Article
Chemistry, Physical
Saina Kishani, Tobias Benselfelt, Lars Wagberg, Jakob Wohlert
Summary: This study investigated the thermodynamics of the adsorption of xyloglucan (XG) to cellulose surfaces at different temperatures using molecular dynamics simulations. The results showed that adsorption near room temperature is an endothermic process driven by the entropy of released interfacial water molecules. In the case of native cellulose, adsorption became exothermic at higher temperatures, while the interactions between water and charged groups of oxidized cellulose hindered this transition.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Materials Science, Paper & Wood
Arthur Bouchut, Bernard Cathala, Celine Moreau, Michael Lecourt, Michel Petit-Conil, Asja Pettignano, Julien Bernard, Aurelia Charlot, Etienne Fleury
Summary: This study reports a strategy to functionalize cellulosic surfaces through physical adsorption of xyloglucan (XG) and carboxymethyl cellulose (CMC) derivatives bearing allyl or alkyne groups. The derivatives with degrees of substitution ranging from 0.10 to 0.44 are prepared through the opening of the epoxide ring under mild basic aqueous medium. The deposition of these functionalized polysaccharides onto Whatman paper and wood pine fibers shows that the physisorption of the polymer chains is not altered by the extent of the modification or the nature of the substituents.
Article
Multidisciplinary Sciences
Yao Zhang, Jingyi Yu, Xuan Wang, Daniel M. Durachko, Sulin Zhang, Daniel J. Cosgrove
Summary: Plants have evolved complex nanofibril-based cell walls to meet diverse biological and physical constraints, with cellulose and matrix polysaccharides playing important mechanical roles. By simulating the assembly and tensile mechanics of cell walls, researchers found that fibril-fibril sliding in cellulose networks leads to plasticity, revealing design principles of biomaterials.
Article
Chemistry, Applied
Shiyi Lu, Deirdre Mikkelsen, Bernadine M. Flanagan, Barbara A. Williams, Michael J. Gidley
Summary: The study demonstrates that interactions between cellulose and xyloglucan can influence their fermentability in vitro, with the composition of the mixture affecting the fermentation outcomes.
CARBOHYDRATE POLYMERS
(2021)
Article
Materials Science, Textiles
Qiuping Du, Jiajing Yu, Xianlin Xu, Lei Xia, Xupin Zhuang
Summary: In this study, we successfully developed a reusable, low cost and biodegradable oil absorption material with high capacity. A hydrophobic cellulose sponge was constructed from cellulose xanthate by regenerating cellulose and surface silanization using methyl trichlorosilane. The sponge demonstrated high porosity up to 87.46%, which could be regulated with p-Toluenesulfonyl hydrazide. It exhibited excellent structure stability, fully recovering from 90% compression strain and showing high durability (60 cycles at 90% stain). With its hydrophobic surface, the sponge displayed a high absorption capacity of over 30 times its weight for oils and organic solvents, indicating promising applications in oil and water separation.
FIBERS AND POLYMERS
(2023)
Article
Chemistry, Physical
Ahmad Boudaghi, Masumeh Foroutan
Summary: This study investigated the wettability of polydimethylsiloxane (PDMS) surfaces using molecular dynamics simulation and found that the constituent atoms and their number influenced the contact angle and droplet radius, with surfaces containing more carbon atoms offering better hydrophobicity. Additionally, rough surfaces rich in carbon increased the surface hydrophobicity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Vishnu Arumughan, Tiina Nypelo, Merima Hasani, Anette Larsson
Summary: This study investigates the effect of Ca2+ ions on the properties of CMC solutions and their impact on cellulose nanofibers (CNFs). The presence of Ca2+ was found to facilitate multichain association of CMC chains and increase the hydrodynamic diameter. The study suggests that the adsorption of CMC at high concentrations of CaCl2 is mainly governed by changes in solution properties rather than changes in the cellulose surface.
