The adsorption of macromolecules on solid surfaces is of great importance in the field of nanotechnology, biomaterials, biotechnological, and food processes. In the field of oenology adsorption of wine macromolecules such as polyphenols, polysacchari...
The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2 systems were calculated and indicated through the calculated surfa...
Metallic biomaterials play essential roles in modern medical devices, but their long-term performance depends critically on protein adsorption and subsequent cellular responses at material interfaces. This review examines the molecular mechanisms gov...
The nanoscale surface topography of biomaterials can have strong effects on protein adsorption. While there are numerous surface statistical parameters for the characterization of nanorough surfaces, none of them alone provides a complete description...
In this work, the adsorption of CO onto the surface of the transition metal Ni at different coverage levels was explored based on the density functional theory (DFT). The corresponding periodic slab plate models were established, and the adsorption p...
This study aims to evaluate the adsorptive, adhesive, and wetting energetic properties of five commercially available cleansers in contact with model dental polymer (PMMA). It was assumed that the selected parameters allow for determining the optimal...
The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and othe...
A quantitative understanding of the molecular-scale mechanisms of radionuclide sorption on different clay minerals is crucial for the development and safe implementation of geological nuclear waste disposal technologies. We apply classical molecular...
Cerussite is a lead oxide mineral resource that is typically enriched through sulfidization flotation. The surface sulfidation degree and the high solubility of cerussite strongly affect the flotation ability of cerussite. In the current work, lead i...
Based on first principles density functional theory (DFT) methods, this study employed the Cambridge Serial Total Energy Package (CASTEP) module within Materials Studio (MS) software under the generalized gradient approximation to investigate the ads...
Calcium ions are common in flotation process water, and have a significant effect on the molybdenite floatability, making separation of molybdenite from other minerals more difficult. Therefore, to improve the separation selectivity, the research of...
The adsorption behaviors of CO and H2 to FeO onto CaO surfaces have been studied using the density functional theory (DFT) to determine the reactions of FeO by CO and H2. The adsorption mechanisms of FeO clusters on the CaO(100) and CaO(110) surfaces...
C6F12O has been recognized as an environmentally friendly substitute applied in the fire protection, insulation equipment, and refrigeration industry. The stability and catalytic decomposition characteristics of C6F12O in the presence of metals are c...
The adsorption of organic molecules on graphene surfaces is a crucial process in many different research areas. Nano-sized carbon allotropes, such as graphene and carbon nanotubes, have shown promise as fillers due to their exceptional properties, in...
The effects of solution concentration and pH on the formation and surface structure of 2-pyrimidinethiolate (2PymS) self-assembled monolayers (SAMs) on Au(111) via the adsorption of 2,2′-dipyrimidyl disulfide (DPymDS) were examined using scanni...
Manganese monoxide (MnO), a versatile manganese oxide, is highly regarded for its potential to address heavy metal and radioactive contamination effectively. In this study, we investigated the adsorption mechanism of strontium nitrate solution on MnO...
Adsorption of hydrogen on Al(111), Cu(111), Mg(0001), and Ti(0001) surfaces have been investigated by means of first principles calculation. The calculation of surface energy indicates that Mg(0001) is the most stable surface, while Ti(0001) is the m...
The two elements, yttrium and holmium, form a geochemical twin pair as their cations possess equivalent ratios of charge to radius. However, despite their equal electrostatics, a subtle difference in their fluoride or chloride affinity is known withi...
Elucidating the interfacial interaction mechanisms between biomolecules and metal surfaces is crucial for designing functionalized biomedical materials. This study employs first-principles calculations based on density functional theory (DFT) to inve...
The advanced Gas Insulated Switchgear/Gas Insulated Lines (GIS/GIL) transmission equipment serves as an essential physical infrastructure for establishing a new energy power system. An analysis spanning nearly a decade on faults arising from extra/ul...
Many important drugs in pharmaceutical applications are poorly soluble. Solubilization, which is diffusion through biological barriers, and the control of local administration are crucial steps for bioavailability and to avoid cytotoxic effects. Hybr...
Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic...
The surfaces of 3D printed titanium prostheses have major impacts on the clinical performance of the prostheses. To investigate the surface effects of the products generated by 3D printed titanium on osseointegration, six surface types of titanium di...
In this study, we considered the structural stability, electronic properties, and phonon dispersion of the cubic (c-ZrO2), tetragonal (t-ZrO2), and monoclinic (m-ZrO2) phases of ZrO2. We found that the monoclinic phase of zirconium dioxide is the mos...
The influence of nanoscale surface topography on protein adsorption is highly important for numerous applications in medicine and technology. Herein, ferritin adsorption at flat and nanofaceted, single-crystalline Al2O3 surfaces is investigated using...
