Materials Literature
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Extracts of Spondias mombin L. (Anacardiacea) is used in the traditional medicine of Africa and Latin America to treat many inflammatory conditions, with repeated claims of efficacy. However, there are no scientific data yet to support these claims and the mechanism through which the extract may be acting is still unk…
Metadynamics is employed to sample the configurations available to calcium carbonate nanoparticles in water, and to map an approximate free energy as a function of crystalline order. These data are used to investigate the validity of bulk and ideal surface energies in predicting structure at the nanoscale. Results ind…
Phonon frequencies at the \ensuremath{\Gamma}, $X$, $M$, and $R$ points of the Brillouin zone (BZ) in the cubic phase of Ba(Ti,Zr,Hf)O${}_{3}$ were calculated by the frozen phonon method using density functional theory with the hybrid exchange correlation functional PBE0. The calculations use linear combination of ato…
A series of neutral oxamato-bridged heterobimetallic chains of general formula [MCu(L(x)2 (S)2] · p S · q H2O [p = 0-1, q = 0-2.5; L1 = N-2,6-dimethylphenyloxamate, S = DMF with M = Mn (1a) and Co (1b); L2 = N-2,6-diethylphenyloxamate, S = DMF with M = Mn (2a) and Co (2b) or S = DMSO with M = Mn (2c) and Co (2 d); L3…
Magnetic measurements and neutron powder diffraction experiments on Ni50Mn33Sn17 and Ni45Co5Mn33Sn17 alloys were performed in order to establish the magnetic structures and the effects of Co substitution on the magnetic properties. It was shown that the magnetic coupling between the Mn moments on the 4a and 4b sites c…
By understanding the role of DMF as a hydride source via a Pd-catalyzed reaction and switching to CH(3)CN solvent, an efficient route for the synthesis of emeraldicene and some new substituted derivatives is reported with potential application in organic electronics. Additionally, the nucleophilic alkylation of emeral…
Multiwavelength Raman microspectroscopy (MWRM) analysis for characterization of soot structure and reactivity was developed. This new method is based on the dispersive character of carbon D mode in Raman spectra (i.e., red shift and increase in intensity at higher excitation wavelength, λ(0)). The approach was proven…
Our ab initio theory calculations predict a semiconducting band structure of I-Mn-V compounds. We demonstrate on LiMnAs that high-quality materials with group-I alkali metals in the crystal structure can be grown by molecular beam epitaxy. Optical measurements on the LiMnAs epilayers are consistent with the theoretica…
We report the finding of a novel grain-boundary structural phase transition in both molecular-dynamics and phase-field-crystal simulations of classical models of bcc Fe. This transition is characterized by pairing of individual dislocations with mixed screw and edge components. We demonstrate that this type of transit…
Abstract Poly(ethylene terephthalate) (PET) resin is one of the most widely used thermoplastics, especially in packaging. Because thermal and hydrolytic degradations, recycled PET (RPET) exhibits poor mechanical properties and lacks moldability. The effects of adding elastomeric modifiers, chain extenders (CE), and po…
The oil-water-gas environments of oil production facilities harbour abundant and diverse microbial communities that can participate in deleterious processes such as biocorrosion. Several molecular methods, including pyrosequencing of 16S rRNA libraries, were used to characterize the microbial communities from an oil p…
Gaining an understanding the dynamic behaviors of dopant atoms in silicon nanowires (SiNWs) is the key to achieving low-power and high-speed transistor devices using SiNWs. The segregation behavior of boron (B) and phosphorus (P) atoms in B- and P-doped SiNWs during thermal oxidation was closely observed using B local…
Epitaxial Ti3SiC2 (0001) thin film contacts were grown on doped 4H-SiC (0001) using magnetron sputtering in an ultra high vacuum system. The specific contact resistance was investigated using linear transmission line measurements. Rapid thermal annealing at 950 °C for 1 min of as-deposited films yielded ohmic contacts…
The paper reports preparation, surface, and textural characterization of Cu and Ni modified MCM-41 and its application for hydrodehalogenation of chlorobenzene. A series of Cu/Ni modified MCM-41 samples were synthesized by the co-condensation method by varying the amount of Ni and further characterized by various phys…
In order to ensure that vacuum electronic devices work with high overall efficiency, it is required to use materials with low secondary electron emission to fabricate or coat collectors, grids, and envelope walls of the devices. We report that the secondary electron yields of monolayer graphenes are ultralow, comparab…
Superpositioning of relaxation data as a function of the product variable TV(γ), where T is temperature, V the specific volume, and γ a material constant, is an experimental fact demonstrated for approximately 100 liquids and polymers. Such scaling behavior would result from the intermolecular potential having the for…
Polarized Raman spectra of NiFe${}_{2}$O${}_{4}$ (NFO) films of varying thickness and growth temperature are investigated and discussed. We find that the relaxed films obtained at higher temperatures on MgAl${}_{2}$O${}_{4}$ (MAO) substrate exhibit spectra identical to those of single crystals and provide strong indic…
In this work, we produced large-area graphene oxide (GO) sheets with fewer defects on the basal plane by application of shear stress in solution to obtain high-quality reduced graphene oxide (RGO) sheets without the need for post-annealing processes. This is described as rheologically derived RGO. The large-area GO sh…
Dynamic viscoelasticity measurements were performed for aqueous dispersions of cellulose nanofibers prepared by TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl radical)-mediated oxidation and subsequent mechanical disintegration in water. The frequency dependence of the storage and loss moduli of 0.02% (w/v) dispersions o…
We have performed density functional theory calculations for a range of neutral, singly, and multiply charged polycyclic aromatic hydrocarbons (PAHs), and their fragmentation products for H-, H(+)-, C(2)H(2)-, and C(2)H(2)(+)-emissions. The adiabatic and vertical ionization energies follow linear dependencies as funct…