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Item type:Publication, Access status: with files , Energy-related assessment of a hemicellulose-first concept - debottlenecking of a hydrothermal wheat straw biorefinery(Multidisciplinary Digital Publishing Institute (MDPI), 2025-01-29); ; A hemicellulose-first approach can offer advantages for biorefineries utilizing wheat straw as it combines lignocellulose fractionation and potentially higher added value from pentose-based hemicellulose. Therefore, a tailored hydrothermal concept for the production of xylooligosaccharides and xylan was investigated. The focus was on assessing the energy requirements and potential improvements based on experimental results. The wheat straw pretreatment and the downstream processing of hemicellulose hydrolysate were modeled at a scale of 30,000 tons of wheat straw dry mass per year. The results confirmed that the hydrothermal concept can be implemented in an energy-efficient manner without the need for additional auxiliaries, due to targeted process design, heat integration and a high solids loading during hydrolysis. The resulting specific energy requirements for pretreatment and hydrolysate processing are 0.28 kWh/kg and 0.13 kWh/kg of wheat straw dry mass, respectively. Compared to thermal hydrolysate processing alone, the combination of a multi-effect evaporator and pressure-driven ultrafiltration can reduce the heating and cooling energy by 29% and 44%, respectively. However, the ultrafiltration requirements (e.g., electrical energy, membrane area and costs) depend heavily on the properties of the hydrolysate and its interactions with the membrane. This work can contribute to the commercially viable ramp-up of wheat straw multi-product biorefineries.Publicationtype: Journal Article38 21 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Investigating biomolecules in deep eutectic solvents with molecular dynamics simulations : current state, challenges and future perspectives(Multidisciplinary Digital Publishing Institute (MDPI), 2024-02-02); ; Deep eutectic solvents (DESs) have recently gained increased attention for their potential in biotechnological applications. DESs are binary mixtures often consisting of a hydrogen bond acceptor and a hydrogen bond donor, which allows for tailoring their properties for particular applications. If produced from sustainable resources, they can provide a greener alternative to many traditional organic solvents for usage in various applications (e.g., as reaction environment, crystallization agent, or storage medium). To navigate this large design space, it is crucial to comprehend the behavior of biomolecules (e.g., enzymes, proteins, cofactors, and DNA) in DESs and the impact of their individual components. Molecular dynamics (MD) simulations offer a powerful tool for understanding thermodynamic and transport processes at the atomic level and offer insights into their fundamental phenomena, which may not be accessible through experiments. While the experimental investigation of DESs for various biotechnological applications is well progressed, a thorough investigation of biomolecules in DESs via MD simulations has only gained popularity in recent years. Within this work, we aim to provide an overview of the current state of modeling biomolecules with MD simulations in DESs and discuss future directions with a focus for optimizing the molecular simulations and increasing our fundamental knowledge.Publicationtype: Journal ArticleScopus© Citations 2 63 80 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Enzymatic carboxylation of resorcinol in aqueous triethanolamine at elevated CO2 pressure(Multidisciplinary Digital Publishing Institute (MDPI), 2024-01); ; ; The fixation of CO2 by enzymatic carboxylation for production of valuable carboxylic acids is one way to recycle carbon. Unfortunately, this type of reaction is limited by an unfavourable thermodynamic equilibrium. An excess of the C1 substrate is required to increase conversions. Solvents with a high CO2 solubility, such as amines, can provide the C1 substrate in excess. Here, we report on the effect of CO2 pressures up to 1100 kPa on the enzymatic carboxylation of resorcinol in aqueous triethanolamine. Equilibrium yields correlate to the bicarbonate concentration. However, inhibition is observed at elevated pressure, severely reducing the enzyme activity. The reaction yields were reduced at higher pressures, whereas at ambient pressure, higher yields were achieved. Overall, CO2 pressures above 100 kPa have been demonstrated to be counterproductive for improving the biotransformation, as productivity decreases rapidly for only a modest improvement in conversion. It is expected that CO2 carbamylation intensifies at elevated CO2 pressures, causing the inhibition of the enzyme. To further increase the reaction yield, the in situ product precipitation is tested by the addition of the quaternary ammonium salt