Article
Chemistry, Physical
Tsuyoshi Yamaguchi
Summary: Molecular dynamics simulation was used to study sound dispersion on the molecular scale in molecular liquids. The relationship between the longitudinal modulus and frequency was analyzed and compared with the frequency-dependent longitudinal modulus evaluated by the Kubo-Green theory. The findings showed that the sound dispersion in both monoatomic and polyatomic liquids can be explained by considering the viscoelasticity in the q = 0 limit.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Dangxin Mao, Xian Wang, Yuanyan Wu, Zonglin Gu, Chunlei Wang, Yusong Tu
Summary: This study demonstrates unexpected hydrophobicity on a self-assembled monolayer terminated with only two hydrophilic hydroxyl groups, attributing it to the formation of a hydrogen-bonding structure that reduces the hydrogen bonds between the surface and water molecules. This unique interface offers a significant platform for investigating bio-interfacial interactions.
Article
Biology
Gregory C. Dachner, Trenton D. Wirth, Emily Richmond, William H. Warren
Summary: Patterns of collective motion in bird flocks, fish schools, and human crowds emerge from local interactions between individuals, which are influenced by visual coupling. This visual model outperforms previous models and explains basic properties of interaction, showing that local interactions underlying human flocking are a natural consequence of the laws of optics.
PROCEEDINGS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Monika Bokor, Eszter Hazy, Agnes Tantos
Summary: Parkinson's disease is caused by aggregation of the protein alpha-synuclein, and the variants A30P and E46K have different hydration properties and compactness compared to the wild-type and A53T variants. The E46K variant has a more compact structure and altered water-protein interactions.
Article
Chemistry, Multidisciplinary
Bhawna Rana, David J. Fairhurst, Kailash C. Jena
Summary: The Hofmeister effect, which refers to the ability of ions to induce conformational changes in macromolecules, was investigated using surface-specific sum frequency generation (SFG) vibrational spectroscopy at the air/ polyvinylpyrrolidone (PVP)/water interface. The study revealed that ions can order water molecules in a manner consistent with the Hofmeister series, but do not significantly affect the structure of PVP macromolecules. However, the orientation angle of vinyl chain CH2 groups in PVP was found to be influenced by ions in a manner consistent with the Hofmeister series.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Multidisciplinary
Saumyak Mukherjee, Sayantan Mondal, Subhajit Acharya, Biman Bagchi
Summary: This paper examines the role of water in biological processes through the study of three reactions: Fe-CO bond rupture in myoglobin, GB1 unfolding, and insulin dimer dissociation. The research shows that the cross-correlation between forces from protein and water is large and negative, significantly reducing total friction, increasing reaction rates, and weakening solvent viscosity dependence. The computed force spectrum also suggests the use of a non-Markovian rate theory.
PHYSICAL REVIEW LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Nikita Penkov
Summary: This research focuses on the dynamic hydration characteristics of carbohydrates in aqueous solutions using terahertz time-domain spectroscopy analysis. It reveals that all analyzed carbohydrates increase the binding degree of water, with monosaccharides showing higher numbers of hydrogen bonds and free water molecules but polysaccharides exhibiting less apparent hydration depending on the type of glycosidic bonds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Mechanics
Smitha Maretvadakethope, Andrew L. Hazel, Bakhti Vasiev, Rachel N. Bearon
Summary: In this study, we investigate the effect of boundary conditions on the flow distribution and preferred cell orientations in dilute swimmer suspensions in Poiseuille flow. We compare individual-based stochastic models with continuum models to understand under what conditions specific continuum boundary conditions are mathematically valid. We also examine the interplay between rotation driven by shear flow and rotational diffusion on the spread of preferred cell orientations.
JOURNAL OF FLUID MECHANICS
(2023)
Article
Chemistry, Multidisciplinary
Kristoffer W. Bo Hunvik, Patrick Loch, Dirk Wallacher, Alexsandro Kirch, Leide P. Cavalcanti, Martin Riess, Matthias Daab, Vegard Josvanger, Sven Graetz, Fabiano Yokaichiya, Kenneth Dahl Knudsen, Caetano Rodrigues Miranda, Josef Breu, Jon Otto Fossum
Summary: The research reveals that as the interlayer surface charge in clay minerals decreases, the adsorption capacity for CO2 increases and the pressure threshold for adsorption and swelling in response to CO2 decreases. Different layer charges in clay minerals exhibit varying CO2 adsorption capacities and release mechanisms.
