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First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
The role of ionic interactions between sodium dodecyl sulfate, SDS, and sapphire surfaces have been studied using specular neutron reflection to determine the structure and composition of adsorbed surfactant layers. Increasing the pH of the…
We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based graphitic carbon nitride nanotube (CNNT). It is found that…
Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO$_4$) and aluminum sulfate [Al$_2$(SO$_4$)$_3$], adsorption of lead and aluminum were…
A Martian meteorite, magnetic inks, drug targeting, batteries, contrasts for MRI, data storage or even clinical thermo-therapy seem to have no connection, but all have in common a dark mineral called magnetite. However, in each of these…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
The DC transport properties and microwave absorption (at 41 GHz) are measured in a bulk ceramic sample and a film (220 nm thick) of La$_{0.5}$Sr$_{0.5}$CoO$_{3-\delta}$. The samples are polycrystalline. The microwave conductivity, which is…
Sulfur-bearing molecules are commonly detected in dense cores within star-forming regions, but the total sulfur budget is significantly low, when compared to the interstellar medium (ISM) value. The properties of sulfur-bearing molecules…
Recent cyclotron resonance experiments in n-type CdS at ultra-high magnetic fields have revealed a pronounced maximum of the electron cyclotron mass as a function of temperature. In order to interpret these data, we calculate the…
We review the free energy approach to the kinetics of surfactant adsorption at fluid/fluid interfaces. The formalism is applied to several systems. For non-ionic surfactant solutions the results coincide with previous models while…
We studied the interaction between salts and surfactants on the water surface using heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectroscopy. We used sodium dodecyl sulfate (SDS) as a prototype surfactant system at 75…
Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a…
Nickel (Ni) is an economically important metal characterized by its mechanical strength and anticorrosion properties. With the increasing industrial demand for Ni and the depleting accessible Ni primary ores, sustainable technologies are…
Molecular polaritons, hybrid light-matter states resulting from strong cavity coupling of optical transitions, may provide a new route to guide chemical reactions. However, demonstrations of cavity-modified reactivity in clean benchmark…
Compressed Sensing (CS) is an appealing framework for applications such as Magnetic Resonance Imaging (MRI). However, up-to-date, the sensing schemes suggested by CS theories are made of random isolated measurements, which are usually…
The nature and abundance of sulfur chemistry in protoplanetary disks (PPDs) may impact the sulfur inventory on young planets and therefore their habitability. PPDs also present an interesting test bed for sulfur chemistry models, since each…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
Understanding the interaction between hydrogen cyanide (HCN) and silicate surfaces is crucial for elucidating the prebiotic processes occurring on interstellar grain cores, as well as in cometary and meteoritic matrices. In this study, we…