nima; Fröhle, Peter; Schlüter, Michael; Rung, Thomas; Smarsly, Kay; Hohenegger, Cathy; Stevens, Bjorn
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ß-Glucan-Prozess -
Kontinuierliche Biomasse-Heißwasserhydrolyse (LHW) zur Gewinnung von ß-Glucanen
Bundesministerium für Wirtschaft und Energie (BMWE); Laufzeit 2025-2027
Projektleitung: Smirnova, Irina
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I³-Junior-Project – Towards a microfluidic platform for rapid screening of fabrication methods for soft-matter-derived solids
Technische Universität Hamburg; Laufzeit 2025-2026
Projektleitung: Aranala Gurumoorthi, Preethi; Chavali, Sri Sannihita
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AEROLIGNOCEL -
Entwicklung von (igno-)zellulose-Aerogelen zur Steigerung der Energieeffizienz entlang der gesamten Wertschöpfungskette für Hochleistungs-Wärmedämmstoffe - Teilvorhaben Verfahrensentwicklung
Bundesministerium für Wirtschaft und Energie (BMWE); Laufzeit 2025-2028
Projektleitung: Smirnova, Irina
Externe beteiligte Einrichtungen: Aerogel-it; va-Q-tec Thermal Solutions GmbH; Kahnt & Tietze GmbH
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Entwicklung eines kontinuierlichen skalierbaren Prozesses zur Herstellung von Aerogelen
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2025-2027
Projektleitung: Smirnova, Irina
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Scoping Workshop "Synergien in der Bioreaktiven Trenntechnik: Integration von Biokatalyse, Trenntechnik und Systemverfahrenstechnik zur Erreichung nachhaltiger Produktionsprozesse.
VW-Stiftung National; Laufzeit 2024-2025
Projektleitung: Skiborowski, Mirko
Co-Projektleitung: Liese, Andreas; Smirnova, Irina
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CampusLab "Circular Economy"
Behörde für Wissenschaft, Forschung, Gleichstellung und Bezirke; Laufzeit 2024-2026
Projektleitung: Smirnova, Irina
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SFB 1615 - Teilprojekt B01: Materialien für SMARTe Reaktoren: Thermodynamische und kinetische Modellierung von reaktionsfähigen Materialien
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2023-2027
Projektleitung: Gurikov, Pavel; Smirnova, Irina
Co-Projektleitung: Chapman, Walter G.
Mitarbeitende: Jaeschke, Nanning; Fiedler, Marius; Korotenko, Vasilii
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SFB 1615 - Teilprojekt A01: Stimuli-responsive Polymere für selbstregulierende Reaktoren: Von grundlegenden Phänomenen zum Reaktordesign
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2023-2027
Projektleitung: Smirnova, Irina; Luinstra, Gerrit A.
Mitarbeitende: Müller, Simon; Eckert, Kathrin; Gmeiner, Johannes; Hasse, Jonah
Externe beteiligte Einrichtungen: Universität Hamburg
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Entwicklung einer quelloffenen prädiktiven Zustandsgleichung für komplexe elektrolythaltige Mischungen
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2023-2029
Projektleitung: Müller, Simon; Smirnova, Irina
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EnOB: HLBhybrid -
Entwicklung innovativer Fassaden-Sandwichelemente unter Verwendung von Holzleichtbeton und ligninbasierter, hochporöser Aerogel- sowie nanostrukturierter Dämmung auf Basis synthetisch amorpher Kieselsäure
Bundesministerium für Wirtschaft und Klimaschutz (BMWK); Laufzeit 2023-2025
Projektleitung: Smirnova, Irina
Externe beteiligte Einrichtungen: Technische Hochschule Nürnberg
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DESiRE -
Design der Redox-Biokatalyse in tiefeutektischen Lösungsmitteln
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2022-2025
Projektleitung: Smirnova, Irina
Co-Projektleitung: Jakobtorweihen, Sven
Externe beteiligte Einrichtungen: Sustainable Momentum, SL; Leibniz Universität Hannover
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Entwicklung und experimentelle Validierung einer molekulardynamischen Simulationsmethode zur Vorausberechnung von Adsorptionsisothermen von Proteinen
Deutsche Forschungsgemeinschaft (DFG); Laufzeit 2021-2025
Projektleitung: Jakobtorweihen, Sven; Smirnova, Irina; Waluga, Thomas
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Verbundvorhaben: AerogellDP; Teilvorhaben: Thermodynamische Untersuchung des energieoptimierten Prozesses der überkritischen Trocknung
Bundesministerium für Wirtschaft und Klimaschutz (BMWK); Laufzeit 2021-2026
Projektleitung: Smirnova, Irina
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iclimabuilt -
Functional and advanced insulating and energy harvesting/storage materials across climate adaptive building envelopes
European Commission; Laufzeit 2021-2025
Projektleitung: Smirnova, Irina
Großgeräte