Article
Chemistry, Physical
Shizhong Zhang, Chuanbiao Zhang, Shuwang Wu, Xin Zhou, Zhiyuan He, Jianjun Wang
Summary: This study identified the effects of F- and NH4+ on the shape and growth rate of single ice crystals, with F- accumulation around the ice/solution interface playing a crucial role. Understanding ion-specific effects on ice growth opens up possibilities for improving fields such as freeze desalination and cryopreservation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Debdas Dhabal, Zhitong Jiang, Akash Pallath, Amish J. Patel
Summary: This study investigates the collapse transition of a hydrophobic polymer solvated in water and in a nonpolar solvent through molecular simulations. The results show that an external potential can trigger the transition by perturbing the hydration waters of the polymer, and the bottleneck to collapse is the formation of a sufficiently large cluster and its collective dewetting process. Interestingly, the mechanistic details of the collapse transition are qualitatively similar in water and in octane.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Hugh P. Ryan, Zachary S. Fishman, Jacob T. Pawlik, Angela Grommet, Malgorzata Musial, Felix Rizzuto, James C. Booth, Christian J. Long, Kathleen Schwarz, Nathan D. Orloff, Jonathan R. Nitschke, Angela C. Stelson
Summary: The environment around a host-guest complex is determined by intermolecular interactions and plays a crucial role in their solubility and reaction rates. However, these interactions are difficult to detect with standard analytical techniques. In this study, we used microwave microfluidic measurements and principal component analysis to quantify the hydration and ion pairing of a coordination cage. The results showed that introducing guest molecules into the solution displaced the bound counterions and the solvent solubility of the guest had the greatest impact on the solvent and ion-pairing dynamics surrounding the host.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Braden M. Weight, Andrew E. Sifain, Brendan J. Gifford, Dmitri Kilin, Svetlana Kilina, Sergei Tretiak
Summary: The covalent functionalization of single-walled carbon nanotubes with organic molecules can enhance their optical functionality, including single-photon emission. Interactions between two sp3 defects in well-spaced distances conform to the effective model of J-aggregates, resulting in a red-shifted and optically allowed bright lowest energy exciton. This design strategy enables tunable near-infrared emission for SWCNTs.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Suranjana Chakrabarty, Anup Ghosh
Summary: Using infrared spectroscopy and density functional theory (DFT) calculations, we investigated the interactions between amide 1 and phenol derivatives (para-chlorophenol (PCP) and para-cresol (CP)). We found that amide I was involved in vibrational coupling with symmetric and asymmetric CC modes of different phenolic derivatives, and this coupling varied with different guest aromatic phenolic compounds. Substituting phenol affected the pattern of vibrational coupling with amide I. The symmetric and asymmetric CC modes of PC were significantly coupled with amide 1, while for PCP, the symmetric CC mode had significant coupling but the asymmetric mode had negligible coupling with amide I. Our findings provide valuable insights into the nature of vibrational coupling and its dependency on different factors.
Review
Chemistry, Multidisciplinary
Feiyi Zhang, Lanlan Yu, Wenbo Zhang, Lei Liu, Chenxuan Wang
Summary: Hydrophobic interaction serves as a crucial driving force for creating diverse supramolecular architectures, with evidence suggesting its non-additive nature and susceptibility to chemical context. Quantifying hydrophobic interaction at the nanoscale remains a significant challenge. Recent efforts have focused on understanding the impact of proximal polar groups on the magnitude of this interaction.
Article
Polymer Science
Caterina Branca, Valeria Conti Nibali, Khaoula Khouzami, Ulderico Wanderlingh, Giovanna D'Angelo
Summary: The study compared the associative properties of Pluronic F127 in the presence of chitosan and guar gum, revealing significant differences above the sol-gel transition, such as different processes including unimers diffusion, individual hydrated micelles, and large micellar aggregates. These differences were attributed to the molecular weight and ionic character of the polysaccharides impacting the diffusing entities and the nature of the bonds between micelles formed after the sol-gel transition.
INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION
(2021)
Article
Biochemistry & Molecular Biology
Victoria T. Lim, J. Alfredo Freites, Francesco Tombola, Douglas J. Tobias
Summary: This study investigated two Hv1 inhibitors, 2GBI and GBIC, and found substantial differences in their ability to block proton conduction and permeate the cellular membrane, highlighting the importance of understanding the membrane permeability of these compounds for potential therapeutic applications.
JOURNAL OF MEMBRANE BIOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Valentino Romano, Leyla Najafi, Albertus Adrian Sutanto, Giorgio Schileo, Valentin Queloz, Sebastiano Bellani, Mirko Prato, Sergio Marras, Mohammad Khaja Nazeeruddin, Giovanna D'Angelo, Francesco Bonaccorso, Giulia Grancini
Summary: This study successfully developed a new method to create mixed-cation low-dimensional perovskite films, demonstrating high crystal quality and enhanced carrier lifetime characteristics, doubling the power conversion efficiency to 15% in reference devices.
