Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors for the segment density and charge density are calculated and used to study the role of fluctuations in the electrostatic and chemical potential fields beyo...

tio2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (dmmp) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. the prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. transition metal ions including pt, pd and ni...

The title double salt containing two distinct, differently protonated hexa-molybdoplatinate(IV) polyanions, Na6[H5.5 α-PtMo6O24][H4.5 α-PtMo6O24]·29H2O, has been synthesized by a hydro-thermal reaction at ca pH 1.80. The positions of the H atoms in the polyanions were established from difference Fourier maps and confirmed by the inter-polyanion hydrogen bonds, bond-distance elongation, and bond...

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. in the present research, 2d molecular dynamics simulations have been used to investigate such behaviors. performing the planar simulations can provide a ...

this review paper provides researcherwith a comprehensive information about the carbon nano tubes and the catalyst parameters that influences theproduction and morphology of the of carbon nano tubes.carbon nanotubes, referred to as cnts, are one of the most important materials used in electrical, mechanical, thermal, chemical and textile industries. since discovery of cnts in 1991, many scienti...

The title compound, K5[H2PtV9O28]·9H2O, containing the nona-vanado-platinate(IV) polyanion, was obtained by hydro-thermal reaction at pH = 4.2. The polyanion has approximate mm2 (C 2v ) symmetry. The two platinum-bound μ2-O atoms are protonated in the polyanion. The heteropolyanions form inversion-generated dimers, {[H2PtV9O28]2}(10-), held together by μ2-O-H⋯μ2-O and μ2-O-H⋯μ3-O hydrogen bonds...

salicylic acid-formaldehyde-m-cresol (sfm) terpolymer had been synthesized in dmf media by conventional method. the resulting resin had been characterized by ftir spectra, elemental and thermogravimetric analyses. the morphology of sfm resin had been studied by sem and optical photograph. various parameters like rate of equilibration, effect of ph on ion exchange capacity and effect of concentr...

The energy transition requires substantial amounts of metals such as copper, nickel, cobalt and lithium. Are these a key bottleneck? We identify metal-specific demand shocks, estimate supply elasticities pin down the price impact in structural scenario analysis. Metal prices would reach historical peaks for an unprecedented, sustained period net-zero emissions scenario. total value production r...