Local Structures of Ex-Solved Nanoparticles Identified by Machine-Learned Potentials.

In this study, we identify the local structures of ex-solved nanoparticles using machine-learned potentials (MLPs). We develop a method for training machine-learned potentials by sampling local structures of heterointerface configurations as a training set with its efficacy tested on the Ni/MgO system, illustrating that the error in interface energy is only 0.004 eV/Å2. Using the developed scheme, we train an MLP for the Ni/La0.5Ca0.5TiO3 ex-solution system and identify the local structures for both exo- and endo-type particles. The established model aligns well with the experimental observations, accurately predicting a nucleation size of 0.45 nm. Lastly, the density functional theory calculations on the established atomistic model verify that the kinetic barrier for the dry reforming of methane are substantially reduced by 0.49 eV on the ex-solved catalysts compared to that on the impregnated catalysts. Our findings offer insights into the local structures, growth mechanisms, and underlying origin of the catalytic properties of ex-solved nanoparticles.

Enhanced viscoelastic property of iron oxide nanoparticle decorated organoclay fluid under magnetic field.

Stable hydrophobic nanocomposites of magnetic nanoparticles and clay are prepared by the self-assembly of magnetite (Fe3O4) nanoparticles on surfaces of exfoliated clay platelets. Due to the attractive interaction between hydrophobic groups, oleic acid coated nanoparticles are strongly attached to the surface of cetyl trimethylammonium cation coated clay platelets in organic media. Crystal structure and magnetic property of composite particles are examined using electron microscopy, x-ray diffractometer and vibration sample magnetometer. In addition, composite particles are dispersed in mineral oil and rheological properties of composite particle suspensions are characterized using steady-state and oscillatory measurements. Magnetite nanoparticle decorated organoclay forms a tunable network in mineral oil. When a magnetic field is applied, the composite particle fluid exhibits higher storage modulus and maintains a solid-like property at larger strain. Our results show that the viscoelastic property of the magnetite nanoparticle decorated organoclay fluid is controlled by applying external magnetic field.

Predictive Guide for Collective CO2 Adsorption Properties of Mg-Al Mixed Oxides.

Although solid adsorption processes offer attractive benefits, such as reduced energy demands and penalties compared with liquid absorption processes, there are still pressing needs for solid adsorbents with high adsorption capacities, thermal efficiencies, and energy-intensive regeneration in gas-treatment processes. The CO2 adsorption capacities of layered double oxides (LDOs), which are attractive solid adsorbents, have an asymmetric volcano-type correlation with their relative crystallinities. Furthermore, new collective adsorption properties (adsorption capacity, adsorptive energy and charge-transfer amount based on the adsorbent weight) are proposed based on density functional theory (DFT) calculations and measured surface areas. The correlation of these collective properties with their crystallinities is in good agreement with the experimentally measured CO2 adsorptive capacity trend, providing a predictive guide for the development of solid adsorbents for gas-adsorption processes.

F and Ti doped silicate nanocomposite thin films for antimicrobial and easy clean applications.

Titanium isopropoxide (TIPO), tetraethyl orthosilicate (TEOS) and Fluoroalkylsilane (FAS) silane precursor were employed to coat transparent thin film on the glass substrate and these effectively prevents pollution on the glass from microorganisms. The each nanocomposition film was prepared by sol-gel method, the solution of nanocomposite was coated by spin coater with 1200 rpm for 30 sec and cured by thermal at 100 degrees C on glass which surface treated with Piranha solution. The nanocomposite films with highly self cleaning efficacy were fabricated and studied for various molar compositions of TEOS, TIPO and FAS. TEOS/TIPO film in glass substrate shows an optical transparency over 90% up to 30 mol% of TIPO in TEOS/TIPO composite films and also FAS incorporated up to 4 mol% onto TEOS/TIPO films. The anti-microbial efficiency of the nanocomposite film was improved 30% when it was exposed under UV light radiation than that in ambient condition.

Rheological behavior of clay-nanoparticle hybrid-added bentonite suspensions: specific role of hybrid additives on the gelation of clay-based fluids.

Two different types of clay nanoparticle hybrid, iron oxide nanoparticle clay hybrid (ICH) and Al(2)O(3)-SiO(2) nanoparticle clay hybrid (ASCH), were synthesized and their effects on the rheological properties of aqueous bentonite fluids in steady state and dynamic state were explored. When ICH particles were added, bentonite particles in the fluid cross-link to form relatively well-oriented porous structure. This is attributed to the development of positively charged edge surfaces in ICH that leads to strengthening of the gel structure of the bentonite susensions. The role of ASCH particles on the interparticle association of the bentonite fluids is different from that of ICH and sensitive to pH. As pH of ASCH-added bentonite suspensions increased, the viscosity, yield stress, storage modulus, and flow stress decreased. In contrast, at low pH, the clay suspensions containing ASCH additives were coagulated and their rheological properties become close to those of ICH added bentonite fluids. A correlation between the net surface charge of the hybrid additives and the rheological properties of the fluids indicates that the embedded nanoparticles within the interlayer space control the variable charge of the edge surfaces of the platelets and determine the particles association behavior of the clay fluids.

Mixed micelle-template route to mesoporous silica.

Mesoporous silica materials were prepared through a novel mixed micelle-template method which was employed by alkyl polyethylene oxide (C16,E20) and C2-ceramide. X-ray diffraction patterns clearly showed the formation of mesoporous silica by contribution of mixed micelle-template up to 3/1 weight ratio (C16E20/C2-ceramide). TEM and N2 adsorption isotherms analyses indicated that the mesoporous structure was maintained even after encased C2-ceramides. However, when the weight ratio of C16E20/C2-ceramide exceeds 2/2, less ordered and irregular pore structure was observed. According to the in-vitro experiment on cancer cells such as MCF-7, HOS, and HepG2, the simultaneously encapsulated C2-ceramide shows apoptosis. Therefore, the present results could provide a new method for mesoporous material as drug delivery system.

One-pot synthetic route to polymer-silica assembled capsule encased with nonionic drug molecule.

A novel combinational drug delivery system, in which drug molecules could be dually encapsulated by soft (polymer) and hard (inorganic) vehicles has been successfully prepared via a simple one-pot synthesis; its improved chemotherapeutic efficacy has been verified through in vitro experiments.