Article
Chemistry, Physical
Marina Katava, Guillaume Stirnemann, Maria Pachetti, Simone Capaccioli, Alessandro Paciaroni, Fabio Sterpone
Summary: The study investigates the impact of macromolecular crowding on protein stability, revealing that the flexibility and interactions of crowders alleviate the stabilizing contributions of the static volume effect.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Valeria Libera, Elena A. Andreeva, Anne Martel, Aurelien Thureau, Marialucia Longo, Caterina Petrillo, Alessandro Paciaroni, Giorgio Schiro, Lucia Comez
Summary: This study employed a structure-based strategy to investigate the interaction between TMPyP4 porphyrin and a human telomeric sequence, revealing that porphyrin binding promotes dimerization and light irradiation can control the dimer fraction. Changes in quaternary structure were found to be closely correlated with modifications at the secondary structure level.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Valeria Conti Nibali, Caterina Branca, Ulderico Wanderlingh, Giovanna D'Angelo
Summary: This study investigated the vibrational signature of two different phospholipids in the far-infrared region to evaluate the effect of headgroup composition on intermolecular interactions. The presence of additional hydrogen bonds in phosphatidylethanolamine (PE) compared to phosphatidylcholine (PC) affected water penetration and severely reduced the hydration capability of PE lipids.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Simone Pezzotti, Federico Sebastiani, Eliane P. van Dam, Sashary Ramos, Valeria Conti Nibali, Gerhard Schwaab, Martina Havenith
Summary: Hydration free energies are determined by the delicate balance between hydrophobic and hydrophilic interactions. A spectroscopic approach using THz spectroscopy allows direct access to the contributions of cavity formation and hydrophilic interactions, and enables the separate determination of the thermodynamic effects of hydrophobic and hydrophilic interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Physical
Rosaria Verduci, Valentino Romano, Giuseppe Brunetti, Narges Yaghoobi Nia, Aldo Di Carlo, Giovanna D'Angelo, Caterina Ciminelli
Summary: Solar cells are widely used in aerospace applications as the most reliable energy generation systems. New solar cell technologies based on CIGS and PSCs have emerged as promising candidates due to their lightweight, flexibility, cost-effectiveness, and exceptional radiation resistance. This review discusses the advancements and challenges of solar cells for aerospace applications, including the performance and radiation resistance evaluation of different types of solar cells, as well as the influence of 2D materials on solar cell performance and stability.
ADVANCED ENERGY MATERIALS
(2022)
Review
Chemistry, Physical
Valentino Romano, Antonio Agresti, Rosaria Verduci, Giovanna D'Angelo
Summary: Perovskite solar cells have the potential to be used in space technologies due to their thin, lightweight, low-cost, and flexible nature. However, the high-energy radiation in the extraterrestrial environment can cause premature failure of these devices. This review discusses the status and perspectives of perovskite photovoltaics in space applications, including the radiation hardness of perovskites and the effects of the space environment on device architecture and components.
ACS ENERGY LETTERS
(2022)
Article
Multidisciplinary Sciences
Teresa Bottari, Valeria Conti Nibali, Caterina Branca, Marco Grotti, Serena Savoca, Teresa Romeo, Nunziacarla Spano, Maurizio Azzaro, Silvestro Greco, Giovanna D'Angelo, Monique Mancuso
Summary: For the first time, anthropogenic microparticles (AMs) were found in samples of Trematomus bernacchii collected in 1998 in the Ross Sea. Most of the AMs identified were natural and synthetic fibers. These findings not only contribute to the understanding of pollution levels in the Antarctic ecosystem, but also highlight the presence of microplastics and anthropogenic fiber pollution in the Antarctic marine food web by the late '90s.
SCIENTIFIC REPORTS
(2022)
Article
Engineering, Biomedical
Valeria Conti Nibali, Giovanna D'Angelo, Antonella Arena, Carmine Ciofi, Graziella Scandurra, Caterina Branca
Summary: Achieving homogenous dispersion of nanoparticles in a polymeric matrix is a great challenge. This study focuses on investigating the role of different factors on the dispersion properties of TiO2 in pluronic F-127 mixtures. The results provide insights into the most favorable conditions and a possible strategy for designing functional nanoparticle-polymer systems.
JOURNAL OF FUNCTIONAL BIOMATERIALS
(2022)
Article
Computer Science, Interdisciplinary Applications
Andrea Mandanici, Giuseppe Mandaglio, Valeria Conti Nibali, Giacomo Fiumara, Giovanni Pirrotta
Summary: Computer science skills are highly valuable in studying, practicing, and communicating physics. To make students aware of this and offer them a new and appealing approach to physics, we have developed study materials for an introductory course in physics for computer science, using open source software. These materials, organized as Jupyter notebooks on GitHub, cover fundamental physics concepts related to everyday life and provide examples of Python code implementation.
COMPUTING IN SCIENCE & ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Giovanni Carini, Antonino Bartolotta, Gaetano Di Marco, Barbara Fazio, Mauro Federico, Valentino Romano, Giuseppe Carini, Giovanna D'Angelo
Summary: Applying high pressure on liquid B2O3 results in the formation of fourfold coordinated boron atoms and the presence of two species in the liquid structure. Pressure quenching of the liquid preserves the two species, forming boroxol rings and pentaborate groups. These polyamorphic glasses have a single glass transition temperature, higher T-g and lower thermodynamic fragility compared to normal B2O3. An inverse liquid-liquid phase transition is observed at higher temperatures.
Review
Chemistry, Multidisciplinary
Valentino Romano, Giovanna D'Angelo, Siglinda Perathoner, Gabriele Centi
Summary: The review article focuses on the analysis of solar-to-fuel direct conversion devices using current density as a fundamental figure of merit. It compares different device configurations and types of solar fuels produced from small molecules, while discussing the relevance of physico-chemical mechanisms involved in device operation and the need to operate these cells in conjunction with sun concentration for large-scale applications.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
