Materials Literature
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Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted Jury, S. et al. "Simulation of amphiphilic mesophases using dissipative particle dynamics," Phys. Chem. Chem. Phys. vo…
Nanocrystalline titanium dioxide (nano-TiO(2)) is an important material used in commerce today. When designed appropriately it can generate reactive species (RS) quite efficiently, particularly under ultraviolet (UV) illumination; this feature is exploited in applications ranging from self-cleaning glass to low-cost s…
We critically evaluate the uncertainties in the stress autocorrelation function obtained from equilibrium molecular dynamics simulation of model polymer melts. This quantity is central to evaluating transport properties, e.g., the complex modulus and the viscosity. In contrast to the intuitive expectation that simulat…
A high-precision structure of tetracobalt diniobium nonaoxide, Co 4 Nb 2 O 9 , is presented, based on X-ray single-crystal data. The space group and cation distribution previously obtained from powder data [Bertaut, Corliss, Forrat, Aleonard & Pauthenet (1961). J. Phys. Chem. Solids , 21 , 234–251] are confirmed.
Nanodissection of single fibrous long spacing (FLS) type collagen fibrils by atomic force microscopy (AFM) reveals hierarchical internal structure: Fibrillar subcomponents with diameters of approximately 10 to 20 nm were observed to be running parallel to the long axis of the fibril in which they are found. The fibril…
Abstract A series of ionic pseudo‐octahedral trans ‐hydrido(nitrile)iron( II ) complexes with the general formula [Fe(H)(dppe) 2 (4‐NCR)][PF 6 ] [dppe = 1,2‐bis(diphenylphosphanyl)ethane; R = acceptor‐substituted conjugated ligand] have been synthesised by chloride abstraction from the starting compound trans ‐[FeHCl(…
Abstract Constant rate thermal analysis (CRTA) has been used for the first time to study the kinetics of the carbothermal reduction of V 2 O 5 in nitrogen to obtain vanadium nitride. It is noteworthy to point out that CRTA method allows both a good control of pressure in the sample surroundings and the use of reaction…
We report a series of calix[4]arene Mo(VI) dioxo complexes M2RC4MoO2 (M = alkali metal, R = H or Bu(t)) that were fully characterized by NMR, X-ray, IR, UV/vis, and elemental analysis. Molybdocalix[4]arene structures can be controlled via lower rim deprotonation, groups at para positions of calix[4]arene, and alkali m…
To depress evaporation of boron oxide during the high-temperature synthesis of borates, a sol–gel route followed by calcination was used to grow various aluminium borate nanowires. The morphology and structure of Al 4 B 2 O 9 and Al 18 B 4 O 33 nanowires could be controlled by adjusting the boron oxide content in the…
A subtle interplay of covalent bond, hydrogen bond, aurophilic interactions, and steric hindrance controls the nuclearity and the luminescent properties of [Au{2-PyN C(E)Me}] n (E = O, NH) complexes. For E = O a molecular structure with n = 4 is formed, describing a 20-membered tetrametallacycle. For E = NH the struct…
Abstract An all‐oxide transparent p–n heterojunction on a glass substrate was fabricated. The structure of the diode was ITO electrode/p‐CuAlO 2 /n‐ZnO/In electrode on the glass substrate. The p‐CuAlO 2 thin film was deposited by e‐beam evaporation, which was annealed by the wet‐oxidation method. The p–n heterojunctio…
This paper describes the syntheses of boat-shaped core–shell Au–Ag bimetallic nanoparticles (NPs) and Au–Ag bimetallic nanowires (NWs). Initially, gold nanorods (AuNRs) having lengths and widths of 70 ± 18 and 12 ± 2 nm, respectively, were prepared from gold seeds in the presence of hexadecyltrimethylammonium bromide…
A previously proposed model for molecular dynamics (MD) simulation of liquid sulfur dioxide, SO(2), has been reviewed. Thermodynamic, structural, and dynamical properties were calculated for a large range of thermodynamic states. Predicted (P,V,T) of simulated system agrees with an elaborated equation of state recentl…
Highly aligned silver nanowire arrays are synthesized under direct current electric field (DCEF) treatment by a solid state ionics method without any template at normal temperature and pressure. The degree of alignment of the synthesized nanowires increases with increase of the DCEF strength. The mechanism of the effe…
Differential scanning calorimetry experiments have been performed under magnetic field in $R{\mathrm{Co}}_{2}$ Laves phases compounds ($R=\mathrm{Pr}$, Nd, Tb, Dy, Ho, and Er). The thermodynamical nature of the ferromagnetic transitions in $\mathrm{Pr}{\mathrm{Co}}_{2}$ and $\mathrm{Nd}{\mathrm{Co}}_{2}$ is clarified,…
The dependence of magnetotransport behaviors on $A$-site disorder induced by $A$-site cational size mismatch in ferromagnetic manganites is investigated by characterizing a series of samples with the same $A$-site cational mean radius $⟨{r}_{A}⟩=1.20\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$ but different $A$-site ion…
The extent of polymerization of liquid sulfur up to 731 K has been obtained using Raman scattering. The data reveal the absence of a maximum in the polymerization curve. The obtained results are discussed in the spirit of computer simulations that suggest the existence of a maximum which depends on the bond breaking e…
High temperature performance of polymers depend mainly on their glass transition temperature T g . Polymers with high T g , however, often tend to have low toughness. In this work, a model polyethylene like polymer is analysed to understand the reason for this phenomenon. To this end, molecular dynamics simulations ar…
A systematic study of the dehydrogenation process of undoped and of catalyzed NaAlH4 by means of anelastic spectroscopy is presented. Evidence is reported of the formation of a highly mobile species during decomposition, which has been identified in off-stoichiometric AlH6-x units, giving rise to fast H vacancy local…
Abstract Boron‐containing novolac resins were prepared through the modification of a commercial novolac resin with different contents of bis(benzo‐1,3,2‐dioxaborolanyl) oxide. Their thermal and flame‐retardant properties were measured. Then, they were crosslinked with hexamethylenetetramine, and their thermal, thermod…