The surface tensions (σ) of binary solutions of diiodomethane (DIM, 1)–furfural (FA, 2), DIM (1)–N,N-dimethylformamide (DMF, 2), and FA (1)–DMF (2) were determined at 25 °C over the entire bulk composition range, and the s...
Surface heterogeneity of minerals can significantly affect the adsorption of collectors. Petroleum sulfonate is widely used as a fluorite collector, but how the surface heterogeneity of fluorite influences the adsorption of alkyl sulfonates remains u...
We characterized the adsorption of triglycine molecules on a pyrite surface under several simulated environmental conditions by X-ray photoemission spectroscopy. The triglycine molecular adsorption on a pyrite surface under vacuum conditions (absence...
The measured dynamic surface tension of a water drop in air saturated by heptane vapor shows a sharp decrease from about 60 mN m−1 to 40 mN m−1, and less after a certain adsorption time. The observed adsorption kinetics is analyzed by a theoretical m...
The theory of multilayer adsorption of gases, namely the Pickett equation, has been developed to the case of adsorption on arbitrary surfaces in a molecular and a topological approach. We present the prediction of the fractal dimension for the surfac...
Titanium and its alloys, specially Ti6Al4V, are among the most employed materials in orthopedic and dental implants. Cells response and osseointegration of implant devices are strongly dependent on the body–biomaterial interface zone. This interface...
Food processing and consumption involves multiple contacts between biological fluids and solid materials of processing devices, of which steel is one of the most common. Due to the complexity of these interactions, it is difficult to identify the mai...
The theoretical description of the adsorption of proteins at liquid/fluid interfaces suffers from the inapplicability of classical formalisms, which soundly calls for the development of more complicated adsorption models. A Frumkin-type thermodynamic...
Tectonic coal is a kind of soft coal that is generated during tectonic movement. Gas outbursts usually occur in seams containing both virgin coal and tectonic coal. To reveal the adsorption characteristics of this type of coal seam (containing both v...
In view of the characteristics and risks of ammonia, its removal is important for industrial production and environmental safety. In this study, viscose-based activated carbon fiber (ACF) was used as a substrate and chemically modified by nitric acid...
To deeply understand the adsorption process of oxygen on the surface of a plutonium gallium system and to reveal the chemical reaction mechanism at the initial stage of oxidative corrosion on the surface of plutonium gallium alloy at a theoretical le...
Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO3 (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is a...
A theoretical model is established to describe the response mechanism of surface acoustic wave (SAW) gas sensors based on physical adsorption on the detector surface. Wohljent’s method is utilized to describe the relationship of sensor output (freque...
The reactivity and adsorption behavior of three pyridine amide additives (Nicotinamide, Pyridine-2-formamide and Pyridine-4-formamide) on the Pt (111) surface was studied by First principle methods. The quantum chemical calculations of molecular reac...
To propel the development of a robust methylmercury immobilisation technology, CH3Hg+ adsorption on montmorillonite surfaces was simulated herein using density functional theory. This study involved a thorough molecular-level analysis, including fact...
We have shown that the adsorption of Cu2+ ions on various metal oxides, depending on the pH of the solution, can be described assuming the formation of only two surface complexes with surface hydroxyl groups SOH: SOCu(OH) and SOCu+. Using an ion-sele...
Quercetin, as one of the most biologically active natural flavonoids, is widely found in various vegetables, fruits and Chinese herbs. In this work, molecularly imprinted polymer (MIP) was synthesized through surface molecular imprinting technology w...
Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the pres...
The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O2. We conducted a systematic investigation into the dissociative adsorption of O2 on the Ag3Au(111) surface using ab initio density functi...
15 December 2022
In order to explore the optimal conditions for the adsorption of Cd2+ in serpentine, this paper studied the adsorption of simulated cadmium solutions with serpentine as an adsorbent. On the basis of a single factor experiment, four factors including...
The requirements for water intended for domestic and economic purposes prompt the search for new solutions in surface water treatment technologies. In this study, the enhancement of coagulation processes by connections with adsorption and/or ozonatio...
Fibronectin is a multi-domain, extracellular matrix protein that plays a number of biological roles. As the adsorption of fibronectin onto the surface of implanted devices can lead to an inflammatory response or bacterial colonisation, understanding...
Banned pesticides are continuously preferred by the planters of the Idukki District irrespective of their toxicity. Among the banned pesticides, acephate is preferred because of its high solubility in water and persistent character. Unfortunately, it...
Three doping models with different aluminum atomic contents on the δ-Pu surface are established. The surface energy of the doping model and the electronic structure at the Fermi level is calculated. After finding out the stable structure, the a...
Straight-chain alkanes (SCA) as collectors can effectively enhance the floatability of molybdenite. In a previous study, SCA were found to have an excellent adsorption effect on the molybdenite [001] surface (MS001), but they exhibited no adsorption...
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