tetrabutylammonium bromide.Publicationtype: Journal Article24 26 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Enzyme-assisted extraction of ulvan from the Green Macroalgae ulva fenestrata(Multidisciplinary Digital Publishing Institute (MDPI), 2023-09-23); ; ; Ulvan is a sulfated polysaccharide extracted from green macroalgae with unique structural and compositional properties. Due to its biocompatibility, biodegradability, and film-forming properties, as well as high stability, ulvan has shown promising potential as an ingredient of biopolymer films such as sustainable and readily biodegradable biomaterials that could replace petroleum-based plastics in diverse applications such as packaging. This work investigates the potential of Ulva fenestrata as a source of ulvan. Enzyme-assisted extraction with commercial cellulases (Viscozyme L and Cellulysin) and proteases (Neutrase 0.8L and Flavourzyme) was used for cell wall disruption, and the effect of the extraction time (3, 6, 17, and 20 h) on the ulvan yield and its main characteristics (molecular weight, functional groups, purity, and antioxidant capacity) were investigated. Furthermore, a combined process based on enzymatic and ultrasound extraction was performed. Results showed that higher extraction times led to higher ulvan yields, reaching a maximum of 14.1% dw with Cellulysin after 20 h. The combination of enzymatic and ultrasound-assisted extraction resulted in the highest ulvan extraction (17.9% dw). The relatively high protein content in U. fenestrata (19.8% dw) makes the residual biomass, after ulvan extraction, a potential protein source in food and feed applications.Publicationtype: Journal ArticleScopus© Citations 2 32 109 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Non-invasive rheo-MRI study of egg yolk-stabilized emulsions: Yield stress decay and protein release(Multidisciplinary Digital Publishing Institute (MDPI), 2022-05-10); ; ; ; A comprehensive understanding of the time-dependent flow behavior of concentrated oil-in-water emulsions is of considerable industrial importance. Along with conventional rheology measurements, localized flow and structural information are key to gaining insight into the underlying mechanisms causing time variations upon constant shear. In this work, we study the time-dependent flow behavior of concentrated egg-yolk emulsions with (MEY) or without (EY) enzymatic modification and unravel the effects caused by viscous friction during shear. We observe that prolonged shear leads to irreversible and significant loss of apparent viscosity in both emulsion formulations at a mild shear rate. The latter effect is in fact related to a yield stress decay during constant shearing experiments, as indicated by the local flow curve measurements obtained by rheo-MRI. Concurrently, two-dimensional D-T2 NMR measurements revealed a decrease in the T2 NMR relaxation time of the aqueous phase, indicating the release of surface-active proteins from the droplet interface towards the continuous water phase. The combination of an increase in droplet diameter and the concomitant loss of proteins aggregates from the droplet interface leads to a slow decrease in yield stress.Publicationtype: Journal Article56 123 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Options to improve the mechanical properties of protein-based materials(Multidisciplinary Digital Publishing Institute (MDPI), 2022-01-10); ; While bio-based but chemically synthesized polymers such as polylactic acid require industrial conditions for biodegradation, protein-based materials are home compostable and show high potential for disposable products that are not collected. However, so far, such materials lack in their mechanical properties to reach the requirements for, e.g., packaging applications. Relevant measures for such a modification of protein-based materials are plasticization and cross-linking; the former increasing the elasticity and the latter the tensile strength of the polymer matrix. The assessment shows that compared to other polymers, the major bottleneck of proteins is their complex structure, which can, if developed accordingly, be used to design materials with desired functional properties. Chemicals can act as cross-linkers but require controlled reaction conditions. Physical methods such as heat curing and radiation show higher effectiveness but are not easy to control and can even damage the polymer backbone. Concerning plasticization, effectiveness and compatibility follow opposite trends due to weak interactions between the plasticizer and the protein. Internal plasticization by covalent bonding surpasses these limitations but requires further research specific for each protein. In addition, synergistic approaches, where different plasticization/cross-linking methods are combined, have shown high potential and emphasize the complexity in the design of the polymer matrix.Publicationtype: Journal ArticleScopus© Citations 