Article
Chemistry, Physical
Wenfeng Hu, Cong Chen, Chuanxiao Cheng, Tingxiang Jin, Xuehong Wu, Heyong Li, Youjian Zhu, Zhiyong Jing
Summary: In this study, molecular dynamics simulations were performed to investigate the decomposition of methane hydrates in the nanopores of graphite and hydroxylated-silica surfaces. The results showed that the solid surface can enhance hydrate decomposition, with a stronger effect observed for the hydroxylated-silica surface. Additionally, the decomposition rate was found to be higher at lower temperatures on the hydroxylated-silica surface compared to the graphite surface. These findings provide a theoretical basis for the safe and efficient exploitation and transportation of hydrates in marine sediments.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
David L. Cheung
Summary: Solid surfaces have a significant impact on the aggregation and assembly of biomolecular systems, with protein fibrillation being an important example. The molecular and oligomer structures adopted by proteins on surfaces play a crucial role in the rate of fibrillation. Molecular dynamics simulation is used in this study to investigate the aggregation of a model amyloidogenic peptide on a gold surface. The simulations reveal that the peptide adopts different conformations on the surface compared to bulk solution, resulting in significant differences in the formed oligomer structures. The adsorption of oligomers on the surface can also lead to restructuring, offering an explanation for the inhibition of fibrillation observed experimentally.
Article
Polymer Science
Pritam Kumar Jana, Petra Bacova, Ludwig Schneider, Hideki Kobayashi, Kai-Uwe Hollborn, Patrycja Polinska, Craig Burkhart, Vagelis A. Harmandaris, Marcus Mueller
Summary: The theological properties of polymer composites depend on the interfacial interactions between solid fillers and a polymer fluid. This study presents a simulation strategy called the wall-spring thermostat, which uses transient bonds to mimic the interactions between the polymer and the solid surface. The density and lifetime of these transient bonds can be adjusted to control the single-chain and collective dynamics of the polymer at the surface. The simulation technique allows for the capture of dynamic heterogeneities at surfaces.
Article
Chemistry, Physical
Kawthar Adewumi Babatunde, Berihun Mamo Negash, Muhammed Rashik Mojid, Tigabwa Y. Ahmed, Shiferaw Regassa Jufar
Summary: Molecular simulation is widely used in adsorption studies, but realistic modeling and preparation of shale remains a challenge. Existing studies often use single components to represent shale surfaces, lacking the heterogeneity and mineral diversity of actual shale surfaces. The proposed molecular shale model exhibits higher adsorption capacity and surface area, providing a more accurate understanding of adsorption behaviors.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Applied
Louis-Felix Meunier, Jacopo Profili, Sara Babaei, Siavash Asadollahi, Andranik Sarkissian, Annie Dorris, Stephanie Beck, Nicolas Naude, Luc Stafford
Summary: The study found that when MFC foam fills the entire gas gap, it results in heterogeneous deposits, while filling only a portion of the gas gap generates uniform discharge and induces cellulose defibrillation, creating hydrophobic surfaces on the foam. Experiments also confirmed the feasibility of separating oily wastewater using MFC foam.
PLASMA PROCESSES AND POLYMERS
(2021)
Article
Biophysics
Mikhail Suyetin, Stefan Rauwolf, Sebastian Patrick Schwaminger, Chiara Turrina, Leonie Wittmann, Saientan Bag, Sonja Berensmeier, Wolfgang Wenzel
Summary: Understanding the interactions between proteins and silica surfaces is crucial for various applications, and this study uses the EISM model to investigate peptide-silica interactions. Computational screening and experimental data confirm the accuracy of the EISM model in predicting peptide-surface interactions. The results provide guidance for future experimental and theoretical research.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2022)
Article
Thermodynamics
Zhongjin He, Fengyi Mi, Fulong Ning
Summary: Microsecond molecular simulations were conducted to investigate the impact of surface properties on CO2 hydrate formation in slit-nanopores of graphite and hydroxylated-silica surfaces. The results showed that different surface properties affect hydrate formation primarily by altering the aqueous CO2 concentration. Hydrophobic graphite surfaces adsorbed CO2 molecules strongly, reducing the aqueous CO2 concentration, while hydrophilic silica surfaces led to high aqueous CO2 concentration due to the adsorption of CO2 nanobubbles.
Article
Chemistry, Multidisciplinary
Cheng Zhu, Samuel E. Hoff, Miryana Hemadi, Hendrik Heinz
Summary: Understanding molecular interactions with metal surfaces is crucial for catalysts, sensors, and therapeutics. Obtaining accurate experimental data is a challenge and quantum-mechanical data is speculative. This study presents molecular dynamics simulations using the INTERFACE force field (IFF) to accurately predict adsorption energies and assembly of organic molecules on metal surfaces. The simulations show higher accuracy and faster speed than density functional calculations, reducing uncertainties and validating experimental data.