15 170 545 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Physicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systems(Multidisciplinary Digital Publishing Institute (MDPI), 2021-03-23); ; ; ; The characterization of terpene-based eutectic solvent systems is performed to describe their solid–liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error er for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid–liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and1H-NMR to study the intermolecular hydrogen bonding in the systems.Publicationtype: Journal ArticleScopus© Citations 18 173 274 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Mapping the mechanical properties of hierarchical supercrystalline ceramic-organic nanocomposites(Multidisciplinary Digital Publishing Institute (MDPI), 2020-10-19); ; ; ; Multiscale ceramic-organic supercrystalline nanocomposites with two levels of hierarchy have been developed via self-assembly with tailored content of the organic phase. These nanocomposites consist of organically functionalized ceramic nanoparticles forming supercrystalline micron-sized grains, which are in turn embedded in an organic-rich matrix. By applying an additional heat treatment step at mild temperatures (250–350 °C), the mechanical properties of the hierarchical nanocomposites are here enhanced. The heat treatment leads to partial removal and crosslinking of the organic phase, minimizing the volume occupied by the nanocomposites’ soft phase and triggering the formation of covalent bonds through the organic ligands interfacing the ceramic nanoparticles. Elastic modulus and hardness up to 45 and 2.5 GPa are attained, while the hierarchical microstructure is preserved. The presence of an organic phase between the supercrystalline grains provides a toughening effect, by curbing indentation-induced cracks. A mapping of the nanocomposites’ mechanical properties reveals the presence of multiple microstructural features and how they evolve with heat treatment temperature. A comparison with non-hierarchical, homogeneous supercrystalline nanocomposites with lower organic content confirms how the hierarchy-inducing organic excess results in toughening, while maintaining the beneficial effects of crosslinking on the materials’ stiffness and hardness.Publicationtype: Journal ArticleScopus© Citations 10 289 329 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Effect of Ethanol on the Textural Properties of Whey Protein and Egg White Protein Hydrogels during Water-Ethanol Solvent Exchange(Multidisciplinary Digital Publishing Institute (MDPI), 2020-09-25); ; ; ; This study aims at investigating the effect of ethanol (EtOH) on the textural properties of whey protein and egg white protein hydrogels. The hydrogels were produced by thermally induced gel formation of aqueous protein solutions. The water contained in the gel network was subsequently exchanged by EtOH to assess structural changes upon exposure of hydrogels to ethanolic aqueous phases. The textural properties of the hydrogel and alcogel samples were analyzed by uniaxial compression tests. For both protein sources, the hardness increased exponentially when pH and EtOH concentration were increased. This increase correlated with a shrinkage of the gel samples. The gel texture was found to be elastic at low EtOH concentrations and became stiff and hard at higher EtOH concentrations. It was found that the solvent exchange influences the ion concentration within the gels and, therefore, the interactions between molecules in the gel structure. Non-covalent bonds were identified as substantially responsible for the gel structure.Publicationtype: Journal ArticleScopus© Citations 11 132 218 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Modelling of mechanical behavior of biopolymer alginate aerogels using the bonded-particle model(Multidisciplinary Digital Publishing Institute (MDPI), 2019-07-12); ; A novel mesoscale modelling approach for the investigation of mechanical properties of alginate aerogels is proposed. This method is based on the discrete element method and bonded-particle model. The nanostructure of aerogel is not directly considered, instead the highly porous structure of aerogels is represented on the mesoscale as a set of solid particles connected by solid bonds. To describe the rheological material behavior, a new elastic-plastic functional model for the solids bonds has been developed. This model has been derived based on the self-similarity principle for the material behavior on the macro and mesoscales. To analyze the effectiveness of the proposed method, the behavior of alginate aerogels with different crosslinking degrees (calcium content) was analyzed. The comparison between experimental and numerical results has shown that the proposed approach can be effectively used to predict the mechanical behavior of aerogels on the macroscale.Publicationtype: Journal ArticleScopus© Citations 17 629 368